JDW_UD_096
                    3D
 Structure written by MMmdl.
 29 31  0  0  1  0            999 V2000
    1.3870    0.7900   -0.2410 C   0  0  0  0  0  0
    0.2080    1.5610   -0.3500 C   0  0  0  0  0  0
   -1.0040    0.9850   -0.7200 C   0  0  0  0  0  0
   -1.0460   -0.3730   -0.9900 C   0  0  0  0  0  0
    0.1190   -1.1470   -0.9070 C   0  0  0  0  0  0
    1.3520   -0.6000   -0.5250 C   0  0  0  0  0  0
    0.0240   -2.5040   -1.1450 O   0  0  0  0  0  0
    2.4340   -1.3980   -0.4510 N   0  0  0  0  0  0
    3.5720   -0.7830   -0.1100 C   0  0  0  0  0  0
    3.7580    0.5540    0.1940 C   0  0  0  0  0  0
    2.6160    1.3650    0.1540 C   0  0  0  0  0  0
    2.6940    2.7190    0.4050 O   0  0  0  0  0  0
    4.7470   -1.4600   -0.0290 O   0  0  0  0  0  0
    5.6970   -0.5520    0.3190 C   0  0  0  0  0  0
    5.1430    0.7000    0.4640 C   0  0  0  0  0  0
    6.7000   -0.9440    0.4190 H   0  0  0  0  0  0
    5.6720    1.6050    0.7290 H   0  0  0  0  0  0
    2.7560    2.9580    1.8120 C   0  0  0  0  0  0
    2.6580    4.0360    1.9720 H   0  0  0  0  0  0
    3.7200    2.6430    2.2240 H   0  0  0  0  0  0
    1.9350    2.4620    2.3410 H   0  0  0  0  0  0
   -1.8910    1.6070   -0.7890 H   0  0  0  0  0  0
   -2.2230   -0.9710   -1.3480 O   0  0  0  0  0  0
    0.2320    2.6300   -0.1420 H   0  0  0  0  0  0
   -2.9400   -0.3160   -1.3160 H   0  0  0  0  0  0
    0.2720   -2.7770   -2.5240 C   0  0  0  0  0  0
    0.1900   -3.8580   -2.6700 H   0  0  0  0  0  0
    1.2830   -2.4730   -2.8170 H   0  0  0  0  0  0
   -0.4710   -2.2920   -3.1660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 17  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
M  END
> <s_m_entry_id>
1

> <s_m_entry_name>
ConMedNP_fragmentlike.1

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   245.234

> <r_qp_dipole>
     5.351

> <r_qp_SASA>
   413.585

> <r_qp_FOSA>
   161.722

> <r_qp_FISA>
    55.395

> <r_qp_PISA>
   196.469

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   719.175

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0398150

> <r_qp_ACxDN^.5/SA>
   0.0090670

> <r_qp_glob>
   0.9386200

> <r_qp_QPpolrz>
    22.577

> <r_qp_QPlogPC16>
     7.339

> <r_qp_QPlogPoct>
    10.908

> <r_qp_QPlogPw>
     6.924

> <r_qp_QPlogPo/w>
     2.110

> <r_qp_QPlogS>
    -2.107

> <r_qp_CIQPlogS>
    -3.490

> <r_qp_QPlogHERG>
    -3.462

> <r_qp_QPPCaco>
  2955.220

> <r_qp_QPlogBB>
    -0.036

> <r_qp_QPPMDCK>
  1595.886

> <r_qp_QPlogKp>
    -1.560

> <r_qp_IP(eV)>
     8.445

> <r_qp_EA(eV)>
     1.301

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.216

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.394

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
52.698266

$$$$
AN_UY_131
                    3D
 Structure written by MMmdl.
 26 27  0  0  1  0            999 V2000
    1.2220    0.6480   -0.1420 C   0  0  0  0  0  0
   -0.0130    1.2840   -0.2950 C   0  0  0  0  0  0
   -0.0460    2.3330   -0.5780 H   0  0  0  0  0  0
   -1.2000    0.5690   -0.0860 C   0  0  0  0  0  0
   -2.3990    1.2010   -0.2770 O   0  0  0  0  0  0
   -2.2440    2.1100   -0.5830 H   0  0  0  0  0  0
   -1.1690   -0.7830    0.2880 C   0  0  0  0  0  0
   -2.2820   -1.5570    0.4990 O   0  0  0  0  0  0
   -3.2830   -0.9500    1.3110 C   0  0  0  0  0  0
   -3.8150   -1.7500    1.8340 H   0  0  0  0  0  0
   -4.0120   -0.4260    0.6870 H   0  0  0  0  0  0
   -2.8630   -0.2810    2.0710 H   0  0  0  0  0  0
    0.0720   -1.4250    0.3970 C   0  0  0  0  0  0
    0.1460   -2.7430    0.7760 O   0  0  0  0  0  0
    0.0660   -3.5880   -0.3710 C   0  0  0  0  0  0
    0.1550   -4.6240   -0.0300 H   0  0  0  0  0  0
    0.8880   -3.3910   -1.0680 H   0  0  0  0  0  0
   -0.8980   -3.4820   -0.8810 H   0  0  0  0  0  0
    1.2510   -0.7010    0.2040 C   0  0  0  0  0  0
    2.4830   -1.3700    0.3630 O   0  0  0  0  0  0
    3.6980   -0.7120    0.1800 C   0  0  0  0  0  0
    4.7760   -1.2790    0.3110 O   0  0  0  0  0  0
    3.6340    0.7110   -0.1860 C   0  0  0  0  0  0
    4.5850    1.2120   -0.3250 H   0  0  0  0  0  0
    2.4770    1.3550   -0.3390 C   0  0  0  0  0  0
    2.4560    2.4060   -0.6090 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 13 14  1  0  0  0
 13 19  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
M  END
> <s_m_entry_id>
2

> <s_m_entry_name>
ConMedNP_fragmentlike.2

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   222.197

> <r_qp_dipole>
     7.736

> <r_qp_SASA>
   418.087

> <r_qp_FOSA>
   176.040

> <r_qp_FISA>
   107.902

> <r_qp_PISA>
   134.145

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   687.386

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0870620

> <r_qp_ACxDN^.5/SA>
   0.0113610

> <r_qp_glob>
   0.9009450

> <r_qp_QPpolrz>
    20.710

> <r_qp_QPlogPC16>
     6.628

> <r_qp_QPlogPoct>
    11.511

> <r_qp_QPlogPw>
     7.853

> <r_qp_QPlogPo/w>
     1.081

> <r_qp_QPlogS>
    -1.899

> <r_qp_CIQPlogS>
    -2.506

> <r_qp_QPlogHERG>
    -3.775

> <r_qp_QPPCaco>
   938.994

> <r_qp_QPlogBB>
    -0.504

> <r_qp_QPPMDCK>
   462.170

> <r_qp_QPlogKp>
    -2.748

> <r_qp_IP(eV)>
     9.216

> <r_qp_EA(eV)>
     1.096

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.476

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.479

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.750

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
5.019444

$$$$
RDC_0190_1
                    3D
 Structure written by MMmdl.
 30 31  0  0  1  0            999 V2000
    1.6480    0.5510    0.2510 C   0  0  0  0  0  0
    0.3980    1.0730   -0.1240 C   0  0  0  0  0  0
    0.1100    2.4020    0.0800 O   0  0  0  0  0  0
   -1.7180    0.8920   -1.1600 O   0  0  0  0  0  0
   -2.6700    0.1280   -1.8890 C   0  0  0  0  0  0
   -3.5190    0.7800   -2.1140 H   0  0  0  0  0  0
   -3.0440   -0.7100   -1.2910 H   0  0  0  0  0  0
   -2.2550   -0.2180   -2.8410 H   0  0  0  0  0  0
   -0.6560    2.5730    1.2740 C   0  0  0  0  0  0
   -1.6710    2.1840    1.1520 H   0  0  0  0  0  0
   -0.7280    3.6460    1.4730 H   0  0  0  0  0  0
   -0.1720    2.1010    2.1360 H   0  0  0  0  0  0
   -0.5490    0.2740   -0.7970 C   0  0  0  0  0  0
   -0.2480   -1.0650   -1.0520 C   0  0  0  0  0  0
   -0.9450   -1.7260   -1.5560 H   0  0  0  0  0  0
    0.9850   -1.5920   -0.6640 C   0  0  0  0  0  0
    1.2030   -2.6380   -0.8770 H   0  0  0  0  0  0
    1.9330   -0.7860   -0.0210 C   0  0  0  0  0  0
    3.2270   -1.3850    0.3490 C   0  0  0  0  0  0
    4.2440   -0.5290    1.0000 C   0  0  0  0  0  0
    5.5490   -1.1910    1.3300 C   0  0  0  0  0  0
    5.3880   -2.0280    2.0180 H   0  0  0  0  0  0
    6.2600   -0.5080    1.8070 H   0  0  0  0  0  0
    6.0230   -1.5740    0.4210 H   0  0  0  0  0  0
    3.9650    0.7480    1.2590 C   0  0  0  0  0  0
    4.8810    1.5850    1.8730 O   0  0  0  0  0  0
    4.4160    2.4480    1.9480 H   0  0  0  0  0  0
    2.6640    1.3700    0.9250 C   0  0  0  0  0  0
    2.5160    2.5430    1.2470 O   0  0  0  0  0  0
    3.4490   -2.5670    0.1150 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 30  2  0  0  0
 20 21  1  0  0  0
 20 25  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  2  0  0  0
M  END
> <s_m_entry_id>
3

> <s_m_entry_name>
ConMedNP_fragmentlike.3

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   248.235

> <r_qp_dipole>
     4.794

> <r_qp_SASA>
   452.396

> <r_qp_FOSA>
   248.108

> <r_qp_FISA>
   119.504

> <r_qp_PISA>
    84.783

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   769.265

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0298760

> <r_qp_ACxDN^.5/SA>
   0.0138150

> <r_qp_glob>
   0.8974920

> <r_qp_QPpolrz>
    23.515

> <r_qp_QPlogPC16>
     7.164

> <r_qp_QPlogPoct>
    12.503

> <r_qp_QPlogPw>
     9.156

> <r_qp_QPlogPo/w>
     0.855

> <r_qp_QPlogS>
    -2.009

> <r_qp_CIQPlogS>
    -2.457

> <r_qp_QPlogHERG>
    -3.595

> <r_qp_QPPCaco>
   728.857

> <r_qp_QPlogBB>
    -0.606

> <r_qp_QPPMDCK>
   351.465

> <r_qp_QPlogKp>
    -3.135

> <r_qp_IP(eV)>
     9.646

> <r_qp_EA(eV)>
     1.605

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.534

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.189

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.190

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
1.782441

$$$$
UB_MBA_007
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    1.3210    0.8940    0.1800 C   0  0  0  0  0  0
    0.2620    1.6600   -0.3370 C   0  0  0  0  0  0
    0.2890    3.0340   -0.2130 O   0  0  0  0  0  0
   -0.5740    3.4500    0.8470 C   0  0  0  0  0  0
   -0.4310    4.5260    0.9900 H   0  0  0  0  0  0
   -0.3240    2.9470    1.7880 H   0  0  0  0  0  0
   -1.6250    3.2810    0.5930 H   0  0  0  0  0  0
   -0.7720    1.0220   -1.0560 C   0  0  0  0  0  0
   -0.7430   -0.3680   -1.1850 C   0  0  0  0  0  0
    0.2660   -1.1830   -0.6540 C   0  0  0  0  0  0
    0.3900   -2.5600   -0.7210 O   0  0  0  0  0  0
   -0.6600   -3.2590   -1.3750 C   0  0  0  0  0  0
    1.2940   -0.4950    0.0220 C   0  0  0  0  0  0
   -1.9350    1.4570   -1.7500 C   0  0  0  0  0  0
   -2.2810    2.4730   -1.8750 H   0  0  0  0  0  0
   -2.5420    0.3270   -2.2400 C   0  0  0  0  0  0
   -3.4360    0.1480   -2.8200 H   0  0  0  0  0  0
   -1.8330   -0.7770   -1.9020 O   0  0  0  0  0  0
    2.3470   -1.2840    0.5580 O   0  0  0  0  0  0
    3.4260   -0.7260    1.2370 C   0  0  0  0  0  0
    4.3320   -1.4050    1.7020 O   0  0  0  0  0  0
    3.4300    0.7360    1.3690 C   0  0  0  0  0  0
    4.2780    1.1680    1.8880 H   0  0  0  0  0  0
    2.4520    1.4950    0.8790 C   0  0  0  0  0  0
    2.4860    2.5750    0.9870 H   0  0  0  0  0  0
   -0.4320   -4.3280   -1.3200 H   0  0  0  0  0  0
   -1.6180   -3.1030   -0.8680 H   0  0  0  0  0  0
   -0.7140   -2.9900   -2.4340 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 13  2  0  0  0
 11 12  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
4

> <s_m_entry_name>
ConMedNP_fragmentlike.4

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   246.219

> <r_qp_dipole>
     8.173

> <r_qp_SASA>
   431.064

> <r_qp_FOSA>
   167.936

> <r_qp_FISA>
    72.090

> <r_qp_PISA>
   191.038

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   732.625

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0911830

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9117540

> <r_qp_QPpolrz>
    23.706

> <r_qp_QPlogPC16>
     7.096

> <r_qp_QPlogPoct>
    11.008

> <r_qp_QPlogPw>
     6.538

> <r_qp_QPlogPo/w>
     1.608

> <r_qp_QPlogS>
    -1.704

> <r_qp_CIQPlogS>
    -2.994

> <r_qp_QPlogHERG>
    -3.871

> <r_qp_QPPCaco>
  2052.431

> <r_qp_QPlogBB>
    -0.135

> <r_qp_QPPMDCK>
  1076.156

> <r_qp_QPlogKp>
    -1.983

> <r_qp_IP(eV)>
     8.811

> <r_qp_EA(eV)>
     1.019

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.544

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.644

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.480

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
50.597022

$$$$
RDC_0079
                    3D
 Structure written by MMmdl.
 26 27  0  0  1  0            999 V2000
    1.2690    0.7770    0.1120 C   0  0  0  0  0  0
    0.0050    1.4190    0.1790 C   0  0  0  0  0  0
   -0.1190    2.7850    0.1040 O   0  0  0  0  0  0
    0.7900    3.1390    0.0040 H   0  0  0  0  0  0
   -1.1860    0.7110    0.3240 C   0  0  0  0  0  0
   -2.1320    1.2420    0.3710 H   0  0  0  0  0  0
   -1.1530   -0.6740    0.4080 C   0  0  0  0  0  0
   -2.0760   -1.2360    0.5210 H   0  0  0  0  0  0
    0.0690   -1.3420    0.3460 C   0  0  0  0  0  0
    0.0700   -2.4290    0.4140 H   0  0  0  0  0  0
    1.2780   -0.6380    0.2000 C   0  0  0  0  0  0
    2.4940   -1.3360    0.1400 C   0  0  0  0  0  0
    2.4900   -2.4230    0.2080 H   0  0  0  0  0  0
    3.7050   -0.6570   -0.0050 C   0  0  0  0  0  0
    3.7140    0.7380   -0.0930 C   0  0  0  0  0  0
    4.6700    1.2420   -0.2060 H   0  0  0  0  0  0
    2.5150    1.4560   -0.0360 C   0  0  0  0  0  0
    2.4360    2.8310   -0.1150 O   0  0  0  0  0  0
    3.6560    3.5530   -0.2600 C   0  0  0  0  0  0
    3.4080    4.6180   -0.3040 H   0  0  0  0  0  0
    4.1610    3.2900   -1.1950 H   0  0  0  0  0  0
    4.3100    3.4000    0.6050 H   0  0  0  0  0  0
    4.9870   -1.3620   -0.0700 C   0  0  0  0  0  0
    6.0790   -0.8300   -0.1960 O   0  0  0  0  0  0
    4.8600   -2.6990    0.0250 O   0  0  0  0  0  0
    5.7750   -3.0470   -0.0310 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
M  END
> <s_m_entry_id>
5

> <s_m_entry_name>
ConMedNP_fragmentlike.5

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   218.209

> <r_qp_dipole>
     0.837

> <r_qp_SASA>
   426.230

> <r_qp_FOSA>
    91.462

> <r_qp_FISA>
   145.984

> <r_qp_PISA>
   188.784

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   696.821

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0010050

> <r_qp_ACxDN^.5/SA>
   0.0116130

> <r_qp_glob>
   0.8918020

> <r_qp_QPpolrz>
    21.609

> <r_qp_QPlogPC16>
     7.532

> <r_qp_QPlogPoct>
    11.683

> <r_qp_QPlogPw>
     8.737

> <r_qp_QPlogPo/w>
     1.931

> <r_qp_QPlogS>
    -2.449

> <r_qp_CIQPlogS>
    -2.827

> <r_qp_QPlogHERG>
    -2.376

> <r_qp_QPPCaco>
   103.546

> <r_qp_QPlogBB>
    -0.841

> <r_qp_QPPMDCK>
    54.233

> <r_qp_QPlogKp>
    -3.257

> <r_qp_IP(eV)>
     8.428

> <r_qp_EA(eV)>
     0.982

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.450

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    74.321

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.094

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
0.563721

$$$$
RDC_0203
                    3D
 Structure written by MMmdl.
 26 27  0  0  1  0            999 V2000
    1.4370    0.7180    0.3290 C   0  0  0  0  0  0
    0.2530    1.5060    0.3960 C   0  0  0  0  0  0
    0.2430    2.7270    1.0290 O   0  0  0  0  0  0
    0.3630    3.7800    0.0730 C   0  0  0  0  0  0
   -0.5480    3.8670   -0.5290 H   0  0  0  0  0  0
    1.2350    3.6410   -0.5770 H   0  0  0  0  0  0
    0.4960    4.7170    0.6220 H   0  0  0  0  0  0
   -0.9700    1.0480   -0.1060 C   0  0  0  0  0  0
   -1.8630    1.6600   -0.0080 H   0  0  0  0  0  0
   -1.0440   -0.1920   -0.7240 C   0  0  0  0  0  0
   -1.9910   -0.5480   -1.1210 H   0  0  0  0  0  0
    0.1000   -0.9800   -0.8240 C   0  0  0  0  0  0
    0.0170   -1.9520   -1.3090 H   0  0  0  0  0  0
    1.3320   -0.5480   -0.3030 C   0  0  0  0  0  0
    2.4590   -1.3820   -0.4080 C   0  0  0  0  0  0
    2.3670   -2.3530   -0.8950 H   0  0  0  0  0  0
    3.7000   -0.9940    0.1060 C   0  0  0  0  0  0
    3.8280    0.2440    0.7310 C   0  0  0  0  0  0
    4.7900    0.5540    1.1290 H   0  0  0  0  0  0
    2.7140    1.0840    0.8390 C   0  0  0  0  0  0
    2.8800    2.3000    1.4540 O   0  0  0  0  0  0
    3.7820    2.3720    1.8050 H   0  0  0  0  0  0
    4.8300   -1.9150   -0.0360 C   0  0  0  0  0  0
    4.7890   -3.0060   -0.5820 O   0  0  0  0  0  0
    5.9670   -1.4410    0.5110 O   0  0  0  0  0  0
    6.6370   -2.1410    0.3560 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
M  END
> <s_m_entry_id>
6

> <s_m_entry_name>
ConMedNP_fragmentlike.6

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   218.209

> <r_qp_dipole>
     2.121

> <r_qp_SASA>
   410.980

> <r_qp_FOSA>
    81.216

> <r_qp_FISA>
   140.461

> <r_qp_PISA>
   189.303

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   682.648

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0065890

> <r_qp_ACxDN^.5/SA>
   0.0120440

> <r_qp_glob>
   0.9123100

> <r_qp_QPpolrz>
    21.047

> <r_qp_QPlogPC16>
     7.521

> <r_qp_QPlogPoct>
    11.581

> <r_qp_QPlogPw>
     8.666

> <r_qp_QPlogPo/w>
     1.884

> <r_qp_QPlogS>
    -2.197

> <r_qp_CIQPlogS>
    -2.827

> <r_qp_QPlogHERG>
    -2.046

> <r_qp_QPPCaco>
   116.818

> <r_qp_QPlogBB>
    -0.742

> <r_qp_QPPMDCK>
    61.784

> <r_qp_QPlogKp>
    -3.153

> <r_qp_IP(eV)>
     8.561

> <r_qp_EA(eV)>
     0.994

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.472

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    74.979

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.312

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
1.260672

$$$$
BNG_UY_116
                    3D
 Structure written by MMmdl.
 24 24  0  0  1  0            999 V2000
    1.1860    0.6380   -0.0860 C   0  0  0  0  0  0
    2.4450    1.3800    0.0600 C   0  0  0  0  0  0
    2.7180    2.0170   -0.7790 H   0  0  0  0  0  0
    3.2220    1.3280    1.1470 C   0  0  0  0  0  0
    2.9800    0.7310    2.0180 H   0  0  0  0  0  0
    0.1330    1.2350   -0.7950 C   0  0  0  0  0  0
    0.2410    2.2400   -1.1990 H   0  0  0  0  0  0
   -1.0770    0.5590   -0.9870 C   0  0  0  0  0  0
   -1.8750    1.0520   -1.5340 H   0  0  0  0  0  0
   -1.2350   -0.7280   -0.4800 C   0  0  0  0  0  0
   -2.4120   -1.4020   -0.6620 O   0  0  0  0  0  0
   -3.0240   -0.8340   -1.1550 H   0  0  0  0  0  0
   -0.1890   -1.3390    0.2130 C   0  0  0  0  0  0
   -0.3550   -2.6080    0.6960 O   0  0  0  0  0  0
    0.4580   -2.8920    1.1410 H   0  0  0  0  0  0
    1.0200   -0.6650    0.4060 C   0  0  0  0  0  0
    1.8350   -1.1570    0.9280 H   0  0  0  0  0  0
    4.4620    2.1200    1.1990 C   0  0  0  0  0  0
    5.0680    1.8730    2.3880 O   0  0  0  0  0  0
    6.2970    2.5760    2.5760 C   0  0  0  0  0  0
    6.6960    2.3060    3.5580 H   0  0  0  0  0  0
    6.1260    3.6570    2.5570 H   0  0  0  0  0  0
    7.0250    2.2850    1.8130 H   0  0  0  0  0  0
    4.8620    2.8640    0.3160 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 16  2  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 18 24  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
M  END
> <s_m_entry_id>
7

> <s_m_entry_name>
ConMedNP_fragmentlike.7

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   194.187

> <r_qp_dipole>
     0.866

> <r_qp_SASA>
   432.104

> <r_qp_FOSA>
   125.096

> <r_qp_FISA>
   161.538

> <r_qp_PISA>
   145.470

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   683.538

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0010980

> <r_qp_ACxDN^.5/SA>
   0.0114550

> <r_qp_glob>
   0.8684640

> <r_qp_QPpolrz>
    19.380

> <r_qp_QPlogPC16>
     7.017

> <r_qp_QPlogPoct>
    10.786

> <r_qp_QPlogPw>
     8.121

> <r_qp_QPlogPo/w>
     1.011

> <r_qp_QPlogS>
    -2.101

> <r_qp_CIQPlogS>
    -2.146

> <r_qp_QPlogHERG>
    -4.354

> <r_qp_QPPCaco>
   291.098

> <r_qp_QPlogBB>
    -1.166

> <r_qp_QPPMDCK>
   130.329

> <r_qp_QPlogKp>
    -3.504

> <r_qp_IP(eV)>
     8.940

> <r_qp_EA(eV)>
     0.653

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.419

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.965

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.189

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
0.482246

$$$$
BNG_UY_352
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.2750    0.5720    0.1220 C   0  0  0  0  0  0
    0.1440    1.2840    0.5300 C   0  0  0  0  0  0
   -1.0620    0.6160    0.7460 C   0  0  0  0  0  0
   -1.9310    1.1850    1.0630 H   0  0  0  0  0  0
   -1.1310   -0.7640    0.5510 C   0  0  0  0  0  0
   -0.0060   -1.4960    0.1420 C   0  0  0  0  0  0
    1.1980   -0.8170   -0.0720 C   0  0  0  0  0  0
    0.1860    2.3600    0.6850 H   0  0  0  0  0  0
   -2.3150   -1.4200    0.7630 O   0  0  0  0  0  0
   -2.9910   -0.7820    1.0400 H   0  0  0  0  0  0
   -0.1860   -2.8450   -0.0190 O   0  0  0  0  0  0
    2.0920   -1.3460   -0.3900 H   0  0  0  0  0  0
    0.9350   -3.6140   -0.4340 C   0  0  0  0  0  0
    0.6150   -4.6570   -0.5100 H   0  0  0  0  0  0
    1.7410   -3.5670    0.3060 H   0  0  0  0  0  0
    1.2850   -3.3000   -1.4230 H   0  0  0  0  0  0
    2.5620    1.2320   -0.1160 C   0  0  0  0  0  0
    3.5870    0.6750   -0.4730 O   0  0  0  0  0  0
    2.5180    2.5610    0.1000 O   0  0  0  0  0  0
    3.4250    2.8800   -0.0910 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7 12  1  0  0  0
  9 10  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
8

> <s_m_entry_name>
ConMedNP_fragmentlike.8

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   168.149

> <r_qp_dipole>
     2.626

> <r_qp_SASA>
   356.716

> <r_qp_FOSA>
    92.944

> <r_qp_FISA>
   156.123

> <r_qp_PISA>
   107.650

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   558.809

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0123420

> <r_qp_ACxDN^.5/SA>
   0.0138760

> <r_qp_glob>
   0.9197810

> <r_qp_QPpolrz>
    15.311

> <r_qp_QPlogPC16>
     5.827

> <r_qp_QPlogPoct>
     9.599

> <r_qp_QPlogPw>
     8.087

> <r_qp_QPlogPo/w>
     1.043

> <r_qp_QPlogS>
    -1.350

> <r_qp_CIQPlogS>
    -1.690

> <r_qp_QPlogHERG>
    -1.536

> <r_qp_QPPCaco>
    82.983

> <r_qp_QPlogBB>
    -0.848

> <r_qp_QPPMDCK>
    42.692

> <r_qp_QPlogKp>
    -3.730

> <r_qp_IP(eV)>
     9.107

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.752

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    67.400

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.143

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.80426

$$$$
BNG_UY_352
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.2750    0.5720    0.1220 C   0  0  0  0  0  0
    0.1440    1.2840    0.5300 C   0  0  0  0  0  0
   -1.0620    0.6160    0.7460 C   0  0  0  0  0  0
   -1.9310    1.1850    1.0630 H   0  0  0  0  0  0
   -1.1310   -0.7640    0.5510 C   0  0  0  0  0  0
   -0.0060   -1.4960    0.1420 C   0  0  0  0  0  0
    1.1980   -0.8170   -0.0720 C   0  0  0  0  0  0
    0.1860    2.3600    0.6850 H   0  0  0  0  0  0
   -2.3150   -1.4200    0.7630 O   0  0  0  0  0  0
   -2.9910   -0.7820    1.0400 H   0  0  0  0  0  0
   -0.1860   -2.8450   -0.0190 O   0  0  0  0  0  0
    2.0920   -1.3460   -0.3900 H   0  0  0  0  0  0
    0.9350   -3.6140   -0.4340 C   0  0  0  0  0  0
    0.6150   -4.6570   -0.5100 H   0  0  0  0  0  0
    1.7410   -3.5670    0.3060 H   0  0  0  0  0  0
    1.2850   -3.3000   -1.4230 H   0  0  0  0  0  0
    2.5620    1.2320   -0.1160 C   0  0  0  0  0  0
    3.5870    0.6750   -0.4730 O   0  0  0  0  0  0
    2.5180    2.5610    0.1000 O   0  0  0  0  0  0
    3.4250    2.8800   -0.0910 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7 12  1  0  0  0
  9 10  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
9

> <s_m_entry_name>
ConMedNP_fragmentlike.9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   168.149

> <r_qp_dipole>
     2.626

> <r_qp_SASA>
   356.716

> <r_qp_FOSA>
    92.944

> <r_qp_FISA>
   156.123

> <r_qp_PISA>
   107.650

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   558.809

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0123420

> <r_qp_ACxDN^.5/SA>
   0.0138760

> <r_qp_glob>
   0.9197810

> <r_qp_QPpolrz>
    15.311

> <r_qp_QPlogPC16>
     5.827

> <r_qp_QPlogPoct>
     9.599

> <r_qp_QPlogPw>
     8.087

> <r_qp_QPlogPo/w>
     1.043

> <r_qp_QPlogS>
    -1.350

> <r_qp_CIQPlogS>
    -1.690

> <r_qp_QPlogHERG>
    -1.536

> <r_qp_QPPCaco>
    82.983

> <r_qp_QPlogBB>
    -0.848

> <r_qp_QPPMDCK>
    42.692

> <r_qp_QPlogKp>
    -3.730

> <r_qp_IP(eV)>
     9.107

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.752

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    67.400

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.143

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.80426

$$$$
BNG_UY_352
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.2750    0.5720    0.1220 C   0  0  0  0  0  0
    0.1440    1.2840    0.5300 C   0  0  0  0  0  0
   -1.0620    0.6160    0.7460 C   0  0  0  0  0  0
   -1.9310    1.1850    1.0630 H   0  0  0  0  0  0
   -1.1310   -0.7640    0.5510 C   0  0  0  0  0  0
   -0.0060   -1.4960    0.1420 C   0  0  0  0  0  0
    1.1980   -0.8170   -0.0720 C   0  0  0  0  0  0
    0.1860    2.3600    0.6850 H   0  0  0  0  0  0
   -2.3150   -1.4200    0.7630 O   0  0  0  0  0  0
   -2.9910   -0.7820    1.0400 H   0  0  0  0  0  0
   -0.1860   -2.8450   -0.0190 O   0  0  0  0  0  0
    2.0920   -1.3460   -0.3900 H   0  0  0  0  0  0
    0.9350   -3.6140   -0.4340 C   0  0  0  0  0  0
    0.6150   -4.6570   -0.5100 H   0  0  0  0  0  0
    1.7410   -3.5670    0.3060 H   0  0  0  0  0  0
    1.2850   -3.3000   -1.4230 H   0  0  0  0  0  0
    2.5620    1.2320   -0.1160 C   0  0  0  0  0  0
    3.5870    0.6750   -0.4730 O   0  0  0  0  0  0
    2.5180    2.5610    0.1000 O   0  0  0  0  0  0
    3.4250    2.8800   -0.0910 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7 12  1  0  0  0
  9 10  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
10

> <s_m_entry_name>
ConMedNP_fragmentlike.10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   168.149

> <r_qp_dipole>
     2.626

> <r_qp_SASA>
   356.716

> <r_qp_FOSA>
    92.944

> <r_qp_FISA>
   156.123

> <r_qp_PISA>
   107.650

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   558.809

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0123420

> <r_qp_ACxDN^.5/SA>
   0.0138760

> <r_qp_glob>
   0.9197810

> <r_qp_QPpolrz>
    15.311

> <r_qp_QPlogPC16>
     5.827

> <r_qp_QPlogPoct>
     9.599

> <r_qp_QPlogPw>
     8.087

> <r_qp_QPlogPo/w>
     1.043

> <r_qp_QPlogS>
    -1.350

> <r_qp_CIQPlogS>
    -1.690

> <r_qp_QPlogHERG>
    -1.536

> <r_qp_QPPCaco>
    82.983

> <r_qp_QPlogBB>
    -0.848

> <r_qp_QPPMDCK>
    42.692

> <r_qp_QPlogKp>
    -3.730

> <r_qp_IP(eV)>
     9.107

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.752

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    67.400

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.143

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.80426

$$$$
BNG_UY_352
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.2750    0.5720    0.1220 C   0  0  0  0  0  0
    0.1440    1.2840    0.5300 C   0  0  0  0  0  0
   -1.0620    0.6160    0.7460 C   0  0  0  0  0  0
   -1.9310    1.1850    1.0630 H   0  0  0  0  0  0
   -1.1310   -0.7640    0.5510 C   0  0  0  0  0  0
   -0.0060   -1.4960    0.1420 C   0  0  0  0  0  0
    1.1980   -0.8170   -0.0720 C   0  0  0  0  0  0
    0.1860    2.3600    0.6850 H   0  0  0  0  0  0
   -2.3150   -1.4200    0.7630 O   0  0  0  0  0  0
   -2.9910   -0.7820    1.0400 H   0  0  0  0  0  0
   -0.1860   -2.8450   -0.0190 O   0  0  0  0  0  0
    2.0920   -1.3460   -0.3900 H   0  0  0  0  0  0
    0.9350   -3.6140   -0.4340 C   0  0  0  0  0  0
    0.6150   -4.6570   -0.5100 H   0  0  0  0  0  0
    1.7410   -3.5670    0.3060 H   0  0  0  0  0  0
    1.2850   -3.3000   -1.4230 H   0  0  0  0  0  0
    2.5620    1.2320   -0.1160 C   0  0  0  0  0  0
    3.5870    0.6750   -0.4730 O   0  0  0  0  0  0
    2.5180    2.5610    0.1000 O   0  0  0  0  0  0
    3.4250    2.8800   -0.0910 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7 12  1  0  0  0
  9 10  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
11

> <s_m_entry_name>
ConMedNP_fragmentlike.11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   168.149

> <r_qp_dipole>
     2.626

> <r_qp_SASA>
   356.716

> <r_qp_FOSA>
    92.944

> <r_qp_FISA>
   156.123

> <r_qp_PISA>
   107.650

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   558.809

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0123420

> <r_qp_ACxDN^.5/SA>
   0.0138760

> <r_qp_glob>
   0.9197810

> <r_qp_QPpolrz>
    15.311

> <r_qp_QPlogPC16>
     5.827

> <r_qp_QPlogPoct>
     9.599

> <r_qp_QPlogPw>
     8.087

> <r_qp_QPlogPo/w>
     1.043

> <r_qp_QPlogS>
    -1.350

> <r_qp_CIQPlogS>
    -1.690

> <r_qp_QPlogHERG>
    -1.536

> <r_qp_QPPCaco>
    82.983

> <r_qp_QPlogBB>
    -0.848

> <r_qp_QPPMDCK>
    42.692

> <r_qp_QPlogKp>
    -3.730

> <r_qp_IP(eV)>
     9.107

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.752

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    67.400

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.143

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.80426

$$$$
BNG_UY_455
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.1250    0.7080    0.3160 C   0  0  0  0  0  0
    2.0030    1.2670    0.6360 H   0  0  0  0  0  0
   -0.0640    1.3810   -0.0010 C   0  0  0  0  0  0
   -1.1820    0.6520   -0.4090 C   0  0  0  0  0  0
   -2.1180    1.1400   -0.6620 H   0  0  0  0  0  0
   -1.0920   -0.7340   -0.4930 C   0  0  0  0  0  0
   -2.1980   -1.4350   -0.8950 O   0  0  0  0  0  0
   -1.9180   -2.3720   -0.8830 H   0  0  0  0  0  0
    0.0880   -1.4200   -0.1790 C   0  0  0  0  0  0
    0.0110   -2.7820   -0.3130 O   0  0  0  0  0  0
    1.1880   -3.5200   -0.0040 C   0  0  0  0  0  0
    0.9680   -4.5800   -0.1570 H   0  0  0  0  0  0
    1.4730   -3.3870    1.0460 H   0  0  0  0  0  0
    2.0110   -3.2500   -0.6740 H   0  0  0  0  0  0
    1.2020   -0.6880    0.2280 C   0  0  0  0  0  0
    2.1420   -1.1650    0.4830 H   0  0  0  0  0  0
   -0.0860    2.8410    0.1100 C   0  0  0  0  0  0
    0.8530    3.5380    0.4600 O   0  0  0  0  0  0
   -1.2780    3.3760   -0.2210 O   0  0  0  0  0  0
   -1.1650    4.3420   -0.1070 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 15  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 15  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
12

> <s_m_entry_name>
ConMedNP_fragmentlike.12

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   168.149

> <r_qp_dipole>
     3.573

> <r_qp_SASA>
   356.542

> <r_qp_FOSA>
    93.033

> <r_qp_FISA>
   155.751

> <r_qp_PISA>
   107.758

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   558.662

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0228560

> <r_qp_ACxDN^.5/SA>
   0.0138830

> <r_qp_glob>
   0.9200690

> <r_qp_QPpolrz>
    15.306

> <r_qp_QPlogPC16>
     5.827

> <r_qp_QPlogPoct>
     9.740

> <r_qp_QPlogPw>
     8.084

> <r_qp_QPlogPo/w>
     1.044

> <r_qp_QPlogS>
    -1.347

> <r_qp_CIQPlogS>
    -1.690

> <r_qp_QPlogHERG>
    -1.532

> <r_qp_QPPCaco>
    83.659

> <r_qp_QPlogBB>
    -0.844

> <r_qp_QPPMDCK>
    43.068

> <r_qp_QPlogKp>
    -3.722

> <r_qp_IP(eV)>
     9.206

> <r_qp_EA(eV)>
     0.522

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.752

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    67.469

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.069

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.845689

$$$$
LBS_UY_131
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.1760    0.6900    0.0270 C   0  0  0  0  0  0
   -0.0440    1.3800    0.0180 C   0  0  0  0  0  0
    0.0230    2.7490    0.0060 O   0  0  0  0  0  0
   -1.2040    3.4680   -0.0160 C   0  0  0  0  0  0
   -0.9640    4.5360   -0.0310 H   0  0  0  0  0  0
   -1.7920    3.2710    0.8860 H   0  0  0  0  0  0
   -1.7770    3.2430   -0.9220 H   0  0  0  0  0  0
   -1.2310    0.6390    0.0240 C   0  0  0  0  0  0
   -2.2060    1.1160    0.0210 H   0  0  0  0  0  0
   -1.1930   -0.7600    0.0340 C   0  0  0  0  0  0
   -2.1230   -1.3240    0.0380 H   0  0  0  0  0  0
    0.0270   -1.4360    0.0360 C   0  0  0  0  0  0
    0.0300   -2.5220    0.0400 H   0  0  0  0  0  0
    1.2140   -0.7070    0.0300 C   0  0  0  0  0  0
    2.4170   -1.3550    0.0270 O   0  0  0  0  0  0
    2.2670   -2.3150    0.0250 H   0  0  0  0  0  0
    2.4220    1.4330    0.0080 C   0  0  0  0  0  0
    3.0270    1.8050   -0.9830 O   0  0  0  0  0  0
    2.8400    1.6780    1.2650 O   0  0  0  0  0  0
    3.6760    2.1750    1.1590 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
13

> <s_m_entry_name>
ConMedNP_fragmentlike.13

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   168.149

> <r_qp_dipole>
     4.772

> <r_qp_SASA>
   367.273

> <r_qp_FOSA>
    92.932

> <r_qp_FISA>
   147.338

> <r_qp_PISA>
   127.003

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   563.345

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0404250

> <r_qp_ACxDN^.5/SA>
   0.0068070

> <r_qp_glob>
   0.8981720

> <r_qp_QPpolrz>
    15.678

> <r_qp_QPlogPC16>
     5.509

> <r_qp_QPlogPoct>
     8.064

> <r_qp_QPlogPw>
     5.734

> <r_qp_QPlogPo/w>
     1.645

> <r_qp_QPlogS>
    -1.503

> <r_qp_CIQPlogS>
    -2.003

> <r_qp_QPlogHERG>
    -1.978

> <r_qp_QPPCaco>
   100.530

> <r_qp_QPlogBB>
    -0.835

> <r_qp_QPPMDCK>
    52.527

> <r_qp_QPlogKp>
    -3.500

> <r_qp_IP(eV)>
     9.361

> <r_qp_EA(eV)>
     0.097

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.593

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    72.412

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.228

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.168794

$$$$
LBS_UY_222
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.1850    0.6760    0.0140 C   0  0  0  0  0  0
   -0.0310    1.3750    0.0200 C   0  0  0  0  0  0
    0.0460    2.7430    0.0240 O   0  0  0  0  0  0
   -1.1750    3.4720    0.0160 C   0  0  0  0  0  0
   -0.9270    4.5380    0.0130 H   0  0  0  0  0  0
   -1.7610    3.2690    0.9190 H   0  0  0  0  0  0
   -1.7540    3.2620   -0.8890 H   0  0  0  0  0  0
   -1.2220    0.6430    0.0240 C   0  0  0  0  0  0
   -2.1940    1.1270    0.0320 H   0  0  0  0  0  0
   -1.1950   -0.7570    0.0160 C   0  0  0  0  0  0
   -2.1290   -1.3140    0.0180 H   0  0  0  0  0  0
    0.0200   -1.4410    0.0040 C   0  0  0  0  0  0
    0.0150   -2.5270   -0.0050 H   0  0  0  0  0  0
    1.2120   -0.7210    0.0010 C   0  0  0  0  0  0
    2.4100   -1.3780   -0.0160 O   0  0  0  0  0  0
    2.2530   -2.3370   -0.0290 H   0  0  0  0  0  0
    2.4360    1.4100   -0.0020 C   0  0  0  0  0  0
    3.0390    1.7890   -0.9920 O   0  0  0  0  0  0
    2.8620    1.6370    1.2560 O   0  0  0  0  0  0
    3.7010    2.1300    1.1520 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
14

> <s_m_entry_name>
ConMedNP_fragmentlike.14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   168.149

> <r_qp_dipole>
     4.773

> <r_qp_SASA>
   367.287

> <r_qp_FOSA>
    92.947

> <r_qp_FISA>
   147.355

> <r_qp_PISA>
   126.986

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   563.359

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0404410

> <r_qp_ACxDN^.5/SA>
   0.0068070

> <r_qp_glob>
   0.8981500

> <r_qp_QPpolrz>
    15.678

> <r_qp_QPlogPC16>
     5.509

> <r_qp_QPlogPoct>
     8.064

> <r_qp_QPlogPw>
     5.734

> <r_qp_QPlogPo/w>
     1.645

> <r_qp_QPlogS>
    -1.503

> <r_qp_CIQPlogS>
    -2.003

> <r_qp_QPlogHERG>
    -1.978

> <r_qp_QPPCaco>
   100.493

> <r_qp_QPlogBB>
    -0.835

> <r_qp_QPPMDCK>
    52.507

> <r_qp_QPlogKp>
    -3.500

> <r_qp_IP(eV)>
     9.365

> <r_qp_EA(eV)>
     0.101

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.593

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    72.409

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.232

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.167131

$$$$
LBS_UY_396
                    3D
 Structure written by MMmdl.
 29 30  0  0  1  0            999 V2000
    1.3090    0.8900   -0.0740 C   0  0  0  0  0  0
    0.3910    1.3590   -1.0740 C   0  0  0  0  0  0
    0.3210    2.5900   -1.4560 N   0  0  0  0  0  0
    0.9910    3.1800   -0.9620 H   0  0  0  0  0  0
   -0.5010    0.3200   -1.6630 C   0  0  0  0  0  0
   -1.2060    0.6150   -2.4270 H   0  0  0  0  0  0
   -0.3750   -0.9380   -1.2070 C   0  0  0  0  0  0
   -0.9950   -1.7370   -1.6030 H   0  0  0  0  0  0
    0.5270   -1.3560   -0.2210 N   0  0  0  0  0  0
    0.6070   -2.7450    0.2330 C   0  0  0  0  0  0
    1.5190   -3.5160   -0.6840 C   0  0  0  0  0  0
    2.5570   -3.1910   -0.6240 H   0  0  0  0  0  0
    1.2140   -4.5300   -1.5190 C   0  0  0  0  0  0
   -0.1600   -5.1010   -1.7320 C   0  0  0  0  0  0
   -0.9420   -4.5750   -1.1810 H   0  0  0  0  0  0
   -0.1830   -6.1500   -1.4210 H   0  0  0  0  0  0
   -0.4270   -5.0500   -2.7930 H   0  0  0  0  0  0
    2.2900   -5.1880   -2.3440 C   0  0  0  0  0  0
    2.3500   -6.2550   -2.1070 H   0  0  0  0  0  0
    3.2790   -4.7520   -2.1640 H   0  0  0  0  0  0
    2.0690   -5.0800   -3.4110 H   0  0  0  0  0  0
   -0.3980   -3.1750    0.2830 H   0  0  0  0  0  0
    0.9960   -2.8150    1.2570 H   0  0  0  0  0  0
    1.3600   -0.4270    0.3260 C   0  0  0  0  0  0
    2.3070   -0.6430    1.2780 N   0  0  0  0  0  0
    2.8420    0.5450    1.4710 C   0  0  0  0  0  0
    3.6400    0.7740    2.1650 H   0  0  0  0  0  0
    2.2700    1.5080    0.6750 N   0  0  0  0  0  0
    2.5260    2.4850    0.6590 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 24  2  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
M  END
> <s_m_entry_id>
15

> <s_m_entry_name>
ConMedNP_fragmentlike.15

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   202.258

> <r_qp_dipole>
     2.526

> <r_qp_SASA>
   450.805

> <r_qp_FOSA>
   199.370

> <r_qp_FISA>
    98.714

> <r_qp_PISA>
   152.721

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   739.319

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0086340

> <r_qp_ACxDN^.5/SA>
   0.0094110

> <r_qp_glob>
   0.8771300

> <r_qp_QPpolrz>
    22.966

> <r_qp_QPlogPC16>
     7.274

> <r_qp_QPlogPoct>
    11.669

> <r_qp_QPlogPw>
     7.737

> <r_qp_QPlogPo/w>
     1.971

> <r_qp_QPlogS>
    -2.838

> <r_qp_CIQPlogS>
    -2.619

> <r_qp_QPlogHERG>
    -4.248

> <r_qp_QPPCaco>
  1147.611

> <r_qp_QPlogBB>
    -0.473

> <r_qp_QPPMDCK>
   574.092

> <r_qp_QPlogKp>
    -2.513

> <r_qp_IP(eV)>
     7.827

> <r_qp_EA(eV)>
    -0.044

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.127

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.249

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.729

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
0.9012

$$$$
LBS_UY_223
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.1680    0.6660    0.0160 C   0  0  0  0  0  0
   -0.0460    1.3670    0.0630 C   0  0  0  0  0  0
    0.0320    2.7330    0.0110 O   0  0  0  0  0  0
   -1.1880    3.4630    0.0220 C   0  0  0  0  0  0
   -0.9410    4.5270   -0.0430 H   0  0  0  0  0  0
   -1.7330    3.3050    0.9580 H   0  0  0  0  0  0
   -1.8070    3.2110   -0.8450 H   0  0  0  0  0  0
   -1.2350    0.6370    0.1640 C   0  0  0  0  0  0
   -2.2040    1.1230    0.2090 H   0  0  0  0  0  0
   -1.2070   -0.7620    0.2130 C   0  0  0  0  0  0
   -2.1390   -1.3170    0.2920 H   0  0  0  0  0  0
    0.0060   -1.4480    0.1610 C   0  0  0  0  0  0
    0.0020   -2.5340    0.2000 H   0  0  0  0  0  0
    1.1950   -0.7310    0.0600 C   0  0  0  0  0  0
    2.3920   -1.3880    0.0070 O   0  0  0  0  0  0
    2.2360   -2.3470    0.0330 H   0  0  0  0  0  0
    2.4190    1.3990   -0.1050 C   0  0  0  0  0  0
    2.9190    1.7360   -1.1670 O   0  0  0  0  0  0
    2.8910    1.6310    1.1470 O   0  0  0  0  0  0
    4.1220    2.3520    1.1760 C   0  0  0  0  0  0
    4.4160    2.4810    2.2210 H   0  0  0  0  0  0
    3.9970    3.3410    0.7250 H   0  0  0  0  0  0
    4.9080    1.7890    0.6610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
M  END
> <s_m_entry_id>
16

> <s_m_entry_name>
ConMedNP_fragmentlike.16

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   182.176

> <r_qp_dipole>
     4.732

> <r_qp_SASA>
   408.772

> <r_qp_FOSA>
   188.002

> <r_qp_FISA>
    94.379

> <r_qp_PISA>
   126.390

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   637.524

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0351170

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8763580

> <r_qp_QPpolrz>
    18.640

> <r_qp_QPlogPC16>
     5.521

> <r_qp_QPlogPoct>
     7.264

> <r_qp_QPlogPw>
     4.005

> <r_qp_QPlogPo/w>
     1.946

> <r_qp_QPlogS>
    -2.201

> <r_qp_CIQPlogS>
    -2.142

> <r_qp_QPlogHERG>
    -4.135

> <r_qp_QPPCaco>
  1261.544

> <r_qp_QPlogBB>
    -0.437

> <r_qp_QPPMDCK>
   635.936

> <r_qp_QPlogKp>
    -2.526

> <r_qp_IP(eV)>
     9.321

> <r_qp_EA(eV)>
     0.061

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.327

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.837

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.319

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
3.705261

$$$$
PTA_UDS_230
                    3D
 Structure written by MMmdl.
 29 30  0  0  1  0            999 V2000
    1.4030    0.6460   -0.1570 C   0  0  0  0  0  0
    0.2470    1.4260   -0.1220 C   0  0  0  0  0  0
    0.3250    2.5050   -0.2040 H   0  0  0  0  0  0
   -0.9810    0.8010    0.0280 C   0  0  0  0  0  0
   -2.1420    1.5150    0.0820 O   0  0  0  0  0  0
   -1.9370    2.4620    0.0160 H   0  0  0  0  0  0
   -1.0680   -0.5860    0.1300 C   0  0  0  0  0  0
   -2.0600   -1.0150    0.2630 H   0  0  0  0  0  0
    0.0830   -1.3970    0.0720 C   0  0  0  0  0  0
   -0.0300   -2.9050    0.1770 C   0  0  0  0  0  0
    0.3820   -3.2330    1.1390 H   0  0  0  0  0  0
    0.5500   -3.3800   -0.6220 H   0  0  0  0  0  0
    1.3360   -0.7510   -0.0520 C   0  0  0  0  0  0
    2.6210   -1.4780   -0.0610 C   0  0  0  0  0  0
    2.7110   -2.6910    0.0720 O   0  0  0  0  0  0
    3.8450   -0.6860   -0.2310 C   0  0  0  0  0  0
    4.7830   -1.2260   -0.2580 H   0  0  0  0  0  0
    3.7660    0.6430   -0.3370 C   0  0  0  0  0  0
    4.9720    1.5120   -0.5060 C   0  0  0  0  0  0
    5.9000    0.9300   -0.5310 H   0  0  0  0  0  0
    5.0440    2.2240    0.3220 H   0  0  0  0  0  0
    4.9030    2.0760   -1.4420 H   0  0  0  0  0  0
    2.5780    1.3460   -0.2960 O   0  0  0  0  0  0
   -1.4270   -3.4800    0.0700 C   0  0  0  0  0  0
   -1.9270   -3.8180   -1.3120 C   0  0  0  0  0  0
   -2.9510   -4.1970   -1.2500 H   0  0  0  0  0  0
   -1.2920   -4.5910   -1.7520 H   0  0  0  0  0  0
   -1.9200   -2.9230   -1.9380 H   0  0  0  0  0  0
   -2.1400   -3.6360    1.0620 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 13  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 24  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 24 25  1  0  0  0
 24 29  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
M  END
> <s_m_entry_id>
17

> <s_m_entry_name>
ConMedNP_fragmentlike.17

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   232.235

> <r_qp_dipole>
     7.216

> <r_qp_SASA>
   449.703

> <r_qp_FOSA>
   190.788

> <r_qp_FISA>
   142.078

> <r_qp_PISA>
   116.837

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   755.972

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0688760

> <r_qp_ACxDN^.5/SA>
   0.0116740

> <r_qp_glob>
   0.8924350

> <r_qp_QPpolrz>
    23.290

> <r_qp_QPlogPC16>
     7.379

> <r_qp_QPlogPoct>
    12.567

> <r_qp_QPlogPw>
     8.536

> <r_qp_QPlogPo/w>
     1.042

> <r_qp_QPlogS>
    -2.267

> <r_qp_CIQPlogS>
    -2.518

> <r_qp_QPlogHERG>
    -3.830

> <r_qp_QPPCaco>
   445.223

> <r_qp_QPlogBB>
    -0.807

> <r_qp_QPPMDCK>
   206.302

> <r_qp_QPlogKp>
    -3.438

> <r_qp_IP(eV)>
     9.484

> <r_qp_EA(eV)>
     0.667

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.398

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.450

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.873

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.457515

$$$$
JFA_UY_123
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    1.2200    0.7620    0.0210 C   0  0  0  0  0  0
   -0.0320    1.4040    0.1000 C   0  0  0  0  0  0
   -0.0930    2.4900    0.1390 H   0  0  0  0  0  0
   -1.2120    0.6720    0.1340 C   0  0  0  0  0  0
   -2.1700    1.1830    0.1960 H   0  0  0  0  0  0
   -1.1610   -0.7150    0.0900 C   0  0  0  0  0  0
   -2.1010   -1.2560    0.1170 H   0  0  0  0  0  0
    0.0750   -1.3740    0.0160 C   0  0  0  0  0  0
    0.1970   -2.7480   -0.0280 O   0  0  0  0  0  0
   -0.9900   -3.5280    0.0080 C   0  0  0  0  0  0
   -0.6990   -4.5820   -0.0330 H   0  0  0  0  0  0
   -1.6230   -3.3240   -0.8620 H   0  0  0  0  0  0
   -1.5370   -3.3710    0.9440 H   0  0  0  0  0  0
    1.2860   -0.6570   -0.0170 C   0  0  0  0  0  0
    2.4520   -1.3310   -0.0790 N   0  0  0  0  0  0
    3.5550   -0.5740   -0.0810 C   0  0  0  0  0  0
    3.6400    0.8060   -0.0500 C   0  0  0  0  0  0
    2.4250    1.5000   -0.0270 C   0  0  0  0  0  0
    2.3930    2.8780    0.0390 O   0  0  0  0  0  0
    2.6270    3.4390   -1.2530 C   0  0  0  0  0  0
    2.4420    4.5160   -1.1870 H   0  0  0  0  0  0
    1.9420    3.0240   -2.0020 H   0  0  0  0  0  0
    3.6660    3.2950   -1.5650 H   0  0  0  0  0  0
    4.7960   -1.1290   -0.1110 O   0  0  0  0  0  0
    5.6840   -0.1000   -0.0880 C   0  0  0  0  0  0
    6.7270   -0.3840   -0.1030 H   0  0  0  0  0  0
    5.0260    1.1090   -0.0460 C   0  0  0  0  0  0
    5.4870    2.0860   -0.0160 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 14  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 17 18  2  0  0  0
 17 27  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
18

> <s_m_entry_name>
ConMedNP_fragmentlike.18

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   229.235

> <r_qp_dipole>
     2.954

> <r_qp_SASA>
   418.004

> <r_qp_FOSA>
   172.132

> <r_qp_FISA>
    22.634

> <r_qp_PISA>
   223.237

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   710.156

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0122890

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9209180

> <r_qp_QPpolrz>
    23.114

> <r_qp_QPlogPC16>
     6.827

> <r_qp_QPlogPoct>
     8.733

> <r_qp_QPlogPw>
     4.911

> <r_qp_QPlogPo/w>
     2.572

> <r_qp_QPlogS>
    -2.242

> <r_qp_CIQPlogS>
    -3.329

> <r_qp_QPlogHERG>
    -3.876

> <r_qp_QPPCaco>
  6043.064

> <r_qp_QPlogBB>
     0.265

> <r_qp_QPPMDCK>
  3457.774

> <r_qp_QPlogKp>
    -0.958

> <r_qp_IP(eV)>
     8.306

> <r_qp_EA(eV)>
     1.155

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.208

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    36.237

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
144.569766

$$$$
CGD15
                    3D
 Structure written by MMmdl.
 25 26  0  0  1  0            999 V2000
    1.1080    0.7040    0.2680 C   0  0  0  0  0  0
    2.2520    1.4110   -0.3040 C   0  0  0  0  0  0
    2.2570    2.4830   -0.1140 H   0  0  0  0  0  0
    3.2640    0.8780   -0.9910 C   0  0  0  0  0  0
    4.0810    1.5250   -1.2980 H   0  0  0  0  0  0
    3.4700   -0.5230   -1.3840 C   0  0  0  0  0  0
    2.2970   -1.1790   -1.5710 O   0  0  0  0  0  0
    2.4360   -2.5420   -1.9750 C   0  0  0  0  0  0
    1.4350   -2.9710   -2.0710 H   0  0  0  0  0  0
    2.9870   -3.1110   -1.2200 H   0  0  0  0  0  0
    2.9350   -2.6030   -2.9470 H   0  0  0  0  0  0
   -0.1790    0.9700   -0.2200 C   0  0  0  0  0  0
   -0.3490    1.6760   -1.0250 H   0  0  0  0  0  0
   -1.2360    0.2900    0.3480 C   0  0  0  0  0  0
   -1.0550   -0.6160    1.3670 C   0  0  0  0  0  0
    0.1950   -0.8930    1.8780 C   0  0  0  0  0  0
    0.3250   -1.6060    2.6830 H   0  0  0  0  0  0
    1.2870   -0.2200    1.3220 C   0  0  0  0  0  0
    2.2840   -0.4190    1.7110 H   0  0  0  0  0  0
    4.5870   -0.9830   -1.5680 O   0  0  0  0  0  0
   -2.5440    0.4160   -0.0060 O   0  0  0  0  0  0
   -3.1640   -0.5160    0.9040 C   0  0  0  0  0  0
   -3.6900   -1.2800    0.3190 H   0  0  0  0  0  0
   -3.8950    0.0240    1.5150 H   0  0  0  0  0  0
   -2.2250   -1.1730    1.7810 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1 12  2  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 20  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
M  END
> <s_m_entry_id>
19

> <s_m_entry_name>
ConMedNP_fragmentlike.19

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   206.198

> <r_qp_dipole>
     2.476

> <r_qp_SASA>
   390.728

> <r_qp_FOSA>
   206.924

> <r_qp_FISA>
    50.765

> <r_qp_PISA>
   133.040

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   659.993

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0092880

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9382450

> <r_qp_QPpolrz>
    19.603

> <r_qp_QPlogPC16>
     6.044

> <r_qp_QPlogPoct>
     7.719

> <r_qp_QPlogPw>
     4.695

> <r_qp_QPlogPo/w>
     1.701

> <r_qp_QPlogS>
    -1.301

> <r_qp_CIQPlogS>
    -2.303

> <r_qp_QPlogHERG>
    -3.166

> <r_qp_QPPCaco>
  3269.637

> <r_qp_QPlogBB>
    -0.002

> <r_qp_QPPMDCK>
  1780.177

> <r_qp_QPlogKp>
    -1.698

> <r_qp_IP(eV)>
     9.100

> <r_qp_EA(eV)>
     0.387

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.530

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.958

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
206.717129

$$$$
BNG_UY_151
                    3D
 Structure written by MMmdl.
 25 26  0  0  1  0            999 V2000
    1.3700    0.6870   -0.4130 C   0  0  0  0  0  0
    0.1800    1.3600   -0.1230 C   0  0  0  0  0  0
    0.1520    2.4340   -0.2790 H   0  0  0  0  0  0
   -0.9490    0.6670    0.3570 C   0  0  0  0  0  0
   -0.8680   -0.7280    0.5460 C   0  0  0  0  0  0
    0.3300   -1.3950    0.2520 C   0  0  0  0  0  0
    0.4010   -2.4700    0.3940 H   0  0  0  0  0  0
    1.4280   -0.6860   -0.2210 C   0  0  0  0  0  0
   -2.1320    1.2910    0.6510 O   0  0  0  0  0  0
   -2.2270    2.6970    0.4620 C   0  0  0  0  0  0
   -3.2380    3.0030    0.7480 H   0  0  0  0  0  0
   -2.0850    2.9650   -0.5900 H   0  0  0  0  0  0
   -1.5240    3.2320    1.1100 H   0  0  0  0  0  0
   -3.1080   -1.0870    1.3560 C   0  0  0  0  0  0
   -3.7140   -1.9340    1.6940 H   0  0  0  0  0  0
   -3.6190   -0.6500    0.4930 H   0  0  0  0  0  0
   -3.0390   -0.3870    2.1940 H   0  0  0  0  0  0
   -1.8320   -1.5920    0.9980 O   0  0  0  0  0  0
    2.6010   -1.4110   -0.4980 O   0  0  0  0  0  0
    3.7440   -0.7680   -0.9750 C   0  0  0  0  0  0
    3.6600    0.6880   -1.1720 C   0  0  0  0  0  0
    2.5500    1.3770   -0.9100 C   0  0  0  0  0  0
    4.7770   -1.3760   -1.2240 O   0  0  0  0  0  0
    4.5550    1.1720   -1.5430 H   0  0  0  0  0  0
    2.5100    2.4510   -1.0620 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 14 18  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 23  2  0  0  0
 21 22  2  0  0  0
 21 24  1  0  0  0
 22 25  1  0  0  0
M  END
> <s_m_entry_id>
20

> <s_m_entry_name>
ConMedNP_fragmentlike.20

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   206.198

> <r_qp_dipole>
     8.230

> <r_qp_SASA>
   406.953

> <r_qp_FOSA>
   175.691

> <r_qp_FISA>
    71.837

> <r_qp_PISA>
   159.425

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   669.602

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1011540

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9095610

> <r_qp_QPpolrz>
    20.882

> <r_qp_QPlogPC16>
     6.215

> <r_qp_QPlogPoct>
     9.818

> <r_qp_QPlogPw>
     5.770

> <r_qp_QPlogPo/w>
     1.405

> <r_qp_QPlogS>
    -1.509

> <r_qp_CIQPlogS>
    -2.196

> <r_qp_QPlogHERG>
    -3.756

> <r_qp_QPPCaco>
  2063.820

> <r_qp_QPlogBB>
    -0.136

> <r_qp_QPPMDCK>
  1082.613

> <r_qp_QPlogKp>
    -2.090

> <r_qp_IP(eV)>
     8.952

> <r_qp_EA(eV)>
     0.895

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.593

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.499

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.211

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
51.939889

$$$$
PTA_UDS_227
                    3D
 Structure written by MMmdl.
 25 26  0  0  1  0            999 V2000
    1.2020    0.3130    0.6560 C   0  0  0  0  0  0
    0.0880    0.7870    0.8380 O   0  0  0  0  0  0
    1.5180   -1.0600    1.0790 C   0  0  0  0  0  0
    0.7140   -1.6100    1.5540 H   0  0  0  0  0  0
    2.7210   -1.6040    0.8940 C   0  0  0  0  0  0
    2.9300   -2.6190    1.2160 H   0  0  0  0  0  0
    3.7730   -0.8320    0.2530 C   0  0  0  0  0  0
    3.5000    0.4690   -0.1560 C   0  0  0  0  0  0
    2.2260    1.0370    0.0430 O   0  0  0  0  0  0
    5.0500   -1.3560    0.0360 C   0  0  0  0  0  0
    5.2560   -2.3710    0.3580 H   0  0  0  0  0  0
    6.0370   -0.5770   -0.5860 C   0  0  0  0  0  0
    7.3170   -1.0090   -0.8400 O   0  0  0  0  0  0
    7.6600   -2.3310   -0.4470 C   0  0  0  0  0  0
    8.7050   -2.5010   -0.7240 H   0  0  0  0  0  0
    7.0510   -3.0710   -0.9760 H   0  0  0  0  0  0
    7.5810   -2.4540    0.6380 H   0  0  0  0  0  0
    5.7410    0.7430   -0.9950 C   0  0  0  0  0  0
    6.7660    1.4330   -1.5960 O   0  0  0  0  0  0
    6.5050    2.7650   -2.0200 C   0  0  0  0  0  0
    7.4220    3.1570   -2.4700 H   0  0  0  0  0  0
    6.2510    3.4070   -1.1700 H   0  0  0  0  0  0
    5.7220    2.7900   -2.7850 H   0  0  0  0  0  0
    4.4620    1.2630   -0.7760 C   0  0  0  0  0  0
    4.1870    2.2690   -1.0720 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 18 19  1  0  0  0
 18 24  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
21

> <s_m_entry_name>
ConMedNP_fragmentlike.21

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   206.198

> <r_qp_dipole>
     5.568

> <r_qp_SASA>
   407.055

> <r_qp_FOSA>
   185.787

> <r_qp_FISA>
    70.909

> <r_qp_PISA>
   150.360

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   664.858

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0466260

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9050320

> <r_qp_QPpolrz>
    20.605

> <r_qp_QPlogPC16>
     6.056

> <r_qp_QPlogPoct>
     8.943

> <r_qp_QPlogPw>
     5.703

> <r_qp_QPlogPo/w>
     1.370

> <r_qp_QPlogS>
    -1.511

> <r_qp_CIQPlogS>
    -2.196

> <r_qp_QPlogHERG>
    -3.786

> <r_qp_QPPCaco>
  2106.068

> <r_qp_QPlogBB>
    -0.134

> <r_qp_QPPMDCK>
  1106.587

> <r_qp_QPlogKp>
    -2.105

> <r_qp_IP(eV)>
     8.914

> <r_qp_EA(eV)>
     0.908

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.607

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.451

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.244

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
49.971987

$$$$
SO_UY_031
                    3D
 Structure written by MMmdl.
 25 26  0  0  1  0            999 V2000
    1.3680    0.7210    0.0090 C   0  0  0  0  0  0
    0.4680    1.5890    0.6370 C   0  0  0  0  0  0
    0.7660    2.6220    0.7840 H   0  0  0  0  0  0
   -0.7830    1.1260    1.0760 C   0  0  0  0  0  0
   -1.6950    1.9020    1.7420 O   0  0  0  0  0  0
   -1.3440    3.2500    2.0270 C   0  0  0  0  0  0
   -2.1780    3.7030    2.5730 H   0  0  0  0  0  0
   -1.2010    3.8230    1.1050 H   0  0  0  0  0  0
   -0.4600    3.3020    2.6700 H   0  0  0  0  0  0
   -1.1320   -0.2200    0.8520 C   0  0  0  0  0  0
   -2.3100   -0.8080    1.2410 O   0  0  0  0  0  0
   -3.4800   -0.0760    0.8860 C   0  0  0  0  0  0
   -4.2840   -0.8000    0.7160 H   0  0  0  0  0  0
   -3.3550    0.5030   -0.0360 H   0  0  0  0  0  0
   -3.7890    0.5680    1.7140 H   0  0  0  0  0  0
   -0.2230   -1.0940    0.2500 C   0  0  0  0  0  0
   -0.4830   -2.1380    0.1020 H   0  0  0  0  0  0
    1.0100   -0.6110   -0.1710 C   0  0  0  0  0  0
    1.8890   -1.5220   -0.7870 O   0  0  0  0  0  0
    3.1440   -1.1140   -1.2390 C   0  0  0  0  0  0
    3.9250   -1.8880   -1.7790 O   0  0  0  0  0  0
    3.5000    0.2990   -1.0390 C   0  0  0  0  0  0
    4.4780    0.6000   -1.3950 H   0  0  0  0  0  0
    2.6720    1.1660   -0.4550 C   0  0  0  0  0  0
    2.9570    2.2040   -0.3180 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 10  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
22

> <s_m_entry_name>
ConMedNP_fragmentlike.22

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   206.198

> <r_qp_dipole>
     7.814

> <r_qp_SASA>
   403.659

> <r_qp_FOSA>
   175.920

> <r_qp_FISA>
    71.854

> <r_qp_PISA>
   155.886

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   666.429

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0916090

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9140850

> <r_qp_QPpolrz>
    20.721

> <r_qp_QPlogPC16>
     6.197

> <r_qp_QPlogPoct>
     9.634

> <r_qp_QPlogPw>
     5.738

> <r_qp_QPlogPo/w>
     1.380

> <r_qp_QPlogS>
    -1.447

> <r_qp_CIQPlogS>
    -2.196

> <r_qp_QPlogHERG>
    -3.666

> <r_qp_QPPCaco>
  2063.060

> <r_qp_QPlogBB>
    -0.130

> <r_qp_QPPMDCK>
  1082.182

> <r_qp_QPlogKp>
    -2.103

> <r_qp_IP(eV)>
     9.102

> <r_qp_EA(eV)>
     0.996

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.602

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.350

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.892

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
58.229437

$$$$
BNG_UY_211
                    3D
 Structure written by MMmdl.
 30 31  0  0  1  0            999 V2000
    1.0700    0.8750    0.0870 C   0  0  0  0  0  0
    1.9400    1.3080   -0.3900 H   0  0  0  0  0  0
    0.0140    1.5410    0.5630 C   0  0  0  0  0  0
   -1.0590    0.7680    1.1360 C   0  0  0  0  0  0
   -0.9820   -0.5830    1.2180 C   0  0  0  0  0  0
    0.2430   -1.2900    0.7950 C   0  0  0  0  0  0
    0.4420   -2.4830    0.9800 O   0  0  0  0  0  0
    1.2060   -0.5190    0.1710 O   0  0  0  0  0  0
   -2.3400    1.1940    1.6900 C   0  0  0  0  0  0
   -2.6780    2.2180    1.7580 H   0  0  0  0  0  0
   -3.0290    0.1210    2.1140 C   0  0  0  0  0  0
   -4.0090    0.1300    2.5680 H   0  0  0  0  0  0
   -2.2310   -1.0680    1.8100 C   0  0  0  0  0  0
   -2.7470   -2.2800    2.0680 C   0  0  0  0  0  0
   -3.7260   -2.3020    2.5480 H   0  0  0  0  0  0
   -2.2400   -3.5990    1.7740 C   0  0  0  0  0  0
   -1.3680   -3.6970    1.1420 H   0  0  0  0  0  0
   -2.8330   -4.7200    2.2160 C   0  0  0  0  0  0
   -2.3400   -6.0970    1.9060 C   0  0  0  0  0  0
   -1.4440   -6.0860    1.2790 H   0  0  0  0  0  0
   -3.1180   -6.6600    1.3820 H   0  0  0  0  0  0
   -2.1000   -6.6240    2.8350 H   0  0  0  0  0  0
   -3.7220   -4.6650    2.8420 H   0  0  0  0  0  0
    0.0430    3.0140    0.4180 C   0  0  0  0  0  0
    0.6220    3.5970   -0.4890 O   0  0  0  0  0  0
   -0.6050    3.6120    1.4530 O   0  0  0  0  0  0
   -0.5930    5.0400    1.4140 C   0  0  0  0  0  0
   -1.1480    5.4080    2.2820 H   0  0  0  0  0  0
   -1.0880    5.4020    0.5070 H   0  0  0  0  0  0
    0.4330    5.4150    1.4730 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  8  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 30  1  0  0  0
M  END
> <s_m_entry_id>
23

> <s_m_entry_name>
ConMedNP_fragmentlike.23

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   244.246

> <r_qp_dipole>
     4.482

> <r_qp_SASA>
   484.512

> <r_qp_FOSA>
   222.872

> <r_qp_FISA>
    97.709

> <r_qp_PISA>
   163.931

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   814.066

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0246720

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8702290

> <r_qp_QPpolrz>
    26.064

> <r_qp_QPlogPC16>
     7.610

> <r_qp_QPlogPoct>
    10.882

> <r_qp_QPlogPw>
     6.435

> <r_qp_QPlogPo/w>
     1.926

> <r_qp_QPlogS>
    -2.334

> <r_qp_CIQPlogS>
    -2.712

> <r_qp_QPlogHERG>
    -4.414

> <r_qp_QPPCaco>
  1173.070

> <r_qp_QPlogBB>
    -0.477

> <r_qp_QPPMDCK>
   587.870

> <r_qp_QPlogKp>
    -2.455

> <r_qp_IP(eV)>
     8.988

> <r_qp_EA(eV)>
     1.571

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.350

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.159

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.874

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
2.393085

$$$$
JDW_UD_136
                    3D
 Structure written by MMmdl.
 25 26  0  0  1  0            999 V2000
    1.3190    0.7090   -0.0790 C   0  0  0  0  0  0
    0.1060    1.4020   -0.0770 C   0  0  0  0  0  0
    0.1290    2.4870   -0.1040 H   0  0  0  0  0  0
   -1.1000    0.6920   -0.0400 C   0  0  0  0  0  0
   -2.3420    1.2780   -0.0350 O   0  0  0  0  0  0
   -2.4050    2.6970   -0.0690 C   0  0  0  0  0  0
   -3.4600    2.9860   -0.0590 H   0  0  0  0  0  0
   -1.9620    3.0900   -0.9900 H   0  0  0  0  0  0
   -1.9330    3.1350    0.8170 H   0  0  0  0  0  0
   -1.0810   -0.7210   -0.0060 C   0  0  0  0  0  0
   -2.3080   -1.3380    0.0290 O   0  0  0  0  0  0
   -2.3330   -2.7580    0.0640 C   0  0  0  0  0  0
   -3.3810   -3.0730    0.0880 H   0  0  0  0  0  0
   -1.8510   -3.1400    0.9700 H   0  0  0  0  0  0
   -1.8800   -3.1840   -0.8370 H   0  0  0  0  0  0
    0.1440   -1.4000   -0.0080 C   0  0  0  0  0  0
    0.1990   -2.4830    0.0180 H   0  0  0  0  0  0
    1.3390   -0.6820   -0.0450 C   0  0  0  0  0  0
    2.5060   -1.4090   -0.0460 O   0  0  0  0  0  0
    3.6890   -0.7100   -0.0820 C   0  0  0  0  0  0
    4.5320   -1.3890   -0.0780 H   0  0  0  0  0  0
    3.8140    0.6180   -0.1160 C   0  0  0  0  0  0
    4.7700    1.1220   -0.1440 H   0  0  0  0  0  0
    2.5930    1.4340   -0.1170 C   0  0  0  0  0  0
    2.6470    2.6560   -0.1480 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 10  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
M  END
> <s_m_entry_id>
24

> <s_m_entry_name>
ConMedNP_fragmentlike.24

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   206.198

> <r_qp_dipole>
     3.779

> <r_qp_SASA>
   397.924

> <r_qp_FOSA>
   185.786

> <r_qp_FISA>
    54.042

> <r_qp_PISA>
   158.096

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   655.316

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0217890

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9169210

> <r_qp_QPpolrz>
    20.297

> <r_qp_QPlogPC16>
     5.998

> <r_qp_QPlogPoct>
     8.448

> <r_qp_QPlogPw>
     5.618

> <r_qp_QPlogPo/w>
     1.538

> <r_qp_QPlogS>
    -1.608

> <r_qp_CIQPlogS>
    -2.196

> <r_qp_QPlogHERG>
    -3.630

> <r_qp_QPPCaco>
  3043.821

> <r_qp_QPlogBB>
     0.014

> <r_qp_QPPMDCK>
  1647.664

> <r_qp_QPlogKp>
    -1.767

> <r_qp_IP(eV)>
     8.882

> <r_qp_EA(eV)>
     0.580

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.635

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.069

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
162.132499

$$$$
BNG_UY_216
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.3030    0.6090   -0.4680 C   0  0  0  0  0  0
    2.4500    1.3560   -0.6580 O   0  0  0  0  0  0
    3.7100    0.7200   -0.4890 C   0  0  0  0  0  0
    4.4910    1.4630   -0.6800 H   0  0  0  0  0  0
    3.8380   -0.0950   -1.2090 H   0  0  0  0  0  0
    3.8320    0.3590    0.5370 H   0  0  0  0  0  0
    0.0200    1.3520   -0.6640 C   0  0  0  0  0  0
    0.0260    2.5400   -0.9720 O   0  0  0  0  0  0
   -1.2690    0.6190   -0.4760 C   0  0  0  0  0  0
   -2.4090    1.3750   -0.6750 O   0  0  0  0  0  0
   -3.6750    0.7490   -0.5150 C   0  0  0  0  0  0
   -4.4490    1.4980   -0.7100 H   0  0  0  0  0  0
   -3.8070    0.3890    0.5110 H   0  0  0  0  0  0
   -3.8040   -0.0650   -1.2360 H   0  0  0  0  0  0
   -1.2430   -0.6730   -0.1410 C   0  0  0  0  0  0
   -2.1370   -1.2640    0.0110 H   0  0  0  0  0  0
    0.0070   -1.4080    0.0530 C   0  0  0  0  0  0
    0.0010   -2.5920    0.3600 O   0  0  0  0  0  0
    1.2640   -0.6830   -0.1320 C   0  0  0  0  0  0
    2.1520   -1.2810    0.0250 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 19  2  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 15  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
25

> <s_m_entry_name>
ConMedNP_fragmentlike.25

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   168.149

> <r_qp_dipole>
     0.539

> <r_qp_SASA>
   363.337

> <r_qp_FOSA>
   187.157

> <r_qp_FISA>
   121.838

> <r_qp_PISA>
    54.341

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   572.433

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0005070

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9176390

> <r_qp_QPpolrz>
    15.990

> <r_qp_QPlogPC16>
     4.881

> <r_qp_QPlogPoct>
     7.619

> <r_qp_QPlogPw>
     6.768

> <r_qp_QPlogPo/w>
    -0.428

> <r_qp_QPlogS>
     0.103

> <r_qp_CIQPlogS>
    -0.452

> <r_qp_QPlogHERG>
    -3.124

> <r_qp_QPPCaco>
   692.640

> <r_qp_QPlogBB>
    -0.522

> <r_qp_QPPMDCK>
   332.627

> <r_qp_QPlogKp>
    -3.382

> <r_qp_IP(eV)>
    10.319

> <r_qp_EA(eV)>
     1.572

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -1.276

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.277

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.223

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
88.537359

$$$$
AN_UY_071
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.2830    0.9780   -0.0590 C   0  0  0  0  0  0
    2.4730    1.6810   -0.1940 O   0  0  0  0  0  0
    2.9040    1.7110   -1.5540 C   0  0  0  0  0  0
    3.2160    0.7200   -1.8980 H   0  0  0  0  0  0
    3.7700    2.3770   -1.6160 H   0  0  0  0  0  0
    2.1210    2.1110   -2.2070 H   0  0  0  0  0  0
    0.1480    1.6190    0.2450 C   0  0  0  0  0  0
    0.1230    3.0060    0.3240 O   0  0  0  0  0  0
   -0.0410    3.4430    1.6710 C   0  0  0  0  0  0
    0.0670    4.5320    1.6850 H   0  0  0  0  0  0
    0.7310    3.0170    2.3210 H   0  0  0  0  0  0
   -1.0360    3.1990    2.0540 H   0  0  0  0  0  0
   -1.1300    0.8760    0.3950 C   0  0  0  0  0  0
   -2.1980    1.4340    0.6080 O   0  0  0  0  0  0
   -1.0830   -0.5880    0.2780 C   0  0  0  0  0  0
   -2.0210   -1.1160    0.4060 H   0  0  0  0  0  0
    0.0530   -1.2280    0.0270 C   0  0  0  0  0  0
    0.0930   -2.3080   -0.0580 H   0  0  0  0  0  0
    1.3190   -0.5050   -0.1490 C   0  0  0  0  0  0
    2.3510   -1.1300   -0.3590 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  2  0  0  0
M  END
> <s_m_entry_id>
26

> <s_m_entry_name>
ConMedNP_fragmentlike.26

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   168.149

> <r_qp_dipole>
     1.463

> <r_qp_SASA>
   349.893

> <r_qp_FOSA>
   172.503

> <r_qp_FISA>
    94.997

> <r_qp_PISA>
    82.392

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   561.302

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0038120

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9405040

> <r_qp_QPpolrz>
    15.812

> <r_qp_QPlogPC16>
     5.007

> <r_qp_QPlogPoct>
     7.557

> <r_qp_QPlogPw>
     6.744

> <r_qp_QPlogPo/w>
    -0.282

> <r_qp_QPlogS>
     0.358

> <r_qp_CIQPlogS>
    -0.452

> <r_qp_QPlogHERG>
    -2.888

> <r_qp_QPPCaco>
  1244.629

> <r_qp_QPlogBB>
    -0.273

> <r_qp_QPPMDCK>
   626.725

> <r_qp_QPlogKp>
    -2.788

> <r_qp_IP(eV)>
    10.544

> <r_qp_EA(eV)>
     1.878

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -1.309

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.687

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.483

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
624.286927

$$$$
OTH_xx_012
                    3D
 Structure written by MMmdl.
 17 16  0  0  1  0            999 V2000
    0.1090   -0.0880    0.1680 C   0  0  0  0  0  0
    1.8640   -0.0090   -0.0880 S   0  0  0  0  0  0
    2.4910   -0.4140    1.5150 C   0  0  0  0  0  0
    4.2580   -0.4220    1.5980 S   0  0  0  0  0  0
    4.7640   -1.5180    0.7980 O   0  0  0  0  0  0
    4.7460    0.9310    1.4230 O   0  0  0  0  0  0
    4.5490   -0.8530    3.2950 C   0  0  0  0  0  0
    5.6280   -0.8860    3.4590 H   0  0  0  0  0  0
    4.1110   -1.8330    3.4910 H   0  0  0  0  0  0
    4.0980   -0.0920    3.9360 H   0  0  0  0  0  0
    2.1790    1.3730   -0.3850 O   0  0  0  0  0  0
    2.1330   -1.4110    1.7800 H   0  0  0  0  0  0
    2.1200    0.3300    2.2240 H   0  0  0  0  0  0
   -0.3850    0.1500   -0.7760 H   0  0  0  0  0  0
   -0.1700    0.6430    0.9300 H   0  0  0  0  0  0
   -0.1580   -1.0980    0.4850 H   0  0  0  0  0  0
    2.1970   -1.0770   -1.0100 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 11  2  0  0  0
  2 17  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
M  END
> <s_m_entry_id>
27

> <s_m_entry_name>
ConMedNP_fragmentlike.27

> <i_qp_#stars>
5

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   172.214

> <r_qp_dipole>
     8.727

> <r_qp_SASA>
   344.349

> <r_qp_FOSA>
   195.985

> <r_qp_FISA>
   147.643

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.720

> <r_qp_volume>
   528.763

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.000

> <r_qp_dip^2/V>
   0.1440270

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9183480

> <r_qp_QPpolrz>
    13.723

> <r_qp_QPlogPC16>
     4.217

> <r_qp_QPlogPoct>
    10.186

> <r_qp_QPlogPw>
     8.991

> <r_qp_QPlogPo/w>
    -2.170

> <r_qp_QPlogS>
     1.769

> <r_qp_CIQPlogS>
     0.981

> <r_qp_QPlogHERG>
    -2.853

> <r_qp_QPPCaco>
   394.274

> <r_qp_QPlogBB>
    -0.722

> <r_qp_QPPMDCK>
   182.558

> <r_qp_QPlogKp>
    -4.049

> <r_qp_IP(eV)>
    11.339

> <r_qp_EA(eV)>
     0.581

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -2.072

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    60.698

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.046

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
0

> <i_qp_#in34>
0

> <i_qp_#in56>
0

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
9

> <r_qp_Jm>
904.014224

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
28

> <s_m_entry_name>
ConMedNP_fragmentlike.28

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
29

> <s_m_entry_name>
ConMedNP_fragmentlike.29

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
30

> <s_m_entry_name>
ConMedNP_fragmentlike.30

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
31

> <s_m_entry_name>
ConMedNP_fragmentlike.31

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
32

> <s_m_entry_name>
ConMedNP_fragmentlike.32

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
33

> <s_m_entry_name>
ConMedNP_fragmentlike.33

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
34

> <s_m_entry_name>
ConMedNP_fragmentlike.34

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
35

> <s_m_entry_name>
ConMedNP_fragmentlike.35

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
36

> <s_m_entry_name>
ConMedNP_fragmentlike.36

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
37

> <s_m_entry_name>
ConMedNP_fragmentlike.37

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
38

> <s_m_entry_name>
ConMedNP_fragmentlike.38

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_219
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    0.9730    0.8190   -0.1090 C   0  0  0  0  0  0
    2.1720    1.6520   -0.2630 C   0  0  0  0  0  0
    2.9850    1.2090   -0.8360 H   0  0  0  0  0  0
    2.3090    2.8720    0.2670 C   0  0  0  0  0  0
    1.5420    3.3480    0.8660 H   0  0  0  0  0  0
   -0.3200    1.3620   -0.0750 C   0  0  0  0  0  0
   -0.4760    2.4350   -0.1540 H   0  0  0  0  0  0
   -1.4400    0.5330    0.0440 C   0  0  0  0  0  0
   -2.4290    0.9820    0.0700 H   0  0  0  0  0  0
   -1.2680   -0.8450    0.1180 C   0  0  0  0  0  0
   -2.3360   -1.6880    0.2350 O   0  0  0  0  0  0
   -3.1420   -1.1480    0.2710 H   0  0  0  0  0  0
    0.0020   -1.4060    0.0700 C   0  0  0  0  0  0
    0.1240   -2.4840    0.1220 H   0  0  0  0  0  0
    1.1200   -0.5750   -0.0490 C   0  0  0  0  0  0
    2.1080   -1.0290   -0.0870 H   0  0  0  0  0  0
    3.5500    3.6210    0.0580 C   0  0  0  0  0  0
    4.5360    3.2620   -0.5620 O   0  0  0  0  0  0
    3.4680    4.8220    0.6600 O   0  0  0  0  0  0
    4.3250    5.2580    0.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
39

> <s_m_entry_name>
ConMedNP_fragmentlike.39

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.160

> <r_qp_dipole>
     3.260

> <r_qp_SASA>
   377.730

> <r_qp_FOSA>
    28.385

> <r_qp_FISA>
   168.444

> <r_qp_PISA>
   180.901

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.815

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0181150

> <r_qp_ACxDN^.5/SA>
   0.0102960

> <r_qp_glob>
   0.8973970

> <r_qp_QPpolrz>
    16.490

> <r_qp_QPlogPC16>
     6.515

> <r_qp_QPlogPoct>
     9.788

> <r_qp_QPlogPw>
     7.760

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.247

> <r_qp_QPPCaco>
    63.409

> <r_qp_QPlogBB>
    -1.072

> <r_qp_QPPMDCK>
    31.919

> <r_qp_QPlogKp>
    -3.603

> <r_qp_IP(eV)>
     9.217

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.804

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.266466

$$$$
BNG_UY_320
                    3D
 Structure written by MMmdl.
 33 33  0  0  1  0            999 V2000
    1.6370    0.4320   -0.3480 C   0  0  2  0  0  0
    2.7810    0.9850    0.4860 C   0  0  0  0  0  0
    2.4920    1.3950    1.4530 H   0  0  0  0  0  0
    4.0870    0.9880    0.1590 C   0  0  0  0  0  0
    4.3920    0.5310   -0.7810 H   0  0  0  0  0  0
    5.2220    1.5170    0.9960 C   0  0  1  0  0  0
    5.8400    0.6720    1.3190 H   0  0  0  0  0  0
    6.0860    2.4970    0.2100 C   0  0  0  0  0  0
    6.8990    2.8760    0.8390 H   0  0  0  0  0  0
    5.5050    3.3690   -0.1110 H   0  0  0  0  0  0
    6.5240    2.0260   -0.6760 H   0  0  0  0  0  0
    4.7440    2.1650    2.1690 O   0  0  0  0  0  0
    4.2870    2.9750    1.8860 H   0  0  0  0  0  0
    2.1020    0.1930   -1.6820 O   0  0  0  0  0  0
    2.3900    1.0470   -2.0460 H   0  0  0  0  0  0
    0.5540    1.4780   -0.4970 C   0  0  0  0  0  0
    0.8630    2.5200   -0.5360 H   0  0  0  0  0  0
   -0.7500    1.2050   -0.6120 C   0  0  0  0  0  0
   -1.4990    1.9800   -0.7220 H   0  0  0  0  0  0
   -1.2230   -0.1940   -0.6430 C   0  0  0  0  0  0
   -2.4230   -0.4200   -0.7650 O   0  0  0  0  0  0
   -0.1980   -1.3070   -0.5860 C   0  0  0  0  0  0
    0.0590   -1.5670   -1.6200 H   0  0  0  0  0  0
   -0.6770   -2.1850   -0.1350 H   0  0  0  0  0  0
    1.0630   -0.9160    0.2240 C   0  0  0  0  0  0
    2.0850   -2.0680    0.0840 C   0  0  0  0  0  0
    2.3720   -2.2340   -0.9600 H   0  0  0  0  0  0
    1.6660   -3.0100    0.4580 H   0  0  0  0  0  0
    2.9980   -1.8700    0.6550 H   0  0  0  0  0  0
    0.6850   -0.8150    1.7240 C   0  0  0  0  0  0
    0.0010    0.0150    1.9280 H   0  0  0  0  0  0
    1.5700   -0.6770    2.3540 H   0  0  0  0  0  0
    0.1930   -1.7330    2.0650 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 16  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
M  END
> <s_m_entry_id>
40

> <s_m_entry_name>
ConMedNP_fragmentlike.40

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   210.272

> <r_qp_dipole>
     5.350

> <r_qp_SASA>
   442.014

> <r_qp_FOSA>
   270.499

> <r_qp_FISA>
   118.440

> <r_qp_PISA>
    53.075

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   761.167

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.450

> <r_qp_dip^2/V>
   0.0376090

> <r_qp_ACxDN^.5/SA>
   0.0142380

> <r_qp_glob>
   0.9121130

> <r_qp_QPpolrz>
    22.246

> <r_qp_QPlogPC16>
     7.190

> <r_qp_QPlogPoct>
    12.591

> <r_qp_QPlogPw>
     8.380

> <r_qp_QPlogPo/w>
     1.440

> <r_qp_QPlogS>
    -2.119

> <r_qp_CIQPlogS>
    -1.962

> <r_qp_QPlogHERG>
    -3.207

> <r_qp_QPPCaco>
   745.983

> <r_qp_QPlogBB>
    -0.627

> <r_qp_QPPMDCK>
   360.400

> <r_qp_QPlogKp>
    -3.131

> <r_qp_IP(eV)>
    10.373

> <r_qp_EA(eV)>
     0.343

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.285

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.792

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.532

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
0.910508

$$$$
AN_UY_145
                    3D
 Structure written by MMmdl.
 32 33  0  0  1  0            999 V2000
    1.1980    0.5920    0.6360 C   0  0  0  0  0  0
   -0.0360    1.1480    0.9870 C   0  0  0  0  0  0
   -0.3970    2.0520    0.5000 H   0  0  0  0  0  0
   -0.8170    0.5400    1.9710 C   0  0  0  0  0  0
   -1.7770    0.9710    2.2460 H   0  0  0  0  0  0
   -0.3670   -0.6190    2.6010 C   0  0  0  0  0  0
   -0.9760   -1.0930    3.3670 H   0  0  0  0  0  0
    0.8660   -1.1730    2.2490 C   0  0  0  0  0  0
    1.2060   -2.0780    2.7480 H   0  0  0  0  0  0
    1.6510   -0.5640    1.2630 C   0  0  0  0  0  0
    2.9470   -1.1590    0.8960 C   0  0  0  0  0  0
    3.3070   -2.2040    1.4230 O   0  0  0  0  0  0
    3.7810   -0.4680   -0.1210 C   0  0  0  0  0  0
    5.1150   -1.0930   -0.4450 C   0  0  0  0  0  0
    6.2020   -0.5890    0.4690 C   0  0  0  0  0  0
    6.4530    0.4610    0.3120 H   0  0  0  0  0  0
    6.8830   -1.2680    1.4130 C   0  0  0  0  0  0
    7.9500   -0.5820    2.2270 C   0  0  0  0  0  0
    8.0750    0.4700    1.9500 H   0  0  0  0  0  0
    8.9140   -1.0800    2.0830 H   0  0  0  0  0  0
    7.6950   -0.6160    3.2910 H   0  0  0  0  0  0
    6.6750   -2.7140    1.7670 C   0  0  0  0  0  0
    5.9110   -3.2090    1.1650 H   0  0  0  0  0  0
    6.3730   -2.8040    2.8160 H   0  0  0  0  0  0
    7.6080   -3.2720    1.6290 H   0  0  0  0  0  0
    5.4100   -0.8500   -1.4740 H   0  0  0  0  0  0
    5.0340   -2.1840   -0.4440 H   0  0  0  0  0  0
    3.3220    0.6330   -0.7220 C   0  0  0  0  0  0
    4.0580    1.2990   -1.6870 O   0  0  0  0  0  0
    3.4970    2.0600   -1.9520 H   0  0  0  0  0  0
    2.0120    1.2300   -0.3940 C   0  0  0  0  0  0
    1.6580    2.2410   -0.9920 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 28  2  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  2  0  0  0
M  END
> <s_m_entry_id>
41

> <s_m_entry_name>
ConMedNP_fragmentlike.41

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   242.274

> <r_qp_dipole>
     3.365

> <r_qp_SASA>
   478.158

> <r_qp_FOSA>
   189.619

> <r_qp_FISA>
   109.899

> <r_qp_PISA>
   178.640

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   821.521

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0137860

> <r_qp_ACxDN^.5/SA>
   0.0099340

> <r_qp_glob>
   0.8871700

> <r_qp_QPpolrz>
    26.503

> <r_qp_QPlogPC16>
     8.205

> <r_qp_QPlogPoct>
    12.608

> <r_qp_QPlogPw>
     8.314

> <r_qp_QPlogPo/w>
     1.931

> <r_qp_QPlogS>
    -2.894

> <r_qp_CIQPlogS>
    -2.889

> <r_qp_QPlogHERG>
    -4.210

> <r_qp_QPPCaco>
   898.940

> <r_qp_QPlogBB>
    -0.548

> <r_qp_QPPMDCK>
   440.898

> <r_qp_QPlogKp>
    -2.628

> <r_qp_IP(eV)>
     9.409

> <r_qp_EA(eV)>
     1.654

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.149

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.117

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.964

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.72864

$$$$
AN_UY_221
                    3D
 Structure written by MMmdl.
 32 33  0  0  1  0            999 V2000
    1.3680    0.5310   -0.4640 C   0  0  0  0  0  0
    0.1960    1.2730   -0.6560 C   0  0  0  0  0  0
    0.1200    1.9880   -1.4730 H   0  0  0  0  0  0
   -0.8890    1.1000    0.2030 C   0  0  0  0  0  0
   -1.7990    1.6770    0.0530 H   0  0  0  0  0  0
   -0.8070    0.1890    1.2540 C   0  0  0  0  0  0
   -1.6510    0.0540    1.9260 H   0  0  0  0  0  0
    0.3610   -0.5500    1.4460 C   0  0  0  0  0  0
    0.4140   -1.2590    2.2700 H   0  0  0  0  0  0
    1.4510   -0.3760    0.5830 C   0  0  0  0  0  0
    2.6740   -1.1590    0.7960 C   0  0  0  0  0  0
    2.7380   -1.9450    1.7340 O   0  0  0  0  0  0
    3.8160   -0.9680   -0.1360 C   0  0  0  0  0  0
    5.0120   -1.8620    0.1170 C   0  0  0  0  0  0
    6.0310   -1.1860    0.9930 C   0  0  0  0  0  0
    5.6480   -0.9140    1.9780 H   0  0  0  0  0  0
    7.3200   -0.9030    0.7190 C   0  0  0  0  0  0
    8.0410   -1.2290   -0.5590 C   0  0  0  0  0  0
    7.4310   -1.7740   -1.2810 H   0  0  0  0  0  0
    8.9190   -1.8490   -0.3470 H   0  0  0  0  0  0
    8.3800   -0.3070   -1.0440 H   0  0  0  0  0  0
    8.1790   -0.2100    1.7470 C   0  0  0  0  0  0
    9.0310   -0.8420    2.0170 H   0  0  0  0  0  0
    7.6300    0.0170    2.6660 H   0  0  0  0  0  0
    8.5600    0.7350    1.3460 H   0  0  0  0  0  0
    5.4330   -2.1840   -0.8400 H   0  0  0  0  0  0
    4.7060   -2.7980    0.6000 H   0  0  0  0  0  0
    3.7360   -0.0770   -1.1350 C   0  0  0  0  0  0
    4.7830    0.1680   -2.0080 O   0  0  0  0  0  0
    5.6070   -0.1880   -1.6390 H   0  0  0  0  0  0
    2.5050    0.7260   -1.3690 C   0  0  0  0  0  0
    2.4250    1.5350   -2.2870 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 28  2  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  2  0  0  0
M  END
> <s_m_entry_id>
42

> <s_m_entry_name>
ConMedNP_fragmentlike.42

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   242.274

> <r_qp_dipole>
     1.473

> <r_qp_SASA>
   490.979

> <r_qp_FOSA>
   194.026

> <r_qp_FISA>
   116.204

> <r_qp_PISA>
   180.749

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   829.724

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0026150

> <r_qp_ACxDN^.5/SA>
   0.0096750

> <r_qp_glob>
   0.8697440

> <r_qp_QPpolrz>
    26.851

> <r_qp_QPlogPC16>
     8.241

> <r_qp_QPlogPoct>
    12.565

> <r_qp_QPlogPw>
     8.402

> <r_qp_QPlogPo/w>
     1.932

> <r_qp_QPlogS>
    -3.111

> <r_qp_CIQPlogS>
    -2.889

> <r_qp_QPlogHERG>
    -4.502

> <r_qp_QPPCaco>
   783.316

> <r_qp_QPlogBB>
    -0.641

> <r_qp_QPPMDCK>
   379.934

> <r_qp_QPlogKp>
    -2.736

> <r_qp_IP(eV)>
     9.788

> <r_qp_EA(eV)>
     1.503

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.136

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.052

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.184

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.344115

$$$$
KN_UB_012
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.2030    0.7090    0.0240 C   0  0  0  0  0  0
    2.4530    1.4750    0.1030 C   0  0  0  0  0  0
    2.7110    2.0470   -0.7860 H   0  0  0  0  0  0
    3.2420    1.5220    1.1830 C   0  0  0  0  0  0
    3.0180    0.9930    2.1010 H   0  0  0  0  0  0
    0.1500    1.2200   -0.7520 C   0  0  0  0  0  0
    0.2540    2.1780   -1.2570 H   0  0  0  0  0  0
   -1.0500    0.5150   -0.8860 C   0  0  0  0  0  0
   -1.8480    0.9380   -1.4880 H   0  0  0  0  0  0
   -1.1960   -0.7140   -0.2500 C   0  0  0  0  0  0
   -2.3490   -1.4370   -0.3550 O   0  0  0  0  0  0
   -2.9720   -0.9410   -0.9100 H   0  0  0  0  0  0
   -0.1610   -1.2440    0.5120 C   0  0  0  0  0  0
   -0.2840   -2.2090    0.9960 H   0  0  0  0  0  0
    1.0380   -0.5370    0.6450 C   0  0  0  0  0  0
    1.8400   -0.9820    1.2280 H   0  0  0  0  0  0
    4.4670    2.3380    1.1560 C   0  0  0  0  0  0
    4.8500    3.0060    0.2070 O   0  0  0  0  0  0
    5.0830    2.2140    2.3600 O   0  0  0  0  0  0
    6.2960    2.9610    2.4780 C   0  0  0  0  0  0
    6.7040    2.7900    3.4780 H   0  0  0  0  0  0
    6.0990    4.0310    2.3610 H   0  0  0  0  0  0
    7.0280    2.6190    1.7400 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
M  END
> <s_m_entry_id>
43

> <s_m_entry_name>
ConMedNP_fragmentlike.43

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   178.187

> <r_qp_dipole>
     1.923

> <r_qp_SASA>
   421.687

> <r_qp_FOSA>
   124.906

> <r_qp_FISA>
   114.978

> <r_qp_PISA>
   181.804

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   662.873

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0055810

> <r_qp_ACxDN^.5/SA>
   0.0065210

> <r_qp_glob>
   0.8718890

> <r_qp_QPpolrz>
    19.542

> <r_qp_QPlogPC16>
     6.522

> <r_qp_QPlogPoct>
     8.913

> <r_qp_QPlogPw>
     6.044

> <r_qp_QPlogPo/w>
     2.163

> <r_qp_QPlogS>
    -2.369

> <r_qp_CIQPlogS>
    -2.114

> <r_qp_QPlogHERG>
    -4.472

> <r_qp_QPPCaco>
   804.574

> <r_qp_QPlogBB>
    -0.686

> <r_qp_QPPMDCK>
   391.091

> <r_qp_QPlogKp>
    -2.614

> <r_qp_IP(eV)>
     9.164

> <r_qp_EA(eV)>
     0.584

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.265

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.615

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.885

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
1.859779

$$$$
KN_UB_012
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.2030    0.7090    0.0240 C   0  0  0  0  0  0
    2.4530    1.4750    0.1030 C   0  0  0  0  0  0
    2.7110    2.0470   -0.7860 H   0  0  0  0  0  0
    3.2420    1.5220    1.1830 C   0  0  0  0  0  0
    3.0180    0.9930    2.1010 H   0  0  0  0  0  0
    0.1500    1.2200   -0.7520 C   0  0  0  0  0  0
    0.2540    2.1780   -1.2570 H   0  0  0  0  0  0
   -1.0500    0.5150   -0.8860 C   0  0  0  0  0  0
   -1.8480    0.9380   -1.4880 H   0  0  0  0  0  0
   -1.1960   -0.7140   -0.2500 C   0  0  0  0  0  0
   -2.3490   -1.4370   -0.3550 O   0  0  0  0  0  0
   -2.9720   -0.9410   -0.9100 H   0  0  0  0  0  0
   -0.1610   -1.2440    0.5120 C   0  0  0  0  0  0
   -0.2840   -2.2090    0.9960 H   0  0  0  0  0  0
    1.0380   -0.5370    0.6450 C   0  0  0  0  0  0
    1.8400   -0.9820    1.2280 H   0  0  0  0  0  0
    4.4670    2.3380    1.1560 C   0  0  0  0  0  0
    4.8500    3.0060    0.2070 O   0  0  0  0  0  0
    5.0830    2.2140    2.3600 O   0  0  0  0  0  0
    6.2960    2.9610    2.4780 C   0  0  0  0  0  0
    6.7040    2.7900    3.4780 H   0  0  0  0  0  0
    6.0990    4.0310    2.3610 H   0  0  0  0  0  0
    7.0280    2.6190    1.7400 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
M  END
> <s_m_entry_id>
44

> <s_m_entry_name>
ConMedNP_fragmentlike.44

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   178.187

> <r_qp_dipole>
     1.923

> <r_qp_SASA>
   421.687

> <r_qp_FOSA>
   124.906

> <r_qp_FISA>
   114.978

> <r_qp_PISA>
   181.804

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   662.873

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0055810

> <r_qp_ACxDN^.5/SA>
   0.0065210

> <r_qp_glob>
   0.8718890

> <r_qp_QPpolrz>
    19.542

> <r_qp_QPlogPC16>
     6.522

> <r_qp_QPlogPoct>
     8.913

> <r_qp_QPlogPw>
     6.044

> <r_qp_QPlogPo/w>
     2.163

> <r_qp_QPlogS>
    -2.369

> <r_qp_CIQPlogS>
    -2.114

> <r_qp_QPlogHERG>
    -4.472

> <r_qp_QPPCaco>
   804.574

> <r_qp_QPlogBB>
    -0.686

> <r_qp_QPPMDCK>
   391.091

> <r_qp_QPlogKp>
    -2.614

> <r_qp_IP(eV)>
     9.164

> <r_qp_EA(eV)>
     0.584

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.265

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.615

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.885

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
1.859779

$$$$
KN_UB_012
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.2030    0.7090    0.0240 C   0  0  0  0  0  0
    2.4530    1.4750    0.1030 C   0  0  0  0  0  0
    2.7110    2.0470   -0.7860 H   0  0  0  0  0  0
    3.2420    1.5220    1.1830 C   0  0  0  0  0  0
    3.0180    0.9930    2.1010 H   0  0  0  0  0  0
    0.1500    1.2200   -0.7520 C   0  0  0  0  0  0
    0.2540    2.1780   -1.2570 H   0  0  0  0  0  0
   -1.0500    0.5150   -0.8860 C   0  0  0  0  0  0
   -1.8480    0.9380   -1.4880 H   0  0  0  0  0  0
   -1.1960   -0.7140   -0.2500 C   0  0  0  0  0  0
   -2.3490   -1.4370   -0.3550 O   0  0  0  0  0  0
   -2.9720   -0.9410   -0.9100 H   0  0  0  0  0  0
   -0.1610   -1.2440    0.5120 C   0  0  0  0  0  0
   -0.2840   -2.2090    0.9960 H   0  0  0  0  0  0
    1.0380   -0.5370    0.6450 C   0  0  0  0  0  0
    1.8400   -0.9820    1.2280 H   0  0  0  0  0  0
    4.4670    2.3380    1.1560 C   0  0  0  0  0  0
    4.8500    3.0060    0.2070 O   0  0  0  0  0  0
    5.0830    2.2140    2.3600 O   0  0  0  0  0  0
    6.2960    2.9610    2.4780 C   0  0  0  0  0  0
    6.7040    2.7900    3.4780 H   0  0  0  0  0  0
    6.0990    4.0310    2.3610 H   0  0  0  0  0  0
    7.0280    2.6190    1.7400 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
M  END
> <s_m_entry_id>
45

> <s_m_entry_name>
ConMedNP_fragmentlike.45

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   178.187

> <r_qp_dipole>
     1.923

> <r_qp_SASA>
   421.687

> <r_qp_FOSA>
   124.906

> <r_qp_FISA>
   114.978

> <r_qp_PISA>
   181.804

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   662.873

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0055810

> <r_qp_ACxDN^.5/SA>
   0.0065210

> <r_qp_glob>
   0.8718890

> <r_qp_QPpolrz>
    19.542

> <r_qp_QPlogPC16>
     6.522

> <r_qp_QPlogPoct>
     8.913

> <r_qp_QPlogPw>
     6.044

> <r_qp_QPlogPo/w>
     2.163

> <r_qp_QPlogS>
    -2.369

> <r_qp_CIQPlogS>
    -2.114

> <r_qp_QPlogHERG>
    -4.472

> <r_qp_QPPCaco>
   804.574

> <r_qp_QPlogBB>
    -0.686

> <r_qp_QPPMDCK>
   391.091

> <r_qp_QPlogKp>
    -2.614

> <r_qp_IP(eV)>
     9.164

> <r_qp_EA(eV)>
     0.584

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.265

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.615

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.885

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
1.859779

$$$$
KN_UB_012
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.2030    0.7090    0.0240 C   0  0  0  0  0  0
    2.4530    1.4750    0.1030 C   0  0  0  0  0  0
    2.7110    2.0470   -0.7860 H   0  0  0  0  0  0
    3.2420    1.5220    1.1830 C   0  0  0  0  0  0
    3.0180    0.9930    2.1010 H   0  0  0  0  0  0
    0.1500    1.2200   -0.7520 C   0  0  0  0  0  0
    0.2540    2.1780   -1.2570 H   0  0  0  0  0  0
   -1.0500    0.5150   -0.8860 C   0  0  0  0  0  0
   -1.8480    0.9380   -1.4880 H   0  0  0  0  0  0
   -1.1960   -0.7140   -0.2500 C   0  0  0  0  0  0
   -2.3490   -1.4370   -0.3550 O   0  0  0  0  0  0
   -2.9720   -0.9410   -0.9100 H   0  0  0  0  0  0
   -0.1610   -1.2440    0.5120 C   0  0  0  0  0  0
   -0.2840   -2.2090    0.9960 H   0  0  0  0  0  0
    1.0380   -0.5370    0.6450 C   0  0  0  0  0  0
    1.8400   -0.9820    1.2280 H   0  0  0  0  0  0
    4.4670    2.3380    1.1560 C   0  0  0  0  0  0
    4.8500    3.0060    0.2070 O   0  0  0  0  0  0
    5.0830    2.2140    2.3600 O   0  0  0  0  0  0
    6.2960    2.9610    2.4780 C   0  0  0  0  0  0
    6.7040    2.7900    3.4780 H   0  0  0  0  0  0
    6.0990    4.0310    2.3610 H   0  0  0  0  0  0
    7.0280    2.6190    1.7400 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
M  END
> <s_m_entry_id>
46

> <s_m_entry_name>
ConMedNP_fragmentlike.46

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   178.187

> <r_qp_dipole>
     1.923

> <r_qp_SASA>
   421.687

> <r_qp_FOSA>
   124.906

> <r_qp_FISA>
   114.978

> <r_qp_PISA>
   181.804

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   662.873

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0055810

> <r_qp_ACxDN^.5/SA>
   0.0065210

> <r_qp_glob>
   0.8718890

> <r_qp_QPpolrz>
    19.542

> <r_qp_QPlogPC16>
     6.522

> <r_qp_QPlogPoct>
     8.913

> <r_qp_QPlogPw>
     6.044

> <r_qp_QPlogPo/w>
     2.163

> <r_qp_QPlogS>
    -2.369

> <r_qp_CIQPlogS>
    -2.114

> <r_qp_QPlogHERG>
    -4.472

> <r_qp_QPPCaco>
   804.574

> <r_qp_QPlogBB>
    -0.686

> <r_qp_QPPMDCK>
   391.091

> <r_qp_QPlogKp>
    -2.614

> <r_qp_IP(eV)>
     9.164

> <r_qp_EA(eV)>
     0.584

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.265

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.615

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.885

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
1.859779

$$$$
LBS_UY_107
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.0920    0.8860    0.0830 C   0  0  0  0  0  0
    1.9620    1.5390    0.1000 H   0  0  0  0  0  0
   -0.1760    1.4610    0.2100 C   0  0  0  0  0  0
   -0.2600    2.5360    0.3380 H   0  0  0  0  0  0
   -1.3050    0.6480    0.1640 C   0  0  0  0  0  0
   -2.5610    1.1690    0.2840 O   0  0  0  0  0  0
   -2.4810    2.1280    0.4100 H   0  0  0  0  0  0
   -1.1840   -0.7250   -0.0130 C   0  0  0  0  0  0
   -2.0720   -1.3490   -0.0530 H   0  0  0  0  0  0
    0.0850   -1.2960   -0.1410 C   0  0  0  0  0  0
    0.1630   -2.3730   -0.2800 H   0  0  0  0  0  0
    1.2380   -0.4990   -0.0810 C   0  0  0  0  0  0
    2.5480   -1.1390   -0.2510 C   0  0  0  0  0  0
    2.5720   -1.9940   -0.9240 H   0  0  0  0  0  0
    3.6610   -0.7450    0.3790 C   0  0  0  0  0  0
    3.6820    0.0820    1.0770 H   0  0  0  0  0  0
    4.9260   -1.4610    0.1460 C   0  0  0  0  0  0
    5.8900   -0.8650    0.8940 O   0  0  0  0  0  0
    7.1830   -1.4610    0.7660 C   0  0  0  0  0  0
    7.8760   -0.9070    1.4050 H   0  0  0  0  0  0
    7.5340   -1.3920   -0.2680 H   0  0  0  0  0  0
    7.1580   -2.5030    1.0990 H   0  0  0  0  0  0
    5.0680   -2.4210   -0.5970 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 12  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5  8  2  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 23  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
M  END
> <s_m_entry_id>
47

> <s_m_entry_name>
ConMedNP_fragmentlike.47

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   178.187

> <r_qp_dipole>
     3.414

> <r_qp_SASA>
   421.479

> <r_qp_FOSA>
   125.110

> <r_qp_FISA>
   114.969

> <r_qp_PISA>
   181.400

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   662.685

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0175870

> <r_qp_ACxDN^.5/SA>
   0.0065250

> <r_qp_glob>
   0.8721560

> <r_qp_QPpolrz>
    19.531

> <r_qp_QPlogPC16>
     6.519

> <r_qp_QPlogPoct>
     9.074

> <r_qp_QPlogPw>
     6.040

> <r_qp_QPlogPo/w>
     2.163

> <r_qp_QPlogS>
    -2.367

> <r_qp_CIQPlogS>
    -2.114

> <r_qp_QPlogHERG>
    -4.466

> <r_qp_QPPCaco>
   804.735

> <r_qp_QPlogBB>
    -0.685

> <r_qp_QPPMDCK>
   391.176

> <r_qp_QPlogKp>
    -2.615

> <r_qp_IP(eV)>
     9.171

> <r_qp_EA(eV)>
     0.581

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.265

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.615

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.900

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
1.870001

$$$$
LBS_UY_107
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.0920    0.8860    0.0830 C   0  0  0  0  0  0
    1.9620    1.5390    0.1000 H   0  0  0  0  0  0
   -0.1760    1.4610    0.2100 C   0  0  0  0  0  0
   -0.2600    2.5360    0.3380 H   0  0  0  0  0  0
   -1.3050    0.6480    0.1640 C   0  0  0  0  0  0
   -2.5610    1.1690    0.2840 O   0  0  0  0  0  0
   -2.4810    2.1280    0.4100 H   0  0  0  0  0  0
   -1.1840   -0.7250   -0.0130 C   0  0  0  0  0  0
   -2.0720   -1.3490   -0.0530 H   0  0  0  0  0  0
    0.0850   -1.2960   -0.1410 C   0  0  0  0  0  0
    0.1630   -2.3730   -0.2800 H   0  0  0  0  0  0
    1.2380   -0.4990   -0.0810 C   0  0  0  0  0  0
    2.5480   -1.1390   -0.2510 C   0  0  0  0  0  0
    2.5720   -1.9940   -0.9240 H   0  0  0  0  0  0
    3.6610   -0.7450    0.3790 C   0  0  0  0  0  0
    3.6820    0.0820    1.0770 H   0  0  0  0  0  0
    4.9260   -1.4610    0.1460 C   0  0  0  0  0  0
    5.8900   -0.8650    0.8940 O   0  0  0  0  0  0
    7.1830   -1.4610    0.7660 C   0  0  0  0  0  0
    7.8760   -0.9070    1.4050 H   0  0  0  0  0  0
    7.5340   -1.3920   -0.2680 H   0  0  0  0  0  0
    7.1580   -2.5030    1.0990 H   0  0  0  0  0  0
    5.0680   -2.4210   -0.5970 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 12  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5  8  2  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 23  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
M  END
> <s_m_entry_id>
48

> <s_m_entry_name>
ConMedNP_fragmentlike.48

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   178.187

> <r_qp_dipole>
     3.414

> <r_qp_SASA>
   421.479

> <r_qp_FOSA>
   125.110

> <r_qp_FISA>
   114.969

> <r_qp_PISA>
   181.400

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   662.685

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0175870

> <r_qp_ACxDN^.5/SA>
   0.0065250

> <r_qp_glob>
   0.8721560

> <r_qp_QPpolrz>
    19.531

> <r_qp_QPlogPC16>
     6.519

> <r_qp_QPlogPoct>
     9.074

> <r_qp_QPlogPw>
     6.040

> <r_qp_QPlogPo/w>
     2.163

> <r_qp_QPlogS>
    -2.367

> <r_qp_CIQPlogS>
    -2.114

> <r_qp_QPlogHERG>
    -4.466

> <r_qp_QPPCaco>
   804.735

> <r_qp_QPlogBB>
    -0.685

> <r_qp_QPPMDCK>
   391.176

> <r_qp_QPlogKp>
    -2.615

> <r_qp_IP(eV)>
     9.171

> <r_qp_EA(eV)>
     0.581

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.265

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.615

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.900

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
1.870001

$$$$
LBS_UY_107
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.0920    0.8860    0.0830 C   0  0  0  0  0  0
    1.9620    1.5390    0.1000 H   0  0  0  0  0  0
   -0.1760    1.4610    0.2100 C   0  0  0  0  0  0
   -0.2600    2.5360    0.3380 H   0  0  0  0  0  0
   -1.3050    0.6480    0.1640 C   0  0  0  0  0  0
   -2.5610    1.1690    0.2840 O   0  0  0  0  0  0
   -2.4810    2.1280    0.4100 H   0  0  0  0  0  0
   -1.1840   -0.7250   -0.0130 C   0  0  0  0  0  0
   -2.0720   -1.3490   -0.0530 H   0  0  0  0  0  0
    0.0850   -1.2960   -0.1410 C   0  0  0  0  0  0
    0.1630   -2.3730   -0.2800 H   0  0  0  0  0  0
    1.2380   -0.4990   -0.0810 C   0  0  0  0  0  0
    2.5480   -1.1390   -0.2510 C   0  0  0  0  0  0
    2.5720   -1.9940   -0.9240 H   0  0  0  0  0  0
    3.6610   -0.7450    0.3790 C   0  0  0  0  0  0
    3.6820    0.0820    1.0770 H   0  0  0  0  0  0
    4.9260   -1.4610    0.1460 C   0  0  0  0  0  0
    5.8900   -0.8650    0.8940 O   0  0  0  0  0  0
    7.1830   -1.4610    0.7660 C   0  0  0  0  0  0
    7.8760   -0.9070    1.4050 H   0  0  0  0  0  0
    7.5340   -1.3920   -0.2680 H   0  0  0  0  0  0
    7.1580   -2.5030    1.0990 H   0  0  0  0  0  0
    5.0680   -2.4210   -0.5970 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 12  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5  8  2  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 23  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
M  END
> <s_m_entry_id>
49

> <s_m_entry_name>
ConMedNP_fragmentlike.49

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   178.187

> <r_qp_dipole>
     3.414

> <r_qp_SASA>
   421.479

> <r_qp_FOSA>
   125.110

> <r_qp_FISA>
   114.969

> <r_qp_PISA>
   181.400

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   662.685

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0175870

> <r_qp_ACxDN^.5/SA>
   0.0065250

> <r_qp_glob>
   0.8721560

> <r_qp_QPpolrz>
    19.531

> <r_qp_QPlogPC16>
     6.519

> <r_qp_QPlogPoct>
     9.074

> <r_qp_QPlogPw>
     6.040

> <r_qp_QPlogPo/w>
     2.163

> <r_qp_QPlogS>
    -2.367

> <r_qp_CIQPlogS>
    -2.114

> <r_qp_QPlogHERG>
    -4.466

> <r_qp_QPPCaco>
   804.735

> <r_qp_QPlogBB>
    -0.685

> <r_qp_QPPMDCK>
   391.176

> <r_qp_QPlogKp>
    -2.615

> <r_qp_IP(eV)>
     9.171

> <r_qp_EA(eV)>
     0.581

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.265

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.615

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.900

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
1.870001

$$$$
LBS_UY_107
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.0920    0.8860    0.0830 C   0  0  0  0  0  0
    1.9620    1.5390    0.1000 H   0  0  0  0  0  0
   -0.1760    1.4610    0.2100 C   0  0  0  0  0  0
   -0.2600    2.5360    0.3380 H   0  0  0  0  0  0
   -1.3050    0.6480    0.1640 C   0  0  0  0  0  0
   -2.5610    1.1690    0.2840 O   0  0  0  0  0  0
   -2.4810    2.1280    0.4100 H   0  0  0  0  0  0
   -1.1840   -0.7250   -0.0130 C   0  0  0  0  0  0
   -2.0720   -1.3490   -0.0530 H   0  0  0  0  0  0
    0.0850   -1.2960   -0.1410 C   0  0  0  0  0  0
    0.1630   -2.3730   -0.2800 H   0  0  0  0  0  0
    1.2380   -0.4990   -0.0810 C   0  0  0  0  0  0
    2.5480   -1.1390   -0.2510 C   0  0  0  0  0  0
    2.5720   -1.9940   -0.9240 H   0  0  0  0  0  0
    3.6610   -0.7450    0.3790 C   0  0  0  0  0  0
    3.6820    0.0820    1.0770 H   0  0  0  0  0  0
    4.9260   -1.4610    0.1460 C   0  0  0  0  0  0
    5.8900   -0.8650    0.8940 O   0  0  0  0  0  0
    7.1830   -1.4610    0.7660 C   0  0  0  0  0  0
    7.8760   -0.9070    1.4050 H   0  0  0  0  0  0
    7.5340   -1.3920   -0.2680 H   0  0  0  0  0  0
    7.1580   -2.5030    1.0990 H   0  0  0  0  0  0
    5.0680   -2.4210   -0.5970 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 12  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5  8  2  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 23  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
M  END
> <s_m_entry_id>
50

> <s_m_entry_name>
ConMedNP_fragmentlike.50

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   178.187

> <r_qp_dipole>
     3.414

> <r_qp_SASA>
   421.479

> <r_qp_FOSA>
   125.110

> <r_qp_FISA>
   114.969

> <r_qp_PISA>
   181.400

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   662.685

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0175870

> <r_qp_ACxDN^.5/SA>
   0.0065250

> <r_qp_glob>
   0.8721560

> <r_qp_QPpolrz>
    19.531

> <r_qp_QPlogPC16>
     6.519

> <r_qp_QPlogPoct>
     9.074

> <r_qp_QPlogPw>
     6.040

> <r_qp_QPlogPo/w>
     2.163

> <r_qp_QPlogS>
    -2.367

> <r_qp_CIQPlogS>
    -2.114

> <r_qp_QPlogHERG>
    -4.466

> <r_qp_QPPCaco>
   804.735

> <r_qp_QPlogBB>
    -0.685

> <r_qp_QPPMDCK>
   391.176

> <r_qp_QPlogKp>
    -2.615

> <r_qp_IP(eV)>
     9.171

> <r_qp_EA(eV)>
     0.581

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.265

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.615

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.900

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
1.870001

$$$$
SNG_UY_009
                    3D
 Structure written by MMmdl.
 19 19  0  0  1  0            999 V2000
    1.0400    0.4750   -0.8650 C   0  0  0  0  0  0
    1.8980    0.9070   -1.3760 H   0  0  0  0  0  0
   -0.1390    1.2160   -0.7490 C   0  0  0  0  0  0
   -0.1780    2.2160   -1.1750 H   0  0  0  0  0  0
   -1.2440    0.6680   -0.0940 C   0  0  0  0  0  0
   -1.1580   -0.6220    0.4410 C   0  0  0  0  0  0
   -2.0100   -1.0640    0.9550 H   0  0  0  0  0  0
    0.0260   -1.3610    0.3230 C   0  0  0  0  0  0
    0.0490   -2.3570    0.7530 H   0  0  0  0  0  0
    1.1310   -0.8150   -0.3310 C   0  0  0  0  0  0
    2.3410   -1.4260   -0.5150 O   0  0  0  0  0  0
    2.4870   -2.7400    0.0090 C   0  0  0  0  0  0
    3.5010   -3.0800   -0.2200 H   0  0  0  0  0  0
    1.7870   -3.4340   -0.4660 H   0  0  0  0  0  0
    2.3720   -2.7450    1.0980 H   0  0  0  0  0  0
   -2.5040    1.4010    0.0550 C   0  0  0  0  0  0
   -3.5040    0.9810    0.6140 O   0  0  0  0  0  0
   -2.4660    2.6280   -0.4980 O   0  0  0  0  0  0
   -3.3540    3.0090   -0.3330 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 10  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
M  END
> <s_m_entry_id>
51

> <s_m_entry_name>
ConMedNP_fragmentlike.51

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   152.149

> <r_qp_dipole>
     2.304

> <r_qp_SASA>
   342.032

> <r_qp_FOSA>
    92.762

> <r_qp_FISA>
   105.335

> <r_qp_PISA>
   143.935

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   533.934

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0099420

> <r_qp_ACxDN^.5/SA>
   0.0080400

> <r_qp_glob>
   0.9305860

> <r_qp_QPpolrz>
    15.304

> <r_qp_QPlogPC16>
     5.342

> <r_qp_QPlogPoct>
     7.564

> <r_qp_QPlogPw>
     5.970

> <r_qp_QPlogPo/w>
     1.959

> <r_qp_QPlogS>
    -1.575

> <r_qp_CIQPlogS>
    -1.626

> <r_qp_QPlogHERG>
    -1.534

> <r_qp_QPPCaco>
   251.538

> <r_qp_QPlogBB>
    -0.368

> <r_qp_QPPMDCK>
   141.551

> <r_qp_QPlogKp>
    -2.762

> <r_qp_IP(eV)>
     9.499

> <r_qp_EA(eV)>
     0.401

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.650

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.383

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.776

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
12.16718

$$$$
SNG_UY_070
                    3D
 Structure written by MMmdl.
 19 19  0  0  1  0            999 V2000
    1.1340    0.6180   -0.5920 C   0  0  0  0  0  0
    2.2860    1.2200   -1.0270 O   0  0  0  0  0  0
    2.1570    2.1970   -0.9280 H   0  0  0  0  0  0
    0.0470    1.3560   -0.1190 C   0  0  0  0  0  0
   -1.1060    0.7040    0.3140 C   0  0  0  0  0  0
   -1.9620    1.2620    0.6860 H   0  0  0  0  0  0
   -1.1670   -0.6940    0.2710 C   0  0  0  0  0  0
   -2.0780   -1.1740    0.6150 H   0  0  0  0  0  0
   -0.0790   -1.4370   -0.2030 C   0  0  0  0  0  0
   -0.0180   -2.8010   -0.2940 O   0  0  0  0  0  0
   -1.1620   -3.5300    0.1320 C   0  0  0  0  0  0
   -0.9500   -4.5950   -0.0050 H   0  0  0  0  0  0
   -2.0370   -3.2840   -0.4790 H   0  0  0  0  0  0
   -1.3620   -3.3650    1.1960 H   0  0  0  0  0  0
    1.0730   -0.7710   -0.6350 C   0  0  0  0  0  0
    1.9230   -1.3380   -1.0050 H   0  0  0  0  0  0
    0.1170    2.8200   -0.0760 C   0  0  0  0  0  0
   -0.7580    3.3730    0.3030 H   0  0  0  0  0  0
    1.1390    3.3840   -0.4600 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 15  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
M  END
> <s_m_entry_id>
52

> <s_m_entry_name>
ConMedNP_fragmentlike.52

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   152.149

> <r_qp_dipole>
     5.840

> <r_qp_SASA>
   344.728

> <r_qp_FOSA>
   111.556

> <r_qp_FISA>
   112.096

> <r_qp_PISA>
   121.076

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   538.542

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0633190

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9286120

> <r_qp_QPpolrz>
    14.628

> <r_qp_QPlogPC16>
     5.030

> <r_qp_QPlogPoct>
     6.430

> <r_qp_QPlogPw>
     3.935

> <r_qp_QPlogPo/w>
     1.224

> <r_qp_QPlogS>
    -1.019

> <r_qp_CIQPlogS>
    -1.504

> <r_qp_QPlogHERG>
    -3.265

> <r_qp_QPPCaco>
   856.820

> <r_qp_QPlogBB>
    -0.484

> <r_qp_QPPMDCK>
   418.612

> <r_qp_QPlogKp>
    -2.871

> <r_qp_IP(eV)>
     9.362

> <r_qp_EA(eV)>
     0.627

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.615

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.604

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.083

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
22.854552

$$$$
SNG_UY_071
                    3D
 Structure written by MMmdl.
 19 19  0  0  1  0            999 V2000
    1.1570    0.6720   -0.6000 C   0  0  0  0  0  0
    2.0270    1.2380   -0.9200 H   0  0  0  0  0  0
    0.0480    1.3730   -0.1100 C   0  0  0  0  0  0
   -1.0960    0.6960    0.3140 C   0  0  0  0  0  0
   -1.9610    1.2350    0.6950 H   0  0  0  0  0  0
   -1.1340   -0.6960    0.2510 C   0  0  0  0  0  0
   -2.0280   -1.2170    0.5830 H   0  0  0  0  0  0
   -0.0280   -1.3960   -0.2370 C   0  0  0  0  0  0
   -0.0660   -2.7650   -0.3000 O   0  0  0  0  0  0
   -0.9220   -3.0790    0.0290 H   0  0  0  0  0  0
    1.1270   -0.7240   -0.6670 C   0  0  0  0  0  0
    2.1520   -1.5100   -1.1260 O   0  0  0  0  0  0
    3.3340   -0.8560   -1.5680 C   0  0  0  0  0  0
    4.0390   -1.6260   -1.8960 H   0  0  0  0  0  0
    3.8060   -0.3000   -0.7510 H   0  0  0  0  0  0
    3.1290   -0.2050   -2.4240 H   0  0  0  0  0  0
    0.0770    2.8400   -0.0390 C   0  0  0  0  0  0
   -0.8260    3.3370    0.3550 H   0  0  0  0  0  0
    1.0530    3.4880   -0.3980 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 11  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
M  END
> <s_m_entry_id>
53

> <s_m_entry_name>
ConMedNP_fragmentlike.53

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   152.149

> <r_qp_dipole>
     3.648

> <r_qp_SASA>
   349.629

> <r_qp_FOSA>
   111.389

> <r_qp_FISA>
   127.041

> <r_qp_PISA>
   111.199

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   545.514

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0243890

> <r_qp_ACxDN^.5/SA>
   0.0100110

> <r_qp_glob>
   0.9234830

> <r_qp_QPpolrz>
    14.813

> <r_qp_QPlogPC16>
     5.315

> <r_qp_QPlogPoct>
     8.004

> <r_qp_QPlogPw>
     6.431

> <r_qp_QPlogPo/w>
     1.006

> <r_qp_QPlogS>
    -1.091

> <r_qp_CIQPlogS>
    -1.399

> <r_qp_QPlogHERG>
    -3.300

> <r_qp_QPPCaco>
   618.264

> <r_qp_QPlogBB>
    -0.610

> <r_qp_QPPMDCK>
   294.194

> <r_qp_QPlogKp>
    -3.181

> <r_qp_IP(eV)>
     9.082

> <r_qp_EA(eV)>
     0.508

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.613

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.792

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.359

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
7.593421

$$$$
SNG_UY_072
                    3D
 Structure written by MMmdl.
 19 19  0  0  1  0            999 V2000
    1.1950    0.6650   -0.6090 C   0  0  0  0  0  0
    2.1080    1.1510   -0.9440 H   0  0  0  0  0  0
    0.1250    1.4370   -0.1570 C   0  0  0  0  0  0
   -1.0540    0.8290    0.2770 C   0  0  0  0  0  0
   -1.8940    1.4220    0.6310 H   0  0  0  0  0  0
   -1.1660   -0.5660    0.2590 C   0  0  0  0  0  0
   -2.0980   -1.0040    0.6040 H   0  0  0  0  0  0
   -0.1030   -1.3570   -0.1910 C   0  0  0  0  0  0
   -0.1120   -2.7260   -0.2480 O   0  0  0  0  0  0
   -1.2910   -3.3940    0.1830 C   0  0  0  0  0  0
   -1.1250   -4.4690    0.0710 H   0  0  0  0  0  0
   -2.1490   -3.1220   -0.4410 H   0  0  0  0  0  0
   -1.4920   -3.1970    1.2420 H   0  0  0  0  0  0
    1.0740   -0.7250   -0.6230 C   0  0  0  0  0  0
    2.1200   -1.4920   -1.0650 O   0  0  0  0  0  0
    2.8550   -0.9150   -1.3270 H   0  0  0  0  0  0
    0.2280    2.9010   -0.1330 C   0  0  0  0  0  0
   -0.6500    3.4570    0.2340 H   0  0  0  0  0  0
    1.2410    3.4840   -0.5020 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 14  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 14  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
M  END
> <s_m_entry_id>
54

> <s_m_entry_name>
ConMedNP_fragmentlike.54

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   152.149

> <r_qp_dipole>
     3.889

> <r_qp_SASA>
   354.120

> <r_qp_FOSA>
   111.411

> <r_qp_FISA>
   131.624

> <r_qp_PISA>
   111.086

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   547.800

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0276140

> <r_qp_ACxDN^.5/SA>
   0.0098840

> <r_qp_glob>
   0.9143150

> <r_qp_QPpolrz>
    14.904

> <r_qp_QPlogPC16>
     5.276

> <r_qp_QPlogPoct>
     8.085

> <r_qp_QPlogPw>
     6.472

> <r_qp_QPlogPo/w>
     0.981

> <r_qp_QPlogS>
    -1.141

> <r_qp_CIQPlogS>
    -1.399

> <r_qp_QPlogHERG>
    -3.448

> <r_qp_QPPCaco>
   559.386

> <r_qp_QPlogBB>
    -0.667

> <r_qp_QPPMDCK>
   264.032

> <r_qp_QPlogKp>
    -3.266

> <r_qp_IP(eV)>
     9.081

> <r_qp_EA(eV)>
     0.516

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.611

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.871

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.404

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
5.286282

$$$$
BNG_UY_391
                    3D
 Structure written by MMmdl.
 34 34  0  0  1  0            999 V2000
    1.4240    0.4990   -0.1450 C   0  0  2  0  0  0
    2.5740    0.9820    0.7240 C   0  0  0  0  0  0
    2.3250    1.1650    1.7690 H   0  0  0  0  0  0
    3.8360    1.1940    0.3240 C   0  0  0  0  0  0
    4.8620    1.6660    1.2860 C   0  0  0  0  0  0
    4.5900    1.8970    2.4620 O   0  0  0  0  0  0
    6.2660    1.8240    0.7650 C   0  0  0  0  0  0
    6.6960    2.7460    1.1670 H   0  0  0  0  0  0
    6.2800    1.8970   -0.3260 H   0  0  0  0  0  0
    6.8660    0.9660    1.0780 H   0  0  0  0  0  0
    4.1510    1.0140   -0.6980 H   0  0  0  0  0  0
    1.8630    0.4940   -1.5120 O   0  0  0  0  0  0
    1.8090    1.4040   -1.8480 H   0  0  0  0  0  0
    0.2280    1.4540   -0.0980 C   0  0  0  0  0  0
    0.4880    2.9320    0.0740 C   0  0  0  0  0  0
   -0.4220    3.5270   -0.0570 H   0  0  0  0  0  0
    1.2130    3.2860   -0.6670 H   0  0  0  0  0  0
    0.8740    3.1450    1.0760 H   0  0  0  0  0  0
   -1.0370    1.0290   -0.2480 C   0  0  0  0  0  0
   -1.8880    1.7010   -0.2240 H   0  0  0  0  0  0
   -1.3550   -0.3900   -0.5040 C   0  0  0  0  0  0
   -2.5250   -0.7240   -0.6600 O   0  0  0  0  0  0
   -0.2200   -1.3780   -0.6270 C   0  0  0  0  0  0
    0.0380   -1.4490   -1.6910 H   0  0  0  0  0  0
   -0.5920   -2.3620   -0.3130 H   0  0  0  0  0  0
    1.0080   -0.9770    0.2230 C   0  0  0  0  0  0
    2.1390   -1.9860   -0.0960 C   0  0  0  0  0  0
    2.4220   -1.9580   -1.1540 H   0  0  0  0  0  0
    1.8210   -3.0110    0.1270 H   0  0  0  0  0  0
    3.0370   -1.7890    0.4980 H   0  0  0  0  0  0
    0.6560   -1.1420    1.7240 C   0  0  0  0  0  0
   -0.0980   -0.4240    2.0590 H   0  0  0  0  0  0
    1.5390   -1.0140    2.3610 H   0  0  0  0  0  0
    0.2640   -2.1450    1.9260 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 14  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 14 19  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
M  END
> <s_m_entry_id>
55

> <s_m_entry_name>
ConMedNP_fragmentlike.55

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   222.283

> <r_qp_dipole>
     4.824

> <r_qp_SASA>
   454.736

> <r_qp_FOSA>
   314.738

> <r_qp_FISA>
   120.509

> <r_qp_PISA>
    19.489

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   798.789

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0291330

> <r_qp_ACxDN^.5/SA>
   0.0104460

> <r_qp_glob>
   0.9155750

> <r_qp_QPpolrz>
    24.073

> <r_qp_QPlogPC16>
     7.133

> <r_qp_QPlogPoct>
    11.829

> <r_qp_QPlogPw>
     7.247

> <r_qp_QPlogPo/w>
     1.545

> <r_qp_QPlogS>
    -2.501

> <r_qp_CIQPlogS>
    -2.074

> <r_qp_QPlogHERG>
    -2.991

> <r_qp_QPPCaco>
   713.040

> <r_qp_QPlogBB>
    -0.576

> <r_qp_QPPMDCK>
   343.229

> <r_qp_QPlogKp>
    -3.384

> <r_qp_IP(eV)>
    10.553

> <r_qp_EA(eV)>
     0.476

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.193

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.060

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.330

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
0.28948

$$$$
BNG_UY_123
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.2810    0.5740    0.0040 C   0  0  0  0  0  0
    2.2680    1.0280    0.0100 H   0  0  0  0  0  0
    0.1160    1.3540    0.0000 C   0  0  0  0  0  0
    0.1170    2.8650    0.0040 C   0  0  0  0  0  0
    1.4760    3.5600    0.0050 C   0  0  0  0  0  0
    1.2760    4.9690    0.0070 O   0  0  0  0  0  0
    2.1560    5.3840    0.0080 H   0  0  0  0  0  0
    2.0550    3.2980   -0.8870 H   0  0  0  0  0  0
    2.0550    3.2960    0.8960 H   0  0  0  0  0  0
   -0.4460    3.2100    0.8810 H   0  0  0  0  0  0
   -0.4460    3.2140   -0.8720 H   0  0  0  0  0  0
   -1.1280    0.6960   -0.0080 C   0  0  0  0  0  0
   -2.0490    1.2770   -0.0110 H   0  0  0  0  0  0
   -1.2080   -0.6980   -0.0110 C   0  0  0  0  0  0
   -2.1840   -1.1740   -0.0170 H   0  0  0  0  0  0
   -0.0380   -1.4470   -0.0070 C   0  0  0  0  0  0
   -0.0630   -2.8100   -0.0100 O   0  0  0  0  0  0
   -0.9880   -3.1050   -0.0160 H   0  0  0  0  0  0
    1.2030   -0.8210    0.0000 C   0  0  0  0  0  0
    2.1110   -1.4180    0.0040 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 19  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 19  2  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
56

> <s_m_entry_name>
ConMedNP_fragmentlike.56

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   138.166

> <r_qp_dipole>
     0.272

> <r_qp_SASA>
   351.163

> <r_qp_FOSA>
    85.899

> <r_qp_FISA>
   110.445

> <r_qp_PISA>
   154.819

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   540.088

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.450

> <r_qp_dip^2/V>
   0.0001370

> <r_qp_ACxDN^.5/SA>
   0.0098670

> <r_qp_glob>
   0.9133410

> <r_qp_QPpolrz>
    14.370

> <r_qp_QPlogPC16>
     5.568

> <r_qp_QPlogPoct>
     8.339

> <r_qp_QPlogPw>
     6.829

> <r_qp_QPlogPo/w>
     0.959

> <r_qp_QPlogS>
    -0.957

> <r_qp_CIQPlogS>
    -1.434

> <r_qp_QPlogHERG>
    -3.673

> <r_qp_QPPCaco>
   888.277

> <r_qp_QPlogBB>
    -0.560

> <r_qp_QPPMDCK>
   435.248

> <r_qp_QPlogKp>
    -2.626

> <r_qp_IP(eV)>
     9.019

> <r_qp_EA(eV)>
    -0.234

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.581

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.334

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    45.590

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
10

> <r_qp_Jm>
24.775786

$$$$
ZTF_UY_213
                    3D
 Structure written by MMmdl.
 21 21  0  0  1  0            999 V2000
    1.1010    0.8000    0.1570 C   0  0  0  0  0  0
    2.3400    1.6340    0.3840 C   0  0  0  0  0  0
    2.4010    2.8290   -0.5700 C   0  0  0  0  0  0
    3.5990    3.6300   -0.3270 N   0  0  0  0  0  0
    3.6260    4.4060   -0.9880 H   0  0  0  0  0  0
    4.4320    3.0720   -0.5120 H   0  0  0  0  0  0
    1.5180    3.4660   -0.4360 H   0  0  0  0  0  0
    2.4010    2.4890   -1.6120 H   0  0  0  0  0  0
    3.2280    1.0010    0.2600 H   0  0  0  0  0  0
    2.3590    1.9780    1.4270 H   0  0  0  0  0  0
   -0.0800    1.0760    0.8620 C   0  0  0  0  0  0
   -0.1080    1.8860    1.5880 H   0  0  0  0  0  0
   -1.2320    0.3150    0.6440 C   0  0  0  0  0  0
   -2.1330    0.5460    1.2040 H   0  0  0  0  0  0
   -1.2020   -0.7200   -0.2850 C   0  0  0  0  0  0
   -2.3010   -1.4900   -0.5300 O   0  0  0  0  0  0
   -3.0260   -1.1990    0.0480 H   0  0  0  0  0  0
   -0.0420   -1.0020   -0.9980 C   0  0  0  0  0  0
   -0.0330   -1.8120   -1.7230 H   0  0  0  0  0  0
    1.1080   -0.2430   -0.7800 C   0  0  0  0  0  0
    2.0100   -0.4710   -1.3430 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 11  2  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
M  END
> <s_m_entry_id>
57

> <s_m_entry_name>
ConMedNP_fragmentlike.57

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   137.181

> <r_qp_dipole>
     1.186

> <r_qp_SASA>
   356.155

> <r_qp_FOSA>
    83.173

> <r_qp_FISA>
   118.570

> <r_qp_PISA>
   154.412

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   550.027

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     1.750

> <r_qp_dip^2/V>
   0.0025560

> <r_qp_ACxDN^.5/SA>
   0.0085110

> <r_qp_glob>
   0.9115550

> <r_qp_QPpolrz>
    14.764

> <r_qp_QPlogPC16>
     5.940

> <r_qp_QPlogPoct>
     9.622

> <r_qp_QPlogPw>
     7.668

> <r_qp_QPlogPo/w>
     0.342

> <r_qp_QPlogS>
     0.175

> <r_qp_CIQPlogS>
    -0.410

> <r_qp_QPlogHERG>
    -4.426

> <r_qp_QPPCaco>
   185.526

> <r_qp_QPlogBB>
    -0.230

> <r_qp_QPPMDCK>
    88.606

> <r_qp_QPlogKp>
    -4.839

> <r_qp_IP(eV)>
     9.082

> <r_qp_EA(eV)>
    -0.241

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.609

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    69.550

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.762

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
10

> <r_qp_Jm>
2.969572

$$$$
UB_MBA_49
                    3D
 Structure written by MMmdl.
 37 38  0  0  1  0            999 V2000
    1.0010    0.7500   -0.2970 C   0  0  2  0  0  0
    0.9940    1.1350   -1.3160 H   0  0  0  0  0  0
   -0.3940    1.2140    0.1500 C   0  0  0  0  0  0
   -0.6670    2.0530   -0.4900 H   0  0  0  0  0  0
   -0.4900    1.5080    1.1950 H   0  0  0  0  0  0
   -1.2760    0.0000   -0.1500 C   0  0  0  0  0  0
   -1.5850    0.0000   -1.1950 H   0  0  0  0  0  0
   -2.1580    0.0000    0.4900 H   0  0  0  0  0  0
   -0.3940   -1.2140    0.1500 C   0  0  2  0  0  0
   -0.4900   -1.5080    1.1950 H   0  0  0  0  0  0
    1.0630   -0.7500   -0.0030 C   0  0  1  0  0  0
    1.4670   -1.1350    0.9330 H   0  0  0  0  0  0
    2.2730   -1.5000   -0.5640 C   0  0  2  0  0  0
    2.0540   -1.7540   -1.6020 H   0  0  0  0  0  0
    2.4410   -2.7660    0.2380 C   0  0  0  0  0  0
    1.1460   -3.5380    0.2380 C   0  0  0  0  0  0
    1.2680   -4.4550    0.8190 H   0  0  0  0  0  0
    0.8730   -3.7910   -0.7900 H   0  0  0  0  0  0
    0.3570   -2.9260    0.6840 H   0  0  0  0  0  0
    2.7140   -2.5120    1.2660 H   0  0  0  0  0  0
    3.5290   -3.6100   -0.3770 C   0  0  0  0  0  0
    4.4680   -3.0500   -0.3770 H   0  0  0  0  0  0
    3.2570   -3.8630   -1.4040 H   0  0  0  0  0  0
    3.6520   -4.5270    0.2050 H   0  0  0  0  0  0
    3.6060   -0.7500   -0.5380 C   0  0  0  0  0  0
    4.2590   -1.2070   -1.2810 H   0  0  0  0  0  0
    4.0390   -0.8770    0.4540 H   0  0  0  0  0  0
    3.5440    0.7500   -0.8320 C   0  0  0  0  0  0
    3.5410    0.8770   -1.9140 H   0  0  0  0  0  0
    4.4410    1.2070   -0.4150 H   0  0  0  0  0  0
    2.3340    1.5000   -0.2700 C   0  0  1  0  0  0
    2.1760    2.6900   -1.0250 O   0  0  0  0  0  0
    1.4070    3.1650   -0.6670 H   0  0  0  0  0  0
    2.5520    1.7540    0.7670 H   0  0  0  0  0  0
   -0.7340   -2.2610   -0.6480 C   0  0  0  0  0  0
   -0.2440   -2.2840   -1.6350 H   0  0  0  0  0  0
   -1.5320   -3.1190   -0.2950 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 11  1  0  0  0
  1 31  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 35  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 25  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
M  END
> <s_m_entry_id>
58

> <s_m_entry_name>
ConMedNP_fragmentlike.58

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   210.316

> <r_qp_dipole>
     2.826

> <r_qp_SASA>
   405.565

> <r_qp_FOSA>
   316.461

> <r_qp_FISA>
    89.104

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   721.531

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0110690

> <r_qp_ACxDN^.5/SA>
   0.0091230

> <r_qp_glob>
   0.9592720

> <r_qp_QPpolrz>
    20.795

> <r_qp_QPlogPC16>
     6.402

> <r_qp_QPlogPoct>
     9.757

> <r_qp_QPlogPw>
     5.748

> <r_qp_QPlogPo/w>
     1.689

> <r_qp_QPlogS>
    -1.987

> <r_qp_CIQPlogS>
    -2.005

> <r_qp_QPlogHERG>
    -2.191

> <r_qp_QPPCaco>
  1415.560

> <r_qp_QPlogBB>
    -0.263

> <r_qp_QPPMDCK>
   720.254

> <r_qp_QPlogKp>
    -2.874

> <r_qp_IP(eV)>
    10.206

> <r_qp_EA(eV)>
    -0.653

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.194

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.228

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.737

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
2.896977

$$$$
KN_UB_014
                    3D
 Structure written by MMmdl.
 19 19  0  0  1  0            999 V2000
    1.2030    0.7130    0.0190 C   0  0  0  0  0  0
    2.4540    1.4740    0.1070 C   0  0  0  0  0  0
    2.7250    2.0430   -0.7810 H   0  0  0  0  0  0
    3.2290    1.5160    1.1960 C   0  0  0  0  0  0
    2.9910    0.9900    2.1130 H   0  0  0  0  0  0
    0.1540    1.2250   -0.7590 C   0  0  0  0  0  0
    0.2580    2.1830   -1.2640 H   0  0  0  0  0  0
   -1.0450    0.5190   -0.8920 C   0  0  0  0  0  0
   -1.8530    0.9300   -1.4930 H   0  0  0  0  0  0
   -1.2040   -0.7100   -0.2580 C   0  0  0  0  0  0
   -2.1360   -1.2600   -0.3620 H   0  0  0  0  0  0
   -0.1640   -1.2380    0.5050 C   0  0  0  0  0  0
   -0.2840   -2.2030    0.9920 H   0  0  0  0  0  0
    1.0350   -0.5340    0.6380 C   0  0  0  0  0  0
    1.8360   -0.9800    1.2220 H   0  0  0  0  0  0
    4.4540    2.3160    1.1850 C   0  0  0  0  0  0
    4.8900    2.9940    0.2690 O   0  0  0  0  0  0
    5.0820    2.2090    2.3710 O   0  0  0  0  0  0
    5.8850    2.7640    2.2870 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
M  END
> <s_m_entry_id>
59

> <s_m_entry_name>
ConMedNP_fragmentlike.59

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   148.161

> <r_qp_dipole>
     2.599

> <r_qp_SASA>
   365.616

> <r_qp_FOSA>
    28.495

> <r_qp_FISA>
   114.010

> <r_qp_PISA>
   223.111

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   564.471

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0119710

> <r_qp_ACxDN^.5/SA>
   0.0054700

> <r_qp_glob>
   0.9034430

> <r_qp_QPpolrz>
    16.641

> <r_qp_QPlogPC16>
     6.016

> <r_qp_QPlogPoct>
     7.742

> <r_qp_QPlogPw>
     5.665

> <r_qp_QPlogPo/w>
     1.901

> <r_qp_QPlogS>
    -1.629

> <r_qp_CIQPlogS>
    -1.776

> <r_qp_QPlogHERG>
    -2.351

> <r_qp_QPPCaco>
   208.135

> <r_qp_QPlogBB>
    -0.549

> <r_qp_QPPMDCK>
   115.345

> <r_qp_QPlogKp>
    -2.547

> <r_qp_IP(eV)>
     9.590

> <r_qp_EA(eV)>
     0.691

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.514

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.570

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.328

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
7.392421

$$$$
EDO_UY_074
                    3D
 Structure written by MMmdl.
 19 19  0  0  1  0            999 V2000
    1.1600    0.5150    0.0230 C   0  0  0  0  0  0
    0.1090    1.1670    0.6870 C   0  0  0  0  0  0
    0.2820    2.1140    1.1950 H   0  0  0  0  0  0
   -1.1740    0.6110    0.7170 C   0  0  0  0  0  0
   -1.9650    1.1340    1.2440 H   0  0  0  0  0  0
   -1.4100   -0.5970    0.0700 C   0  0  0  0  0  0
   -2.6450   -1.1760    0.0720 O   0  0  0  0  0  0
   -3.2530   -0.6070    0.5720 H   0  0  0  0  0  0
   -0.3870   -1.2510   -0.6060 C   0  0  0  0  0  0
   -0.5860   -2.1900   -1.1160 H   0  0  0  0  0  0
    0.8950   -0.6940   -0.6350 C   0  0  0  0  0  0
    1.6730   -1.2120   -1.1890 H   0  0  0  0  0  0
    2.4800    1.1560   -0.0040 C   0  0  0  0  0  0
    2.4770    2.2440   -0.0220 H   0  0  0  0  0  0
    3.6380    0.4880    0.0220 C   0  0  0  0  0  0
    3.7030   -0.5920    0.0680 H   0  0  0  0  0  0
    4.9150    1.2250    0.0100 C   0  0  0  0  0  0
    5.8110    0.5830    0.0350 H   0  0  0  0  0  0
    5.0010    2.4460   -0.0230 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
M  END
> <s_m_entry_id>
60

> <s_m_entry_name>
ConMedNP_fragmentlike.60

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   148.161

> <r_qp_dipole>
     2.805

> <r_qp_SASA>
   369.564

> <r_qp_FOSA>
    53.884

> <r_qp_FISA>
   134.027

> <r_qp_PISA>
   181.652

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   572.062

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0137580

> <r_qp_ACxDN^.5/SA>
   0.0074410

> <r_qp_glob>
   0.9017880

> <r_qp_QPpolrz>
    15.906

> <r_qp_QPlogPC16>
     5.931

> <r_qp_QPlogPoct>
     7.910

> <r_qp_QPlogPw>
     6.047

> <r_qp_QPlogPo/w>
     1.717

> <r_qp_QPlogS>
    -1.658

> <r_qp_CIQPlogS>
    -1.553

> <r_qp_QPlogHERG>
    -3.987

> <r_qp_QPPCaco>
   530.784

> <r_qp_QPlogBB>
    -0.776

> <r_qp_QPPMDCK>
   249.470

> <r_qp_QPlogKp>
    -2.966

> <r_qp_IP(eV)>
     9.163

> <r_qp_EA(eV)>
     0.617

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.489

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.771

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.477

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
5.41374

$$$$
BNG_UY_217
                    3D
 Structure written by MMmdl.
 21 21  0  0  1  0            999 V2000
    0.9500    0.6130   -0.7640 C   0  0  0  0  0  0
    1.6800    1.1110   -1.3990 H   0  0  0  0  0  0
    0.1280    1.3550    0.0970 C   0  0  0  0  0  0
   -0.8020    0.6880    0.9020 C   0  0  0  0  0  0
   -1.4580    1.2220    1.5830 H   0  0  0  0  0  0
   -0.9110   -0.7060    0.8460 C   0  0  0  0  0  0
   -1.6390   -1.2060    1.4780 H   0  0  0  0  0  0
   -0.0880   -1.4270   -0.0140 C   0  0  0  0  0  0
   -0.1610   -2.7860   -0.0980 O   0  0  0  0  0  0
   -0.8460   -3.1040    0.5140 H   0  0  0  0  0  0
    0.8410   -0.7780   -0.8190 C   0  0  0  0  0  0
    1.4780   -1.3500   -1.4860 H   0  0  0  0  0  0
    0.2830    2.8360    0.1190 C   0  0  0  0  0  0
   -0.6000    3.6480    1.0500 C   0  0  0  0  0  0
   -0.3180    5.1390    0.9570 C   0  0  0  0  0  0
   -0.9690    5.6930    1.6400 H   0  0  0  0  0  0
   -0.4920    5.5100   -0.0580 H   0  0  0  0  0  0
    0.7220    5.3600    1.2220 H   0  0  0  0  0  0
   -0.4220    3.3210    2.0800 H   0  0  0  0  0  0
   -1.6480    3.4720    0.7870 H   0  0  0  0  0  0
    1.1180    3.3580   -0.6160 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 11  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 21  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
M  END
> <s_m_entry_id>
61

> <s_m_entry_name>
ConMedNP_fragmentlike.61

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   150.177

> <r_qp_dipole>
     4.964

> <r_qp_SASA>
   373.367

> <r_qp_FOSA>
   127.091

> <r_qp_FISA>
    94.320

> <r_qp_PISA>
   151.955

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   582.130

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0423280

> <r_qp_ACxDN^.5/SA>
   0.0073650

> <r_qp_glob>
   0.9030450

> <r_qp_QPpolrz>
    16.668

> <r_qp_QPlogPC16>
     5.564

> <r_qp_QPlogPoct>
     8.359

> <r_qp_QPlogPw>
     5.804

> <r_qp_QPlogPo/w>
     1.517

> <r_qp_QPlogS>
    -1.565

> <r_qp_CIQPlogS>
    -1.590

> <r_qp_QPlogHERG>
    -3.826

> <r_qp_QPPCaco>
  1263.167

> <r_qp_QPlogBB>
    -0.388

> <r_qp_QPPMDCK>
   636.821

> <r_qp_QPlogKp>
    -2.435

> <r_qp_IP(eV)>
     9.487

> <r_qp_EA(eV)>
     0.377

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.420

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.341

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.868

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
11.047273

$$$$
BNG_UY_533
                    3D
 Structure written by MMmdl.
 20 21  0  0  1  0            999 V2000
    1.2660    0.6620    0.0170 C   0  0  0  0  0  0
    2.5230    1.3860   -0.2630 C   0  0  0  0  0  0
    0.1580    1.3930    0.4870 C   0  0  0  0  0  0
    0.2380    2.4690    0.6380 H   0  0  0  0  0  0
   -1.0590    0.7670    0.7710 C   0  0  0  0  0  0
   -1.8950    1.3600    1.1330 H   0  0  0  0  0  0
   -1.1860   -0.6050    0.5880 C   0  0  0  0  0  0
   -2.6820   -1.3800    0.9360 Cl  0  0  0  0  0  0
   -0.1080   -1.3540    0.1240 C   0  0  0  0  0  0
   -0.2030   -2.4270   -0.0200 H   0  0  0  0  0  0
    1.1100   -0.7240   -0.1590 C   0  0  0  0  0  0
    1.9260   -1.3480   -0.5180 H   0  0  0  0  0  0
    3.9270    0.5960   -0.8830 S   0  0  0  0  0  0
    4.7730    2.0810   -0.8810 C   0  0  0  0  0  0
    5.8010    2.1490   -1.2110 H   0  0  0  0  0  0
    3.9540    3.0890   -0.4160 C   0  0  0  0  0  0
    2.6760    2.6840   -0.0680 N   0  0  0  0  0  0
    4.3470    4.4780   -0.2820 C   0  0  0  0  0  0
    3.5610    5.1460    0.1070 H   0  0  0  0  0  0
    5.4590    4.9070   -0.5710 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 11  1  0  0  0
  2 13  1  0  0  0
  2 17  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
M  END
> <s_m_entry_id>
62

> <s_m_entry_name>
ConMedNP_fragmentlike.62

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   223.676

> <r_qp_dipole>
     2.377

> <r_qp_SASA>
   427.011

> <r_qp_FOSA>
    20.831

> <r_qp_FISA>
    89.428

> <r_qp_PISA>
   203.826

> <r_qp_WPSA>
   112.926

> <r_qp_volume>
   685.296

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0082440

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8803290

> <r_qp_QPpolrz>
    22.576

> <r_qp_QPlogPC16>
     7.371

> <r_qp_QPlogPoct>
     9.555

> <r_qp_QPlogPw>
     6.008

> <r_qp_QPlogPo/w>
     1.614

> <r_qp_QPlogS>
    -2.806

> <r_qp_CIQPlogS>
    -2.859

> <r_qp_QPlogHERG>
    -4.440

> <r_qp_QPPCaco>
  1405.562

> <r_qp_QPlogBB>
     0.011

> <r_qp_QPPMDCK>
  2970.064

> <r_qp_QPlogKp>
    -2.354

> <r_qp_IP(eV)>
     9.400

> <r_qp_EA(eV)>
     1.429

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.371

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.734

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.838

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
11

> <i_qp_#in34>
0

> <i_qp_#in56>
11

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
1.549108

$$$$
BNG_UY_532
                    3D
 Structure written by MMmdl.
 23 24  0  0  1  0            999 V2000
    1.2630    0.6630    0.0190 C   0  0  0  0  0  0
    2.5210    1.3900   -0.2610 C   0  0  0  0  0  0
    0.1540    1.3890    0.4870 C   0  0  0  0  0  0
    0.2280    2.4650    0.6380 H   0  0  0  0  0  0
   -1.0610    0.7580    0.7690 C   0  0  0  0  0  0
   -1.9030    1.3430    1.1300 H   0  0  0  0  0  0
   -1.1930   -0.6160    0.5880 C   0  0  0  0  0  0
   -2.1440   -1.0940    0.8120 H   0  0  0  0  0  0
   -0.1100   -1.3690    0.1250 C   0  0  0  0  0  0
   -0.2330   -2.8520   -0.0760 C   0  0  0  0  0  0
   -1.2340   -3.2120    0.1850 H   0  0  0  0  0  0
    0.4880   -3.3780    0.5570 H   0  0  0  0  0  0
   -0.0480   -3.1060   -1.1240 H   0  0  0  0  0  0
    1.1080   -0.7240   -0.1560 C   0  0  0  0  0  0
    1.9330   -1.3360   -0.5140 H   0  0  0  0  0  0
    3.9260    0.5980   -0.8780 S   0  0  0  0  0  0
    4.7740    2.0820   -0.8810 C   0  0  0  0  0  0
    5.8020    2.1480   -1.2100 H   0  0  0  0  0  0
    3.9580    3.0930   -0.4190 C   0  0  0  0  0  0
    2.6760    2.6900   -0.0690 N   0  0  0  0  0  0
    4.3560    4.4820   -0.2900 C   0  0  0  0  0  0
    3.5720    5.1540    0.0980 H   0  0  0  0  0  0
    5.4700    4.9080   -0.5800 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 14  1  0  0  0
  2 16  1  0  0  0
  2 20  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 14  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
M  END
> <s_m_entry_id>
63

> <s_m_entry_name>
ConMedNP_fragmentlike.63

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   203.258

> <r_qp_dipole>
     4.781

> <r_qp_SASA>
   435.272

> <r_qp_FOSA>
   108.957

> <r_qp_FISA>
    89.658

> <r_qp_PISA>
   195.239

> <r_qp_WPSA>
    41.418

> <r_qp_volume>
   701.552

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0325810

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8772250

> <r_qp_QPpolrz>
    23.145

> <r_qp_QPlogPC16>
     6.955

> <r_qp_QPlogPoct>
     9.714

> <r_qp_QPlogPw>
     5.946

> <r_qp_QPlogPo/w>
     1.608

> <r_qp_QPlogS>
    -2.651

> <r_qp_CIQPlogS>
    -2.425

> <r_qp_QPlogHERG>
    -4.450

> <r_qp_QPPCaco>
  1398.535

> <r_qp_QPlogBB>
    -0.172

> <r_qp_QPPMDCK>
  1198.660

> <r_qp_QPlogKp>
    -2.388

> <r_qp_IP(eV)>
     9.434

> <r_qp_EA(eV)>
     1.280

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.324

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.664

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.942

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
11

> <i_qp_#in34>
0

> <i_qp_#in56>
11

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
1.858597

$$$$
BNG_UY_531
                    3D
 Structure written by MMmdl.
 23 24  0  0  1  0            999 V2000
    1.2610    0.6550    0.0180 C   0  0  0  0  0  0
    2.5180    1.3830   -0.2620 C   0  0  0  0  0  0
    0.1500    1.3790    0.4860 C   0  0  0  0  0  0
    0.2230    2.4550    0.6370 H   0  0  0  0  0  0
   -1.0670    0.7470    0.7680 C   0  0  0  0  0  0
   -1.9010    1.3440    1.1290 H   0  0  0  0  0  0
   -1.2060   -0.6310    0.5900 C   0  0  0  0  0  0
   -2.5020   -1.3260    0.8870 C   0  0  0  0  0  0
   -3.2630   -0.6220    1.2400 H   0  0  0  0  0  0
   -2.3550   -2.0800    1.6670 H   0  0  0  0  0  0
   -2.8860   -1.8110   -0.0160 H   0  0  0  0  0  0
   -0.1090   -1.3640    0.1260 C   0  0  0  0  0  0
   -0.1930   -2.4390   -0.0210 H   0  0  0  0  0  0
    1.1080   -0.7290   -0.1570 C   0  0  0  0  0  0
    1.9250   -1.3510   -0.5140 H   0  0  0  0  0  0
    3.9230    0.5900   -0.8790 S   0  0  0  0  0  0
    4.7710    2.0740   -0.8810 C   0  0  0  0  0  0
    5.7990    2.1400   -1.2100 H   0  0  0  0  0  0
    3.9540    3.0850   -0.4190 C   0  0  0  0  0  0
    2.6730    2.6820   -0.0700 N   0  0  0  0  0  0
    4.3530    4.4740   -0.2900 C   0  0  0  0  0  0
    3.5690    5.1460    0.0970 H   0  0  0  0  0  0
    5.4670    4.8990   -0.5800 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 14  1  0  0  0
  2 16  1  0  0  0
  2 20  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
M  END
> <s_m_entry_id>
64

> <s_m_entry_name>
ConMedNP_fragmentlike.64

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   203.258

> <r_qp_dipole>
     4.946

> <r_qp_SASA>
   435.441

> <r_qp_FOSA>
   109.215

> <r_qp_FISA>
    89.672

> <r_qp_PISA>
   195.128

> <r_qp_WPSA>
    41.427

> <r_qp_volume>
   701.726

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0348640

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8770300

> <r_qp_QPpolrz>
    23.150

> <r_qp_QPlogPC16>
     6.955

> <r_qp_QPlogPoct>
     9.747

> <r_qp_QPlogPw>
     5.946

> <r_qp_QPlogPo/w>
     1.610

> <r_qp_QPlogS>
    -2.654

> <r_qp_CIQPlogS>
    -2.425

> <r_qp_QPlogHERG>
    -4.452

> <r_qp_QPPCaco>
  1398.121

> <r_qp_QPlogBB>
    -0.172

> <r_qp_QPPMDCK>
  1198.401

> <r_qp_QPlogKp>
    -2.389

> <r_qp_IP(eV)>
     9.337

> <r_qp_EA(eV)>
     1.272

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.324

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.669

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.942

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
11

> <i_qp_#in34>
0

> <i_qp_#in56>
11

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
1.842085

$$$$
BNG_UY_530
                    3D
 Structure written by MMmdl.
 20 21  0  0  1  0            999 V2000
    1.2530    0.6480    0.0220 C   0  0  0  0  0  0
    2.5100    1.3760   -0.2550 C   0  0  0  0  0  0
    0.1410    1.3730    0.4900 C   0  0  0  0  0  0
    0.2140    2.4490    0.6410 H   0  0  0  0  0  0
   -1.0740    0.7400    0.7690 C   0  0  0  0  0  0
   -1.9180    1.3240    1.1290 H   0  0  0  0  0  0
   -1.2030   -0.6330    0.5870 C   0  0  0  0  0  0
   -2.1460   -1.1280    0.8040 H   0  0  0  0  0  0
   -0.1160   -1.3710    0.1260 C   0  0  0  0  0  0
   -0.2120   -2.4450   -0.0170 H   0  0  0  0  0  0
    1.1000   -0.7380   -0.1540 C   0  0  0  0  0  0
    1.9180   -1.3590   -0.5100 H   0  0  0  0  0  0
    3.9160    0.5850   -0.8720 S   0  0  0  0  0  0
    4.7640    2.0680   -0.8720 C   0  0  0  0  0  0
    5.7920    2.1350   -1.2010 H   0  0  0  0  0  0
    3.9460    3.0780   -0.4100 C   0  0  0  0  0  0
    2.6650    2.6750   -0.0620 N   0  0  0  0  0  0
    4.3440    4.4670   -0.2790 C   0  0  0  0  0  0
    3.5600    5.1390    0.1080 H   0  0  0  0  0  0
    5.4580    4.8940   -0.5680 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 11  1  0  0  0
  2 13  1  0  0  0
  2 17  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
M  END
> <s_m_entry_id>
65

> <s_m_entry_name>
ConMedNP_fragmentlike.65

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   189.231

> <r_qp_dipole>
     4.422

> <r_qp_SASA>
   403.264

> <r_qp_FOSA>
    20.857

> <r_qp_FISA>
    89.642

> <r_qp_PISA>
   251.359

> <r_qp_WPSA>
    41.405

> <r_qp_volume>
   641.742

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0304750

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8922410

> <r_qp_QPpolrz>
    21.287

> <r_qp_QPlogPC16>
     6.839

> <r_qp_QPlogPoct>
     9.155

> <r_qp_QPlogPw>
     6.250

> <r_qp_QPlogPo/w>
     1.150

> <r_qp_QPlogS>
    -1.978

> <r_qp_CIQPlogS>
    -2.127

> <r_qp_QPlogHERG>
    -4.474

> <r_qp_QPPCaco>
  1399.022

> <r_qp_QPlogBB>
    -0.146

> <r_qp_QPPMDCK>
  1198.914

> <r_qp_QPlogKp>
    -2.190

> <r_qp_IP(eV)>
     9.504

> <r_qp_EA(eV)>
     1.305

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.498

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.986

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.936

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
11

> <i_qp_#in34>
0

> <i_qp_#in56>
11

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
11.033666

$$$$
BNG_UY_185
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.2130    0.7390    0.0000 C   0  0  0  0  0  0
    2.1310    1.3170    0.0000 H   0  0  0  0  0  0
    0.0000    1.4320    0.0000 C   0  0  0  0  0  0
    0.0000    2.5200    0.0010 H   0  0  0  0  0  0
   -1.2140    0.7390    0.0000 C   0  0  0  0  0  0
   -2.1320    1.3170    0.0010 H   0  0  0  0  0  0
   -1.2190   -0.6550   -0.0010 C   0  0  0  0  0  0
   -2.3280   -1.4560   -0.0020 O   0  0  0  0  0  0
   -3.5920   -0.8060   -0.0020 C   0  0  0  0  0  0
   -4.3660   -1.5790   -0.0040 H   0  0  0  0  0  0
   -3.7250   -0.2010   -0.9050 H   0  0  0  0  0  0
   -3.7270   -0.2020    0.9020 H   0  0  0  0  0  0
    0.0000   -1.3420   -0.0020 C   0  0  0  0  0  0
    0.0000   -2.4290   -0.0020 H   0  0  0  0  0  0
    1.2180   -0.6550   -0.0010 C   0  0  0  0  0  0
    2.3280   -1.4560   -0.0020 O   0  0  0  0  0  0
    3.5920   -0.8060   -0.0010 C   0  0  0  0  0  0
    4.3660   -1.5800   -0.0020 H   0  0  0  0  0  0
    3.7250   -0.2020    0.9030 H   0  0  0  0  0  0
    3.7260   -0.2010   -0.9040 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 15  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
M  END
> <s_m_entry_id>
66

> <s_m_entry_name>
ConMedNP_fragmentlike.66

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   138.166

> <r_qp_dipole>
     2.374

> <r_qp_SASA>
   336.729

> <r_qp_FOSA>
   185.391

> <r_qp_FISA>
     0.000

> <r_qp_PISA>
   151.338

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   528.187

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     1.500

> <r_qp_dip^2/V>
   0.0106680

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9384460

> <r_qp_QPpolrz>
    15.145

> <r_qp_QPlogPC16>
     4.447

> <r_qp_QPlogPoct>
     4.893

> <r_qp_QPlogPw>
     2.595

> <r_qp_QPlogPo/w>
     1.942

> <r_qp_QPlogS>
    -1.700

> <r_qp_CIQPlogS>
    -2.026

> <r_qp_QPlogHERG>
    -3.250

> <r_qp_QPPCaco>
  9906.038

> <r_qp_QPlogBB>
    -0.123

> <r_qp_QPPMDCK>
  5899.293

> <r_qp_QPlogKp>
    -0.794

> <r_qp_IP(eV)>
     9.043

> <r_qp_EA(eV)>
    -0.375

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.335

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    16.460

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
10

> <r_qp_Jm>
209.043238

$$$$
OTH_xx_010_1
                    3D
 Structure written by MMmdl.
 15 14  0  0  1  0            999 V2000
    0.1110   -0.0690    0.0950 C   0  0  0  0  0  0
    1.8840    0.0430   -0.2390 S   0  0  0  0  0  0
    2.5000   -0.3810    1.4190 C   0  0  0  0  0  0
    4.2890   -0.3940    1.5660 S   0  0  0  0  0  0
    4.8160   -1.4840    0.7680 O   0  0  0  0  0  0
    4.7820    0.9610    1.4070 O   0  0  0  0  0  0
    4.5260   -0.8360    3.2700 C   0  0  0  0  0  0
    5.5990   -0.8720    3.4670 H   0  0  0  0  0  0
    4.0800   -1.8160    3.4460 H   0  0  0  0  0  0
    4.0560   -0.0780    3.9000 H   0  0  0  0  0  0
    2.1530   -1.3820    1.6900 H   0  0  0  0  0  0
    2.1280    0.3510    2.1420 H   0  0  0  0  0  0
   -0.1770    0.6490    0.8680 H   0  0  0  0  0  0
   -0.1530   -1.0800    0.4150 H   0  0  0  0  0  0
   -0.4440    0.1620   -0.8180 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
M  END
> <s_m_entry_id>
67

> <s_m_entry_name>
ConMedNP_fragmentlike.67

> <i_qp_#stars>
5

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   140.215

> <r_qp_dipole>
     6.472

> <r_qp_SASA>
   329.125

> <r_qp_FOSA>
   204.702

> <r_qp_FISA>
    83.643

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
    40.780

> <r_qp_volume>
   492.583

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0850250

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9164820

> <r_qp_QPpolrz>
    12.275

> <r_qp_QPlogPC16>
     3.624

> <r_qp_QPlogPoct>
     6.860

> <r_qp_QPlogPw>
     5.086

> <r_qp_QPlogPo/w>
    -0.097

> <r_qp_QPlogS>
     0.124

> <r_qp_CIQPlogS>
     0.037

> <r_qp_QPlogHERG>
    -2.883

> <r_qp_QPPCaco>
  1594.832

> <r_qp_QPlogBB>
    -0.121

> <r_qp_QPPMDCK>
  1370.418

> <r_qp_QPlogKp>
    -2.869

> <r_qp_IP(eV)>
     9.237

> <r_qp_EA(eV)>
     0.544

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -1.241

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.698

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    39.615

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
0

> <i_qp_#in34>
0

> <i_qp_#in56>
0

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
7

> <r_qp_Jm>
212.666968

$$$$
JFA_UY_070
                    3D
 Structure written by MMmdl.
 18 18  0  0  1  0            999 V2000
    1.1650    0.5960   -0.3260 C   0  0  0  0  0  0
    2.1040    1.0980   -0.5410 H   0  0  0  0  0  0
    0.0040    1.3060   -0.0130 C   0  0  0  0  0  0
   -1.1780    0.6060    0.2550 C   0  0  0  0  0  0
   -2.0970    1.1330    0.5010 H   0  0  0  0  0  0
   -1.2010   -0.7940    0.2100 C   0  0  0  0  0  0
   -2.1400   -1.2950    0.4250 H   0  0  0  0  0  0
   -0.0420   -1.5040   -0.1020 C   0  0  0  0  0  0
    0.0730   -2.8650   -0.1800 O   0  0  0  0  0  0
   -1.0980   -3.6270    0.0840 C   0  0  0  0  0  0
   -0.8380   -4.6850   -0.0190 H   0  0  0  0  0  0
   -1.8860   -3.4060   -0.6450 H   0  0  0  0  0  0
   -1.4510   -3.4690    1.1080 H   0  0  0  0  0  0
    1.1360   -0.8020   -0.3690 C   0  0  0  0  0  0
    2.0440   -1.3490   -0.6140 H   0  0  0  0  0  0
   -0.0560    2.7820    0.0550 C   0  0  0  0  0  0
   -1.0470    3.1940    0.3150 H   0  0  0  0  0  0
    1.2090    3.8470   -0.2210 S   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 14  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 14  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
M  END
> <s_m_entry_id>
68

> <s_m_entry_name>
ConMedNP_fragmentlike.68

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   152.211

> <r_qp_dipole>
     6.068

> <r_qp_SASA>
   355.618

> <r_qp_FOSA>
   110.415

> <r_qp_FISA>
    25.166

> <r_qp_PISA>
   146.097

> <r_qp_WPSA>
    73.941

> <r_qp_volume>
   556.179

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0662020

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9197230

> <r_qp_QPpolrz>
    16.215

> <r_qp_QPlogPC16>
     5.213

> <r_qp_QPlogPoct>
     6.884

> <r_qp_QPlogPw>
     3.541

> <r_qp_QPlogPo/w>
     2.013

> <r_qp_QPlogS>
    -1.700

> <r_qp_CIQPlogS>
    -1.621

> <r_qp_QPlogHERG>
    -3.528

> <r_qp_QPPCaco>
  5718.085

> <r_qp_QPlogBB>
     0.426

> <r_qp_QPPMDCK>
  8277.448

> <r_qp_QPlogKp>
    -1.277

> <r_qp_IP(eV)>
     8.910

> <r_qp_EA(eV)>
     1.847

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.454

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    25.397

> <i_qp_#NandO>
1

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
10

> <r_qp_Jm>
135.217587

$$$$
RDC_0191
                    3D
 Structure written by MMmdl.
 27 28  0  0  1  0            999 V2000
    1.6480    0.5510    0.2510 C   0  0  0  0  0  0
    0.3980    1.0730   -0.1240 C   0  0  0  0  0  0
    0.1100    2.4020    0.0800 O   0  0  0  0  0  0
   -0.2900    2.6050    0.9290 H   0  0  0  0  0  0
   -1.7180    0.8920   -1.1600 O   0  0  0  0  0  0
   -2.3470    0.3310   -1.6190 H   0  0  0  0  0  0
   -0.5490    0.2740   -0.7970 C   0  0  0  0  0  0
   -0.2480   -1.0650   -1.0520 C   0  0  0  0  0  0
   -0.9450   -1.7260   -1.5560 H   0  0  0  0  0  0
    0.9850   -1.5920   -0.6640 C   0  0  0  0  0  0
    1.2030   -2.6380   -0.8770 H   0  0  0  0  0  0
    1.9330   -0.7860   -0.0210 C   0  0  0  0  0  0
    3.2270   -1.3850    0.3490 C   0  0  0  0  0  0
    4.2440   -0.5290    1.0000 C   0  0  0  0  0  0
    5.5490   -1.1910    1.3300 C   0  0  0  0  0  0
    5.3880   -2.0280    2.0180 H   0  0  0  0  0  0
    6.2600   -0.5080    1.8070 H   0  0  0  0  0  0
    6.0230   -1.5740    0.4210 H   0  0  0  0  0  0
    3.9650    0.7480    1.2590 C   0  0  0  0  0  0
    4.8810    1.5850    1.8730 O   0  0  0  0  0  0
    4.2100    2.8300    1.9810 C   0  0  0  0  0  0
    4.8700    3.5580    2.4610 H   0  0  0  0  0  0
    3.3060    2.7060    2.5820 H   0  0  0  0  0  0
    3.9390    3.1860    0.9840 H   0  0  0  0  0  0
    2.6640    1.3700    0.9250 C   0  0  0  0  0  0
    2.5160    2.5430    1.2470 O   0  0  0  0  0  0
    3.4490   -2.5670    0.1150 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 27  2  0  0  0
 14 15  1  0  0  0
 14 19  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  2  0  0  0
M  END
> <s_m_entry_id>
69

> <s_m_entry_name>
ConMedNP_fragmentlike.69

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   234.208

> <r_qp_dipole>
     4.394

> <r_qp_SASA>
   416.688

> <r_qp_FOSA>
   159.186

> <r_qp_FISA>
   148.837

> <r_qp_PISA>
   108.666

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   694.143

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0278150

> <r_qp_ACxDN^.5/SA>
   0.0125990

> <r_qp_glob>
   0.9098850

> <r_qp_QPpolrz>
    20.737

> <r_qp_QPlogPC16>
     6.881

> <r_qp_QPlogPoct>
    11.161

> <r_qp_QPlogPw>
     8.447

> <r_qp_QPlogPo/w>
     0.556

> <r_qp_QPlogS>
    -1.734

> <r_qp_CIQPlogS>
    -2.555

> <r_qp_QPlogHERG>
    -3.508

> <r_qp_QPPCaco>
   384.132

> <r_qp_QPlogBB>
    -0.816

> <r_qp_QPPMDCK>
   175.883

> <r_qp_QPlogKp>
    -3.592

> <r_qp_IP(eV)>
     9.530

> <r_qp_EA(eV)>
     1.592

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.537

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.461

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.562

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
1.106347

$$$$
RDC_0189_1
                    3D
 Structure written by MMmdl.
 27 28  0  0  1  0            999 V2000
    1.2690    0.4630    0.2940 C   0  0  0  0  0  0
   -0.0320    0.8560   -0.0550 C   0  0  0  0  0  0
   -0.5650    2.0290    0.4300 O   0  0  0  0  0  0
   -2.0700    0.5260   -1.1880 O   0  0  0  0  0  0
   -2.8860   -0.2600   -2.0470 C   0  0  0  0  0  0
   -3.8430    0.2570   -2.1630 H   0  0  0  0  0  0
   -3.0890   -1.2420   -1.6090 H   0  0  0  0  0  0
   -2.4360   -0.3540   -3.0410 H   0  0  0  0  0  0
    0.1100    2.4610    1.0050 H   0  0  0  0  0  0
   -0.8140    0.0600   -0.9040 C   0  0  0  0  0  0
   -0.2720   -1.1320   -1.3960 C   0  0  0  0  0  0
   -0.8330   -1.7860   -2.0570 H   0  0  0  0  0  0
    1.0270   -1.5210   -1.0460 C   0  0  0  0  0  0
    1.4280   -2.4530   -1.4410 H   0  0  0  0  0  0
    1.7990   -0.7210   -0.1980 C   0  0  0  0  0  0
    3.1630   -1.1400    0.1630 C   0  0  0  0  0  0
    3.9570   -0.2680    1.0660 C   0  0  0  0  0  0
    5.3380   -0.7540    1.3940 C   0  0  0  0  0  0
    5.2910   -1.7300    1.8900 H   0  0  0  0  0  0
    5.8780   -0.0740    2.0610 H   0  0  0  0  0  0
    5.9340   -0.8570    0.4810 H   0  0  0  0  0  0
    3.4350    0.8690    1.5330 C   0  0  0  0  0  0
    4.1400    1.7090    2.3750 O   0  0  0  0  0  0
    3.5380    2.4590    2.5650 H   0  0  0  0  0  0
    2.0710    1.3020    1.1800 C   0  0  0  0  0  0
    1.6170    2.3540    1.6240 O   0  0  0  0  0  0
    3.6210   -2.1880   -0.2770 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 27  2  0  0  0
 17 18  1  0  0  0
 17 22  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 25 26  2  0  0  0
M  END
> <s_m_entry_id>
70

> <s_m_entry_name>
ConMedNP_fragmentlike.70

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   234.208

> <r_qp_dipole>
     2.288

> <r_qp_SASA>
   431.090

> <r_qp_FOSA>
   172.437

> <r_qp_FISA>
   165.951

> <r_qp_PISA>
    92.701

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   717.550

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0072950

> <r_qp_ACxDN^.5/SA>
   0.0121780

> <r_qp_glob>
   0.8991500

> <r_qp_QPpolrz>
    21.521

> <r_qp_QPlogPC16>
     7.039

> <r_qp_QPlogPoct>
    11.193

> <r_qp_QPlogPw>
     8.490

> <r_qp_QPlogPo/w>
     0.553

> <r_qp_QPlogS>
    -1.965

> <r_qp_CIQPlogS>
    -2.555

> <r_qp_QPlogHERG>
    -3.606

> <r_qp_QPPCaco>
   264.355

> <r_qp_QPlogBB>
    -0.986

> <r_qp_QPPMDCK>
   117.437

> <r_qp_QPlogKp>
    -3.963

> <r_qp_IP(eV)>
     9.248

> <r_qp_EA(eV)>
     1.835

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.487

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.533

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.963

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.276318

$$$$
BNG_UY_283
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.1340    0.5460    0.7910 C   0  0  0  0  0  0
    2.1650    0.9710    1.5840 O   0  0  0  0  0  0
    1.9060    1.7870    2.0400 H   0  0  0  0  0  0
   -0.0570    1.2710    0.7380 C   0  0  0  0  0  0
   -0.1760    2.1780    1.3250 H   0  0  0  0  0  0
   -1.1080    0.8270   -0.0780 C   0  0  0  0  0  0
   -0.9510   -0.3430   -0.8340 C   0  0  0  0  0  0
   -1.7500   -0.7090   -1.4750 H   0  0  0  0  0  0
    0.2450   -1.0650   -0.7770 C   0  0  0  0  0  0
    0.3440   -1.9690   -1.3720 H   0  0  0  0  0  0
    1.2840   -0.6180    0.0360 C   0  0  0  0  0  0
    2.4590   -1.3150    0.1010 O   0  0  0  0  0  0
    2.4030   -2.0920   -0.4770 H   0  0  0  0  0  0
   -2.3480    1.6220   -0.1040 C   0  0  0  0  0  0
   -2.4990    2.6450    0.5500 O   0  0  0  0  0  0
   -3.2640    1.0660   -0.9370 O   0  0  0  0  0  0
   -4.4990    1.7800   -1.0180 C   0  0  0  0  0  0
   -5.1550    1.2450   -1.7100 H   0  0  0  0  0  0
   -4.3320    2.7890   -1.4070 H   0  0  0  0  0  0
   -4.9840    1.8170   -0.0380 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
M  END
> <s_m_entry_id>
71

> <s_m_entry_name>
ConMedNP_fragmentlike.71

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   168.149

> <r_qp_dipole>
     3.387

> <r_qp_SASA>
   373.278

> <r_qp_FOSA>
    96.977

> <r_qp_FISA>
   152.689

> <r_qp_PISA>
   123.611

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   578.300

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0198340

> <r_qp_ACxDN^.5/SA>
   0.0132600

> <r_qp_glob>
   0.8992940

> <r_qp_QPpolrz>
    16.244

> <r_qp_QPlogPC16>
     5.925

> <r_qp_QPlogPoct>
     9.997

> <r_qp_QPlogPw>
     8.212

> <r_qp_QPlogPo/w>
     0.889

> <r_qp_QPlogS>
    -1.407

> <r_qp_CIQPlogS>
    -1.690

> <r_qp_QPlogHERG>
    -3.751

> <r_qp_QPPCaco>
   353.139

> <r_qp_QPlogBB>
    -0.876

> <r_qp_QPPMDCK>
   160.595

> <r_qp_QPlogKp>
    -3.610

> <r_qp_IP(eV)>
     9.147

> <r_qp_EA(eV)>
     0.475

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.561

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.754

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.298

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
1.328919

$$$$
PTA_UDS_219_1
                    3D
 Structure written by MMmdl.
 34 35  0  0  1  0            999 V2000
    1.1240    0.6710    0.3690 C   0  0  0  0  0  0
   -0.1040    1.3390    0.4200 C   0  0  0  0  0  0
   -0.1440    2.4260    0.4360 H   0  0  0  0  0  0
   -1.2930    0.6170    0.4590 C   0  0  0  0  0  0
   -1.2830   -0.7790    0.4590 C   0  0  0  0  0  0
   -2.5460   -1.5900    0.5120 C   0  0  0  0  0  0
   -2.3380   -2.6660    0.5200 H   0  0  0  0  0  0
   -3.1670   -1.3810   -0.3640 H   0  0  0  0  0  0
   -3.1070   -1.3570    1.4230 H   0  0  0  0  0  0
   -0.0400   -1.4370    0.4060 C   0  0  0  0  0  0
    1.1770   -0.7300    0.3400 C   0  0  0  0  0  0
   -2.4440    1.3530    0.5060 O   0  0  0  0  0  0
   -3.2120    0.7620    0.5030 H   0  0  0  0  0  0
   -0.0400   -2.5260    0.4120 H   0  0  0  0  0  0
    2.5130   -1.4570    0.3030 C   0  0  1  0  0  0
    2.4460   -2.7880   -0.4440 C   0  0  0  0  0  0
    2.5070   -4.0500    0.3770 C   0  0  0  0  0  0
    2.3190   -4.9150   -0.2660 H   0  0  0  0  0  0
    1.7460   -4.0250    1.1600 H   0  0  0  0  0  0
    3.5000   -4.1440    0.8230 H   0  0  0  0  0  0
    2.3830   -2.8210   -1.6760 O   0  0  0  0  0  0
    2.7950   -1.6650    1.3450 H   0  0  0  0  0  0
    3.6210   -0.5860   -0.3480 C   0  0  1  0  0  0
    3.3510   -0.3600   -1.7400 O   0  0  0  0  0  0
    3.0680   -1.2160   -2.1340 H   0  0  0  0  0  0
    3.6930    0.7800    0.3340 C   0  0  0  0  0  0
    4.0510    0.6900    1.3660 H   0  0  0  0  0  0
    4.3800    1.4320   -0.2200 H   0  0  0  0  0  0
    2.3600    1.4840    0.3760 C   0  0  0  0  0  0
    2.2940    2.7060    0.4880 O   0  0  0  0  0  0
    5.0020   -1.2550   -0.2590 C   0  0  0  0  0  0
    5.7750   -0.6030   -0.6830 H   0  0  0  0  0  0
    5.2730   -1.4810    0.7780 H   0  0  0  0  0  0
    5.0410   -2.1820   -0.8400 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 21  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 31  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
M  END
> <s_m_entry_id>
72

> <s_m_entry_name>
ConMedNP_fragmentlike.72

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   248.278

> <r_qp_dipole>
     8.777

> <r_qp_SASA>
   472.888

> <r_qp_FOSA>
   268.376

> <r_qp_FISA>
   148.325

> <r_qp_PISA>
    56.187

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   811.049

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0949930

> <r_qp_ACxDN^.5/SA>
   0.0095160

> <r_qp_glob>
   0.8894150

> <r_qp_QPpolrz>
    24.914

> <r_qp_QPlogPC16>
     7.524

> <r_qp_QPlogPoct>
    13.026

> <r_qp_QPlogPw>
     7.484

> <r_qp_QPlogPo/w>
     1.556

> <r_qp_QPlogS>
    -2.883

> <r_qp_CIQPlogS>
    -2.902

> <r_qp_QPlogHERG>
    -3.589

> <r_qp_QPPCaco>
   388.452

> <r_qp_QPlogBB>
    -0.867

> <r_qp_QPPMDCK>
   178.021

> <r_qp_QPlogKp>
    -3.767

> <r_qp_IP(eV)>
     9.305

> <r_qp_EA(eV)>
     0.568

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.131

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.403

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.754

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.055504

$$$$
BNG_UY_150
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.2340    0.6750   -0.4050 C   0  0  0  0  0  0
    0.0210    1.3000   -0.0750 C   0  0  0  0  0  0
   -0.1080    2.3730   -0.1850 H   0  0  0  0  0  0
   -1.0370    0.5070    0.4110 C   0  0  0  0  0  0
   -0.8420   -0.8630    0.5410 C   0  0  0  0  0  0
    0.3400   -1.5220    0.2240 C   0  0  0  0  0  0
    0.4500   -2.5920    0.3410 H   0  0  0  0  0  0
    1.3670   -0.7060   -0.2510 C   0  0  0  0  0  0
   -2.3690    0.7500    0.8430 C   0  0  0  0  0  0
   -2.8780    1.7020    0.8830 H   0  0  0  0  0  0
   -2.8950   -0.4720    1.2160 C   0  0  0  0  0  0
   -4.2170   -0.9270    1.7500 C   0  0  0  0  0  0
   -4.8800    0.1260    2.6340 C   0  0  0  0  0  0
   -5.8010   -0.2650    3.0820 H   0  0  0  0  0  0
   -5.1290    1.0340    2.0740 H   0  0  0  0  0  0
   -4.2270    0.4090    3.4690 H   0  0  0  0  0  0
   -3.9660   -2.0740    2.5700 O   0  0  0  0  0  0
   -3.2250   -2.5520    2.1510 H   0  0  0  0  0  0
   -5.1450   -1.3490    0.6130 C   0  0  0  0  0  0
   -4.6960   -2.1510    0.0140 H   0  0  0  0  0  0
   -5.3730   -0.5130   -0.0570 H   0  0  0  0  0  0
   -6.0870   -1.7470    1.0060 H   0  0  0  0  0  0
   -1.9660   -1.4580    1.0210 O   0  0  0  0  0  0
    2.5800   -1.3520   -0.5740 O   0  0  0  0  0  0
    3.6750   -0.6350   -1.0510 C   0  0  0  0  0  0
    3.5060    0.8180   -1.2080 C   0  0  0  0  0  0
    2.3660    1.4380   -0.9070 C   0  0  0  0  0  0
    4.7350   -1.1790   -1.3320 O   0  0  0  0  0  0
    4.3660    1.3610   -1.5830 H   0  0  0  0  0  0
    2.2640    2.5110   -1.0300 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 28  2  0  0  0
 26 27  2  0  0  0
 26 29  1  0  0  0
 27 30  1  0  0  0
M  END
> <s_m_entry_id>
73

> <s_m_entry_name>
ConMedNP_fragmentlike.73

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   244.246

> <r_qp_dipole>
     6.890

> <r_qp_SASA>
   459.919

> <r_qp_FOSA>
   145.149

> <r_qp_FISA>
   110.478

> <r_qp_PISA>
   204.291

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   779.444

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0609070

> <r_qp_ACxDN^.5/SA>
   0.0081540

> <r_qp_glob>
   0.8905830

> <r_qp_QPpolrz>
    25.706

> <r_qp_QPlogPC16>
     7.995

> <r_qp_QPlogPoct>
    12.513

> <r_qp_QPlogPw>
     7.684

> <r_qp_QPlogPo/w>
     2.090

> <r_qp_QPlogS>
    -3.057

> <r_qp_CIQPlogS>
    -3.470

> <r_qp_QPlogHERG>
    -4.277

> <r_qp_QPPCaco>
   887.642

> <r_qp_QPlogBB>
    -0.486

> <r_qp_QPPMDCK>
   434.912

> <r_qp_QPlogKp>
    -2.644

> <r_qp_IP(eV)>
     9.254

> <r_qp_EA(eV)>
     1.132

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.038

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.953

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.950

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.486301

$$$$
LBS_UY_221
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    1.4590    0.6540    0.4440 C   0  0  0  0  0  0
    0.2520    1.3090    0.7090 C   0  0  0  0  0  0
    0.2490    2.2970    1.1640 H   0  0  0  0  0  0
   -0.9580    0.6910    0.3880 C   0  0  0  0  0  0
   -1.8900    1.2070    0.5980 H   0  0  0  0  0  0
   -0.9440   -0.5740   -0.1950 C   0  0  0  0  0  0
   -2.1010   -1.2160   -0.5260 O   0  0  0  0  0  0
   -2.8520   -0.6500   -0.2810 H   0  0  0  0  0  0
    0.2560   -1.2280   -0.4600 C   0  0  0  0  0  0
    0.2460   -2.2140   -0.9160 H   0  0  0  0  0  0
    1.4640   -0.6090   -0.1380 C   0  0  0  0  0  0
    2.6060   -1.3080   -0.4270 O   0  0  0  0  0  0
    3.8160   -0.7380   -0.1080 C   0  0  0  0  0  0
    3.9630    0.5240    0.4750 C   0  0  0  0  0  0
    2.7410    1.2860    0.7680 C   0  0  0  0  0  0
    2.7540    2.4120    1.2520 O   0  0  0  0  0  0
    4.9400   -1.5150   -0.4040 C   0  0  0  0  0  0
    4.8190   -2.4960   -0.8580 H   0  0  0  0  0  0
    6.2160   -1.0420   -0.1100 C   0  0  0  0  0  0
    7.0880   -1.6520   -0.3300 H   0  0  0  0  0  0
    6.3710    0.2130    0.4740 C   0  0  0  0  0  0
    7.3650    0.5780    0.7190 H   0  0  0  0  0  0
    5.2490    1.0020    0.7500 C   0  0  0  0  0  0
    5.4660    2.2070    1.3640 O   0  0  0  0  0  0
    5.6880    3.2280    0.3910 C   0  0  0  0  0  0
    5.7260    4.1880    0.9150 H   0  0  0  0  0  0
    4.8760    3.2750   -0.3440 H   0  0  0  0  0  0
    6.6470    3.0790   -0.1160 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
M  END
> <s_m_entry_id>
74

> <s_m_entry_name>
ConMedNP_fragmentlike.74

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   242.231

> <r_qp_dipole>
     2.529

> <r_qp_SASA>
   438.049

> <r_qp_FOSA>
    81.094

> <r_qp_FISA>
    86.678

> <r_qp_PISA>
   270.276

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   737.448

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0086750

> <r_qp_ACxDN^.5/SA>
   0.0091310

> <r_qp_glob>
   0.9011500

> <r_qp_QPpolrz>
    24.656

> <r_qp_QPlogPC16>
     7.949

> <r_qp_QPlogPoct>
    11.570

> <r_qp_QPlogPw>
     8.165

> <r_qp_QPlogPo/w>
     1.980

> <r_qp_QPlogS>
    -2.609

> <r_qp_CIQPlogS>
    -3.400

> <r_qp_QPlogHERG>
    -4.420

> <r_qp_QPPCaco>
  1492.564

> <r_qp_QPlogBB>
    -0.269

> <r_qp_QPPMDCK>
   762.695

> <r_qp_QPlogKp>
    -1.973

> <r_qp_IP(eV)>
     9.277

> <r_qp_EA(eV)>
     0.745

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.185

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.346

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.572

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
6.338419

$$$$
PTA_UDS_197
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    1.2340    0.7460   -0.1110 C   0  0  0  0  0  0
   -0.0030    1.3880   -0.2100 C   0  0  0  0  0  0
   -0.0540    2.4650   -0.3570 H   0  0  0  0  0  0
   -1.1850    0.6450   -0.1220 C   0  0  0  0  0  0
   -2.1280    1.1770   -0.2040 H   0  0  0  0  0  0
   -1.1300   -0.7380    0.0660 C   0  0  0  0  0  0
   -2.2050   -1.5780    0.1690 O   0  0  0  0  0  0
   -3.4950   -0.9870    0.0750 C   0  0  0  0  0  0
   -4.2360   -1.7860    0.1750 H   0  0  0  0  0  0
   -3.6440   -0.5170   -0.9030 H   0  0  0  0  0  0
   -3.6630   -0.2730    0.8880 H   0  0  0  0  0  0
    0.1150   -1.3670    0.1640 C   0  0  0  0  0  0
    0.1610   -2.4440    0.3110 H   0  0  0  0  0  0
    1.2960   -0.6270    0.0760 C   0  0  0  0  0  0
    2.4680   -1.3260    0.1830 O   0  0  0  0  0  0
    3.6510   -0.6310    0.1010 C   0  0  0  0  0  0
    3.7440    0.7510   -0.0860 C   0  0  0  0  0  0
    2.4860    1.5070   -0.2010 C   0  0  0  0  0  0
    2.4370    2.7200   -0.3650 O   0  0  0  0  0  0
    4.8070   -1.4080    0.2180 C   0  0  0  0  0  0
    4.7300   -2.4830    0.3630 H   0  0  0  0  0  0
    6.0620   -0.8090    0.1490 C   0  0  0  0  0  0
    6.9600   -1.4160    0.2400 H   0  0  0  0  0  0
    6.1650    0.5690   -0.0370 C   0  0  0  0  0  0
    7.1530    1.0180   -0.0880 H   0  0  0  0  0  0
    5.0090    1.3470   -0.1540 C   0  0  0  0  0  0
    5.1420    2.6950   -0.3360 O   0  0  0  0  0  0
    6.0810    2.9370   -0.3590 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
75

> <s_m_entry_name>
ConMedNP_fragmentlike.75

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   242.231

> <r_qp_dipole>
     2.068

> <r_qp_SASA>
   445.727

> <r_qp_FOSA>
    92.554

> <r_qp_FISA>
    84.129

> <r_qp_PISA>
   269.044

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   743.189

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0057530

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8902160

> <r_qp_QPpolrz>
    24.874

> <r_qp_QPlogPC16>
     7.671

> <r_qp_QPlogPoct>
     9.573

> <r_qp_QPlogPw>
     5.708

> <r_qp_QPlogPo/w>
     2.415

> <r_qp_QPlogS>
    -2.767

> <r_qp_CIQPlogS>
    -3.665

> <r_qp_QPlogHERG>
    -4.591

> <r_qp_QPPCaco>
  1577.987

> <r_qp_QPlogBB>
    -0.265

> <r_qp_QPPMDCK>
   809.984

> <r_qp_QPlogKp>
    -1.930

> <r_qp_IP(eV)>
     9.135

> <r_qp_EA(eV)>
     0.588

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.112

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.030

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
4.860471

$$$$
PTA_UDS_114
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    0.8000    0.9720   -0.2190 C   0  0  0  0  0  0
    0.0270    1.1200   -1.3720 C   0  0  0  0  0  0
    0.4080    1.6790   -2.2240 H   0  0  0  0  0  0
   -1.2460    0.5450   -1.4330 C   0  0  0  0  0  0
   -1.8220    0.6780   -2.3440 H   0  0  0  0  0  0
   -1.7440   -0.1750   -0.3440 C   0  0  0  0  0  0
   -2.9670   -0.7850   -0.2740 O   0  0  0  0  0  0
   -3.8080   -0.6750   -1.4160 C   0  0  0  0  0  0
   -4.7370   -1.2120   -1.1990 H   0  0  0  0  0  0
   -3.3490   -1.1460   -2.2910 H   0  0  0  0  0  0
   -4.0660    0.3690   -1.6180 H   0  0  0  0  0  0
   -0.9580   -0.3140    0.8050 C   0  0  0  0  0  0
   -1.3420   -0.8740    1.6550 H   0  0  0  0  0  0
    0.3140    0.2590    0.8700 C   0  0  0  0  0  0
    1.0140    0.0720    2.0350 O   0  0  0  0  0  0
    2.1340    1.5630   -0.1280 C   0  0  0  0  0  0
    2.8710    1.3560    1.1200 C   0  0  0  0  0  0
    2.6140    2.2030   -1.0570 O   0  0  0  0  0  0
    2.2700    0.6200    2.1380 C   0  0  0  0  0  0
    2.9690    0.4190    3.3330 C   0  0  0  0  0  0
    2.3810   -0.3040    4.3350 O   0  0  0  0  0  0
    2.9880   -0.3530    5.0920 H   0  0  0  0  0  0
    4.2500    0.9470    3.5060 C   0  0  0  0  0  0
    4.8000    0.7970    4.4310 H   0  0  0  0  0  0
    4.8410    1.6830    2.4780 C   0  0  0  0  0  0
    5.8380    2.0970    2.6080 H   0  0  0  0  0  0
    4.1530    1.8900    1.2820 C   0  0  0  0  0  0
    4.6180    2.4640    0.4840 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 19  2  0  0  0
 17 27  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 23  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
76

> <s_m_entry_name>
ConMedNP_fragmentlike.76

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   242.231

> <r_qp_dipole>
     1.629

> <r_qp_SASA>
   451.154

> <r_qp_FOSA>
    92.657

> <r_qp_FISA>
    98.090

> <r_qp_PISA>
   260.408

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   749.872

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0035390

> <r_qp_ACxDN^.5/SA>
   0.0088660

> <r_qp_glob>
   0.8847720

> <r_qp_QPpolrz>
    25.059

> <r_qp_QPlogPC16>
     7.964

> <r_qp_QPlogPoct>
    11.644

> <r_qp_QPlogPw>
     8.207

> <r_qp_QPlogPo/w>
     1.959

> <r_qp_QPlogS>
    -2.831

> <r_qp_CIQPlogS>
    -3.400

> <r_qp_QPlogHERG>
    -4.638

> <r_qp_QPPCaco>
  1163.356

> <r_qp_QPlogBB>
    -0.392

> <r_qp_QPPMDCK>
   582.609

> <r_qp_QPlogKp>
    -2.218

> <r_qp_IP(eV)>
     9.005

> <r_qp_EA(eV)>
     0.733

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.160

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.285

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.380

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
2.162976

$$$$
PTA_UDS_190_1
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    1.2530    0.7230   -0.0880 C   0  0  0  0  0  0
    0.0160    1.3670   -0.1800 C   0  0  0  0  0  0
   -0.0380    2.4430   -0.3280 H   0  0  0  0  0  0
   -1.1590    0.6220   -0.0810 C   0  0  0  0  0  0
   -2.1240    1.1180   -0.1520 H   0  0  0  0  0  0
   -1.0980   -0.7600    0.1080 C   0  0  0  0  0  0
   -2.0230   -1.3240    0.1830 H   0  0  0  0  0  0
    0.1440   -1.3920    0.1980 C   0  0  0  0  0  0
    0.2150   -2.7460    0.3840 O   0  0  0  0  0  0
   -0.6840   -3.1110    0.4310 H   0  0  0  0  0  0
    1.3280   -0.6560    0.1000 C   0  0  0  0  0  0
    2.5160   -1.3420    0.1980 O   0  0  0  0  0  0
    3.6880   -0.6340    0.1040 C   0  0  0  0  0  0
    3.7490    0.7410   -0.0840 C   0  0  0  0  0  0
    2.4960    1.4890   -0.1900 C   0  0  0  0  0  0
    2.4890    2.7030   -0.3560 O   0  0  0  0  0  0
    4.8710   -1.3680    0.2070 C   0  0  0  0  0  0
    4.8280   -2.4450    0.3540 H   0  0  0  0  0  0
    6.1140   -0.7310    0.1240 C   0  0  0  0  0  0
    7.1910   -1.5660    0.2400 O   0  0  0  0  0  0
    8.4810   -0.9710    0.1630 C   0  0  0  0  0  0
    9.2230   -1.7670    0.2740 H   0  0  0  0  0  0
    8.6350   -0.2560    0.9780 H   0  0  0  0  0  0
    8.6400   -0.5000   -0.8120 H   0  0  0  0  0  0
    6.1650    0.6530   -0.0660 C   0  0  0  0  0  0
    7.1070    1.1880   -0.1360 H   0  0  0  0  0  0
    4.9810    1.3910   -0.1700 C   0  0  0  0  0  0
    5.0280    2.4680   -0.3170 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
77

> <s_m_entry_name>
ConMedNP_fragmentlike.77

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   242.231

> <r_qp_dipole>
     1.622

> <r_qp_SASA>
   447.137

> <r_qp_FOSA>
    92.624

> <r_qp_FISA>
    96.543

> <r_qp_PISA>
   257.970

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   747.300

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0035190

> <r_qp_ACxDN^.5/SA>
   0.0089460

> <r_qp_glob>
   0.8906800

> <r_qp_QPpolrz>
    24.932

> <r_qp_QPlogPC16>
     7.953

> <r_qp_QPlogPoct>
    11.602

> <r_qp_QPlogPw>
     8.170

> <r_qp_QPlogPo/w>
     1.953

> <r_qp_QPlogS>
    -2.763

> <r_qp_CIQPlogS>
    -3.400

> <r_qp_QPlogHERG>
    -4.531

> <r_qp_QPPCaco>
  1203.320

> <r_qp_QPlogBB>
    -0.368

> <r_qp_QPPMDCK>
   604.272

> <r_qp_QPlogKp>
    -2.198

> <r_qp_IP(eV)>
     9.007

> <r_qp_EA(eV)>
     0.734

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.164

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.516

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.375

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
2.649395

$$$$
PTA_UDS_115
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    0.7930    0.9520   -0.2140 C   0  0  0  0  0  0
   -0.0060    1.0760   -1.3540 C   0  0  0  0  0  0
    0.3500    1.6300   -2.2200 H   0  0  0  0  0  0
   -1.2700    0.4840   -1.3800 C   0  0  0  0  0  0
   -1.8850    0.5850   -2.2690 H   0  0  0  0  0  0
   -1.7170   -0.2230   -0.2650 C   0  0  0  0  0  0
   -2.9440   -0.8170   -0.2460 O   0  0  0  0  0  0
   -3.3880   -0.6520   -1.0950 H   0  0  0  0  0  0
   -0.9210   -0.3480    0.8710 C   0  0  0  0  0  0
   -1.2860   -0.9030    1.7300 H   0  0  0  0  0  0
    0.3420    0.2440    0.8960 C   0  0  0  0  0  0
    1.0710    0.0820    2.0470 O   0  0  0  0  0  0
    2.1210    1.5610   -0.1590 C   0  0  0  0  0  0
    2.8890    1.3800    1.0740 C   0  0  0  0  0  0
    2.5710    2.1960   -1.1060 O   0  0  0  0  0  0
    2.3250    0.6480    2.1200 C   0  0  0  0  0  0
    3.0460    0.4630    3.3120 C   0  0  0  0  0  0
    2.4180   -0.2700    4.2870 O   0  0  0  0  0  0
    3.1180   -0.4760    5.5070 C   0  0  0  0  0  0
    2.4770   -1.0730    6.1630 H   0  0  0  0  0  0
    3.3190    0.4740    6.0130 H   0  0  0  0  0  0
    4.0420   -1.0410    5.3410 H   0  0  0  0  0  0
    4.3240    1.0200    3.4300 C   0  0  0  0  0  0
    4.9180    0.9040    4.3310 H   0  0  0  0  0  0
    4.8790    1.7520    2.3760 C   0  0  0  0  0  0
    5.8740    2.1810    2.4790 H   0  0  0  0  0  0
    4.1630    1.9340    1.1960 C   0  0  0  0  0  0
    4.6010    2.5050    0.3800 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 16  2  0  0  0
 14 27  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 23  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
78

> <s_m_entry_name>
ConMedNP_fragmentlike.78

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   242.231

> <r_qp_dipole>
     1.828

> <r_qp_SASA>
   449.927

> <r_qp_FOSA>
    92.916

> <r_qp_FISA>
    99.705

> <r_qp_PISA>
   257.306

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   750.226

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0044530

> <r_qp_ACxDN^.5/SA>
   0.0088900

> <r_qp_glob>
   0.8874650

> <r_qp_QPpolrz>
    25.043

> <r_qp_QPlogPC16>
     7.977

> <r_qp_QPlogPoct>
    11.660

> <r_qp_QPlogPw>
     8.194

> <r_qp_QPlogPo/w>
     1.947

> <r_qp_QPlogS>
    -2.810

> <r_qp_CIQPlogS>
    -3.400

> <r_qp_QPlogHERG>
    -4.580

> <r_qp_QPPCaco>
  1123.057

> <r_qp_QPlogBB>
    -0.401

> <r_qp_QPPMDCK>
   560.826

> <r_qp_QPlogKp>
    -2.259

> <r_qp_IP(eV)>
     8.982

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.158

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.944

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.448

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
2.066423

$$$$
PTA_UDS_199
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    1.2570    0.7470   -0.1150 C   0  0  0  0  0  0
    0.0490    1.4370   -0.2170 C   0  0  0  0  0  0
    0.0350    2.5150   -0.3620 H   0  0  0  0  0  0
   -1.1500    0.7350   -0.1330 C   0  0  0  0  0  0
   -2.0960    1.2660   -0.2120 H   0  0  0  0  0  0
   -1.1420   -0.6510    0.0540 C   0  0  0  0  0  0
   -2.1000   -1.1570    0.1140 H   0  0  0  0  0  0
    0.0680   -1.3470    0.1570 C   0  0  0  0  0  0
    0.1790   -2.7020    0.3400 O   0  0  0  0  0  0
   -1.0250   -3.4530    0.4300 C   0  0  0  0  0  0
   -0.7530   -4.5030    0.5740 H   0  0  0  0  0  0
   -1.6050   -3.3840   -0.4960 H   0  0  0  0  0  0
   -1.6200   -3.1430    1.2960 H   0  0  0  0  0  0
    2.4440   -1.3610    0.1780 O   0  0  0  0  0  0
    1.2770   -0.6350    0.0710 C   0  0  0  0  0  0
    3.6410   -0.6960    0.0980 C   0  0  0  0  0  0
    3.7530    0.6790   -0.0860 C   0  0  0  0  0  0
    2.5280    1.4690   -0.2010 C   0  0  0  0  0  0
    2.5660    2.6830   -0.3630 O   0  0  0  0  0  0
    4.7940   -1.4730    0.2110 C   0  0  0  0  0  0
    4.7210   -2.5470    0.3540 H   0  0  0  0  0  0
    6.0440   -0.8640    0.1390 C   0  0  0  0  0  0
    7.1440   -1.6630    0.2550 O   0  0  0  0  0  0
    7.9420   -1.1120    0.1870 H   0  0  0  0  0  0
    6.1620    0.5120   -0.0440 C   0  0  0  0  0  0
    7.1340    0.9930   -0.1020 H   0  0  0  0  0  0
    5.0080    1.2900   -0.1580 C   0  0  0  0  0  0
    5.0920    2.3640   -0.3010 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 15  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 27  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
79

> <s_m_entry_name>
ConMedNP_fragmentlike.79

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   242.231

> <r_qp_dipole>
     1.828

> <r_qp_SASA>
   452.415

> <r_qp_FOSA>
    92.907

> <r_qp_FISA>
    99.723

> <r_qp_PISA>
   259.785

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   748.259

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0044660

> <r_qp_ACxDN^.5/SA>
   0.0088410

> <r_qp_glob>
   0.8810400

> <r_qp_QPpolrz>
    24.988

> <r_qp_QPlogPC16>
     7.929

> <r_qp_QPlogPoct>
    11.629

> <r_qp_QPlogPw>
     8.217

> <r_qp_QPlogPo/w>
     1.935

> <r_qp_QPlogS>
    -2.853

> <r_qp_CIQPlogS>
    -3.400

> <r_qp_QPlogHERG>
    -4.696

> <r_qp_QPPCaco>
  1122.602

> <r_qp_QPlogBB>
    -0.414

> <r_qp_QPPMDCK>
   560.581

> <r_qp_QPlogKp>
    -2.250

> <r_qp_IP(eV)>
     8.984

> <r_qp_EA(eV)>
     0.710

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.166

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.869

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.435

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
1.911357

$$$$
JW_UY_122
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.3020    0.5500    0.3570 C   0  0  0  0  0  0
    0.0800    1.0870    0.7600 C   0  0  0  0  0  0
    0.0160    2.1040    1.1380 H   0  0  0  0  0  0
   -1.0750    0.3090    0.6610 C   0  0  0  0  0  0
   -2.0330    0.7200    0.9690 H   0  0  0  0  0  0
   -1.0040   -0.9920    0.1550 C   0  0  0  0  0  0
   -1.9090   -1.5900    0.0730 H   0  0  0  0  0  0
    0.2230   -1.5270   -0.2430 C   0  0  0  0  0  0
    0.2730   -2.5410   -0.6310 H   0  0  0  0  0  0
    1.3820   -0.7620   -0.1270 C   0  0  0  0  0  0
    2.5580   -1.3570   -0.5230 O   0  0  0  0  0  0
    3.6940   -0.7440    0.1030 C   0  0  2  0  0  0
    3.6090   -0.8980    1.1900 H   0  0  0  0  0  0
    3.7380    0.7440   -0.2690 C   0  0  1  0  0  0
    3.5890    0.8830   -1.3500 H   0  0  0  0  0  0
    2.5260    1.3660    0.3900 C   0  0  0  0  0  0
    2.5460    2.5060    0.8540 O   0  0  0  0  0  0
    4.9560   -1.4290   -0.3420 C   0  0  0  0  0  0
    4.9220   -2.4820   -0.6010 H   0  0  0  0  0  0
    6.1150   -0.7500   -0.3750 C   0  0  0  0  0  0
    7.0370   -1.2410   -0.6730 H   0  0  0  0  0  0
    6.1980    0.6490    0.0310 C   0  0  0  0  0  0
    7.4940    1.0240    0.2800 O   0  0  0  0  0  0
    7.7520    2.3630    0.6760 C   0  0  0  0  0  0
    8.8320    2.4630    0.8220 H   0  0  0  0  0  0
    7.2700    2.5940    1.6310 H   0  0  0  0  0  0
    7.4620    3.0700   -0.1080 H   0  0  0  0  0  0
    5.0620    1.3860    0.1000 C   0  0  0  0  0  0
    5.0340    2.7180    0.4790 O   0  0  0  0  0  0
    4.0970    2.9650    0.6760 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 18  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 28  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 28  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
80

> <s_m_entry_name>
ConMedNP_fragmentlike.80

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   244.246

> <r_qp_dipole>
     4.764

> <r_qp_SASA>
   427.040

> <r_qp_FOSA>
   105.760

> <r_qp_FISA>
    57.886

> <r_qp_PISA>
   263.394

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   735.088

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0308710

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9224070

> <r_qp_QPpolrz>
    24.495

> <r_qp_QPlogPC16>
     7.618

> <r_qp_QPlogPoct>
     9.855

> <r_qp_QPlogPw>
     5.692

> <r_qp_QPlogPo/w>
     2.416

> <r_qp_QPlogS>
    -2.282

> <r_qp_CIQPlogS>
    -3.462

> <r_qp_QPlogHERG>
    -4.044

> <r_qp_QPPCaco>
  2798.757

> <r_qp_QPlogBB>
    -0.011

> <r_qp_QPPMDCK>
  1504.757

> <r_qp_QPlogKp>
    -1.466

> <r_qp_IP(eV)>
     8.422

> <r_qp_EA(eV)>
     0.992

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.202

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.326

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
43.556171

$$$$
AN_UY_130
                    3D
 Structure written by MMmdl.
 22 23  0  0  1  0            999 V2000
    1.2380    0.6710   -0.0970 C   0  0  0  0  0  0
    0.0040    1.3190   -0.0270 C   0  0  0  0  0  0
   -0.0550    2.3820   -0.2500 H   0  0  0  0  0  0
   -1.1510    0.6040    0.3290 C   0  0  0  0  0  0
   -2.3380    1.2820    0.3850 O   0  0  0  0  0  0
   -2.1950    2.2150    0.1560 H   0  0  0  0  0  0
   -1.0840   -0.7670    0.6180 C   0  0  0  0  0  0
   -2.0960   -1.6150    0.9780 O   0  0  0  0  0  0
   -3.4100   -1.0930    1.0920 C   0  0  0  0  0  0
   -4.0670   -1.9180    1.3860 H   0  0  0  0  0  0
   -3.7750   -0.7200    0.1300 H   0  0  0  0  0  0
   -3.4720   -0.3360    1.8790 H   0  0  0  0  0  0
    0.1590   -1.4080    0.5450 C   0  0  0  0  0  0
    0.2360   -2.4700    0.7640 H   0  0  0  0  0  0
    1.2970   -0.6880    0.1910 C   0  0  0  0  0  0
    2.5170   -1.3890    0.1340 O   0  0  0  0  0  0
    3.7020   -0.7390   -0.2120 C   0  0  0  0  0  0
    4.7740   -1.3270   -0.2680 O   0  0  0  0  0  0
    3.6130    0.6990   -0.5130 C   0  0  0  0  0  0
    4.5410    1.1890   -0.7800 H   0  0  0  0  0  0
    2.4600    1.3670   -0.4610 C   0  0  0  0  0  0
    2.4190    2.4280   -0.6860 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
M  END
> <s_m_entry_id>
81

> <s_m_entry_name>
ConMedNP_fragmentlike.81

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   192.171

> <r_qp_dipole>
     7.718

> <r_qp_SASA>
   374.433

> <r_qp_FOSA>
    87.872

> <r_qp_FISA>
   106.784

> <r_qp_PISA>
   179.777

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   604.959

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0984650

> <r_qp_ACxDN^.5/SA>
   0.0106830

> <r_qp_glob>
   0.9238650

> <r_qp_QPpolrz>
    18.489

> <r_qp_QPlogPC16>
     6.293

> <r_qp_QPlogPoct>
    10.625

> <r_qp_QPlogPw>
     7.533

> <r_qp_QPlogPo/w>
     0.939

> <r_qp_QPlogS>
    -1.588

> <r_qp_CIQPlogS>
    -2.203

> <r_qp_QPlogHERG>
    -3.621

> <r_qp_QPPCaco>
   962.199

> <r_qp_QPlogBB>
    -0.391

> <r_qp_QPPMDCK>
   474.527

> <r_qp_QPlogKp>
    -2.662

> <r_qp_IP(eV)>
     9.030

> <r_qp_EA(eV)>
     0.958

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.502

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.840

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.921

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
11.548317

$$$$
RDC_0065_1
                    3D
 Structure written by MMmdl.
 23 24  0  0  1  0            999 V2000
    1.2550    0.7400    0.1470 C   0  0  0  0  0  0
    0.0070    1.3620    0.0680 C   0  0  0  0  0  0
   -1.1710    0.6030    0.1190 C   0  0  0  0  0  0
   -2.1440    1.0900    0.0710 H   0  0  0  0  0  0
   -1.1020   -0.7850    0.2200 C   0  0  0  0  0  0
   -2.0140   -1.3760    0.2530 H   0  0  0  0  0  0
    0.1410   -1.4140    0.2680 C   0  0  0  0  0  0
    0.1970   -2.4980    0.3390 H   0  0  0  0  0  0
    1.3130   -0.6530    0.2320 C   0  0  0  0  0  0
   -0.1500    2.7970   -0.0820 C   0  0  0  0  0  0
   -0.6380    3.5520    0.7400 O   0  0  0  0  0  0
    0.2250    3.1740   -1.3180 O   0  0  0  0  0  0
    0.1370    4.1490   -1.3280 H   0  0  0  0  0  0
    2.4910   -1.3570    0.2890 O   0  0  0  0  0  0
    3.6820   -0.6540    0.2330 C   0  0  0  0  0  0
    4.8960   -1.5290    0.2480 C   0  0  0  0  0  0
    5.8240   -0.9490    0.2090 H   0  0  0  0  0  0
    4.8850   -2.2050   -0.6130 H   0  0  0  0  0  0
    4.9150   -2.1330    1.1610 H   0  0  0  0  0  0
    3.7560    0.6790    0.1820 C   0  0  0  0  0  0
    4.6940    1.2200    0.1540 H   0  0  0  0  0  0
    2.5230    1.4770    0.1840 C   0  0  0  0  0  0
    2.5880    2.6970    0.2410 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 20  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
M  END
> <s_m_entry_id>
82

> <s_m_entry_name>
ConMedNP_fragmentlike.82

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   204.182

> <r_qp_dipole>
     6.001

> <r_qp_SASA>
   401.878

> <r_qp_FOSA>
    95.224

> <r_qp_FISA>
   132.380

> <r_qp_PISA>
   174.275

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   647.358

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0556340

> <r_qp_ACxDN^.5/SA>
   0.0111970

> <r_qp_glob>
   0.9005340

> <r_qp_QPpolrz>
    20.775

> <r_qp_QPlogPC16>
     6.663

> <r_qp_QPlogPoct>
    11.216

> <r_qp_QPlogPw>
     8.449

> <r_qp_QPlogPo/w>
     1.362

> <r_qp_QPlogS>
    -2.269

> <r_qp_CIQPlogS>
    -2.256

> <r_qp_QPlogHERG>
    -2.165

> <r_qp_QPPCaco>
   139.361

> <r_qp_QPlogBB>
    -0.585

> <r_qp_QPPMDCK>
    74.766

> <r_qp_QPlogKp>
    -3.249

> <r_qp_IP(eV)>
     9.657

> <r_qp_EA(eV)>
     0.931

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.609

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.298

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.169

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
1.069534

$$$$
BNG_UY_155
                    3D
 Structure written by MMmdl.
 19 20  0  0  1  0            999 V2000
    1.3080    0.6550    0.1570 C   0  0  0  0  0  0
    0.1600    1.4180    0.0980 C   0  0  0  0  0  0
    0.2300    2.4950    0.1770 H   0  0  0  0  0  0
   -1.0540    0.7390   -0.0640 C   0  0  0  0  0  0
   -2.2910    1.3240   -0.1430 O   0  0  0  0  0  0
   -2.3390    2.7420   -0.0520 C   0  0  0  0  0  0
   -3.3870    3.0470   -0.1320 H   0  0  0  0  0  0
   -1.7930    3.2100   -0.8780 H   0  0  0  0  0  0
   -1.9650    3.0890    0.9170 H   0  0  0  0  0  0
   -1.0730   -0.6730   -0.1600 C   0  0  0  0  0  0
   -2.0260   -1.1820   -0.2860 H   0  0  0  0  0  0
    0.1040   -1.4250   -0.0980 C   0  0  0  0  0  0
    0.0860   -2.5050   -0.1720 H   0  0  0  0  0  0
    1.2720   -0.7200    0.0610 C   0  0  0  0  0  0
    2.5650   -1.1470    0.1560 N   0  0  0  0  0  0
    2.9030   -2.0960    0.1250 H   0  0  0  0  0  0
    3.3640   -0.0340    0.3080 C   0  0  0  0  0  0
    4.5810   -0.0490    0.4240 O   0  0  0  0  0  0
    2.5970    1.1410    0.3130 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 10  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
M  END
> <s_m_entry_id>
83

> <s_m_entry_name>
ConMedNP_fragmentlike.83

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   165.148

> <r_qp_dipole>
     5.173

> <r_qp_SASA>
   329.521

> <r_qp_FOSA>
    92.143

> <r_qp_FISA>
   104.400

> <r_qp_PISA>
   132.978

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   522.946

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0511710

> <r_qp_ACxDN^.5/SA>
   0.0113800

> <r_qp_glob>
   0.9526220

> <r_qp_QPpolrz>
    15.402

> <r_qp_QPlogPC16>
     5.382

> <r_qp_QPlogPoct>
     8.753

> <r_qp_QPlogPw>
     7.064

> <r_qp_QPlogPo/w>
     0.687

> <r_qp_QPlogS>
    -1.264

> <r_qp_CIQPlogS>
    -1.731

> <r_qp_QPlogHERG>
    -2.933

> <r_qp_QPPCaco>
  1013.621

> <r_qp_QPlogBB>
    -0.264

> <r_qp_QPPMDCK>
   501.997

> <r_qp_QPlogKp>
    -2.879

> <r_qp_IP(eV)>
     8.786

> <r_qp_EA(eV)>
     0.259

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.601

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.768

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.607

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
18.512059

$$$$
SE_UB_004_57
                    3D
 Structure written by MMmdl.
 19 20  0  0  1  0            999 V2000
    1.2720    0.6690    0.2280 C   0  0  0  0  0  0
    0.0980    1.3890    0.2200 C   0  0  0  0  0  0
    0.1020    2.4700    0.3040 H   0  0  0  0  0  0
   -1.1040    0.6780    0.0990 C   0  0  0  0  0  0
   -2.2260    1.4650    0.0990 O   0  0  0  0  0  0
   -3.4800    0.8040   -0.0210 C   0  0  0  0  0  0
   -4.2630    1.5690   -0.0040 H   0  0  0  0  0  0
   -3.6540    0.1310    0.8250 H   0  0  0  0  0  0
   -3.5560    0.2710   -0.9740 H   0  0  0  0  0  0
   -1.0890   -0.7310   -0.0100 C   0  0  0  0  0  0
   -2.0090   -1.3000   -0.1050 H   0  0  0  0  0  0
    0.1190   -1.4410    0.0000 C   0  0  0  0  0  0
    0.1340   -2.5210   -0.0840 H   0  0  0  0  0  0
    1.2710   -0.7030    0.1200 C   0  0  0  0  0  0
    2.5800   -1.0930    0.1610 N   0  0  0  0  0  0
    2.9440   -2.0310    0.1070 H   0  0  0  0  0  0
    3.3500    0.0430    0.2910 C   0  0  0  0  0  0
    4.5710    0.0620    0.3590 O   0  0  0  0  0  0
    2.5500    1.1940    0.3380 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 10  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
M  END
> <s_m_entry_id>
84

> <s_m_entry_name>
ConMedNP_fragmentlike.84

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   165.148

> <r_qp_dipole>
     7.568

> <r_qp_SASA>
   328.362

> <r_qp_FOSA>
    92.216

> <r_qp_FISA>
   104.405

> <r_qp_PISA>
   131.741

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   522.674

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.1095910

> <r_qp_ACxDN^.5/SA>
   0.0114200

> <r_qp_glob>
   0.9556510

> <r_qp_QPpolrz>
    15.379

> <r_qp_QPlogPC16>
     5.405

> <r_qp_QPlogPoct>
     9.549

> <r_qp_QPlogPw>
     7.053

> <r_qp_QPlogPo/w>
     0.686

> <r_qp_QPlogS>
    -1.248

> <r_qp_CIQPlogS>
    -1.731

> <r_qp_QPlogHERG>
    -2.878

> <r_qp_QPPCaco>
  1013.508

> <r_qp_QPlogBB>
    -0.259

> <r_qp_QPPMDCK>
   501.936

> <r_qp_QPlogKp>
    -2.884

> <r_qp_IP(eV)>
     8.810

> <r_qp_EA(eV)>
     0.253

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.600

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.762

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.604

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
19.096286

$$$$
TNM_UY_016_1
                    3D
 Structure written by MMmdl.
 18 18  0  0  1  0            999 V2000
    1.3460    0.8130    0.1720 C   0  0  2  0  0  0
    2.8540    1.5230    0.8760 S   0  0  0  0  0  0
    2.9080    1.2120    2.2920 O   0  0  0  0  0  0
    2.9690    2.8950    0.4150 O   0  0  0  0  0  0
    4.1670    0.6220    0.0870 C   0  0  0  0  0  0
    5.1140    1.0850    0.3740 H   0  0  0  0  0  0
    4.0380    0.6840   -0.9950 H   0  0  0  0  0  0
    4.1530   -0.4150    0.4240 H   0  0  0  0  0  0
    1.4640    0.9070   -0.9140 H   0  0  0  0  0  0
   -0.1450    1.7200    0.6840 S   0  0  0  0  0  0
   -1.4340    0.8340   -0.6150 S   0  0  0  0  0  0
   -1.1680   -0.8040   -0.3790 N   0  0  0  0  0  0
   -1.9200   -1.4410   -0.6140 H   0  0  0  0  0  0
   -0.0350   -1.4170    0.0720 C   0  0  0  0  0  0
   -0.0180   -2.6540    0.1070 O   0  0  0  0  0  0
    1.1680   -0.6420    0.5900 C   0  0  0  0  0  0
    2.0450   -1.2120    0.2590 H   0  0  0  0  0  0
    1.1450   -0.7290    1.6840 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 10  1  0  0  0
  1 16  1  0  0  0
  2  3  2  0  0  0
  2  4  2  0  0  0
  2  5  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
M  END
> <s_m_entry_id>
85

> <s_m_entry_name>
ConMedNP_fragmentlike.85

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   213.284

> <r_qp_dipole>
     3.817

> <r_qp_SASA>
   355.557

> <r_qp_FOSA>
   102.991

> <r_qp_FISA>
   161.915

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
    90.652

> <r_qp_volume>
   572.159

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.0254690

> <r_qp_ACxDN^.5/SA>
   0.0196870

> <r_qp_glob>
   0.9374180

> <r_qp_QPpolrz>
    16.102

> <r_qp_QPlogPC16>
     5.846

> <r_qp_QPlogPoct>
    10.897

> <r_qp_QPlogPw>
     9.847

> <r_qp_QPlogPo/w>
    -0.582

> <r_qp_QPlogS>
    -1.089

> <r_qp_CIQPlogS>
    -1.185

> <r_qp_QPlogHERG>
    -2.545

> <r_qp_QPPCaco>
   288.710

> <r_qp_QPlogBB>
    -0.503

> <r_qp_QPPMDCK>
   405.287

> <r_qp_QPlogKp>
    -4.408

> <r_qp_IP(eV)>
     9.333

> <r_qp_EA(eV)>
     2.830

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.967

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    67.573

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.914

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
0.680557

$$$$
RDC_0011
                    3D
 Structure written by MMmdl.
 22 23  0  0  1  0            999 V2000
    1.1750    0.6060   -0.5800 C   0  0  0  0  0  0
    0.0500    1.0940   -1.1650 C   0  0  0  0  0  0
    0.0720    1.9490   -1.8340 H   0  0  0  0  0  0
   -1.3330    0.5110   -0.8600 C   0  0  1  0  0  0
   -1.7950   -0.2130   -1.9900 O   0  0  0  0  0  0
   -2.5120   -0.7920   -1.6770 H   0  0  0  0  0  0
   -2.0310    1.3330   -0.6730 H   0  0  0  0  0  0
   -1.2290   -0.3380    0.3580 C   0  0  2  0  0  0
   -1.1200    0.2890    1.2380 H   0  0  0  0  0  0
   -0.1300   -1.3960   -0.0210 C   0  0  1  0  0  0
   -0.0660   -1.8180   -1.0210 H   0  0  0  0  0  0
    1.1240   -0.6630    0.3000 C   0  0  0  0  0  0
    1.9730   -1.3140    0.0630 H   0  0  0  0  0  0
    1.1960   -0.3950    1.3600 H   0  0  0  0  0  0
    2.5170    1.1930   -0.7930 C   0  0  0  0  0  0
    3.5280    0.7410   -0.2740 O   0  0  0  0  0  0
    2.4670    2.2770   -1.6130 O   0  0  0  0  0  0
    3.7330    2.8920   -1.8570 C   0  0  0  0  0  0
    3.5740    3.7420   -2.5260 H   0  0  0  0  0  0
    4.4120    2.1870   -2.3470 H   0  0  0  0  0  0
    4.1650    3.2620   -0.9220 H   0  0  0  0  0  0
   -1.3290   -1.7020    0.6400 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 22  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 22  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
M  END
> <s_m_entry_id>
86

> <s_m_entry_name>
ConMedNP_fragmentlike.86

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   170.165

> <r_qp_dipole>
     3.128

> <r_qp_SASA>
   338.162

> <r_qp_FOSA>
   214.872

> <r_qp_FISA>
    95.597

> <r_qp_PISA>
    27.693

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   562.953

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0173840

> <r_qp_ACxDN^.5/SA>
   0.0168560

> <r_qp_glob>
   0.9750390

> <r_qp_QPpolrz>
    15.356

> <r_qp_QPlogPC16>
     5.248

> <r_qp_QPlogPoct>
     9.122

> <r_qp_QPlogPw>
     8.009

> <r_qp_QPlogPo/w>
     0.011

> <r_qp_QPlogS>
    -0.599

> <r_qp_CIQPlogS>
    -0.639

> <r_qp_QPlogHERG>
    -2.068

> <r_qp_QPPCaco>
  1228.445

> <r_qp_QPlogBB>
    -0.227

> <r_qp_QPPMDCK>
   617.921

> <r_qp_QPlogKp>
    -2.992

> <r_qp_IP(eV)>
    10.082

> <r_qp_EA(eV)>
     0.493

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.811

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.301

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.201

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
7

> <i_qp_#in34>
3

> <i_qp_#in56>
4

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
43.705625

$$$$
EDO_UY_054
                    3D
 Structure written by MMmdl.
 24 26  0  0  1  0            999 V2000
    1.4600    0.6090    0.3560 C   0  0  0  0  0  0
    0.2860    1.3670    0.5320 C   0  0  0  0  0  0
    0.3640    2.6220    1.1020 O   0  0  0  0  0  0
    0.2520    3.6280    0.0930 C   0  0  0  0  0  0
   -0.7590    3.6590   -0.3250 H   0  0  0  0  0  0
    0.9890    3.4800   -0.7040 H   0  0  0  0  0  0
    0.4520    4.5950    0.5640 H   0  0  0  0  0  0
   -0.9630    0.7950    0.2050 C   0  0  0  0  0  0
   -0.9820   -0.4880   -0.3340 C   0  0  0  0  0  0
    0.1520   -1.2600   -0.5630 C   0  0  0  0  0  0
    0.0910   -2.2560   -0.9840 H   0  0  0  0  0  0
    1.3650   -0.6730   -0.1930 C   0  0  0  0  0  0
   -2.3250    1.1940    0.2860 C   0  0  0  0  0  0
   -2.7130    2.1290    0.6640 H   0  0  0  0  0  0
   -3.0690    0.1500   -0.2160 C   0  0  0  0  0  0
   -4.1270   -0.0130   -0.3600 H   0  0  0  0  0  0
   -2.2610   -0.8730   -0.5960 O   0  0  0  0  0  0
    2.5230   -1.4570   -0.4030 O   0  0  0  0  0  0
    3.7910   -0.9880   -0.0650 C   0  0  0  0  0  0
    4.8020   -1.6540   -0.2450 O   0  0  0  0  0  0
    3.8650    0.3560    0.5230 C   0  0  0  0  0  0
    4.8540    0.7070    0.7910 H   0  0  0  0  0  0
    2.7820    1.1060    0.7220 C   0  0  0  0  0  0
    2.8660    2.0930    1.1640 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
87

> <s_m_entry_name>
ConMedNP_fragmentlike.87

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   216.193

> <r_qp_dipole>
     7.286

> <r_qp_SASA>
   378.844

> <r_qp_FOSA>
    78.857

> <r_qp_FISA>
    71.937

> <r_qp_PISA>
   228.050

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   641.943

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0827010

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9499540

> <r_qp_QPpolrz>
    21.072

> <r_qp_QPlogPC16>
     6.796

> <r_qp_QPlogPoct>
     9.721

> <r_qp_QPlogPw>
     6.144

> <r_qp_QPlogPo/w>
     1.426

> <r_qp_QPlogS>
    -1.270

> <r_qp_CIQPlogS>
    -2.704

> <r_qp_QPlogHERG>
    -3.429

> <r_qp_QPPCaco>
  2059.321

> <r_qp_QPlogBB>
    -0.028

> <r_qp_QPPMDCK>
  1080.061

> <r_qp_QPlogKp>
    -1.946

> <r_qp_IP(eV)>
     9.166

> <r_qp_EA(eV)>
     1.095

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.564

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.605

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.673

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
131.49665

$$$$
EDO_UY_054
                    3D
 Structure written by MMmdl.
 24 26  0  0  1  0            999 V2000
    1.4600    0.6090    0.3560 C   0  0  0  0  0  0
    0.2860    1.3670    0.5320 C   0  0  0  0  0  0
    0.3640    2.6220    1.1020 O   0  0  0  0  0  0
    0.2520    3.6280    0.0930 C   0  0  0  0  0  0
   -0.7590    3.6590   -0.3250 H   0  0  0  0  0  0
    0.9890    3.4800   -0.7040 H   0  0  0  0  0  0
    0.4520    4.5950    0.5640 H   0  0  0  0  0  0
   -0.9630    0.7950    0.2050 C   0  0  0  0  0  0
   -0.9820   -0.4880   -0.3340 C   0  0  0  0  0  0
    0.1520   -1.2600   -0.5630 C   0  0  0  0  0  0
    0.0910   -2.2560   -0.9840 H   0  0  0  0  0  0
    1.3650   -0.6730   -0.1930 C   0  0  0  0  0  0
   -2.3250    1.1940    0.2860 C   0  0  0  0  0  0
   -2.7130    2.1290    0.6640 H   0  0  0  0  0  0
   -3.0690    0.1500   -0.2160 C   0  0  0  0  0  0
   -4.1270   -0.0130   -0.3600 H   0  0  0  0  0  0
   -2.2610   -0.8730   -0.5960 O   0  0  0  0  0  0
    2.5230   -1.4570   -0.4030 O   0  0  0  0  0  0
    3.7910   -0.9880   -0.0650 C   0  0  0  0  0  0
    4.8020   -1.6540   -0.2450 O   0  0  0  0  0  0
    3.8650    0.3560    0.5230 C   0  0  0  0  0  0
    4.8540    0.7070    0.7910 H   0  0  0  0  0  0
    2.7820    1.1060    0.7220 C   0  0  0  0  0  0
    2.8660    2.0930    1.1640 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
88

> <s_m_entry_name>
ConMedNP_fragmentlike.88

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   216.193

> <r_qp_dipole>
     7.286

> <r_qp_SASA>
   378.844

> <r_qp_FOSA>
    78.857

> <r_qp_FISA>
    71.937

> <r_qp_PISA>
   228.050

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   641.943

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0827010

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9499540

> <r_qp_QPpolrz>
    21.072

> <r_qp_QPlogPC16>
     6.796

> <r_qp_QPlogPoct>
     9.721

> <r_qp_QPlogPw>
     6.144

> <r_qp_QPlogPo/w>
     1.426

> <r_qp_QPlogS>
    -1.270

> <r_qp_CIQPlogS>
    -2.704

> <r_qp_QPlogHERG>
    -3.429

> <r_qp_QPPCaco>
  2059.321

> <r_qp_QPlogBB>
    -0.028

> <r_qp_QPPMDCK>
  1080.061

> <r_qp_QPlogKp>
    -1.946

> <r_qp_IP(eV)>
     9.166

> <r_qp_EA(eV)>
     1.095

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.564

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.605

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.673

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
131.49665

$$$$
EDO_UY_054
                    3D
 Structure written by MMmdl.
 24 26  0  0  1  0            999 V2000
    1.4600    0.6090    0.3560 C   0  0  0  0  0  0
    0.2860    1.3670    0.5320 C   0  0  0  0  0  0
    0.3640    2.6220    1.1020 O   0  0  0  0  0  0
    0.2520    3.6280    0.0930 C   0  0  0  0  0  0
   -0.7590    3.6590   -0.3250 H   0  0  0  0  0  0
    0.9890    3.4800   -0.7040 H   0  0  0  0  0  0
    0.4520    4.5950    0.5640 H   0  0  0  0  0  0
   -0.9630    0.7950    0.2050 C   0  0  0  0  0  0
   -0.9820   -0.4880   -0.3340 C   0  0  0  0  0  0
    0.1520   -1.2600   -0.5630 C   0  0  0  0  0  0
    0.0910   -2.2560   -0.9840 H   0  0  0  0  0  0
    1.3650   -0.6730   -0.1930 C   0  0  0  0  0  0
   -2.3250    1.1940    0.2860 C   0  0  0  0  0  0
   -2.7130    2.1290    0.6640 H   0  0  0  0  0  0
   -3.0690    0.1500   -0.2160 C   0  0  0  0  0  0
   -4.1270   -0.0130   -0.3600 H   0  0  0  0  0  0
   -2.2610   -0.8730   -0.5960 O   0  0  0  0  0  0
    2.5230   -1.4570   -0.4030 O   0  0  0  0  0  0
    3.7910   -0.9880   -0.0650 C   0  0  0  0  0  0
    4.8020   -1.6540   -0.2450 O   0  0  0  0  0  0
    3.8650    0.3560    0.5230 C   0  0  0  0  0  0
    4.8540    0.7070    0.7910 H   0  0  0  0  0  0
    2.7820    1.1060    0.7220 C   0  0  0  0  0  0
    2.8660    2.0930    1.1640 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
89

> <s_m_entry_name>
ConMedNP_fragmentlike.89

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   216.193

> <r_qp_dipole>
     7.286

> <r_qp_SASA>
   378.844

> <r_qp_FOSA>
    78.857

> <r_qp_FISA>
    71.937

> <r_qp_PISA>
   228.050

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   641.943

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0827010

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9499540

> <r_qp_QPpolrz>
    21.072

> <r_qp_QPlogPC16>
     6.796

> <r_qp_QPlogPoct>
     9.721

> <r_qp_QPlogPw>
     6.144

> <r_qp_QPlogPo/w>
     1.426

> <r_qp_QPlogS>
    -1.270

> <r_qp_CIQPlogS>
    -2.704

> <r_qp_QPlogHERG>
    -3.429

> <r_qp_QPPCaco>
  2059.321

> <r_qp_QPlogBB>
    -0.028

> <r_qp_QPPMDCK>
  1080.061

> <r_qp_QPlogKp>
    -1.946

> <r_qp_IP(eV)>
     9.166

> <r_qp_EA(eV)>
     1.095

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.564

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.605

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.673

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
131.49665

$$$$
JW_UY_004D
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    1.3090    0.6670   -0.0330 C   0  0  0  0  0  0
    0.1140    1.3850    0.1040 C   0  0  0  0  0  0
    0.1190    2.4710    0.1760 H   0  0  0  0  0  0
   -1.0940    0.7070    0.1490 C   0  0  0  0  0  0
   -2.0250    1.2580    0.2550 H   0  0  0  0  0  0
   -1.1110   -0.6830    0.0570 C   0  0  0  0  0  0
   -2.0840   -1.1640    0.0970 H   0  0  0  0  0  0
    0.0770   -1.4270   -0.0820 C   0  0  0  0  0  0
    0.0670   -2.7970   -0.1730 O   0  0  0  0  0  0
   -1.1780   -3.4820   -0.1250 C   0  0  0  0  0  0
   -0.9720   -4.5530   -0.2120 H   0  0  0  0  0  0
   -1.8170   -3.1990   -0.9680 H   0  0  0  0  0  0
   -1.6830   -3.3190    0.8330 H   0  0  0  0  0  0
    1.3350   -0.7640   -0.1310 C   0  0  0  0  0  0
    2.5960   -1.4190   -0.2680 N   0  0  0  0  0  0
    2.7110   -2.8680   -0.3730 C   0  0  0  0  0  0
    3.7480   -3.2090   -0.4720 H   0  0  0  0  0  0
    2.1910   -3.2390   -1.2630 H   0  0  0  0  0  0
    2.3230   -3.3580    0.5270 H   0  0  0  0  0  0
    3.7180   -0.6610   -0.3020 C   0  0  0  0  0  0
    3.7840    0.7050   -0.2150 C   0  0  0  0  0  0
    2.5740    1.4640   -0.0740 C   0  0  0  0  0  0
    2.5630    2.6870    0.0090 O   0  0  0  0  0  0
    4.9620   -1.1900   -0.4300 O   0  0  0  0  0  0
    5.8300   -0.1390   -0.4250 C   0  0  0  0  0  0
    6.8750   -0.3980   -0.5200 H   0  0  0  0  0  0
    5.1510    1.0540   -0.2940 C   0  0  0  0  0  0
    5.5860    2.0430   -0.2610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 14  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
90

> <s_m_entry_name>
ConMedNP_fragmentlike.90

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   229.235

> <r_qp_dipole>
     5.877

> <r_qp_SASA>
   436.287

> <r_qp_FOSA>
   155.154

> <r_qp_FISA>
    50.147

> <r_qp_PISA>
   230.987

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   731.343

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0472230

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8997870

> <r_qp_QPpolrz>
    24.678

> <r_qp_QPlogPC16>
     7.116

> <r_qp_QPlogPoct>
    10.302

> <r_qp_QPlogPw>
     6.154

> <r_qp_QPlogPo/w>
     2.153

> <r_qp_QPlogS>
    -2.359

> <r_qp_CIQPlogS>
    -2.981

> <r_qp_QPlogHERG>
    -4.255

> <r_qp_QPPCaco>
  3314.059

> <r_qp_QPlogBB>
     0.090

> <r_qp_QPPMDCK>
  1806.333

> <r_qp_QPlogKp>
    -1.534

> <r_qp_IP(eV)>
     8.012

> <r_qp_EA(eV)>
     0.412

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.304

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    42.361

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
29.358898

$$$$
DPG_UY_049
                    3D
 Structure written by MMmdl.
 26 28  0  0  1  0            999 V2000
    1.3080    0.6520   -0.1580 C   0  0  0  0  0  0
    0.0500    1.2520   -0.2890 C   0  0  0  0  0  0
   -0.0390    2.3020   -0.5620 H   0  0  0  0  0  0
   -1.1070    0.5020   -0.0700 C   0  0  0  0  0  0
   -2.0840    0.9700   -0.1720 H   0  0  0  0  0  0
   -1.0160   -0.8450    0.2800 C   0  0  0  0  0  0
   -1.9210   -1.4240    0.4500 H   0  0  0  0  0  0
    0.2340   -1.4530    0.4140 C   0  0  0  0  0  0
    0.2880   -2.5050    0.6880 H   0  0  0  0  0  0
    1.4000   -0.7100    0.1960 C   0  0  0  0  0  0
    2.7240   -1.3820    0.3450 C   0  0  0  0  0  0
    2.7870   -2.5660    0.6530 O   0  0  0  0  0  0
    3.8440   -0.5200    0.0970 C   0  0  0  0  0  0
    3.7870    0.8070   -0.2490 C   0  0  0  0  0  0
    2.5220    1.4830   -0.4000 C   0  0  0  0  0  0
    2.4330    2.6650   -0.7070 O   0  0  0  0  0  0
    5.1290   -0.9450    0.1810 O   0  0  0  0  0  0
    5.9250    0.1340   -0.1170 C   0  0  0  0  0  0
    5.1280    1.2360   -0.3880 C   0  0  0  0  0  0
    7.3620   -0.0540   -0.0970 C   0  0  0  0  0  0
    8.2020    1.1560   -0.4300 C   0  0  0  0  0  0
    9.2620    0.8890   -0.3820 H   0  0  0  0  0  0
    8.0150    1.9540    0.2940 H   0  0  0  0  0  0
    7.9790    1.5020   -1.4430 H   0  0  0  0  0  0
    7.9080   -1.1240    0.1710 O   0  0  0  0  0  0
    5.4650    2.2280   -0.6550 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 25  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
M  END
> <s_m_entry_id>
91

> <s_m_entry_name>
ConMedNP_fragmentlike.91

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   240.215

> <r_qp_dipole>
     4.947

> <r_qp_SASA>
   450.495

> <r_qp_FOSA>
    83.226

> <r_qp_FISA>
   163.706

> <r_qp_PISA>
   203.563

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   746.666

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0327700

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8835400

> <r_qp_QPpolrz>
    25.030

> <r_qp_QPlogPC16>
     7.758

> <r_qp_QPlogPoct>
    12.193

> <r_qp_QPlogPw>
     9.483

> <r_qp_QPlogPo/w>
     0.106

> <r_qp_QPlogS>
    -1.188

> <r_qp_CIQPlogS>
    -1.939

> <r_qp_QPlogHERG>
    -4.387

> <r_qp_QPPCaco>
   277.636

> <r_qp_QPlogBB>
    -0.895

> <r_qp_QPPMDCK>
   123.826

> <r_qp_QPlogKp>
    -3.723

> <r_qp_IP(eV)>
    10.233

> <r_qp_EA(eV)>
     1.834

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.996

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    71.301

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.550

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
2.945916

$$$$
BNG_UY_156
                    3D
 Structure written by MMmdl.
 22 23  0  0  1  0            999 V2000
    1.3100    0.6490    0.1560 C   0  0  0  0  0  0
    0.1610    1.4130    0.0980 C   0  0  0  0  0  0
    0.2340    2.4900    0.1760 H   0  0  0  0  0  0
   -1.0540    0.7370   -0.0610 C   0  0  0  0  0  0
   -2.2900    1.3230   -0.1390 O   0  0  0  0  0  0
   -2.3360    2.7420   -0.0520 C   0  0  0  0  0  0
   -3.3830    3.0480   -0.1310 H   0  0  0  0  0  0
   -1.7890    3.2060   -0.8790 H   0  0  0  0  0  0
   -1.9600    3.0900    0.9160 H   0  0  0  0  0  0
   -1.0730   -0.6740   -0.1550 C   0  0  0  0  0  0
   -2.0270   -1.1830   -0.2790 H   0  0  0  0  0  0
    0.1050   -1.4260   -0.0940 C   0  0  0  0  0  0
    0.0790   -2.5060   -0.1680 H   0  0  0  0  0  0
    1.2800   -0.7270    0.0620 C   0  0  0  0  0  0
    2.5870   -1.1430    0.1580 N   0  0  0  0  0  0
    3.0290   -2.5090    0.1100 C   0  0  0  0  0  0
    4.1170   -2.5600    0.2080 H   0  0  0  0  0  0
    2.7370   -2.9510   -0.8480 H   0  0  0  0  0  0
    2.5700   -3.0680    0.9310 H   0  0  0  0  0  0
    3.3790   -0.0200    0.3060 C   0  0  0  0  0  0
    4.5980    0.0020    0.4220 O   0  0  0  0  0  0
    2.5960    1.1460    0.3100 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 10  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
M  END
> <s_m_entry_id>
92

> <s_m_entry_name>
ConMedNP_fragmentlike.92

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   179.175

> <r_qp_dipole>
     5.025

> <r_qp_SASA>
   360.490

> <r_qp_FOSA>
   172.994

> <r_qp_FISA>
    67.462

> <r_qp_PISA>
   120.034

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   586.034

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0430940

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9394790

> <r_qp_QPpolrz>
    17.803

> <r_qp_QPlogPC16>
     5.327

> <r_qp_QPlogPoct>
     7.807

> <r_qp_QPlogPw>
     5.335

> <r_qp_QPlogPo/w>
     1.073

> <r_qp_QPlogS>
    -0.922

> <r_qp_CIQPlogS>
    -1.678

> <r_qp_QPlogHERG>
    -3.084

> <r_qp_QPPCaco>
  2270.682

> <r_qp_QPlogBB>
    -0.006

> <r_qp_QPPMDCK>
  1200.364

> <r_qp_QPlogKp>
    -2.244

> <r_qp_IP(eV)>
     8.704

> <r_qp_EA(eV)>
     0.218

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.726

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.299

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.608

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
122.21329

$$$$
AN_UY_219
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.4040    0.6960   -0.0100 C   0  0  0  0  0  0
    0.1980    1.3800    0.1510 C   0  0  0  0  0  0
    0.1800    2.4650    0.2320 H   0  0  0  0  0  0
   -1.0000    0.6640    0.1930 C   0  0  0  0  0  0
   -1.9440    1.1930    0.3140 H   0  0  0  0  0  0
   -0.9950   -0.7280    0.0730 C   0  0  0  0  0  0
   -1.9340   -1.2770    0.1040 H   0  0  0  0  0  0
    0.2090   -1.4170   -0.0790 C   0  0  0  0  0  0
    0.2030   -2.5020   -0.1580 H   0  0  0  0  0  0
    1.4110   -0.7070   -0.1120 C   0  0  0  0  0  0
    2.6960   -1.4470   -0.2080 C   0  0  0  0  0  0
    2.7270   -2.6340   -0.5040 O   0  0  0  0  0  0
    3.9150   -0.6170    0.1510 C   0  0  2  0  0  0
    3.8200   -0.4220    1.2340 H   0  0  0  0  0  0
    3.8320    0.6620   -0.6720 C   0  0  1  0  0  0
    3.6450    0.4840   -1.7400 H   0  0  0  0  0  0
    2.6730    1.4620   -0.1220 C   0  0  0  0  0  0
    2.7240    2.6550    0.1480 O   0  0  0  0  0  0
    5.2280   -1.1320   -0.0440 O   0  0  0  0  0  0
    5.9560    0.0590   -0.1940 C   0  0  0  0  0  0
    5.2260    1.1290   -0.5050 C   0  0  0  0  0  0
    5.5940    2.1270   -0.6940 H   0  0  0  0  0  0
    7.4150    0.0520   -0.0500 C   0  0  0  0  0  0
    7.8490   -0.9330    0.1860 H   0  0  0  0  0  0
    8.1160    1.0490   -0.1770 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 19  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 21  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
M  END
> <s_m_entry_id>
93

> <s_m_entry_name>
ConMedNP_fragmentlike.93

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     4.825

> <r_qp_SASA>
   407.261

> <r_qp_FOSA>
    41.518

> <r_qp_FISA>
   169.647

> <r_qp_PISA>
   196.096

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   689.404

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0337750

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9267050

> <r_qp_QPpolrz>
    22.667

> <r_qp_QPlogPC16>
     7.515

> <r_qp_QPlogPoct>
    11.623

> <r_qp_QPlogPw>
     9.615

> <r_qp_QPlogPo/w>
    -0.439

> <r_qp_QPlogS>
    -0.238

> <r_qp_CIQPlogS>
    -1.438

> <r_qp_QPlogHERG>
    -3.653

> <r_qp_QPPCaco>
   243.859

> <r_qp_QPlogBB>
    -0.814

> <r_qp_QPPMDCK>
   107.627

> <r_qp_QPlogKp>
    -3.859

> <r_qp_IP(eV)>
    10.195

> <r_qp_EA(eV)>
     1.286

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -1.229

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    67.101

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.350

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
18.252966

$$$$
UB_MBA_52
                    3D
 Structure written by MMmdl.
 41 41  0  0  1  0            999 V2000
    3.9170    0.3160    0.0720 C   0  0  0  0  0  0
    4.7230    0.9760    0.4280 H   0  0  0  0  0  0
    3.8920    0.4490   -1.0170 H   0  0  0  0  0  0
    2.6380    0.8910    0.7100 C   0  0  2  0  0  0
    2.7750    1.9820    0.7130 H   0  0  0  0  0  0
    2.5780    0.5100    2.0850 O   0  0  0  0  0  0
    1.9640    1.1250    2.5310 H   0  0  0  0  0  0
    1.3100    0.6500   -0.0060 C   0  0  0  0  0  0
    0.5090    1.1820    0.5230 H   0  0  0  0  0  0
    1.3670    1.0880   -1.0100 H   0  0  0  0  0  0
    0.8260   -0.7790   -0.1670 C   0  0  0  0  0  0
    0.6540   -1.2460   -1.2960 O   0  0  0  0  0  0
    3.6700   -2.1510   -0.4250 C   0  0  0  0  0  0
    3.9700   -2.0720   -1.4730 H   0  0  0  0  0  0
    4.3460   -1.1270    0.4560 C   0  0  1  0  0  0
    5.8620   -1.2800    0.2440 C   0  0  0  0  0  0
    6.1580   -1.0640   -0.7890 H   0  0  0  0  0  0
    6.1960   -2.2950    0.4940 H   0  0  0  0  0  0
    6.4180   -0.6070    0.9080 H   0  0  0  0  0  0
    4.1310   -1.3800    1.8390 O   0  0  0  0  0  0
    3.4920   -0.6990    2.1600 H   0  0  0  0  0  0
    0.4020   -1.5400    1.0800 C   0  0  0  0  0  0
   -0.6620   -1.3190    1.2230 H   0  0  0  0  0  0
    0.9200   -1.1580    1.9600 H   0  0  0  0  0  0
    0.5940   -3.0600    1.0100 C   0  0  0  0  0  0
    0.0290   -3.4730    1.8520 H   0  0  0  0  0  0
    0.1330   -3.4640    0.0990 H   0  0  0  0  0  0
    2.0760   -3.5060    1.1080 C   0  0  1  0  0  0
    2.5180   -2.9990    1.9700 H   0  0  0  0  0  0
    2.2320   -5.0400    1.3570 C   0  0  0  0  0  0
    1.5400   -5.5020    2.6470 C   0  0  0  0  0  0
    1.7720   -6.5510    2.8610 H   0  0  0  0  0  0
    0.4510   -5.4350    2.5660 H   0  0  0  0  0  0
    1.8600   -4.9030    3.5060 H   0  0  0  0  0  0
    3.7120   -5.4520    1.4340 C   0  0  0  0  0  0
    4.2330   -5.2680    0.4890 H   0  0  0  0  0  0
    3.8080   -6.5220    1.6480 H   0  0  0  0  0  0
    4.2340   -4.9020    2.2250 H   0  0  0  0  0  0
    1.7760   -5.5880    0.5220 H   0  0  0  0  0  0
    2.7750   -3.1210   -0.1770 C   0  0  0  0  0  0
    2.4530   -3.7020   -1.0440 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1 15  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 40  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 40  1  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 30 39  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
94

> <s_m_entry_name>
ConMedNP_fragmentlike.94

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   240.342

> <r_qp_dipole>
     5.533

> <r_qp_SASA>
   444.384

> <r_qp_FOSA>
   368.749

> <r_qp_FISA>
    74.534

> <r_qp_PISA>
     1.101

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   822.168

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.450

> <r_qp_dip^2/V>
   0.0372420

> <r_qp_ACxDN^.5/SA>
   0.0141620

> <r_qp_glob>
   0.9550970

> <r_qp_QPpolrz>
    24.833

> <r_qp_QPlogPC16>
     7.437

> <r_qp_QPlogPoct>
    13.342

> <r_qp_QPlogPw>
     7.954

> <r_qp_QPlogPo/w>
     2.006

> <r_qp_QPlogS>
    -2.432

> <r_qp_CIQPlogS>
    -1.890

> <r_qp_QPlogHERG>
    -2.264

> <r_qp_QPPCaco>
  1945.778

> <r_qp_QPlogBB>
    -0.162

> <r_qp_QPPMDCK>
  1015.841

> <r_qp_QPlogKp>
    -2.601

> <r_qp_IP(eV)>
     9.625

> <r_qp_EA(eV)>
    -0.690

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.068

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.021

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
0

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
2.224913

$$$$
EDO_UY_072
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
    1.2080    0.6300    0.0210 C   0  0  0  0  0  0
    0.1790    1.0970    0.8480 C   0  0  0  0  0  0
    0.3150    1.9870    1.4580 H   0  0  0  0  0  0
   -1.0430    0.4190    0.9020 C   0  0  0  0  0  0
   -1.8290    0.7960    1.5490 H   0  0  0  0  0  0
   -1.2280   -0.7220    0.1260 C   0  0  0  0  0  0
   -2.4040   -1.4140    0.1480 O   0  0  0  0  0  0
   -3.0160   -0.9750    0.7620 H   0  0  0  0  0  0
   -0.2140   -1.1960   -0.7000 C   0  0  0  0  0  0
   -0.3730   -2.0880   -1.2990 H   0  0  0  0  0  0
    1.0060   -0.5200   -0.7540 C   0  0  0  0  0  0
    1.7950   -0.8960   -1.4020 H   0  0  0  0  0  0
    2.5030    1.3080   -0.0660 C   0  0  0  0  0  0
    3.4410    0.9560   -0.7640 O   0  0  0  0  0  0
    2.5790    2.3980    0.7210 O   0  0  0  0  0  0
    3.4800    2.7540    0.5730 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
M  END
> <s_m_entry_id>
95

> <s_m_entry_name>
ConMedNP_fragmentlike.95

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   138.123

> <r_qp_dipole>
     3.795

> <r_qp_SASA>
   319.160

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   159.695

> <r_qp_PISA>
   159.465

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   481.912

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0298900

> <r_qp_ACxDN^.5/SA>
   0.0121850

> <r_qp_glob>
   0.9313980

> <r_qp_QPpolrz>
    13.371

> <r_qp_QPlogPC16>
     5.497

> <r_qp_QPlogPoct>
     8.911

> <r_qp_QPlogPw>
     7.855

> <r_qp_QPlogPo/w>
     0.577

> <r_qp_QPlogS>
    -1.516

> <r_qp_CIQPlogS>
    -1.369

> <r_qp_QPlogHERG>
    -1.595

> <r_qp_QPPCaco>
    76.756

> <r_qp_QPlogBB>
    -0.784

> <r_qp_QPPMDCK>
    39.240

> <r_qp_QPlogKp>
    -3.709

> <r_qp_IP(eV)>
     9.603

> <r_qp_EA(eV)>
     0.449

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.806

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    64.064

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.008

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
10

> <r_qp_Jm>
3.286394

$$$$
AN_UY_133
                    3D
 Structure written by MMmdl.
 25 26  0  0  1  0            999 V2000
    1.2210    0.7380    0.0780 C   0  0  0  0  0  0
   -0.0390    1.3540    0.1550 C   0  0  0  0  0  0
   -0.1030    2.4300    0.3060 H   0  0  0  0  0  0
   -1.2190    0.6130    0.0250 C   0  0  0  0  0  0
   -2.3690    1.3480    0.1160 O   0  0  0  0  0  0
   -3.5960    0.6440   -0.0230 C   0  0  0  0  0  0
   -4.4100    1.3690    0.0690 H   0  0  0  0  0  0
   -3.7190   -0.0970    0.7750 H   0  0  0  0  0  0
   -3.6760    0.1780   -1.0110 H   0  0  0  0  0  0
   -1.1400   -0.7640   -0.1800 C   0  0  0  0  0  0
   -2.0250   -1.3810   -0.2900 H   0  0  0  0  0  0
    0.1080   -1.3910   -0.2460 C   0  0  0  0  0  0
    0.1660   -2.4640   -0.4030 H   0  0  0  0  0  0
    1.2810   -0.6480   -0.1030 C   0  0  0  0  0  0
    2.4510   -1.3550   -0.1860 O   0  0  0  0  0  0
    3.6150   -0.6560    0.2640 C   0  0  0  0  0  0
    4.4860   -1.2250   -0.0780 H   0  0  0  0  0  0
    3.6340   -0.6610    1.3600 H   0  0  0  0  0  0
    3.6800    0.7540   -0.2910 C   0  0  0  0  0  0
    3.6580    0.7290   -1.3890 H   0  0  0  0  0  0
    4.6140    1.2500   -0.0050 H   0  0  0  0  0  0
    2.4840    1.5400    0.2310 C   0  0  1  0  0  0
    2.3870    2.7710   -0.4780 O   0  0  0  0  0  0
    3.2210    3.2520   -0.3460 H   0  0  0  0  0  0
    2.6190    1.7700    1.2950 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 10  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
96

> <s_m_entry_name>
ConMedNP_fragmentlike.96

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   180.203

> <r_qp_dipole>
     2.198

> <r_qp_SASA>
   372.026

> <r_qp_FOSA>
   217.950

> <r_qp_FISA>
    42.801

> <r_qp_PISA>
   111.275

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   609.345

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.200

> <r_qp_dip^2/V>
   0.0079250

> <r_qp_ACxDN^.5/SA>
   0.0086020

> <r_qp_glob>
   0.9343310

> <r_qp_QPpolrz>
    18.010

> <r_qp_QPlogPC16>
     5.508

> <r_qp_QPlogPoct>
     8.377

> <r_qp_QPlogPw>
     5.838

> <r_qp_QPlogPo/w>
     1.628

> <r_qp_QPlogS>
    -1.724

> <r_qp_CIQPlogS>
    -2.050

> <r_qp_QPlogHERG>
    -3.125

> <r_qp_QPPCaco>
  3890.656

> <r_qp_QPlogBB>
     0.116

> <r_qp_QPPMDCK>
  2148.299

> <r_qp_QPlogKp>
    -1.724

> <r_qp_IP(eV)>
     8.623

> <r_qp_EA(eV)>
    -0.218

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.366

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.788

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
64.161723

$$$$
EYONG_8A
                    3D
 Structure written by MMmdl.
 26 28  0  0  1  0            999 V2000
    1.2830    0.6790    0.0030 C   0  0  0  0  0  0
    0.0290    1.3200    0.0080 C   0  0  0  0  0  0
    0.0670    2.6970    0.0250 O   0  0  0  0  0  0
   -1.1710    3.3960    0.0340 C   0  0  0  0  0  0
   -0.9490    4.4670    0.0480 H   0  0  0  0  0  0
   -1.7480    3.1650    0.9350 H   0  0  0  0  0  0
   -1.7480    3.1880   -0.8730 H   0  0  0  0  0  0
   -1.1550    0.5740   -0.0020 C   0  0  0  0  0  0
   -2.1340    1.0430    0.0010 H   0  0  0  0  0  0
   -1.0990   -0.8140   -0.0190 C   0  0  0  0  0  0
   -2.0150   -1.4000   -0.0270 H   0  0  0  0  0  0
    0.1380   -1.4520   -0.0240 C   0  0  0  0  0  0
    0.1790   -2.5390   -0.0370 H   0  0  0  0  0  0
    1.3230   -0.7310   -0.0140 C   0  0  0  0  0  0
    2.4860   -1.4060   -0.0190 N   0  0  0  0  0  0
    3.6280   -0.7000   -0.0090 C   0  0  0  0  0  0
    3.6080    0.7050    0.0070 C   0  0  0  0  0  0
    2.4440    1.3770    0.0130 N   0  0  0  0  0  0
    4.8530   -1.3600   -0.0140 C   0  0  0  0  0  0
    4.8690   -2.4470   -0.0270 H   0  0  0  0  0  0
    6.0570   -0.6550   -0.0040 C   0  0  0  0  0  0
    7.0030   -1.1900   -0.0080 H   0  0  0  0  0  0
    6.0360    0.7330    0.0120 C   0  0  0  0  0  0
    6.9660    1.2960    0.0200 H   0  0  0  0  0  0
    4.8120    1.4010    0.0180 C   0  0  0  0  0  0
    4.7930    2.4890    0.0300 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
M  END
> <s_m_entry_id>
97

> <s_m_entry_name>
ConMedNP_fragmentlike.97

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   210.235

> <r_qp_dipole>
     1.323

> <r_qp_SASA>
   437.968

> <r_qp_FOSA>
    92.868

> <r_qp_FISA>
    32.873

> <r_qp_PISA>
   312.227

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   709.500

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0024670

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8783960

> <r_qp_QPpolrz>
    24.580

> <r_qp_QPlogPC16>
     7.180

> <r_qp_QPlogPoct>
     9.104

> <r_qp_QPlogPw>
     5.609

> <r_qp_QPlogPo/w>
     2.737

> <r_qp_QPlogS>
    -2.914

> <r_qp_CIQPlogS>
    -3.101

> <r_qp_QPlogHERG>
    -4.989

> <r_qp_QPPCaco>
  4832.455

> <r_qp_QPlogBB>
     0.219

> <r_qp_QPPMDCK>
  2715.529

> <r_qp_QPlogKp>
    -0.929

> <r_qp_IP(eV)>
     8.380

> <r_qp_EA(eV)>
     1.628

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.100

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    30.589

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
30.147511

$$$$
BNG_UY_501
                    3D
 Structure written by MMmdl.
 21 22  0  0  1  0            999 V2000
    1.3750    0.7580    0.0010 C   0  0  0  0  0  0
    0.1840    1.4720    0.1360 C   0  0  0  0  0  0
    0.1930    2.5540    0.2380 H   0  0  0  0  0  0
   -1.0460    0.7980    0.1420 C   0  0  0  0  0  0
   -1.9490    1.3910    0.2490 H   0  0  0  0  0  0
   -1.0920   -0.5950    0.0120 C   0  0  0  0  0  0
   -2.2230   -1.3640    0.0040 O   0  0  0  0  0  0
   -3.4660   -0.6860    0.1380 C   0  0  0  0  0  0
   -4.2610   -1.4380    0.1120 H   0  0  0  0  0  0
   -3.6320    0.0030   -0.6970 H   0  0  0  0  0  0
   -3.5310   -0.1670    1.1000 H   0  0  0  0  0  0
    0.1000   -1.3090   -0.1220 C   0  0  0  0  0  0
    0.0800   -2.3900   -0.2240 H   0  0  0  0  0  0
    1.3140   -0.6260   -0.1270 C   0  0  0  0  0  0
    2.4880   -1.3920   -0.2650 O   0  0  0  0  0  0
    3.7440   -0.7840   -0.2790 C   0  0  0  0  0  0
    4.7780   -1.4290   -0.3980 O   0  0  0  0  0  0
    3.7800    0.6810   -0.1420 C   0  0  0  0  0  0
    4.7620    1.1370   -0.1550 H   0  0  0  0  0  0
    2.6730    1.4110   -0.0110 C   0  0  0  0  0  0
    2.7220    2.4900    0.0880 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
M  END
> <s_m_entry_id>
98

> <s_m_entry_name>
ConMedNP_fragmentlike.98

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   176.171

> <r_qp_dipole>
     7.832

> <r_qp_SASA>
   366.170

> <r_qp_FOSA>
    92.671

> <r_qp_FISA>
    71.847

> <r_qp_PISA>
   201.652

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   587.629

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.1043880

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9265830

> <r_qp_QPpolrz>
    18.647

> <r_qp_QPlogPC16>
     5.818

> <r_qp_QPlogPoct>
     8.802

> <r_qp_QPlogPw>
     5.441

> <r_qp_QPlogPo/w>
     1.052

> <r_qp_QPlogS>
    -1.377

> <r_qp_CIQPlogS>
    -1.906

> <r_qp_QPlogHERG>
    -3.682

> <r_qp_QPPCaco>
  2063.346

> <r_qp_QPlogBB>
    -0.055

> <r_qp_QPPMDCK>
  1082.344

> <r_qp_QPlogKp>
    -2.037

> <r_qp_IP(eV)>
     9.297

> <r_qp_EA(eV)>
     0.862

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.588

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.433

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.992

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
82.611001

$$$$
EYONG_9
                    3D
 Structure written by MMmdl.
 22 23  0  0  1  0            999 V2000
    1.1030    0.6470    0.2060 C   0  0  0  0  0  0
    2.0620    1.0830    0.4510 H   0  0  0  0  0  0
   -0.0660    1.2670    0.4140 C   0  0  0  0  0  0
   -0.2170    2.5250    0.9600 O   0  0  0  0  0  0
    0.9500    3.2450    1.3410 C   0  0  0  0  0  0
    0.6320    4.2100    1.7470 H   0  0  0  0  0  0
    1.5900    3.4390    0.4740 H   0  0  0  0  0  0
    1.4990    2.7130    2.1240 H   0  0  0  0  0  0
   -1.3440    0.6090    0.0540 C   0  0  0  0  0  0
   -1.3690   -0.6730   -0.5110 C   0  0  0  0  0  0
   -0.1080   -1.3800   -0.7520 C   0  0  0  0  0  0
   -0.0790   -2.5030   -1.2440 O   0  0  0  0  0  0
    1.1760   -0.6960   -0.3800 C   0  0  0  0  0  0
    2.2520   -1.2480   -0.5640 O   0  0  0  0  0  0
   -2.5760    1.2510    0.2680 C   0  0  0  0  0  0
   -2.6140    2.2480    0.7040 H   0  0  0  0  0  0
   -3.7840    0.6320   -0.0710 C   0  0  0  0  0  0
   -4.7240    1.1490    0.1040 H   0  0  0  0  0  0
   -3.7840   -0.6420   -0.6310 C   0  0  0  0  0  0
   -4.7220   -1.1220   -0.8940 H   0  0  0  0  0  0
   -2.5760   -1.2980   -0.8530 C   0  0  0  0  0  0
   -2.5810   -2.2940   -1.2910 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 13  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
M  END
> <s_m_entry_id>
99

> <s_m_entry_name>
ConMedNP_fragmentlike.99

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   188.182

> <r_qp_dipole>
     7.146

> <r_qp_SASA>
   394.429

> <r_qp_FOSA>
    93.300

> <r_qp_FISA>
   106.416

> <r_qp_PISA>
   194.713

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   633.270

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0806480

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9041810

> <r_qp_QPpolrz>
    20.407

> <r_qp_QPlogPC16>
     6.281

> <r_qp_QPlogPoct>
    10.021

> <r_qp_QPlogPw>
     7.175

> <r_qp_QPlogPo/w>
     0.605

> <r_qp_QPlogS>
    -0.913

> <r_qp_CIQPlogS>
    -1.465

> <r_qp_QPlogHERG>
    -4.011

> <r_qp_QPPCaco>
   969.963

> <r_qp_QPlogBB>
    -0.365

> <r_qp_QPPMDCK>
   478.667

> <r_qp_QPlogKp>
    -2.699

> <r_qp_IP(eV)>
     9.690

> <r_qp_EA(eV)>
     1.461

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.857

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.944

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.404

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
34.199396

$$$$
EYONG_8
                    3D
 Structure written by MMmdl.
 16 16  0  0  1  0            999 V2000
    1.1240    0.6960    0.2320 C   0  0  0  0  0  0
    2.3270    1.2870    0.5560 O   0  0  0  0  0  0
    2.3030    2.5900    1.1250 C   0  0  0  0  0  0
    3.3370    2.8930    1.3140 H   0  0  0  0  0  0
    1.7720    2.5900    2.0820 H   0  0  0  0  0  0
    1.8620    3.3120    0.4310 H   0  0  0  0  0  0
   -0.1000    1.2260    0.3970 C   0  0  0  0  0  0
   -0.2360    2.2150    0.8220 H   0  0  0  0  0  0
   -1.3230    0.5530    0.0360 C   0  0  0  0  0  0
   -2.2550    1.0840    0.2170 H   0  0  0  0  0  0
   -1.3460   -0.6680   -0.5000 C   0  0  0  0  0  0
   -2.2630   -1.1750   -0.7720 H   0  0  0  0  0  0
   -0.0780   -1.3690   -0.7370 C   0  0  0  0  0  0
   -0.0590   -2.4910   -1.2270 O   0  0  0  0  0  0
    1.2070   -0.6710   -0.3610 C   0  0  0  0  0  0
    2.2750   -1.2430   -0.5530 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  2  0  0  0
M  END
> <s_m_entry_id>
100

> <s_m_entry_name>
ConMedNP_fragmentlike.100

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   138.123

> <r_qp_dipole>
     7.408

> <r_qp_SASA>
   326.349

> <r_qp_FOSA>
    94.595

> <r_qp_FISA>
   116.925

> <r_qp_PISA>
   114.829

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   495.702

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.1107070

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9281750

> <r_qp_QPpolrz>
    14.138

> <r_qp_QPlogPC16>
     4.544

> <r_qp_QPlogPoct>
     8.202

> <r_qp_QPlogPw>
     6.539

> <r_qp_QPlogPo/w>
    -0.459

> <r_qp_QPlogS>
     0.248

> <r_qp_CIQPlogS>
    -0.163

> <r_qp_QPlogHERG>
    -3.242

> <r_qp_QPPCaco>
   771.080

> <r_qp_QPlogBB>
    -0.402

> <r_qp_QPPMDCK>
   373.523

> <r_qp_QPlogKp>
    -3.174

> <r_qp_IP(eV)>
     9.698

> <r_qp_EA(eV)>
     1.598

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -1.256

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.932

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.207

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
10

> <r_qp_Jm>
163.961956

$$$$
LBS_UY_236
                    3D
 Structure written by MMmdl.
 43 44  0  0  1  0            999 V2000
    1.1570    0.8500   -0.5860 C   0  0  1  0  0  0
    1.1530    0.7350   -2.1340 C   0  0  0  0  0  0
    2.0470    0.2470   -2.5300 H   0  0  0  0  0  0
    1.1050    1.7300   -2.5920 H   0  0  0  0  0  0
    0.3000    0.1650   -2.5130 H   0  0  0  0  0  0
   -0.1400    1.5940   -0.1550 C   0  0  0  0  0  0
   -0.2090    2.5590   -0.6740 H   0  0  0  0  0  0
   -0.1160    1.8310    0.9160 H   0  0  0  0  0  0
   -1.4130    0.7880   -0.4320 C   0  0  0  0  0  0
   -1.5780    0.7320   -1.5130 H   0  0  0  0  0  0
   -2.2730    1.3370   -0.0270 H   0  0  0  0  0  0
   -1.3580   -0.6160    0.1920 C   0  0  1  0  0  0
   -2.6080   -1.4320   -0.1230 C   0  0  0  0  0  0
   -3.4310   -1.8380    0.8600 C   0  0  0  0  0  0
   -4.3240   -2.4200    0.6520 H   0  0  0  0  0  0
   -3.2340   -1.6000    1.9010 H   0  0  0  0  0  0
   -2.9050   -1.7810   -1.5570 C   0  0  0  0  0  0
   -2.0930   -2.3700   -1.9920 H   0  0  0  0  0  0
   -3.0460   -0.8780   -2.1580 H   0  0  0  0  0  0
   -3.8200   -2.3760   -1.6510 H   0  0  0  0  0  0
   -1.3290   -0.4620    1.2810 H   0  0  0  0  0  0
   -0.0620   -1.3720   -0.1790 C   0  0  0  0  0  0
   -0.0650   -1.6640   -1.2350 H   0  0  0  0  0  0
   -0.0560   -2.3000    0.4060 H   0  0  0  0  0  0
    1.2080   -0.5480    0.1300 C   0  0  2  0  0  0
    1.2060   -0.3480    1.5600 O   0  0  0  0  0  0
    1.6740    0.5070    1.7270 H   0  0  0  0  0  0
    2.5240   -1.3070   -0.2260 C   0  0  2  0  0  0
    2.5340   -1.5150   -1.3030 H   0  0  0  0  0  0
    2.6600   -2.6640    0.4810 C   0  0  0  0  0  0
    1.8830   -3.3620    0.1560 H   0  0  0  0  0  0
    2.6000   -2.5630    1.5690 H   0  0  0  0  0  0
    3.6240   -3.1280    0.2410 H   0  0  0  0  0  0
    3.7700   -0.4580    0.1080 C   0  0  0  0  0  0
    4.6700   -0.9600   -0.2680 H   0  0  0  0  0  0
    3.8920   -0.3920    1.1970 H   0  0  0  0  0  0
    3.7210    0.9580   -0.4720 C   0  0  0  0  0  0
    3.8830    0.9180   -1.5540 H   0  0  0  0  0  0
    4.5610    1.5260   -0.0540 H   0  0  0  0  0  0
    2.4060    1.6750   -0.1510 C   0  0  2  0  0  0
    2.3920    2.6660   -0.6200 H   0  0  0  0  0  0
    2.3600    1.8710    1.2740 O   0  0  0  0  0  0
    3.0560    2.5190    1.4920 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 34  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
101

> <s_m_entry_name>
ConMedNP_fragmentlike.101

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   238.369

> <r_qp_dipole>
     4.446

> <r_qp_SASA>
   470.458

> <r_qp_FOSA>
   394.875

> <r_qp_FISA>
    44.847

> <r_qp_PISA>
    30.735

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   853.899

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.450

> <r_qp_dip^2/V>
   0.0231460

> <r_qp_ACxDN^.5/SA>
   0.0073650

> <r_qp_glob>
   0.9252280

> <r_qp_QPpolrz>
    26.386

> <r_qp_QPlogPC16>
     7.499

> <r_qp_QPlogPoct>
    12.453

> <r_qp_QPlogPw>
     6.046

> <r_qp_QPlogPo/w>
     3.125

> <r_qp_QPlogS>
    -3.294

> <r_qp_CIQPlogS>
    -2.895

> <r_qp_QPlogHERG>
    -2.888

> <r_qp_QPPCaco>
  3720.623

> <r_qp_QPlogBB>
     0.033

> <r_qp_QPPMDCK>
  2047.001

> <r_qp_QPlogKp>
    -1.950

> <r_qp_IP(eV)>
     9.677

> <r_qp_EA(eV)>
    -1.219

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.264

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    30.098

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
1.359512

$$$$
LBS_UY_238
                    3D
 Structure written by MMmdl.
 43 44  0  0  1  0            999 V2000
    1.1380    0.8150   -0.5350 C   0  0  1  0  0  0
    0.9600    0.7910   -2.0820 C   0  0  0  0  0  0
    1.7920    0.3010   -2.5950 H   0  0  0  0  0  0
    0.8900    1.8090   -2.4840 H   0  0  0  0  0  0
    0.0530    0.2690   -2.3960 H   0  0  0  0  0  0
   -0.0490    1.6170    0.0680 C   0  0  0  0  0  0
   -0.1010    2.6180   -0.3770 H   0  0  0  0  0  0
    0.1100    1.7720    1.1430 H   0  0  0  0  0  0
   -1.4010    0.9240   -0.1320 C   0  0  0  0  0  0
   -1.6750    0.9710   -1.1920 H   0  0  0  0  0  0
   -2.1720    1.4940    0.4010 H   0  0  0  0  0  0
   -1.3960   -0.5290    0.3700 C   0  0  1  0  0  0
   -2.7260   -1.2280    0.1040 C   0  0  0  0  0  0
   -3.5080   -1.6280    1.1210 C   0  0  0  0  0  0
   -4.4570   -2.1260    0.9470 H   0  0  0  0  0  0
   -3.2230   -1.4690    2.1570 H   0  0  0  0  0  0
   -3.1490   -1.4640   -1.3210 C   0  0  0  0  0  0
   -2.4290   -2.1020   -1.8420 H   0  0  0  0  0  0
   -3.2400   -0.5200   -1.8650 H   0  0  0  0  0  0
   -4.1220   -1.9640   -1.3800 H   0  0  0  0  0  0
   -1.2700   -0.4690    1.4620 H   0  0  0  0  0  0
   -0.1930   -1.3410   -0.1660 C   0  0  0  0  0  0
   -0.3060   -1.5600   -1.2330 H   0  0  0  0  0  0
   -0.2060   -2.3070    0.3540 H   0  0  0  0  0  0
    1.1560   -0.6270    0.0880 C   0  0  2  0  0  0
    1.2460   -0.5270    1.5240 O   0  0  0  0  0  0
    2.1460   -0.2870    1.7900 H   0  0  0  0  0  0
    2.3790   -1.4450   -0.4300 C   0  0  2  0  0  0
    2.2730   -1.5880   -1.5120 H   0  0  0  0  0  0
    2.4850   -2.8470    0.1880 C   0  0  0  0  0  0
    1.6320   -3.4720   -0.0920 H   0  0  0  0  0  0
    2.5380   -2.8060    1.2810 H   0  0  0  0  0  0
    3.3850   -3.3590   -0.1700 H   0  0  0  0  0  0
    3.7100   -0.7010   -0.1820 C   0  0  0  0  0  0
    4.5250   -1.2320   -0.6890 H   0  0  0  0  0  0
    3.9610   -0.7210    0.8860 H   0  0  0  0  0  0
    3.7020    0.7480   -0.6580 C   0  0  0  0  0  0
    3.7770    0.7800   -1.7520 H   0  0  0  0  0  0
    4.6120    1.2510   -0.3060 H   0  0  0  0  0  0
    2.4740    1.5330   -0.1860 C   0  0  1  0  0  0
    2.5430    1.6820    0.8980 H   0  0  0  0  0  0
    2.5080    2.8320   -0.7750 O   0  0  0  0  0  0
    3.3390    3.2590   -0.5040 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 34  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
102

> <s_m_entry_name>
ConMedNP_fragmentlike.102

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   238.369

> <r_qp_dipole>
     3.049

> <r_qp_SASA>
   472.071

> <r_qp_FOSA>
   386.486

> <r_qp_FISA>
    54.899

> <r_qp_PISA>
    30.686

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   857.580

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.450

> <r_qp_dip^2/V>
   0.0108370

> <r_qp_ACxDN^.5/SA>
   0.0073400

> <r_qp_glob>
   0.9247150

> <r_qp_QPpolrz>
    26.533

> <r_qp_QPlogPC16>
     7.601

> <r_qp_QPlogPoct>
    12.385

> <r_qp_QPlogPw>
     6.118

> <r_qp_QPlogPo/w>
     3.079

> <r_qp_QPlogS>
    -3.322

> <r_qp_CIQPlogS>
    -2.895

> <r_qp_QPlogHERG>
    -2.897

> <r_qp_QPPCaco>
  2987.421

> <r_qp_QPlogBB>
    -0.045

> <r_qp_QPPMDCK>
  1614.690

> <r_qp_QPlogKp>
    -2.135

> <r_qp_IP(eV)>
     9.729

> <r_qp_EA(eV)>
    -1.175

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.273

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    34.901

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.831592

$$$$
UB_MBA_50
                    3D
 Structure written by MMmdl.
 43 44  0  0  1  0            999 V2000
    1.2990    0.7060   -0.2940 C   0  0  1  0  0  0
    1.2400    0.5160   -1.7890 C   0  0  0  0  0  0
    2.1260   -0.0300   -2.1220 H   0  0  0  0  0  0
    1.2080    1.4920   -2.2800 H   0  0  0  0  0  0
    0.3430   -0.0520   -2.0490 H   0  0  0  0  0  0
    0.0000    1.5000    0.1500 C   0  0  0  0  0  0
    0.0000    2.4150   -0.4430 H   0  0  0  0  0  0
    0.0000    1.7540    1.2100 H   0  0  0  0  0  0
   -1.2990    0.7500   -0.1500 C   0  0  0  0  0  0
   -2.1670    1.2510   -0.5510 H   0  0  0  0  0  0
   -1.2990   -0.7500    0.1500 C   0  0  0  0  0  0
   -2.4910   -1.4380    0.7000 C   0  0  0  0  0  0
   -3.6060   -0.4400    0.8870 C   0  0  0  0  0  0
   -4.4850   -0.9480    1.2930 H   0  0  0  0  0  0
   -3.8570    0.0100   -0.0770 H   0  0  0  0  0  0
   -3.2830    0.3410    1.5800 H   0  0  0  0  0  0
   -2.2390   -1.8880    1.6640 H   0  0  0  0  0  0
   -2.9360   -2.5160   -0.2560 C   0  0  0  0  0  0
   -2.1270   -3.2390   -0.3910 H   0  0  0  0  0  0
   -3.1870   -2.0660   -1.2200 H   0  0  0  0  0  0
   -3.8140   -3.0230    0.1500 H   0  0  0  0  0  0
    0.0000   -1.5000   -0.1500 C   0  0  0  0  0  0
    0.0000   -1.7540   -1.2100 H   0  0  0  0  0  0
    0.0000   -2.4150    0.4430 H   0  0  0  0  0  0
    1.2990   -0.7060    0.2940 C   0  0  1  0  0  0
    1.2560   -0.5690    1.3750 H   0  0  0  0  0  0
    2.5980   -1.5000    0.1470 C   0  0  2  0  0  0
    2.5980   -2.0940   -1.1400 O   0  0  0  0  0  0
    2.5980   -1.3760   -1.7960 H   0  0  0  0  0  0
    2.5980   -2.4870    1.2870 C   0  0  0  0  0  0
    1.6900   -3.0940    1.2440 H   0  0  0  0  0  0
    2.6300   -1.9470    2.2370 H   0  0  0  0  0  0
    3.4740   -3.1360    1.2080 H   0  0  0  0  0  0
    3.8970   -0.7060    0.2940 C   0  0  0  0  0  0
    4.6890   -1.2710   -0.1970 H   0  0  0  0  0  0
    4.1170   -0.6230    1.3580 H   0  0  0  0  0  0
    3.8970    0.7060   -0.2940 C   0  0  0  0  0  0
    4.1170    0.6230   -1.3580 H   0  0  0  0  0  0
    4.6890    1.2710    0.1970 H   0  0  0  0  0  0
    2.5980    1.5000   -0.1470 C   0  0  1  0  0  0
    2.5980    2.5160   -1.1360 O   0  0  0  0  0  0
    1.7720    3.0190   -1.0410 H   0  0  0  0  0  0
    2.5980    1.9570    0.8430 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 27 34  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
103

> <s_m_entry_name>
ConMedNP_fragmentlike.103

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   238.369

> <r_qp_dipole>
     2.722

> <r_qp_SASA>
   477.419

> <r_qp_FOSA>
   397.407

> <r_qp_FISA>
    60.981

> <r_qp_PISA>
    19.030

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   848.153

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.450

> <r_qp_dip^2/V>
   0.0087390

> <r_qp_ACxDN^.5/SA>
   0.0072570

> <r_qp_glob>
   0.9076440

> <r_qp_QPpolrz>
    26.045

> <r_qp_QPlogPC16>
     7.354

> <r_qp_QPlogPoct>
    12.150

> <r_qp_QPlogPw>
     6.093

> <r_qp_QPlogPo/w>
     2.958

> <r_qp_QPlogS>
    -3.415

> <r_qp_CIQPlogS>
    -3.024

> <r_qp_QPlogHERG>
    -3.117

> <r_qp_QPPCaco>
  2615.877

> <r_qp_QPlogBB>
    -0.111

> <r_qp_QPPMDCK>
  1398.766

> <r_qp_QPlogKp>
    -2.288

> <r_qp_IP(eV)>
     8.452

> <r_qp_EA(eV)>
    -0.022

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.243

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    34.677

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.471658

$$$$
LBS_UY_235_1
                    3D
 Structure written by MMmdl.
 41 42  0  0  1  0            999 V2000
    1.1500    0.8440   -0.3370 C   0  0  1  0  0  0
    1.1350    0.9380   -1.8820 C   0  0  0  0  0  0
    2.0250    0.4990   -2.3420 H   0  0  0  0  0  0
    1.1070    1.9870   -2.2010 H   0  0  0  0  0  0
    0.2720    0.4380   -2.3300 H   0  0  0  0  0  0
   -0.1230    1.5290    0.2170 C   0  0  0  0  0  0
   -0.2020    2.5550   -0.1660 H   0  0  0  0  0  0
   -0.0590    1.6270    1.3090 H   0  0  0  0  0  0
   -1.4040    0.7670   -0.1390 C   0  0  0  0  0  0
   -1.5980    0.8750   -1.2120 H   0  0  0  0  0  0
   -2.2520    1.2460    0.3670 H   0  0  0  0  0  0
   -1.3370   -0.7170    0.2600 C   0  0  1  0  0  0
   -2.5840   -1.4820   -0.1740 C   0  0  0  0  0  0
   -3.4220   -2.0040    0.7380 C   0  0  0  0  0  0
   -4.3130   -2.5510    0.4460 H   0  0  0  0  0  0
   -3.2410   -1.9000    1.8040 H   0  0  0  0  0  0
   -2.8610   -1.6440   -1.6440 C   0  0  0  0  0  0
   -2.0540   -2.1960   -2.1360 H   0  0  0  0  0  0
   -2.9700   -0.6720   -2.1330 H   0  0  0  0  0  0
   -3.7880   -2.2000   -1.8260 H   0  0  0  0  0  0
   -1.3100   -0.7300    1.3600 H   0  0  0  0  0  0
   -0.0350   -1.4040   -0.2170 C   0  0  0  0  0  0
   -0.0360   -1.5450   -1.3040 H   0  0  0  0  0  0
   -0.0220   -2.4060    0.2300 H   0  0  0  0  0  0
    1.2290   -0.6190    0.2100 C   0  0  2  0  0  0
    1.1830   -0.6120    1.6510 O   0  0  0  0  0  0
    1.8280    0.0170    2.0140 H   0  0  0  0  0  0
    2.5520   -1.3220   -0.2230 C   0  0  2  0  0  0
    2.5800   -1.3900   -1.3180 H   0  0  0  0  0  0
    2.6900   -2.7550    0.3110 C   0  0  0  0  0  0
    1.9240   -3.4120   -0.1110 H   0  0  0  0  0  0
    2.6140   -2.7920    1.4020 H   0  0  0  0  0  0
    3.6610   -3.1790    0.0300 H   0  0  0  0  0  0
    3.7810   -0.5100    0.2400 C   0  0  0  0  0  0
    4.6980   -0.9700   -0.1510 H   0  0  0  0  0  0
    3.8620   -0.5520    1.3340 H   0  0  0  0  0  0
    3.7420    0.9470   -0.1980 C   0  0  0  0  0  0
    3.9250    1.0410   -1.2730 H   0  0  0  0  0  0
    4.5360    1.5030    0.3140 H   0  0  0  0  0  0
    2.4090    1.5870    0.1310 C   0  0  0  0  0  0
    2.3610    2.6690    0.7140 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 34  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  2  0  0  0
M  END
> <s_m_entry_id>
104

> <s_m_entry_name>
ConMedNP_fragmentlike.104

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   236.353

> <r_qp_dipole>
     3.897

> <r_qp_SASA>
   470.293

> <r_qp_FOSA>
   382.935

> <r_qp_FISA>
    56.654

> <r_qp_PISA>
    30.704

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   852.202

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0178230

> <r_qp_ACxDN^.5/SA>
   0.0058470

> <r_qp_glob>
   0.9243260

> <r_qp_QPpolrz>
    26.960

> <r_qp_QPlogPC16>
     7.333

> <r_qp_QPlogPoct>
    11.378

> <r_qp_QPlogPw>
     5.177

> <r_qp_QPlogPo/w>
     3.119

> <r_qp_QPlogS>
    -3.547

> <r_qp_CIQPlogS>
    -2.912

> <r_qp_QPlogHERG>
    -2.903

> <r_qp_QPPCaco>
  2875.098

> <r_qp_QPlogBB>
     0.001

> <r_qp_QPPMDCK>
  1549.171

> <r_qp_QPlogKp>
    -2.263

> <r_qp_IP(eV)>
     9.853

> <r_qp_EA(eV)>
    -0.529

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.340

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    39.230

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.365981

$$$$
BNG_UY_749
                    3D
 Structure written by MMmdl.
 17 17  0  0  1  0            999 V2000
    1.0660    0.7660    0.0050 C   0  0  0  0  0  0
    1.9380    1.3390   -0.3010 H   0  0  0  0  0  0
   -0.1780    1.3970    0.1070 C   0  0  0  0  0  0
   -1.2930    0.6520    0.5010 C   0  0  0  0  0  0
   -2.2770    1.1000    0.5930 H   0  0  0  0  0  0
   -1.1640   -0.7120    0.7900 C   0  0  0  0  0  0
   -2.0420   -1.2730    1.0940 H   0  0  0  0  0  0
    0.0820   -1.3220    0.6830 C   0  0  0  0  0  0
    0.2520   -2.6480    0.9550 O   0  0  0  0  0  0
   -0.6050   -3.0270    1.2130 H   0  0  0  0  0  0
    1.1990   -0.5930    0.2920 C   0  0  0  0  0  0
    2.1670   -1.0780    0.2120 H   0  0  0  0  0  0
   -0.1700    2.7300   -0.2020 O   0  0  0  0  0  0
   -1.4110    3.4200   -0.1150 C   0  0  0  0  0  0
   -1.2330    4.4640   -0.3920 H   0  0  0  0  0  0
   -1.7980    3.4080    0.9090 H   0  0  0  0  0  0
   -2.1420    3.0090   -0.8200 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 11  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
M  END
> <s_m_entry_id>
105

> <s_m_entry_name>
ConMedNP_fragmentlike.105

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   124.139

> <r_qp_dipole>
     2.912

> <r_qp_SASA>
   312.020

> <r_qp_FOSA>
    92.664

> <r_qp_FISA>
    54.423

> <r_qp_PISA>
   164.933

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   475.294

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     1.500

> <r_qp_dip^2/V>
   0.0178380

> <r_qp_ACxDN^.5/SA>
   0.0048070

> <r_qp_glob>
   0.9439700

> <r_qp_QPpolrz>
    13.158

> <r_qp_QPlogPC16>
     4.637

> <r_qp_QPlogPoct>
     6.050

> <r_qp_QPlogPw>
     4.463

> <r_qp_QPlogPo/w>
     1.223

> <r_qp_QPlogS>
    -0.864

> <r_qp_CIQPlogS>
    -1.463

> <r_qp_QPlogHERG>
    -3.225

> <r_qp_QPPCaco>
  3018.613

> <r_qp_QPlogBB>
     0.036

> <r_qp_QPPMDCK>
  1632.921

> <r_qp_QPlogKp>
    -1.749

> <r_qp_IP(eV)>
     8.740

> <r_qp_EA(eV)>
    -0.183

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.465

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.387

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    30.700

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
9

> <r_qp_Jm>
176.402392

$$$$
EDO_UY_073
                    3D
 Structure written by MMmdl.
 15 15  0  0  1  0            999 V2000
    1.2180    0.6420    0.0260 C   0  0  0  0  0  0
    0.1910    1.1110    0.8500 C   0  0  0  0  0  0
    0.3200    2.0030    1.4580 H   0  0  0  0  0  0
   -1.0260    0.4260    0.8970 C   0  0  0  0  0  0
   -1.8200    0.7950    1.5390 H   0  0  0  0  0  0
   -1.1990   -0.7180    0.1200 C   0  0  0  0  0  0
   -2.3700   -1.4180    0.1360 O   0  0  0  0  0  0
   -2.9890   -0.9830    0.7450 H   0  0  0  0  0  0
   -0.1770   -1.1870   -0.7010 C   0  0  0  0  0  0
   -0.3280   -2.0800   -1.3010 H   0  0  0  0  0  0
    1.0390   -0.5050   -0.7500 C   0  0  0  0  0  0
    1.8370   -0.8710   -1.3920 H   0  0  0  0  0  0
    2.4920    1.3710   -0.0150 C   0  0  0  0  0  0
    3.4280    1.0060   -0.7180 O   0  0  0  0  0  0
    2.5720    2.2690    0.6210 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
M  END
> <s_m_entry_id>
106

> <s_m_entry_name>
ConMedNP_fragmentlike.106

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   122.123

> <r_qp_dipole>
     4.881

> <r_qp_SASA>
   312.528

> <r_qp_FOSA>
    18.477

> <r_qp_FISA>
   130.594

> <r_qp_PISA>
   163.457

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   469.012

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0507940

> <r_qp_ACxDN^.5/SA>
   0.0087990

> <r_qp_glob>
   0.9341120

> <r_qp_QPpolrz>
    12.893

> <r_qp_QPlogPC16>
     4.979

> <r_qp_QPlogPoct>
     7.443

> <r_qp_QPlogPw>
     6.203

> <r_qp_QPlogPo/w>
     1.347

> <r_qp_QPlogS>
    -0.929

> <r_qp_CIQPlogS>
    -1.097

> <r_qp_QPlogHERG>
    -3.378

> <r_qp_QPPCaco>
   572.113

> <r_qp_QPlogBB>
    -0.555

> <r_qp_QPPMDCK>
   270.531

> <r_qp_QPlogKp>
    -3.159

> <r_qp_IP(eV)>
     9.548

> <r_qp_EA(eV)>
     0.469

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.644

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.188

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.208

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
9

> <r_qp_Jm>
11.918424

$$$$
LBS_UY_122
                    3D
 Structure written by MMmdl.
 17 18  0  0  1  0            999 V2000
    1.0920    0.7390    0.2140 C   0  0  0  0  0  0
    2.0350    1.2770    0.1490 H   0  0  0  0  0  0
   -0.0860    1.3600   -0.1920 C   0  0  0  0  0  0
   -0.0790    2.3740   -0.5730 H   0  0  0  0  0  0
   -1.2810    0.6310   -0.0910 C   0  0  0  0  0  0
   -1.2480   -0.7300    0.4270 C   0  0  0  0  0  0
    0.0100   -1.2660    0.8130 C   0  0  0  0  0  0
    0.0980   -2.2730    1.2060 H   0  0  0  0  0  0
    1.0980   -0.5090    0.6860 O   0  0  0  0  0  0
   -2.6020    0.9220   -0.3930 C   0  0  0  0  0  0
   -2.9680    1.8500   -0.7970 H   0  0  0  0  0  0
   -3.3480   -0.1740   -0.0890 C   0  0  0  0  0  0
   -4.4170   -0.2430   -0.2190 H   0  0  0  0  0  0
   -2.5660   -1.1710    0.4010 C   0  0  0  0  0  0
   -3.0280   -2.4760    0.8260 C   0  0  0  0  0  0
   -2.2710   -3.1820    1.2030 H   0  0  0  0  0  0
   -4.2130   -2.7830    0.7690 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  9  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5 10  2  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
M  END
> <s_m_entry_id>
107

> <s_m_entry_name>
ConMedNP_fragmentlike.107

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   146.145

> <r_qp_dipole>
     7.234

> <r_qp_SASA>
   324.946

> <r_qp_FOSA>
    14.103

> <r_qp_FISA>
    76.886

> <r_qp_PISA>
   233.957

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   510.636

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.1024710

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9508130

> <r_qp_QPpolrz>
    15.874

> <r_qp_QPlogPC16>
     5.521

> <r_qp_QPlogPoct>
     7.516

> <r_qp_QPlogPw>
     4.857

> <r_qp_QPlogPo/w>
     1.233

> <r_qp_QPlogS>
    -1.694

> <r_qp_CIQPlogS>
    -1.556

> <r_qp_QPlogHERG>
    -3.444

> <r_qp_QPPCaco>
  1848.379

> <r_qp_QPlogBB>
    -0.064

> <r_qp_QPPMDCK>
   960.991

> <r_qp_QPlogKp>
    -2.016

> <r_qp_IP(eV)>
     8.450

> <r_qp_EA(eV)>
     1.359

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.611

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.632

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    44.314

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
175.923313

$$$$
OTH_xx_011
                    3D
 Structure written by MMmdl.
 12 11  0  0  1  0            999 V2000
    0.0680   -0.0420    0.0740 C   0  0  0  0  0  0
    1.8660    0.0100   -0.0640 S   0  0  0  0  0  0
    2.4460   -0.5210    1.8800 S   0  0  0  0  0  0
    1.9750    0.5390    2.7520 O   0  0  0  0  0  0
    1.9950   -1.8860    2.0830 O   0  0  0  0  0  0
    4.2150   -0.5380    1.9920 C   0  0  0  0  0  0
    4.4920   -0.8160    3.0120 H   0  0  0  0  0  0
    4.5920    0.4600    1.7620 H   0  0  0  0  0  0
    4.6060   -1.2710    1.2850 H   0  0  0  0  0  0
   -0.2760    0.6710    0.8270 H   0  0  0  0  0  0
   -0.2620   -1.0460    0.3530 H   0  0  0  0  0  0
   -0.3800    0.2200   -0.8880 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
M  END
> <s_m_entry_id>
108

> <s_m_entry_name>
ConMedNP_fragmentlike.108

> <i_qp_#stars>
8

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   126.188

> <r_qp_dipole>
     3.187

> <r_qp_SASA>
   296.531

> <r_qp_FOSA>
   176.691

> <r_qp_FISA>
    77.065

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
    42.776

> <r_qp_volume>
   432.857

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0234670

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9332340

> <r_qp_QPpolrz>
    10.527

> <r_qp_QPlogPC16>
     3.100

> <r_qp_QPlogPoct>
     5.178

> <r_qp_QPlogPw>
     4.691

> <r_qp_QPlogPo/w>
    -0.132

> <r_qp_QPlogS>
     0.326

> <r_qp_CIQPlogS>
     0.103

> <r_qp_QPlogHERG>
    -2.612

> <r_qp_QPPCaco>
  1841.168

> <r_qp_QPlogBB>
     0.018

> <r_qp_QPPMDCK>
  1641.383

> <r_qp_QPlogKp>
    -2.844

> <r_qp_IP(eV)>
     9.878

> <r_qp_EA(eV)>
     2.039

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -1.238

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.615

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    39.093

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
0

> <i_qp_#in34>
0

> <i_qp_#in56>
0

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
6

> <r_qp_Jm>
310.094529

$$$$
RDC_0101
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.3350    0.8330    0.5080 C   0  0  1  0  0  0
    2.0970    1.2730    1.1570 H   0  0  0  0  0  0
   -0.1150    1.3280    0.8820 C   0  0  0  0  0  0
   -1.1750    0.7030    0.0470 C   0  0  0  0  0  0
   -2.2050    0.9720    0.2370 H   0  0  0  0  0  0
   -0.7700   -0.1480   -0.9130 C   0  0  0  0  0  0
   -1.7080   -0.8470   -1.8440 C   0  0  0  0  0  0
   -2.7520   -0.5790   -1.6500 H   0  0  0  0  0  0
   -1.6130   -1.9320   -1.7350 H   0  0  0  0  0  0
   -1.4800   -0.5810   -2.8820 H   0  0  0  0  0  0
    0.7110   -0.4320   -1.0570 C   0  0  2  0  0  0
    0.9050   -1.1480   -1.8620 H   0  0  0  0  0  0
    1.3950   -0.7490    0.3370 C   0  0  1  0  0  0
    0.7570   -1.2870    1.0520 H   0  0  0  0  0  0
   -0.4220    2.1350    1.7520 O   0  0  0  0  0  0
    2.8000   -1.3860    0.3020 C   0  0  1  0  0  0
    3.1200   -1.5620    1.3380 H   0  0  0  0  0  0
    2.8000   -2.7560   -0.4330 C   0  0  0  0  0  0
    1.7260   -3.7070    0.1160 C   0  0  0  0  0  0
    0.7180   -3.3310   -0.0820 H   0  0  0  0  0  0
    1.8360   -3.8470    1.1960 H   0  0  0  0  0  0
    1.7950   -4.6910   -0.3610 H   0  0  0  0  0  0
    4.1610   -3.4600   -0.3250 C   0  0  0  0  0  0
    4.9470   -2.9080   -0.8470 H   0  0  0  0  0  0
    4.1210   -4.4560   -0.7800 H   0  0  0  0  0  0
    4.4630   -3.5800    0.7210 H   0  0  0  0  0  0
    2.5940   -2.6020   -1.4990 H   0  0  0  0  0  0
    3.7680   -0.3580   -0.3060 C   0  0  0  0  0  0
    4.7010   -0.8020   -0.6620 H   0  0  0  0  0  0
    4.0690    0.3360    0.4910 H   0  0  0  0  0  0
    3.1150    0.4620   -1.4170 C   0  0  0  0  0  0
    3.1280   -0.0990   -2.3600 H   0  0  0  0  0  0
    3.7210    1.3630   -1.5760 H   0  0  0  0  0  0
    1.6580    0.8420   -1.0530 C   0  0  2  0  0  0
    1.2280    2.0560   -1.8730 C   0  0  0  0  0  0
    0.1970    2.3640   -1.6810 H   0  0  0  0  0  0
    1.3100    1.8460   -2.9450 H   0  0  0  0  0  0
    1.8650    2.9180   -1.6480 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 13  1  0  0  0
  1 34  1  0  0  0
  3  4  1  0  0  0
  3 15  2  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 34  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 28  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
M  END
> <s_m_entry_id>
109

> <s_m_entry_name>
ConMedNP_fragmentlike.109

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   218.338

> <r_qp_dipole>
     5.152

> <r_qp_SASA>
   464.588

> <r_qp_FOSA>
   383.039

> <r_qp_FISA>
    52.627

> <r_qp_PISA>
    28.922

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   814.340

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0325920

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9077530

> <r_qp_QPpolrz>
    26.070

> <r_qp_QPlogPC16>
     6.587

> <r_qp_QPlogPoct>
     9.367

> <r_qp_QPlogPw>
     3.141

> <r_qp_QPlogPo/w>
     3.303

> <r_qp_QPlogS>
    -3.811

> <r_qp_CIQPlogS>
    -2.688

> <r_qp_QPlogHERG>
    -3.163

> <r_qp_QPPCaco>
  3139.344

> <r_qp_QPlogBB>
     0.077

> <r_qp_QPPMDCK>
  1703.625

> <r_qp_QPlogKp>
    -2.292

> <r_qp_IP(eV)>
    10.051

> <r_qp_EA(eV)>
     0.172

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.405

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    28.171

> <i_qp_#NandO>
1

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
4

> <i_qp_#in56>
6

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
0.172374

$$$$
BNG_UY_314
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    1.1670    0.7570   -0.0500 C   0  0  0  0  0  0
   -0.1210    1.3820   -0.3870 C   0  0  0  0  0  0
   -0.2250    2.3890   -1.0770 O   0  0  0  0  0  0
   -1.3340    0.7500    0.1420 C   0  0  0  0  0  0
   -1.2070   -0.3910    0.9270 C   0  0  0  0  0  0
   -0.0040   -0.9670    1.2390 O   0  0  0  0  0  0
    1.1420   -0.3870    0.7500 C   0  0  0  0  0  0
    2.3340   -1.0280    1.1080 C   0  0  0  0  0  0
    2.2940   -1.9220    1.7270 H   0  0  0  0  0  0
    3.5670   -0.5280    0.6780 C   0  0  0  0  0  0
    4.8410   -1.2360    1.0340 C   0  0  0  0  0  0
    5.6730   -0.5280    1.1100 H   0  0  0  0  0  0
    5.0800   -1.9830    0.2710 H   0  0  0  0  0  0
    4.7520   -1.7370    2.0040 H   0  0  0  0  0  0
    3.5900    0.6100   -0.1370 C   0  0  0  0  0  0
    4.5460    0.9900   -0.4890 H   0  0  0  0  0  0
    2.3980    1.2510   -0.4940 C   0  0  0  0  0  0
    2.4620    2.3620   -1.2860 O   0  0  0  0  0  0
    3.3850    2.5700   -1.4980 H   0  0  0  0  0  0
   -2.5940    1.2820   -0.1350 C   0  0  0  0  0  0
   -2.7010    2.1740   -0.7480 H   0  0  0  0  0  0
   -3.7250    0.6590    0.3820 C   0  0  0  0  0  0
   -4.9390    1.2080    0.0900 O   0  0  0  0  0  0
   -5.6340    0.6760    0.5120 H   0  0  0  0  0  0
   -3.6150   -0.4840    1.1700 C   0  0  0  0  0  0
   -4.4930   -0.9760    1.5770 H   0  0  0  0  0  0
   -2.3490   -1.0100    1.4420 C   0  0  0  0  0  0
   -2.2550   -1.9020    2.0550 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 17  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
110

> <s_m_entry_name>
ConMedNP_fragmentlike.110

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   242.231

> <r_qp_dipole>
     5.228

> <r_qp_SASA>
   453.973

> <r_qp_FOSA>
    88.207

> <r_qp_FISA>
   138.221

> <r_qp_PISA>
   227.545

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   750.889

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0364000

> <r_qp_ACxDN^.5/SA>
   0.0066080

> <r_qp_glob>
   0.8800740

> <r_qp_QPpolrz>
    24.785

> <r_qp_QPlogPC16>
     7.993

> <r_qp_QPlogPoct>
    11.593

> <r_qp_QPlogPw>
     7.278

> <r_qp_QPlogPo/w>
     2.036

> <r_qp_QPlogS>
    -3.183

> <r_qp_CIQPlogS>
    -3.763

> <r_qp_QPlogHERG>
    -4.558

> <r_qp_QPPCaco>
   484.338

> <r_qp_QPlogBB>
    -0.747

> <r_qp_QPPMDCK>
   225.960

> <r_qp_QPlogKp>
    -3.073

> <r_qp_IP(eV)>
     8.887

> <r_qp_EA(eV)>
     0.681

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.012

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.926

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.163

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.134385

$$$$
BNG_UY_252
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.1840    0.7970    0.1250 C   0  0  0  0  0  0
   -0.0620    1.5530   -0.0120 C   0  0  0  0  0  0
   -0.0620    2.7370   -0.3290 O   0  0  0  0  0  0
   -1.3090    0.8330    0.2470 C   0  0  0  0  0  0
   -1.2410   -0.5120    0.6040 C   0  0  0  0  0  0
   -0.0660   -1.2110    0.7290 O   0  0  0  0  0  0
    1.1110   -0.5460    0.4890 C   0  0  0  0  0  0
    2.2850   -1.2900    0.6260 C   0  0  0  0  0  0
    2.2350   -2.3390    0.9100 H   0  0  0  0  0  0
    3.5250   -0.6890    0.4000 C   0  0  0  0  0  0
    4.4280   -1.2810    0.5110 H   0  0  0  0  0  0
    3.5800    0.6550    0.0360 C   0  0  0  0  0  0
    4.7700    1.2800   -0.1940 O   0  0  0  0  0  0
    5.4930    0.6450   -0.0620 H   0  0  0  0  0  0
    2.4180    1.4060   -0.1040 C   0  0  0  0  0  0
    2.4800    2.4540   -0.3880 H   0  0  0  0  0  0
   -2.5430    1.4800    0.1380 C   0  0  0  0  0  0
   -2.5930    2.5310   -0.1400 H   0  0  0  0  0  0
   -3.7190    0.7720    0.3900 C   0  0  0  0  0  0
   -4.6740    1.2820    0.3040 H   0  0  0  0  0  0
   -3.6450   -0.5730    0.7460 C   0  0  0  0  0  0
   -4.7680   -1.3040    1.0010 O   0  0  0  0  0  0
   -5.5480   -0.7350    0.8900 H   0  0  0  0  0  0
   -2.4170   -1.2200    0.8550 C   0  0  0  0  0  0
   -2.3800   -2.2690    1.1340 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 15  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 15  2  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 24  2  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
111

> <s_m_entry_name>
ConMedNP_fragmentlike.111

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     2.914

> <r_qp_SASA>
   425.194

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   154.220

> <r_qp_PISA>
   270.975

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   694.593

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0122270

> <r_qp_ACxDN^.5/SA>
   0.0133040

> <r_qp_glob>
   0.8920680

> <r_qp_QPpolrz>
    22.947

> <r_qp_QPlogPC16>
     8.149

> <r_qp_QPlogPoct>
    12.783

> <r_qp_QPlogPw>
    10.063

> <r_qp_QPlogPo/w>
     1.188

> <r_qp_QPlogS>
    -2.375

> <r_qp_CIQPlogS>
    -3.099

> <r_qp_QPlogHERG>
    -4.571

> <r_qp_QPPCaco>
   341.532

> <r_qp_QPlogBB>
    -0.849

> <r_qp_QPPMDCK>
   154.898

> <r_qp_QPlogKp>
    -3.215

> <r_qp_IP(eV)>
     9.014

> <r_qp_EA(eV)>
     0.791

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.313

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.244

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.522

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.577845

$$$$
BNG_UY_311
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.2180    0.8190    0.1430 C   0  0  0  0  0  0
   -0.0360    1.5710   -0.0100 C   0  0  0  0  0  0
   -0.0820    2.7570   -0.3130 O   0  0  0  0  0  0
   -1.2890    0.8420    0.2160 C   0  0  0  0  0  0
   -1.2290   -0.5040    0.5590 C   0  0  0  0  0  0
   -0.0580   -1.1990    0.7000 O   0  0  0  0  0  0
    1.1250   -0.5310    0.4920 C   0  0  0  0  0  0
    2.2820   -1.3010    0.6530 C   0  0  0  0  0  0
    2.2050   -2.3510    0.9250 H   0  0  0  0  0  0
    3.5370   -0.7260    0.4670 C   0  0  0  0  0  0
    4.4350   -1.3260    0.5920 H   0  0  0  0  0  0
    3.6380    0.6200    0.1190 C   0  0  0  0  0  0
    4.6250    1.0520   -0.0230 H   0  0  0  0  0  0
    2.4820    1.3910   -0.0430 C   0  0  0  0  0  0
    2.6130    2.7070   -0.3840 O   0  0  0  0  0  0
    3.5500    2.9390   -0.4730 H   0  0  0  0  0  0
   -2.5210    1.4870    0.0890 C   0  0  0  0  0  0
   -2.5750    2.5390   -0.1790 H   0  0  0  0  0  0
   -3.6910    0.7680    0.3100 C   0  0  0  0  0  0
   -4.8750    1.4310    0.1770 O   0  0  0  0  0  0
   -5.6030    0.8140    0.3570 H   0  0  0  0  0  0
   -3.6480   -0.5810    0.6540 C   0  0  0  0  0  0
   -4.5570   -1.1490    0.8280 H   0  0  0  0  0  0
   -2.4100   -1.2170    0.7780 C   0  0  0  0  0  0
   -2.3680   -2.2700    1.0470 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 14  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
112

> <s_m_entry_name>
ConMedNP_fragmentlike.112

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     4.759

> <r_qp_SASA>
   421.502

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   138.276

> <r_qp_PISA>
   283.226

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   690.688

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0327880

> <r_qp_ACxDN^.5/SA>
   0.0071170

> <r_qp_glob>
   0.8965060

> <r_qp_QPpolrz>
    22.908

> <r_qp_QPlogPC16>
     7.891

> <r_qp_QPlogPoct>
    11.008

> <r_qp_QPlogPw>
     7.579

> <r_qp_QPlogPo/w>
     1.731

> <r_qp_QPlogS>
    -2.609

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.557

> <r_qp_QPPCaco>
   483.759

> <r_qp_QPlogBB>
    -0.704

> <r_qp_QPPMDCK>
   225.669

> <r_qp_QPlogKp>
    -2.878

> <r_qp_IP(eV)>
     8.917

> <r_qp_EA(eV)>
     0.708

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.140

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.129

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.162

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.727817

$$$$
BNG_UY_311
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.2180    0.8190    0.1430 C   0  0  0  0  0  0
   -0.0360    1.5710   -0.0100 C   0  0  0  0  0  0
   -0.0820    2.7570   -0.3130 O   0  0  0  0  0  0
   -1.2890    0.8420    0.2160 C   0  0  0  0  0  0
   -1.2290   -0.5040    0.5590 C   0  0  0  0  0  0
   -0.0580   -1.1990    0.7000 O   0  0  0  0  0  0
    1.1250   -0.5310    0.4920 C   0  0  0  0  0  0
    2.2820   -1.3010    0.6530 C   0  0  0  0  0  0
    2.2050   -2.3510    0.9250 H   0  0  0  0  0  0
    3.5370   -0.7260    0.4670 C   0  0  0  0  0  0
    4.4350   -1.3260    0.5920 H   0  0  0  0  0  0
    3.6380    0.6200    0.1190 C   0  0  0  0  0  0
    4.6250    1.0520   -0.0230 H   0  0  0  0  0  0
    2.4820    1.3910   -0.0430 C   0  0  0  0  0  0
    2.6130    2.7070   -0.3840 O   0  0  0  0  0  0
    3.5500    2.9390   -0.4730 H   0  0  0  0  0  0
   -2.5210    1.4870    0.0890 C   0  0  0  0  0  0
   -2.5750    2.5390   -0.1790 H   0  0  0  0  0  0
   -3.6910    0.7680    0.3100 C   0  0  0  0  0  0
   -4.8750    1.4310    0.1770 O   0  0  0  0  0  0
   -5.6030    0.8140    0.3570 H   0  0  0  0  0  0
   -3.6480   -0.5810    0.6540 C   0  0  0  0  0  0
   -4.5570   -1.1490    0.8280 H   0  0  0  0  0  0
   -2.4100   -1.2170    0.7780 C   0  0  0  0  0  0
   -2.3680   -2.2700    1.0470 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 14  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
113

> <s_m_entry_name>
ConMedNP_fragmentlike.113

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     4.759

> <r_qp_SASA>
   421.502

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   138.276

> <r_qp_PISA>
   283.226

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   690.688

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0327880

> <r_qp_ACxDN^.5/SA>
   0.0071170

> <r_qp_glob>
   0.8965060

> <r_qp_QPpolrz>
    22.908

> <r_qp_QPlogPC16>
     7.891

> <r_qp_QPlogPoct>
    11.008

> <r_qp_QPlogPw>
     7.579

> <r_qp_QPlogPo/w>
     1.731

> <r_qp_QPlogS>
    -2.609

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.557

> <r_qp_QPPCaco>
   483.759

> <r_qp_QPlogBB>
    -0.704

> <r_qp_QPPMDCK>
   225.669

> <r_qp_QPlogKp>
    -2.878

> <r_qp_IP(eV)>
     8.917

> <r_qp_EA(eV)>
     0.708

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.140

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.129

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.162

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.727817

$$$$
BNG_UY_311
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.2180    0.8190    0.1430 C   0  0  0  0  0  0
   -0.0360    1.5710   -0.0100 C   0  0  0  0  0  0
   -0.0820    2.7570   -0.3130 O   0  0  0  0  0  0
   -1.2890    0.8420    0.2160 C   0  0  0  0  0  0
   -1.2290   -0.5040    0.5590 C   0  0  0  0  0  0
   -0.0580   -1.1990    0.7000 O   0  0  0  0  0  0
    1.1250   -0.5310    0.4920 C   0  0  0  0  0  0
    2.2820   -1.3010    0.6530 C   0  0  0  0  0  0
    2.2050   -2.3510    0.9250 H   0  0  0  0  0  0
    3.5370   -0.7260    0.4670 C   0  0  0  0  0  0
    4.4350   -1.3260    0.5920 H   0  0  0  0  0  0
    3.6380    0.6200    0.1190 C   0  0  0  0  0  0
    4.6250    1.0520   -0.0230 H   0  0  0  0  0  0
    2.4820    1.3910   -0.0430 C   0  0  0  0  0  0
    2.6130    2.7070   -0.3840 O   0  0  0  0  0  0
    3.5500    2.9390   -0.4730 H   0  0  0  0  0  0
   -2.5210    1.4870    0.0890 C   0  0  0  0  0  0
   -2.5750    2.5390   -0.1790 H   0  0  0  0  0  0
   -3.6910    0.7680    0.3100 C   0  0  0  0  0  0
   -4.8750    1.4310    0.1770 O   0  0  0  0  0  0
   -5.6030    0.8140    0.3570 H   0  0  0  0  0  0
   -3.6480   -0.5810    0.6540 C   0  0  0  0  0  0
   -4.5570   -1.1490    0.8280 H   0  0  0  0  0  0
   -2.4100   -1.2170    0.7780 C   0  0  0  0  0  0
   -2.3680   -2.2700    1.0470 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 14  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
114

> <s_m_entry_name>
ConMedNP_fragmentlike.114

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     4.759

> <r_qp_SASA>
   421.502

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   138.276

> <r_qp_PISA>
   283.226

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   690.688

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0327880

> <r_qp_ACxDN^.5/SA>
   0.0071170

> <r_qp_glob>
   0.8965060

> <r_qp_QPpolrz>
    22.908

> <r_qp_QPlogPC16>
     7.891

> <r_qp_QPlogPoct>
    11.008

> <r_qp_QPlogPw>
     7.579

> <r_qp_QPlogPo/w>
     1.731

> <r_qp_QPlogS>
    -2.609

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.557

> <r_qp_QPPCaco>
   483.759

> <r_qp_QPlogBB>
    -0.704

> <r_qp_QPPMDCK>
   225.669

> <r_qp_QPlogKp>
    -2.878

> <r_qp_IP(eV)>
     8.917

> <r_qp_EA(eV)>
     0.708

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.140

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.129

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.162

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.727817

$$$$
PTA_UDS_372
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.2200    0.7320   -0.0430 C   0  0  0  0  0  0
   -0.0170    1.3780   -0.0890 C   0  0  0  0  0  0
   -0.0780    2.4600   -0.1820 H   0  0  0  0  0  0
   -1.1820    0.6240   -0.0120 C   0  0  0  0  0  0
   -2.3710    1.2900   -0.0600 O   0  0  0  0  0  0
   -3.0950    0.6460    0.0030 H   0  0  0  0  0  0
   -1.1300   -0.7630    0.1080 C   0  0  0  0  0  0
   -2.0360   -1.3590    0.1680 H   0  0  0  0  0  0
    0.1120   -1.4010    0.1530 C   0  0  0  0  0  0
    0.1610   -2.4830    0.2470 H   0  0  0  0  0  0
    1.2880   -0.6510    0.0770 C   0  0  0  0  0  0
    2.4650   -1.3510    0.1270 O   0  0  0  0  0  0
    3.6440   -0.6480    0.0550 C   0  0  0  0  0  0
    3.7280    0.7420   -0.0670 C   0  0  0  0  0  0
    2.4680    1.4980   -0.1220 C   0  0  0  0  0  0
    2.4140    2.7180   -0.2280 O   0  0  0  0  0  0
    4.8060   -1.4240    0.1120 C   0  0  0  0  0  0
    4.7360   -2.5050    0.2070 H   0  0  0  0  0  0
    6.0570   -0.8160    0.0480 C   0  0  0  0  0  0
    6.9600   -1.4200    0.0920 H   0  0  0  0  0  0
    6.1500    0.5700   -0.0740 C   0  0  0  0  0  0
    7.1340    1.0270   -0.1220 H   0  0  0  0  0  0
    4.9880    1.3470   -0.1310 C   0  0  0  0  0  0
    5.1100    2.7020   -0.2500 O   0  0  0  0  0  0
    6.0470    2.9530   -0.2800 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
115

> <s_m_entry_name>
ConMedNP_fragmentlike.115

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     4.765

> <r_qp_SASA>
   420.844

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   138.278

> <r_qp_PISA>
   282.566

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   690.020

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0329020

> <r_qp_ACxDN^.5/SA>
   0.0071290

> <r_qp_glob>
   0.8973280

> <r_qp_QPpolrz>
    22.875

> <r_qp_QPlogPC16>
     7.886

> <r_qp_QPlogPoct>
    10.999

> <r_qp_QPlogPw>
     7.573

> <r_qp_QPlogPo/w>
     1.726

> <r_qp_QPlogS>
    -2.599

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.541

> <r_qp_QPPCaco>
   483.737

> <r_qp_QPlogBB>
    -0.702

> <r_qp_QPPMDCK>
   225.658

> <r_qp_QPlogKp>
    -2.881

> <r_qp_IP(eV)>
     8.922

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.142

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.101

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.172

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.743033

$$$$
PTA_UDS_372
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.2200    0.7320   -0.0430 C   0  0  0  0  0  0
   -0.0170    1.3780   -0.0890 C   0  0  0  0  0  0
   -0.0780    2.4600   -0.1820 H   0  0  0  0  0  0
   -1.1820    0.6240   -0.0120 C   0  0  0  0  0  0
   -2.3710    1.2900   -0.0600 O   0  0  0  0  0  0
   -3.0950    0.6460    0.0030 H   0  0  0  0  0  0
   -1.1300   -0.7630    0.1080 C   0  0  0  0  0  0
   -2.0360   -1.3590    0.1680 H   0  0  0  0  0  0
    0.1120   -1.4010    0.1530 C   0  0  0  0  0  0
    0.1610   -2.4830    0.2470 H   0  0  0  0  0  0
    1.2880   -0.6510    0.0770 C   0  0  0  0  0  0
    2.4650   -1.3510    0.1270 O   0  0  0  0  0  0
    3.6440   -0.6480    0.0550 C   0  0  0  0  0  0
    3.7280    0.7420   -0.0670 C   0  0  0  0  0  0
    2.4680    1.4980   -0.1220 C   0  0  0  0  0  0
    2.4140    2.7180   -0.2280 O   0  0  0  0  0  0
    4.8060   -1.4240    0.1120 C   0  0  0  0  0  0
    4.7360   -2.5050    0.2070 H   0  0  0  0  0  0
    6.0570   -0.8160    0.0480 C   0  0  0  0  0  0
    6.9600   -1.4200    0.0920 H   0  0  0  0  0  0
    6.1500    0.5700   -0.0740 C   0  0  0  0  0  0
    7.1340    1.0270   -0.1220 H   0  0  0  0  0  0
    4.9880    1.3470   -0.1310 C   0  0  0  0  0  0
    5.1100    2.7020   -0.2500 O   0  0  0  0  0  0
    6.0470    2.9530   -0.2800 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
116

> <s_m_entry_name>
ConMedNP_fragmentlike.116

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     4.765

> <r_qp_SASA>
   420.844

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   138.278

> <r_qp_PISA>
   282.566

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   690.020

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0329020

> <r_qp_ACxDN^.5/SA>
   0.0071290

> <r_qp_glob>
   0.8973280

> <r_qp_QPpolrz>
    22.875

> <r_qp_QPlogPC16>
     7.886

> <r_qp_QPlogPoct>
    10.999

> <r_qp_QPlogPw>
     7.573

> <r_qp_QPlogPo/w>
     1.726

> <r_qp_QPlogS>
    -2.599

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.541

> <r_qp_QPPCaco>
   483.737

> <r_qp_QPlogBB>
    -0.702

> <r_qp_QPPMDCK>
   225.658

> <r_qp_QPlogKp>
    -2.881

> <r_qp_IP(eV)>
     8.922

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.142

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.101

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.172

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.743033

$$$$
PTA_UDS_372
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.2200    0.7320   -0.0430 C   0  0  0  0  0  0
   -0.0170    1.3780   -0.0890 C   0  0  0  0  0  0
   -0.0780    2.4600   -0.1820 H   0  0  0  0  0  0
   -1.1820    0.6240   -0.0120 C   0  0  0  0  0  0
   -2.3710    1.2900   -0.0600 O   0  0  0  0  0  0
   -3.0950    0.6460    0.0030 H   0  0  0  0  0  0
   -1.1300   -0.7630    0.1080 C   0  0  0  0  0  0
   -2.0360   -1.3590    0.1680 H   0  0  0  0  0  0
    0.1120   -1.4010    0.1530 C   0  0  0  0  0  0
    0.1610   -2.4830    0.2470 H   0  0  0  0  0  0
    1.2880   -0.6510    0.0770 C   0  0  0  0  0  0
    2.4650   -1.3510    0.1270 O   0  0  0  0  0  0
    3.6440   -0.6480    0.0550 C   0  0  0  0  0  0
    3.7280    0.7420   -0.0670 C   0  0  0  0  0  0
    2.4680    1.4980   -0.1220 C   0  0  0  0  0  0
    2.4140    2.7180   -0.2280 O   0  0  0  0  0  0
    4.8060   -1.4240    0.1120 C   0  0  0  0  0  0
    4.7360   -2.5050    0.2070 H   0  0  0  0  0  0
    6.0570   -0.8160    0.0480 C   0  0  0  0  0  0
    6.9600   -1.4200    0.0920 H   0  0  0  0  0  0
    6.1500    0.5700   -0.0740 C   0  0  0  0  0  0
    7.1340    1.0270   -0.1220 H   0  0  0  0  0  0
    4.9880    1.3470   -0.1310 C   0  0  0  0  0  0
    5.1100    2.7020   -0.2500 O   0  0  0  0  0  0
    6.0470    2.9530   -0.2800 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
117

> <s_m_entry_name>
ConMedNP_fragmentlike.117

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     4.765

> <r_qp_SASA>
   420.844

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   138.278

> <r_qp_PISA>
   282.566

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   690.020

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0329020

> <r_qp_ACxDN^.5/SA>
   0.0071290

> <r_qp_glob>
   0.8973280

> <r_qp_QPpolrz>
    22.875

> <r_qp_QPlogPC16>
     7.886

> <r_qp_QPlogPoct>
    10.999

> <r_qp_QPlogPw>
     7.573

> <r_qp_QPlogPo/w>
     1.726

> <r_qp_QPlogS>
    -2.599

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.541

> <r_qp_QPPCaco>
   483.737

> <r_qp_QPlogBB>
    -0.702

> <r_qp_QPPMDCK>
   225.658

> <r_qp_QPlogKp>
    -2.881

> <r_qp_IP(eV)>
     8.922

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.142

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.101

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.172

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.743033

$$$$
LBS_UY_474
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.1190    0.7440   -0.2920 C   0  0  0  0  0  0
   -0.1440    1.3430   -0.3250 C   0  0  0  0  0  0
   -0.2880    2.3480    0.0660 H   0  0  0  0  0  0
   -1.2280    0.6490   -0.8640 C   0  0  0  0  0  0
   -2.2050    1.1220   -0.8850 H   0  0  0  0  0  0
   -1.0340   -0.6370   -1.3630 C   0  0  0  0  0  0
   -2.0640   -1.3530   -1.8990 O   0  0  0  0  0  0
   -2.8700   -0.8130   -1.8530 H   0  0  0  0  0  0
    0.2220   -1.2360   -1.3320 C   0  0  0  0  0  0
    0.3540   -2.2400   -1.7260 H   0  0  0  0  0  0
    1.3040   -0.5400   -0.7930 C   0  0  0  0  0  0
    2.5110   -1.1880   -0.7930 O   0  0  0  0  0  0
    3.6000   -0.5340   -0.2700 C   0  0  0  0  0  0
    3.5650    0.7560    0.2660 C   0  0  0  0  0  0
    2.2720    1.4570    0.2700 C   0  0  0  0  0  0
    2.1150    2.5880    0.7120 O   0  0  0  0  0  0
    4.7980   -1.2550   -0.3030 C   0  0  0  0  0  0
    4.8190   -2.2580   -0.7220 H   0  0  0  0  0  0
    5.9670   -0.6900    0.2000 C   0  0  0  0  0  0
    6.8970   -1.2520    0.1730 H   0  0  0  0  0  0
    5.9420    0.5960    0.7370 C   0  0  0  0  0  0
    6.8640    1.0190    1.1250 H   0  0  0  0  0  0
    4.7440    1.3170    0.7710 C   0  0  0  0  0  0
    4.7500    2.5750    1.3030 O   0  0  0  0  0  0
    5.6430    2.8060    1.6040 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
118

> <s_m_entry_name>
ConMedNP_fragmentlike.118

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     1.865

> <r_qp_SASA>
   420.765

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   138.332

> <r_qp_PISA>
   282.434

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   689.953

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0050430

> <r_qp_ACxDN^.5/SA>
   0.0071300

> <r_qp_glob>
   0.8974380

> <r_qp_QPpolrz>
    22.871

> <r_qp_QPlogPC16>
     7.886

> <r_qp_QPlogPoct>
    10.615

> <r_qp_QPlogPw>
     7.572

> <r_qp_QPlogPo/w>
     1.725

> <r_qp_QPlogS>
    -2.597

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.538

> <r_qp_QPPCaco>
   483.171

> <r_qp_QPlogBB>
    -0.702

> <r_qp_QPPMDCK>
   225.372

> <r_qp_QPlogKp>
    -2.882

> <r_qp_IP(eV)>
     9.173

> <r_qp_EA(eV)>
     0.614

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.142

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.087

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.182

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.742873

$$$$
OTH_UDS_002
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.4000    0.6320   -0.4300 C   0  0  0  0  0  0
    0.2210    1.3420   -0.6800 C   0  0  0  0  0  0
    0.3030    2.6070   -1.1970 O   0  0  0  0  0  0
   -0.5930    2.9650   -1.3120 H   0  0  0  0  0  0
   -1.0250    0.7760   -0.4090 C   0  0  0  0  0  0
   -1.9460    1.3200   -0.5990 H   0  0  0  0  0  0
   -1.0960   -0.5140    0.1180 C   0  0  0  0  0  0
   -2.0640   -0.9620    0.3320 H   0  0  0  0  0  0
    0.0740   -1.2310    0.3700 C   0  0  0  0  0  0
    0.0120   -2.2360    0.7810 H   0  0  0  0  0  0
    1.3180   -0.6530    0.0940 C   0  0  0  0  0  0
    2.5580   -1.3960    0.3550 C   0  0  0  0  0  0
    3.8280   -0.7260    0.0400 C   0  0  0  0  0  0
    3.7590    0.5680   -0.4830 C   0  0  0  0  0  0
    2.5900    1.2480   -0.7200 O   0  0  0  0  0  0
    2.4880   -2.5290    0.8180 O   0  0  0  0  0  0
    5.0820   -1.3170    0.2370 C   0  0  0  0  0  0
    5.1930   -2.5800    0.7460 O   0  0  0  0  0  0
    6.1280   -2.8330    0.8170 H   0  0  0  0  0  0
    6.2520   -0.6200   -0.0850 C   0  0  0  0  0  0
    7.2320   -1.0660    0.0630 H   0  0  0  0  0  0
    6.1730    0.6700   -0.6060 C   0  0  0  0  0  0
    7.0810    1.2140   -0.8570 H   0  0  0  0  0  0
    4.9290    1.2640   -0.8050 C   0  0  0  0  0  0
    4.8680    2.2700   -1.2120 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 16  2  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 17 18  1  0  0  0
 17 20  2  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
119

> <s_m_entry_name>
ConMedNP_fragmentlike.119

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     2.793

> <r_qp_SASA>
   421.007

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   135.027

> <r_qp_PISA>
   285.980

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   691.934

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0112750

> <r_qp_ACxDN^.5/SA>
   0.0071260

> <r_qp_glob>
   0.8986390

> <r_qp_QPpolrz>
    22.984

> <r_qp_QPlogPC16>
     7.918

> <r_qp_QPlogPoct>
    10.733

> <r_qp_QPlogPw>
     7.574

> <r_qp_QPlogPo/w>
     1.765

> <r_qp_QPlogS>
    -2.598

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.536

> <r_qp_QPPCaco>
   519.326

> <r_qp_QPlogBB>
    -0.672

> <r_qp_QPPMDCK>
   243.654

> <r_qp_QPlogKp>
    -2.809

> <r_qp_IP(eV)>
     8.948

> <r_qp_EA(eV)>
     0.669

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.136

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.880

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.330

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.871249

$$$$
OTH_UDS_002
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.4000    0.6320   -0.4300 C   0  0  0  0  0  0
    0.2210    1.3420   -0.6800 C   0  0  0  0  0  0
    0.3030    2.6070   -1.1970 O   0  0  0  0  0  0
   -0.5930    2.9650   -1.3120 H   0  0  0  0  0  0
   -1.0250    0.7760   -0.4090 C   0  0  0  0  0  0
   -1.9460    1.3200   -0.5990 H   0  0  0  0  0  0
   -1.0960   -0.5140    0.1180 C   0  0  0  0  0  0
   -2.0640   -0.9620    0.3320 H   0  0  0  0  0  0
    0.0740   -1.2310    0.3700 C   0  0  0  0  0  0
    0.0120   -2.2360    0.7810 H   0  0  0  0  0  0
    1.3180   -0.6530    0.0940 C   0  0  0  0  0  0
    2.5580   -1.3960    0.3550 C   0  0  0  0  0  0
    3.8280   -0.7260    0.0400 C   0  0  0  0  0  0
    3.7590    0.5680   -0.4830 C   0  0  0  0  0  0
    2.5900    1.2480   -0.7200 O   0  0  0  0  0  0
    2.4880   -2.5290    0.8180 O   0  0  0  0  0  0
    5.0820   -1.3170    0.2370 C   0  0  0  0  0  0
    5.1930   -2.5800    0.7460 O   0  0  0  0  0  0
    6.1280   -2.8330    0.8170 H   0  0  0  0  0  0
    6.2520   -0.6200   -0.0850 C   0  0  0  0  0  0
    7.2320   -1.0660    0.0630 H   0  0  0  0  0  0
    6.1730    0.6700   -0.6060 C   0  0  0  0  0  0
    7.0810    1.2140   -0.8570 H   0  0  0  0  0  0
    4.9290    1.2640   -0.8050 C   0  0  0  0  0  0
    4.8680    2.2700   -1.2120 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 16  2  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 17 18  1  0  0  0
 17 20  2  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
120

> <s_m_entry_name>
ConMedNP_fragmentlike.120

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     2.793

> <r_qp_SASA>
   421.007

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   135.027

> <r_qp_PISA>
   285.980

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   691.934

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0112750

> <r_qp_ACxDN^.5/SA>
   0.0071260

> <r_qp_glob>
   0.8986390

> <r_qp_QPpolrz>
    22.984

> <r_qp_QPlogPC16>
     7.918

> <r_qp_QPlogPoct>
    10.733

> <r_qp_QPlogPw>
     7.574

> <r_qp_QPlogPo/w>
     1.765

> <r_qp_QPlogS>
    -2.598

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.536

> <r_qp_QPPCaco>
   519.326

> <r_qp_QPlogBB>
    -0.672

> <r_qp_QPPMDCK>
   243.654

> <r_qp_QPlogKp>
    -2.809

> <r_qp_IP(eV)>
     8.948

> <r_qp_EA(eV)>
     0.669

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.136

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.880

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.330

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.871249

$$$$
OTH_UDS_002
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.4000    0.6320   -0.4300 C   0  0  0  0  0  0
    0.2210    1.3420   -0.6800 C   0  0  0  0  0  0
    0.3030    2.6070   -1.1970 O   0  0  0  0  0  0
   -0.5930    2.9650   -1.3120 H   0  0  0  0  0  0
   -1.0250    0.7760   -0.4090 C   0  0  0  0  0  0
   -1.9460    1.3200   -0.5990 H   0  0  0  0  0  0
   -1.0960   -0.5140    0.1180 C   0  0  0  0  0  0
   -2.0640   -0.9620    0.3320 H   0  0  0  0  0  0
    0.0740   -1.2310    0.3700 C   0  0  0  0  0  0
    0.0120   -2.2360    0.7810 H   0  0  0  0  0  0
    1.3180   -0.6530    0.0940 C   0  0  0  0  0  0
    2.5580   -1.3960    0.3550 C   0  0  0  0  0  0
    3.8280   -0.7260    0.0400 C   0  0  0  0  0  0
    3.7590    0.5680   -0.4830 C   0  0  0  0  0  0
    2.5900    1.2480   -0.7200 O   0  0  0  0  0  0
    2.4880   -2.5290    0.8180 O   0  0  0  0  0  0
    5.0820   -1.3170    0.2370 C   0  0  0  0  0  0
    5.1930   -2.5800    0.7460 O   0  0  0  0  0  0
    6.1280   -2.8330    0.8170 H   0  0  0  0  0  0
    6.2520   -0.6200   -0.0850 C   0  0  0  0  0  0
    7.2320   -1.0660    0.0630 H   0  0  0  0  0  0
    6.1730    0.6700   -0.6060 C   0  0  0  0  0  0
    7.0810    1.2140   -0.8570 H   0  0  0  0  0  0
    4.9290    1.2640   -0.8050 C   0  0  0  0  0  0
    4.8680    2.2700   -1.2120 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 16  2  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 17 18  1  0  0  0
 17 20  2  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
M  END
> <s_m_entry_id>
121

> <s_m_entry_name>
ConMedNP_fragmentlike.121

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   228.204

> <r_qp_dipole>
     2.793

> <r_qp_SASA>
   421.007

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   135.027

> <r_qp_PISA>
   285.980

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   691.934

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0112750

> <r_qp_ACxDN^.5/SA>
   0.0071260

> <r_qp_glob>
   0.8986390

> <r_qp_QPpolrz>
    22.984

> <r_qp_QPlogPC16>
     7.918

> <r_qp_QPlogPoct>
    10.733

> <r_qp_QPlogPw>
     7.574

> <r_qp_QPlogPo/w>
     1.765

> <r_qp_QPlogS>
    -2.598

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.536

> <r_qp_QPPCaco>
   519.326

> <r_qp_QPlogBB>
    -0.672

> <r_qp_QPPMDCK>
   243.654

> <r_qp_QPlogKp>
    -2.809

> <r_qp_IP(eV)>
     8.948

> <r_qp_EA(eV)>
     0.669

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.136

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.880

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.330

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.871249

$$$$
Jw_UY_121
                    3D
 Structure written by MMmdl.
 27 29  0  0  1  0            999 V2000
    1.4940    0.6630    0.4260 C   0  0  0  0  0  0
    0.3030    1.2260    0.8840 C   0  0  0  0  0  0
    0.2860    2.2290    1.3040 H   0  0  0  0  0  0
   -0.8810    0.4950    0.7840 C   0  0  0  0  0  0
   -1.8160    0.9260    1.1340 H   0  0  0  0  0  0
   -0.8720   -0.7850    0.2240 C   0  0  0  0  0  0
   -1.8000   -1.3470    0.1420 H   0  0  0  0  0  0
    0.3240   -1.3480   -0.2290 C   0  0  0  0  0  0
    0.3260   -2.3460   -0.6590 H   0  0  0  0  0  0
    1.5130   -0.6310   -0.1140 C   0  0  0  0  0  0
    2.6560   -1.2540   -0.5650 O   0  0  0  0  0  0
    3.8280   -0.7080    0.0550 C   0  0  2  0  0  0
    3.7550   -0.8960    1.1390 H   0  0  0  0  0  0
    3.9090    0.7940   -0.2610 C   0  0  1  0  0  0
    3.7370    0.9800   -1.3320 H   0  0  0  0  0  0
    2.7470    1.4350    0.4590 C   0  0  0  0  0  0
    2.8280    2.5530    0.9670 O   0  0  0  0  0  0
    5.0650   -1.4290   -0.4240 C   0  0  0  0  0  0
    4.9900   -2.4740   -0.7070 H   0  0  0  0  0  0
    6.2530   -0.7940   -0.4420 C   0  0  0  0  0  0
    7.1620   -1.2990   -0.7510 H   0  0  0  0  0  0
    6.3480    0.5830   -0.0100 C   0  0  0  0  0  0
    7.6090    1.0480    0.2670 O   0  0  0  0  0  0
    7.4690    1.9800    0.5300 H   0  0  0  0  0  0
    5.2590    1.3590    0.0970 C   0  0  0  0  0  0
    5.3600    2.6690    0.5360 O   0  0  0  0  0  0
    4.4460    2.9760    0.7590 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 18  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 25  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 25  2  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
M  END
> <s_m_entry_id>
122

> <s_m_entry_name>
ConMedNP_fragmentlike.122

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   230.220

> <r_qp_dipole>
     5.375

> <r_qp_SASA>
   405.930

> <r_qp_FOSA>
    17.210

> <r_qp_FISA>
   124.080

> <r_qp_PISA>
   264.639

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   685.789

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0421280

> <r_qp_ACxDN^.5/SA>
   0.0080060

> <r_qp_glob>
   0.9264900

> <r_qp_QPpolrz>
    22.534

> <r_qp_QPlogPC16>
     7.866

> <r_qp_QPlogPoct>
    11.106

> <r_qp_QPlogPw>
     7.565

> <r_qp_QPlogPo/w>
     1.693

> <r_qp_QPlogS>
    -2.281

> <r_qp_CIQPlogS>
    -3.304

> <r_qp_QPlogHERG>
    -3.984

> <r_qp_QPPCaco>
   659.549

> <r_qp_QPlogBB>
    -0.521

> <r_qp_QPPMDCK>
   315.484

> <r_qp_QPlogKp>
    -2.682

> <r_qp_IP(eV)>
     8.601

> <r_qp_EA(eV)>
     1.009

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.183

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.317

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.290

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
2.506823

$$$$
JDW_UD_089
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    1.2820    0.6820   -0.1850 C   0  0  0  0  0  0
    0.0580    1.3480   -0.3660 C   0  0  0  0  0  0
    0.0430    2.3970   -0.6530 H   0  0  0  0  0  0
   -1.1520    0.6780   -0.1830 C   0  0  0  0  0  0
   -2.0920    1.2030   -0.3270 H   0  0  0  0  0  0
   -1.1520   -0.6650    0.1840 C   0  0  0  0  0  0
   -2.0930   -1.1900    0.3280 H   0  0  0  0  0  0
    0.0560   -1.3370    0.3680 C   0  0  0  0  0  0
    0.0400   -2.3860    0.6540 H   0  0  0  0  0  0
    1.2810   -0.6730    0.1860 C   0  0  0  0  0  0
    2.5670   -1.4370    0.3940 C   0  0  0  0  0  0
    2.5670   -2.2920   -0.2940 H   0  0  0  0  0  0
    2.5670   -1.8230    1.4220 H   0  0  0  0  0  0
    3.8260   -0.6420    0.1770 C   0  0  0  0  0  0
    3.8260    0.6480   -0.1760 C   0  0  0  0  0  0
    2.5690    1.4440   -0.3930 C   0  0  0  0  0  0
    2.5690    1.8310   -1.4210 H   0  0  0  0  0  0
    2.5700    2.3000    0.2950 H   0  0  0  0  0  0
    5.0930   -1.3790    0.3840 C   0  0  0  0  0  0
    6.3620   -0.6380    0.1930 C   0  0  0  0  0  0
    7.5460   -1.3150    0.4440 O   0  0  0  0  0  0
    8.1750   -0.6820    0.8340 H   0  0  0  0  0  0
    6.3630    0.6400   -0.1930 C   0  0  0  0  0  0
    7.5480    1.3150   -0.4460 O   0  0  0  0  0  0
    8.1750    0.6810   -0.8360 H   0  0  0  0  0  0
    5.0940    1.3840   -0.3830 C   0  0  0  0  0  0
    5.0840   -2.5600    0.7120 O   0  0  0  0  0  0
    5.0870    2.5640   -0.7100 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 19 20  1  0  0  0
 19 27  2  0  0  0
 20 21  1  0  0  0
 20 23  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 28  2  0  0  0
M  END
> <s_m_entry_id>
123

> <s_m_entry_name>
ConMedNP_fragmentlike.123

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   242.231

> <r_qp_dipole>
     0.784

> <r_qp_SASA>
   448.473

> <r_qp_FOSA>
    71.151

> <r_qp_FISA>
   188.303

> <r_qp_PISA>
   189.019

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   749.314

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0008210

> <r_qp_ACxDN^.5/SA>
   0.0173440

> <r_qp_glob>
   0.8896190

> <r_qp_QPpolrz>
    24.354

> <r_qp_QPlogPC16>
     8.353

> <r_qp_QPlogPoct>
    13.968

> <r_qp_QPlogPw>
    11.270

> <r_qp_QPlogPo/w>
     0.593

> <r_qp_QPlogS>
    -2.441

> <r_qp_CIQPlogS>
    -2.751

> <r_qp_QPlogHERG>
    -4.220

> <r_qp_QPPCaco>
   162.263

> <r_qp_QPlogBB>
    -1.143

> <r_qp_QPPMDCK>
    69.293

> <r_qp_QPlogKp>
    -4.132

> <r_qp_IP(eV)>
     9.495

> <r_qp_EA(eV)>
     1.749

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.380

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.975

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.579

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.064764

$$$$
OTH_XX_YY12
                    3D
 Structure written by MMmdl.
 24 25  0  0  1  0            999 V2000
    1.3070    0.7330    0.0240 C   0  0  0  0  0  0
    0.1320    1.4240    0.3210 C   0  0  0  0  0  0
    0.0800    2.7880    0.4100 O   0  0  0  0  0  0
   -1.0570    0.7300    0.5640 C   0  0  0  0  0  0
   -2.1660    1.4830    0.8480 O   0  0  0  0  0  0
   -2.9180    0.8830    0.9900 H   0  0  0  0  0  0
   -1.1030   -0.6560    0.5150 C   0  0  0  0  0  0
   -2.0240   -1.2020    0.6970 H   0  0  0  0  0  0
    0.0670   -1.3590    0.2320 C   0  0  0  0  0  0
    0.0390   -2.4460    0.1960 H   0  0  0  0  0  0
    1.2720   -0.6730    0.0010 C   0  0  0  0  0  0
    2.5300   -1.4340   -0.3000 C   0  0  0  0  0  0
    2.6130   -1.5220   -1.3900 H   0  0  0  0  0  0
    2.4970   -2.4440    0.1220 H   0  0  0  0  0  0
    3.7230   -0.6680    0.2540 C   0  0  2  0  0  0
    4.6350   -1.1250   -0.1470 H   0  0  0  0  0  0
    3.8280   -0.6810    1.7770 C   0  0  0  0  0  0
    3.8760   -1.7050    2.1600 H   0  0  0  0  0  0
    2.9860   -0.1700    2.2540 H   0  0  0  0  0  0
    4.7310   -0.1490    2.0950 H   0  0  0  0  0  0
    3.7110    0.6940   -0.2230 O   0  0  0  0  0  0
    2.5650    1.4330   -0.2920 C   0  0  0  0  0  0
    2.6050    2.6080   -0.6370 O   0  0  0  0  0  0
   -0.8560    2.9890    0.6160 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 21  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
M  END
> <s_m_entry_id>
124

> <s_m_entry_name>
ConMedNP_fragmentlike.124

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   194.187

> <r_qp_dipole>
     8.609

> <r_qp_SASA>
   377.368

> <r_qp_FOSA>
   142.367

> <r_qp_FISA>
   140.696

> <r_qp_PISA>
    94.305

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   616.456

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.1202200

> <r_qp_ACxDN^.5/SA>
   0.0092750

> <r_qp_glob>
   0.9282560

> <r_qp_QPpolrz>
    18.133

> <r_qp_QPlogPC16>
     6.092

> <r_qp_QPlogPoct>
    10.569

> <r_qp_QPlogPw>
     6.697

> <r_qp_QPlogPo/w>
     0.861

> <r_qp_QPlogS>
    -1.736

> <r_qp_CIQPlogS>
    -2.279

> <r_qp_QPlogHERG>
    -3.143

> <r_qp_QPPCaco>
   458.857

> <r_qp_QPlogBB>
    -0.646

> <r_qp_QPPMDCK>
   213.139

> <r_qp_QPlogKp>
    -3.588

> <r_qp_IP(eV)>
     9.194

> <r_qp_EA(eV)>
     0.573

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.396

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.623

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.118

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
0.921052

$$$$
OTH_XX_YY11B
                    3D
 Structure written by MMmdl.
 24 25  0  0  1  0            999 V2000
    1.3110    0.7220    0.0220 C   0  0  0  0  0  0
    0.1360    1.4210    0.3340 C   0  0  0  0  0  0
    0.1380    2.7850    0.4270 O   0  0  0  0  0  0
   -1.0560    0.7350    0.5820 C   0  0  0  0  0  0
   -1.9720    1.2670    0.8270 H   0  0  0  0  0  0
   -1.0840   -0.6560    0.5210 C   0  0  0  0  0  0
   -2.0110   -1.1910    0.7100 H   0  0  0  0  0  0
    0.0790   -1.3630    0.2270 C   0  0  0  0  0  0
    0.0460   -2.4500    0.1910 H   0  0  0  0  0  0
    1.2850   -0.6850   -0.0080 C   0  0  0  0  0  0
    2.5570   -1.4300   -0.3220 C   0  0  2  0  0  0
    2.6440   -1.4780   -1.4150 H   0  0  0  0  0  0
    2.5270   -2.7600    0.1820 O   0  0  0  0  0  0
    3.3110   -3.2230   -0.1610 H   0  0  0  0  0  0
    3.7340   -0.6490    0.2680 C   0  0  2  0  0  0
    4.6600   -1.1010   -0.1080 H   0  0  0  0  0  0
    3.8270   -0.6570    1.7940 C   0  0  0  0  0  0
    3.9150   -1.6750    2.1840 H   0  0  0  0  0  0
    2.9620   -0.1780    2.2630 H   0  0  0  0  0  0
    4.7050   -0.0870    2.1180 H   0  0  0  0  0  0
    3.7200    0.7110   -0.2130 O   0  0  0  0  0  0
    2.5640    1.4320   -0.3100 C   0  0  0  0  0  0
    2.5920    2.5940   -0.6950 O   0  0  0  0  0  0
   -0.7620    3.1080    0.5920 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 15  1  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 21  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
M  END
> <s_m_entry_id>
125

> <s_m_entry_name>
ConMedNP_fragmentlike.125

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   194.187

> <r_qp_dipole>
     5.614

> <r_qp_SASA>
   373.287

> <r_qp_FOSA>
   117.743

> <r_qp_FISA>
   130.886

> <r_qp_PISA>
   124.658

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   612.015

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.450

> <r_qp_dip^2/V>
   0.0514950

> <r_qp_ACxDN^.5/SA>
   0.0119210

> <r_qp_glob>
   0.9338930

> <r_qp_QPpolrz>
    18.245

> <r_qp_QPlogPC16>
     6.246

> <r_qp_QPlogPoct>
    10.190

> <r_qp_QPlogPw>
     7.762

> <r_qp_QPlogPo/w>
     0.590

> <r_qp_QPlogS>
    -1.452

> <r_qp_CIQPlogS>
    -1.959

> <r_qp_QPlogHERG>
    -3.196

> <r_qp_QPPCaco>
   568.474

> <r_qp_QPlogBB>
    -0.558

> <r_qp_QPPMDCK>
   268.671

> <r_qp_QPlogKp>
    -3.301

> <r_qp_IP(eV)>
     9.469

> <r_qp_EA(eV)>
     0.551

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.548

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.703

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.810

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
3.649621

$$$$
RDC_0186
                    3D
 Structure written by MMmdl.
 23 24  0  0  1  0            999 V2000
    1.4660    0.6640   -0.1150 C   0  0  0  0  0  0
    0.3060    1.4500   -0.2150 C   0  0  0  0  0  0
    0.3840    2.7960   -0.4410 O   0  0  0  0  0  0
   -0.5040    3.1870   -0.4710 H   0  0  0  0  0  0
   -0.9650    0.8760   -0.0900 C   0  0  0  0  0  0
   -1.8650    1.4790   -0.1670 H   0  0  0  0  0  0
   -1.0910   -0.4910    0.1340 C   0  0  0  0  0  0
   -2.0760   -0.9410    0.2320 H   0  0  0  0  0  0
    0.0500   -1.2810    0.2320 C   0  0  0  0  0  0
   -0.0600   -2.3500    0.4060 H   0  0  0  0  0  0
    1.3240   -0.7040    0.1060 C   0  0  0  0  0  0
    2.4950   -1.5820    0.2120 C   0  0  0  0  0  0
    3.8480   -1.0030    0.0260 C   0  0  0  0  0  0
    4.9550   -2.0230    0.0720 C   0  0  0  0  0  0
    5.9290   -1.6280   -0.2240 H   0  0  0  0  0  0
    4.7410   -2.8520   -0.6110 H   0  0  0  0  0  0
    5.0540   -2.4260    1.0860 H   0  0  0  0  0  0
    3.9940    0.3140   -0.1710 C   0  0  0  0  0  0
    5.2280    0.9250   -0.3260 O   0  0  0  0  0  0
    5.9460    0.3030   -0.1410 H   0  0  0  0  0  0
    2.8210    1.2370   -0.2290 C   0  0  0  0  0  0
    2.3470   -2.7760    0.4470 O   0  0  0  0  0  0
    3.0050    2.4410   -0.3640 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 22  2  0  0  0
 13 14  1  0  0  0
 13 18  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 23  2  0  0  0
M  END
> <s_m_entry_id>
126

> <s_m_entry_name>
ConMedNP_fragmentlike.126

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   204.182

> <r_qp_dipole>
     2.900

> <r_qp_SASA>
   394.330

> <r_qp_FOSA>
    79.802

> <r_qp_FISA>
   170.970

> <r_qp_PISA>
   143.558

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   641.087

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0131160

> <r_qp_ACxDN^.5/SA>
   0.0114120

> <r_qp_glob>
   0.9118360

> <r_qp_QPpolrz>
    19.589

> <r_qp_QPlogPC16>
     6.754

> <r_qp_QPlogPoct>
    10.349

> <r_qp_QPlogPw>
     8.263

> <r_qp_QPlogPo/w>
     0.477

> <r_qp_QPlogS>
    -1.779

> <r_qp_CIQPlogS>
    -2.256

> <r_qp_QPlogHERG>
    -3.643

> <r_qp_QPPCaco>
   236.916

> <r_qp_QPlogBB>
    -0.928

> <r_qp_QPPMDCK>
   104.319

> <r_qp_QPlogKp>
    -3.973

> <r_qp_IP(eV)>
     9.643

> <r_qp_EA(eV)>
     1.454

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.499

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    72.240

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.382

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
0.389231

$$$$
GAB_0049_1
                    3D
 Structure written by MMmdl.
 27 30  0  0  1  0            999 V2000
    1.2100    0.7440   -0.0380 C   0  0  0  0  0  0
    0.0150    1.4060   -0.3310 C   0  0  0  0  0  0
   -0.0360    2.4890   -0.3930 H   0  0  0  0  0  0
   -1.1210    0.6450   -0.5430 C   0  0  0  0  0  0
   -2.0730    1.1160   -0.7730 H   0  0  0  0  0  0
   -1.1480   -0.7050   -0.4850 N   0  0  0  0  0  0
    0.0120   -1.3480   -0.2010 C   0  0  0  0  0  0
    1.2040   -0.6610    0.0270 C   0  0  0  0  0  0
    2.3960   -1.3100    0.3180 C   0  0  0  0  0  0
    3.5690   -0.6650    0.5440 N   0  0  0  0  0  0
    3.5480    0.6820    0.4760 C   0  0  0  0  0  0
    4.5010    1.1680    0.6610 H   0  0  0  0  0  0
    2.4120    1.4240    0.1920 C   0  0  0  0  0  0
    2.4690    2.5080    0.1540 H   0  0  0  0  0  0
   -0.0190   -2.8180   -0.1390 C   0  0  0  0  0  0
    1.1540   -3.5500    0.1520 C   0  0  0  0  0  0
    2.4200   -2.7960    0.3940 C   0  0  0  0  0  0
    3.4770   -3.3610    0.6520 O   0  0  0  0  0  0
   -1.2130   -3.5290   -0.3670 C   0  0  0  0  0  0
   -2.1350   -2.9940   -0.5940 H   0  0  0  0  0  0
   -1.2510   -4.9220   -0.3100 C   0  0  0  0  0  0
   -2.1860   -5.4470   -0.4900 H   0  0  0  0  0  0
   -0.0930   -5.6340   -0.0230 C   0  0  0  0  0  0
   -0.1420   -6.7190    0.0180 H   0  0  0  0  0  0
    1.1050   -4.9540    0.2080 C   0  0  0  0  0  0
    2.2220   -5.6890    0.4870 O   0  0  0  0  0  0
    2.0130   -6.6370    0.4860 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
M  END
> <s_m_entry_id>
127

> <s_m_entry_name>
ConMedNP_fragmentlike.127

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   248.240

> <r_qp_dipole>
     4.767

> <r_qp_SASA>
   445.124

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   117.540

> <r_qp_PISA>
   327.584

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   747.590

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0303910

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8949380

> <r_qp_QPpolrz>
    26.251

> <r_qp_QPlogPC16>
     8.399

> <r_qp_QPlogPoct>
    11.104

> <r_qp_QPlogPw>
     7.291

> <r_qp_QPlogPo/w>
     1.950

> <r_qp_QPlogS>
    -2.526

> <r_qp_CIQPlogS>
    -3.624

> <r_qp_QPlogHERG>
    -4.794

> <r_qp_QPPCaco>
   760.791

> <r_qp_QPlogBB>
    -0.475

> <r_qp_QPPMDCK>
   368.139

> <r_qp_QPlogKp>
    -2.436

> <r_qp_IP(eV)>
     9.086

> <r_qp_EA(eV)>
     1.851

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.257

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.931

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.724

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
2.710769

$$$$
AN_UY_139
                    3D
 Structure written by MMmdl.
 14 14  0  0  1  0            999 V2000
    0.9150    0.6520    0.0850 C   0  0  0  0  0  0
    1.9530    1.2940    0.0590 O   0  0  0  0  0  0
   -0.3510    1.1180    0.3140 N   0  0  0  0  0  0
   -0.6640    2.5030    0.5710 C   0  0  0  0  0  0
   -1.7360    2.6420    0.7260 H   0  0  0  0  0  0
   -0.3270    3.1030   -0.2800 H   0  0  0  0  0  0
   -0.1120    2.8300    1.4570 H   0  0  0  0  0  0
   -1.2610    0.0950    0.2640 C   0  0  0  0  0  0
   -2.4710    0.1730    0.4250 O   0  0  0  0  0  0
   -0.5170   -1.1950   -0.0300 C   0  0  0  0  0  0
   -0.8220   -1.6220   -0.9860 H   0  0  0  0  0  0
   -0.6030   -1.9030    0.7960 H   0  0  0  0  0  0
    0.8320   -0.7130   -0.1200 N   0  0  0  0  0  0
    1.6540   -1.2740   -0.3090 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1 13  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 13 14  1  0  0  0
M  END
> <s_m_entry_id>
128

> <s_m_entry_name>
ConMedNP_fragmentlike.128

> <i_qp_#stars>
6

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   114.104

> <r_qp_dipole>
     2.931

> <r_qp_SASA>
   289.257

> <r_qp_FOSA>
   145.854

> <r_qp_FISA>
   143.403

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   423.512

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0202860

> <r_qp_ACxDN^.5/SA>
   0.0121000

> <r_qp_glob>
   0.9428860

> <r_qp_QPpolrz>
    10.795

> <r_qp_QPlogPC16>
     3.502

> <r_qp_QPlogPoct>
     6.578

> <r_qp_QPlogPw>
     6.303

> <r_qp_QPlogPo/w>
    -0.920

> <r_qp_QPlogS>
    -0.615

> <r_qp_CIQPlogS>
    -0.654

> <r_qp_QPlogHERG>
    -2.456

> <r_qp_QPPCaco>
   432.526

> <r_qp_QPlogBB>
    -0.512

> <r_qp_QPPMDCK>
   199.950

> <r_qp_QPlogKp>
    -4.162

> <r_qp_IP(eV)>
     9.989

> <r_qp_EA(eV)>
    -0.207

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.749

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    68.738

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.054

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
5

> <i_qp_#in34>
0

> <i_qp_#in56>
5

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
8

> <r_qp_Jm>
1.66326

$$$$
EYONG_2
                    3D
 Structure written by MMmdl.
 15 16  0  0  1  0            999 V2000
    1.1570    0.7340    0.1630 C   0  0  0  0  0  0
    2.2100    1.3380    0.3220 O   0  0  0  0  0  0
   -0.1430    1.4270    0.2460 C   0  0  0  0  0  0
   -0.1590    2.4880    0.4520 H   0  0  0  0  0  0
   -1.2400    0.6950    0.0590 C   0  0  0  0  0  0
   -1.2350   -0.6990   -0.2120 C   0  0  0  0  0  0
   -0.1330   -1.4400   -0.3130 C   0  0  0  0  0  0
   -0.1410   -2.5010   -0.5200 H   0  0  0  0  0  0
    1.1620   -0.7570   -0.1280 C   0  0  0  0  0  0
    2.2190   -1.3700   -0.2060 O   0  0  0  0  0  0
   -2.5180    1.1780    0.1020 O   0  0  0  0  0  0
   -3.3070    0.0070   -0.1580 C   0  0  0  0  0  0
   -3.9100    0.1800   -1.0560 H   0  0  0  0  0  0
   -3.9810   -0.1610    0.6900 H   0  0  0  0  0  0
   -2.5100   -1.1710   -0.3550 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
M  END
> <s_m_entry_id>
129

> <s_m_entry_name>
ConMedNP_fragmentlike.129

> <i_qp_#stars>
9

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   152.106

> <r_qp_dipole>
     6.230

> <r_qp_SASA>
   283.774

> <r_qp_FOSA>
    71.010

> <r_qp_FISA>
   115.916

> <r_qp_PISA>
    96.847

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   448.337

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0865830

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9983040

> <r_qp_QPpolrz>
    12.713

> <r_qp_QPlogPC16>
     4.737

> <r_qp_QPlogPoct>
     7.886

> <r_qp_QPlogPw>
     7.267

> <r_qp_QPlogPo/w>
    -1.147

> <r_qp_QPlogS>
     1.285

> <r_qp_CIQPlogS>
    -0.227

> <r_qp_QPlogHERG>
    -2.021

> <r_qp_QPPCaco>
   788.259

> <r_qp_QPlogBB>
    -0.212

> <r_qp_QPPMDCK>
   382.526

> <r_qp_QPlogKp>
    -3.315

> <r_qp_IP(eV)>
    10.182

> <r_qp_EA(eV)>
     1.801

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -1.552

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    72.073

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.274

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
1420.927699

$$$$
EYONG_B
                    3D
 Structure written by MMmdl.
 15 16  0  0  1  0            999 V2000
    1.1570    0.7340    0.1630 C   0  0  0  0  0  0
    2.2100    1.3380    0.3220 O   0  0  0  0  0  0
   -0.1430    1.4270    0.2460 C   0  0  0  0  0  0
   -0.1590    2.4880    0.4520 H   0  0  0  0  0  0
   -1.2400    0.6950    0.0590 C   0  0  0  0  0  0
   -1.2350   -0.6990   -0.2120 C   0  0  0  0  0  0
   -0.1330   -1.4400   -0.3130 C   0  0  0  0  0  0
   -0.1410   -2.5010   -0.5200 H   0  0  0  0  0  0
    1.1620   -0.7570   -0.1280 C   0  0  0  0  0  0
    2.2190   -1.3700   -0.2060 O   0  0  0  0  0  0
   -2.5180    1.1780    0.1020 O   0  0  0  0  0  0
   -3.3070    0.0070   -0.1580 C   0  0  0  0  0  0
   -3.9100    0.1800   -1.0560 H   0  0  0  0  0  0
   -3.9810   -0.1610    0.6900 H   0  0  0  0  0  0
   -2.5100   -1.1710   -0.3550 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
M  END
> <s_m_entry_id>
130

> <s_m_entry_name>
ConMedNP_fragmentlike.130

> <i_qp_#stars>
9

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   152.106

> <r_qp_dipole>
     6.230

> <r_qp_SASA>
   283.774

> <r_qp_FOSA>
    71.010

> <r_qp_FISA>
   115.916

> <r_qp_PISA>
    96.847

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   448.337

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0865830

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9983040

> <r_qp_QPpolrz>
    12.713

> <r_qp_QPlogPC16>
     4.737

> <r_qp_QPlogPoct>
     7.886

> <r_qp_QPlogPw>
     7.267

> <r_qp_QPlogPo/w>
    -1.147

> <r_qp_QPlogS>
     1.285

> <r_qp_CIQPlogS>
    -0.227

> <r_qp_QPlogHERG>
    -2.021

> <r_qp_QPPCaco>
   788.259

> <r_qp_QPlogBB>
    -0.212

> <r_qp_QPPMDCK>
   382.526

> <r_qp_QPlogKp>
    -3.315

> <r_qp_IP(eV)>
    10.182

> <r_qp_EA(eV)>
     1.801

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -1.552

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    72.073

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.274

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
1420.927699

$$$$
GAB_0016
                    3D
 Structure written by MMmdl.
 26 27  0  0  1  0            999 V2000
    1.2380    0.5630    0.2230 C   0  0  0  0  0  0
    0.0370    1.2330    0.4970 C   0  0  0  0  0  0
    0.0110    2.4650    1.1010 O   0  0  0  0  0  0
    0.9520    2.7270    1.2600 H   0  0  0  0  0  0
   -1.1840    0.6670    0.1530 C   0  0  0  0  0  0
   -2.1100    1.1930    0.3670 H   0  0  0  0  0  0
   -1.2090   -0.5730   -0.4820 C   0  0  0  0  0  0
   -2.1600   -1.0170   -0.7670 H   0  0  0  0  0  0
   -0.0150   -1.2460   -0.7570 C   0  0  0  0  0  0
   -0.0590   -2.2080   -1.2650 H   0  0  0  0  0  0
    1.2270   -0.6980   -0.3890 C   0  0  0  0  0  0
    2.5120   -1.4320   -0.7040 C   0  0  2  0  0  0
    2.7660   -1.2460   -1.7540 H   0  0  0  0  0  0
    2.3330   -2.8380   -0.5440 O   0  0  0  0  0  0
    1.9160   -2.9880    0.3220 H   0  0  0  0  0  0
    3.6650   -0.9820    0.2110 C   0  0  1  0  0  0
    4.9860   -1.6460   -0.1860 C   0  0  0  0  0  0
    4.9210   -2.7360   -0.1080 H   0  0  0  0  0  0
    5.7980   -1.3160    0.4710 H   0  0  0  0  0  0
    5.2620   -1.3950   -1.2160 H   0  0  0  0  0  0
    3.4410   -1.2960    1.2410 H   0  0  0  0  0  0
    3.8050    0.5390    0.1810 C   0  0  0  0  0  0
    4.0940    0.8960   -0.8140 H   0  0  0  0  0  0
    4.5770    0.8490    0.8940 H   0  0  0  0  0  0
    2.5170    1.2180    0.5670 C   0  0  0  0  0  0
    2.4810    2.3250    1.1040 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 16  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 26  2  0  0  0
M  END
> <s_m_entry_id>
131

> <s_m_entry_name>
ConMedNP_fragmentlike.131

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   192.214

> <r_qp_dipole>
     3.384

> <r_qp_SASA>
   393.112

> <r_qp_FOSA>
   144.982

> <r_qp_FISA>
   117.984

> <r_qp_PISA>
   130.145

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   650.166

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.450

> <r_qp_dip^2/V>
   0.0176120

> <r_qp_ACxDN^.5/SA>
   0.0087760

> <r_qp_glob>
   0.9232770

> <r_qp_QPpolrz>
    19.824

> <r_qp_QPlogPC16>
     6.485

> <r_qp_QPlogPoct>
     9.668

> <r_qp_QPlogPw>
     6.775

> <r_qp_QPlogPo/w>
     1.282

> <r_qp_QPlogS>
    -2.010

> <r_qp_CIQPlogS>
    -2.194

> <r_qp_QPlogHERG>
    -3.394

> <r_qp_QPPCaco>
   753.451

> <r_qp_QPlogBB>
    -0.480

> <r_qp_QPPMDCK>
   364.302

> <r_qp_QPlogKp>
    -3.043

> <r_qp_IP(eV)>
     9.337

> <r_qp_EA(eV)>
     0.809

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.306

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.945

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.361

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
1.698284

$$$$
GAB_0017
                    3D
 Structure written by MMmdl.
 26 27  0  0  1  0            999 V2000
    1.2400    0.5770    0.1990 C   0  0  0  0  0  0
    0.0420    1.2440    0.4850 C   0  0  0  0  0  0
    0.0220    2.4940    1.0500 O   0  0  0  0  0  0
    0.9660    2.7710    1.1640 H   0  0  0  0  0  0
   -1.1830    0.6530    0.1960 C   0  0  0  0  0  0
   -2.1070    1.1770    0.4220 H   0  0  0  0  0  0
   -1.2150   -0.6120   -0.3880 C   0  0  0  0  0  0
   -2.1710   -1.0780   -0.6180 H   0  0  0  0  0  0
   -0.0240   -1.2830   -0.6800 C   0  0  0  0  0  0
   -0.0730   -2.2680   -1.1390 H   0  0  0  0  0  0
    1.2180   -0.6970   -0.3850 C   0  0  0  0  0  0
    2.4980   -1.4150   -0.7300 C   0  0  1  0  0  0
    2.3440   -2.4990   -0.6730 H   0  0  0  0  0  0
    2.8630   -1.0950   -2.0690 O   0  0  0  0  0  0
    2.0500   -1.0170   -2.5980 H   0  0  0  0  0  0
    3.6260   -1.0150    0.2340 C   0  0  1  0  0  0
    4.9420   -1.7140   -0.1110 C   0  0  0  0  0  0
    4.8150   -2.8020   -0.1080 H   0  0  0  0  0  0
    5.7140   -1.4660    0.6250 H   0  0  0  0  0  0
    5.3130   -1.4180   -1.0980 H   0  0  0  0  0  0
    3.3370   -1.3210    1.2500 H   0  0  0  0  0  0
    3.8160    0.5050    0.2250 C   0  0  0  0  0  0
    4.1940    0.8600   -0.7400 H   0  0  0  0  0  0
    4.5410    0.7830    0.9990 H   0  0  0  0  0  0
    2.5260    1.2330    0.5180 C   0  0  0  0  0  0
    2.4960    2.3740    0.9810 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 16  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 26  2  0  0  0
M  END
> <s_m_entry_id>
132

> <s_m_entry_name>
ConMedNP_fragmentlike.132

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   192.214

> <r_qp_dipole>
     4.545

> <r_qp_SASA>
   395.845

> <r_qp_FOSA>
   144.964

> <r_qp_FISA>
   119.206

> <r_qp_PISA>
   131.675

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   648.557

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.450

> <r_qp_dip^2/V>
   0.0318480

> <r_qp_ACxDN^.5/SA>
   0.0087150

> <r_qp_glob>
   0.9153890

> <r_qp_QPpolrz>
    19.775

> <r_qp_QPlogPC16>
     6.415

> <r_qp_QPlogPoct>
     9.837

> <r_qp_QPlogPw>
     6.800

> <r_qp_QPlogPo/w>
     1.262

> <r_qp_QPlogS>
    -2.056

> <r_qp_CIQPlogS>
    -2.194

> <r_qp_QPlogHERG>
    -3.529

> <r_qp_QPPCaco>
   733.617

> <r_qp_QPlogBB>
    -0.505

> <r_qp_QPPMDCK>
   353.947

> <r_qp_QPlogKp>
    -3.061

> <r_qp_IP(eV)>
     9.396

> <r_qp_EA(eV)>
     0.805

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.314

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.622

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.760

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
1.469417

$$$$
RDC_0080
                    3D
 Structure written by MMmdl.
 26 27  0  0  1  0            999 V2000
    1.2460    0.7840    0.1560 C   0  0  0  0  0  0
    0.0330    1.4830    0.0700 C   0  0  0  0  0  0
   -0.0150    2.8510   -0.0150 O   0  0  0  0  0  0
    0.9210    3.1730    0.0090 H   0  0  0  0  0  0
   -1.1790    0.8030    0.0760 C   0  0  0  0  0  0
   -2.1140    1.3520    0.0090 H   0  0  0  0  0  0
   -1.1840   -0.5860    0.1770 C   0  0  0  0  0  0
   -2.1260   -1.1260    0.1880 H   0  0  0  0  0  0
    0.0230   -1.2870    0.2640 C   0  0  0  0  0  0
   -0.0040   -2.3730    0.3420 H   0  0  0  0  0  0
    1.2580   -0.6160    0.2400 C   0  0  0  0  0  0
    2.5560   -1.3850    0.3590 C   0  0  1  0  0  0
    2.4210   -2.6380   -0.3070 O   0  0  0  0  0  0
    3.1390   -3.2150    0.0000 H   0  0  0  0  0  0
    2.7350   -1.5810    1.4240 H   0  0  0  0  0  0
    3.7310   -0.6060   -0.2590 C   0  0  2  0  0  0
    3.5640   -0.5200   -1.3430 H   0  0  0  0  0  0
    5.0650   -1.3320   -0.0650 C   0  0  0  0  0  0
    5.0720   -2.2980   -0.5790 H   0  0  0  0  0  0
    5.2700   -1.5090    0.9960 H   0  0  0  0  0  0
    5.8910   -0.7400   -0.4740 H   0  0  0  0  0  0
    3.8070    0.7970    0.3410 C   0  0  0  0  0  0
    4.5920    1.3690   -0.1660 H   0  0  0  0  0  0
    4.0450    0.7620    1.4110 H   0  0  0  0  0  0
    2.5100    1.5460    0.1750 C   0  0  0  0  0  0
    2.4540    2.7750    0.1140 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 22  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 26  2  0  0  0
M  END
> <s_m_entry_id>
133

> <s_m_entry_name>
ConMedNP_fragmentlike.133

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   192.214

> <r_qp_dipole>
     6.028

> <r_qp_SASA>
   395.353

> <r_qp_FOSA>
   147.854

> <r_qp_FISA>
   117.975

> <r_qp_PISA>
   129.524

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   648.274

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.450

> <r_qp_dip^2/V>
   0.0560610

> <r_qp_ACxDN^.5/SA>
   0.0087260

> <r_qp_glob>
   0.9162600

> <r_qp_QPpolrz>
    19.743

> <r_qp_QPlogPC16>
     6.396

> <r_qp_QPlogPoct>
    10.150

> <r_qp_QPlogPw>
     6.776

> <r_qp_QPlogPo/w>
     1.267

> <r_qp_QPlogS>
    -2.048

> <r_qp_CIQPlogS>
    -2.194

> <r_qp_QPlogHERG>
    -3.505

> <r_qp_QPPCaco>
   753.598

> <r_qp_QPlogBB>
    -0.494

> <r_qp_QPPMDCK>
   364.378

> <r_qp_QPlogKp>
    -3.045

> <r_qp_IP(eV)>
     9.158

> <r_qp_EA(eV)>
     0.674

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.314

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.858

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.353

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
1.550533

$$$$
EYONG_7A
                    3D
 Structure written by MMmdl.
 23 25  0  0  1  0            999 V2000
    1.3060    0.7330    0.0070 C   0  0  0  0  0  0
    0.0660    1.3900    0.0130 C   0  0  0  0  0  0
    0.0430    2.7650    0.0270 O   0  0  0  0  0  0
   -0.8760    3.0750    0.0300 H   0  0  0  0  0  0
   -1.1430    0.6930    0.0060 C   0  0  0  0  0  0
   -2.0970    1.2110    0.0110 H   0  0  0  0  0  0
   -1.1240   -0.6950   -0.0080 C   0  0  0  0  0  0
   -2.0540   -1.2580   -0.0140 H   0  0  0  0  0  0
    0.0990   -1.3640   -0.0140 C   0  0  0  0  0  0
    0.1120   -2.4520   -0.0250 H   0  0  0  0  0  0
    1.3070   -0.6750   -0.0070 C   0  0  0  0  0  0
    2.4540   -1.3770   -0.0140 N   0  0  0  0  0  0
    3.6140   -0.6980   -0.0070 C   0  0  0  0  0  0
    3.6260    0.7080    0.0070 C   0  0  0  0  0  0
    2.4800    1.4080    0.0140 N   0  0  0  0  0  0
    4.8220   -1.3860   -0.0140 C   0  0  0  0  0  0
    4.8110   -2.4740   -0.0240 H   0  0  0  0  0  0
    6.0430   -0.7110   -0.0070 C   0  0  0  0  0  0
    6.9760   -1.2680   -0.0120 H   0  0  0  0  0  0
    6.0550    0.6770    0.0070 C   0  0  0  0  0  0
    6.9980    1.2180    0.0130 H   0  0  0  0  0  0
    4.8470    1.3750    0.0140 C   0  0  0  0  0  0
    4.8550    2.4630    0.0250 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
M  END
> <s_m_entry_id>
134

> <s_m_entry_name>
ConMedNP_fragmentlike.134

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   196.208

> <r_qp_dipole>
     1.187

> <r_qp_SASA>
   405.080

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
    77.171

> <r_qp_PISA>
   327.909

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   652.300

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0021610

> <r_qp_ACxDN^.5/SA>
   0.0067890

> <r_qp_glob>
   0.8979570

> <r_qp_QPpolrz>
    22.440

> <r_qp_QPlogPC16>
     7.387

> <r_qp_QPlogPoct>
    10.090

> <r_qp_QPlogPw>
     7.402

> <r_qp_QPlogPo/w>
     2.063

> <r_qp_QPlogS>
    -2.568

> <r_qp_CIQPlogS>
    -2.941

> <r_qp_QPlogHERG>
    -4.747

> <r_qp_QPPCaco>
  1836.895

> <r_qp_QPlogBB>
    -0.135

> <r_qp_QPPMDCK>
   954.540

> <r_qp_QPlogKp>
    -1.691

> <r_qp_IP(eV)>
     8.427

> <r_qp_EA(eV)>
     1.673

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.157

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    44.712

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
10.822062

$$$$
OTH_UY_YY25
                    3D
 Structure written by MMmdl.
 21 22  0  0  1  0            999 V2000
    1.0810    0.7430    0.0670 C   0  0  0  0  0  0
    2.0030    1.3180    0.0690 H   0  0  0  0  0  0
   -0.1450    1.3860    0.1200 C   0  0  0  0  0  0
   -0.1960    2.4700    0.1640 H   0  0  0  0  0  0
   -1.3140    0.6220    0.1170 C   0  0  0  0  0  0
   -1.3100   -0.7810    0.0620 C   0  0  0  0  0  0
   -0.0540   -1.4260    0.0080 C   0  0  0  0  0  0
    0.1060   -2.9230   -0.0540 C   0  0  0  0  0  0
    1.1620   -3.2140   -0.0890 H   0  0  0  0  0  0
   -0.3620   -3.3220   -0.9590 H   0  0  0  0  0  0
   -0.3200   -3.3920    0.8380 H   0  0  0  0  0  0
    1.1260   -0.6500    0.0120 C   0  0  0  0  0  0
    2.0990   -1.1350   -0.0300 H   0  0  0  0  0  0
   -2.5140    1.3620    0.1740 O   0  0  0  0  0  0
   -3.7530    0.7360    0.1780 C   0  0  0  0  0  0
   -4.8040    1.3620    0.2260 O   0  0  0  0  0  0
   -3.7510   -0.7270    0.1200 C   0  0  0  0  0  0
   -4.7310   -1.1870    0.1250 H   0  0  0  0  0  0
   -2.6260   -1.4410    0.0670 C   0  0  0  0  0  0
   -2.6490   -2.8170    0.0140 O   0  0  0  0  0  0
   -3.5700   -3.1270    0.0230 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 12  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 12  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
M  END
> <s_m_entry_id>
135

> <s_m_entry_name>
ConMedNP_fragmentlike.135

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   176.171

> <r_qp_dipole>
     6.017

> <r_qp_SASA>
   362.643

> <r_qp_FOSA>
    72.779

> <r_qp_FISA>
   106.223

> <r_qp_PISA>
   183.642

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   581.782

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0622340

> <r_qp_ACxDN^.5/SA>
   0.0089620

> <r_qp_glob>
   0.9293780

> <r_qp_QPpolrz>
    18.241

> <r_qp_QPlogPC16>
     6.127

> <r_qp_QPlogPoct>
     9.682

> <r_qp_QPlogPw>
     7.009

> <r_qp_QPlogPo/w>
     1.085

> <r_qp_QPlogS>
    -1.719

> <r_qp_CIQPlogS>
    -2.153

> <r_qp_QPlogHERG>
    -3.551

> <r_qp_QPPCaco>
   974.063

> <r_qp_QPlogBB>
    -0.317

> <r_qp_QPPMDCK>
   480.855

> <r_qp_QPlogKp>
    -2.734

> <r_qp_IP(eV)>
     9.578

> <r_qp_EA(eV)>
     0.889

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.401

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.791

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.807

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
6.203539

$$$$
OTH_XX_YY10B
                    3D
 Structure written by MMmdl.
 23 24  0  0  1  0            999 V2000
    1.3100    0.7270    0.0260 C   0  0  0  0  0  0
    0.1330    1.4230    0.3300 C   0  0  0  0  0  0
    0.1300    2.7860    0.4200 O   0  0  0  0  0  0
   -0.7730    3.1070    0.5780 H   0  0  0  0  0  0
   -1.0580    0.7320    0.5720 C   0  0  0  0  0  0
   -1.9770    1.2610    0.8110 H   0  0  0  0  0  0
   -1.0820   -0.6600    0.5120 C   0  0  0  0  0  0
   -2.0100   -1.1970    0.6950 H   0  0  0  0  0  0
    0.0840   -1.3650    0.2240 C   0  0  0  0  0  0
    0.0540   -2.4520    0.1850 H   0  0  0  0  0  0
    1.2840   -0.6780   -0.0040 C   0  0  0  0  0  0
    2.5440   -1.4330   -0.3070 C   0  0  0  0  0  0
    2.6310   -1.5140   -1.3970 H   0  0  0  0  0  0
    2.5130   -2.4470    0.1090 H   0  0  0  0  0  0
    3.7320   -0.6670    0.2580 C   0  0  2  0  0  0
    4.6480   -1.1200   -0.1420 H   0  0  0  0  0  0
    3.8300   -0.6870    1.7810 C   0  0  0  0  0  0
    3.8790   -1.7120    2.1590 H   0  0  0  0  0  0
    2.9860   -0.1790    2.2560 H   0  0  0  0  0  0
    4.7310   -0.1540    2.1050 H   0  0  0  0  0  0
    3.7190    0.6960   -0.2140 O   0  0  0  0  0  0
    2.5690    1.4290   -0.2960 C   0  0  0  0  0  0
    2.6070    2.6000   -0.6560 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 21  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
M  END
> <s_m_entry_id>
136

> <s_m_entry_name>
ConMedNP_fragmentlike.136

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   178.187

> <r_qp_dipole>
     6.850

> <r_qp_SASA>
   366.817

> <r_qp_FOSA>
   142.373

> <r_qp_FISA>
    95.381

> <r_qp_PISA>
   129.064

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   596.073

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0787140

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9337880

> <r_qp_QPpolrz>
    18.291

> <r_qp_QPlogPC16>
     5.634

> <r_qp_QPlogPoct>
     8.070

> <r_qp_QPlogPw>
     4.617

> <r_qp_QPlogPo/w>
     1.336

> <r_qp_QPlogS>
    -1.566

> <r_qp_CIQPlogS>
    -2.051

> <r_qp_QPlogHERG>
    -3.219

> <r_qp_QPPCaco>
  1234.255

> <r_qp_QPlogBB>
    -0.226

> <r_qp_QPPMDCK>
   621.081

> <r_qp_QPlogKp>
    -2.727

> <r_qp_IP(eV)>
     9.494

> <r_qp_EA(eV)>
     0.513

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.430

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.096

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.232

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
9.088423

$$$$
BNG_UY_500
                    3D
 Structure written by MMmdl.
 18 19  0  0  1  0            999 V2000
    1.2880    0.7250    0.0190 C   0  0  0  0  0  0
    0.0700    1.3990    0.1350 C   0  0  0  0  0  0
    0.0410    2.4820    0.2300 H   0  0  0  0  0  0
   -1.1320    0.6820    0.1300 C   0  0  0  0  0  0
   -2.0700    1.2210    0.2220 H   0  0  0  0  0  0
   -1.1070   -0.7080    0.0090 C   0  0  0  0  0  0
   -2.2580   -1.4400    0.0000 O   0  0  0  0  0  0
   -3.0160   -0.8390    0.0880 H   0  0  0  0  0  0
    0.0960   -1.3930   -0.1080 C   0  0  0  0  0  0
    0.1080   -2.4740   -0.2020 H   0  0  0  0  0  0
    1.2820   -0.6640   -0.1010 C   0  0  0  0  0  0
    2.4870   -1.3850   -0.2210 O   0  0  0  0  0  0
    3.7180   -0.7300   -0.2230 C   0  0  0  0  0  0
    4.7780   -1.3350   -0.3260 O   0  0  0  0  0  0
    3.6970    0.7360   -0.0950 C   0  0  0  0  0  0
    4.6610    1.2300   -0.0980 H   0  0  0  0  0  0
    2.5620    1.4250    0.0190 C   0  0  0  0  0  0
    2.5700    2.5060    0.1120 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
M  END
> <s_m_entry_id>
137

> <s_m_entry_name>
ConMedNP_fragmentlike.137

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   162.145

> <r_qp_dipole>
     7.821

> <r_qp_SASA>
   341.273

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   126.251

> <r_qp_PISA>
   215.022

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   534.553

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.1144400

> <r_qp_ACxDN^.5/SA>
   0.0095230

> <r_qp_glob>
   0.9333760

> <r_qp_QPpolrz>
    16.650

> <r_qp_QPlogPC16>
     6.027

> <r_qp_QPlogPoct>
     9.996

> <r_qp_QPlogPw>
     7.307

> <r_qp_QPlogPo/w>
     0.700

> <r_qp_QPlogS>
    -1.370

> <r_qp_CIQPlogS>
    -1.894

> <r_qp_QPlogHERG>
    -3.635

> <r_qp_QPPCaco>
   629.014

> <r_qp_QPlogBB>
    -0.463

> <r_qp_QPPMDCK>
   299.727

> <r_qp_QPlogKp>
    -2.993

> <r_qp_IP(eV)>
     9.365

> <r_qp_EA(eV)>
     0.897

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.514

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.137

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.226

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
7.029084

$$$$
BNG_UY_500
                    3D
 Structure written by MMmdl.
 18 19  0  0  1  0            999 V2000
    1.2880    0.7250    0.0190 C   0  0  0  0  0  0
    0.0700    1.3990    0.1350 C   0  0  0  0  0  0
    0.0410    2.4820    0.2300 H   0  0  0  0  0  0
   -1.1320    0.6820    0.1300 C   0  0  0  0  0  0
   -2.0700    1.2210    0.2220 H   0  0  0  0  0  0
   -1.1070   -0.7080    0.0090 C   0  0  0  0  0  0
   -2.2580   -1.4400    0.0000 O   0  0  0  0  0  0
   -3.0160   -0.8390    0.0880 H   0  0  0  0  0  0
    0.0960   -1.3930   -0.1080 C   0  0  0  0  0  0
    0.1080   -2.4740   -0.2020 H   0  0  0  0  0  0
    1.2820   -0.6640   -0.1010 C   0  0  0  0  0  0
    2.4870   -1.3850   -0.2210 O   0  0  0  0  0  0
    3.7180   -0.7300   -0.2230 C   0  0  0  0  0  0
    4.7780   -1.3350   -0.3260 O   0  0  0  0  0  0
    3.6970    0.7360   -0.0950 C   0  0  0  0  0  0
    4.6610    1.2300   -0.0980 H   0  0  0  0  0  0
    2.5620    1.4250    0.0190 C   0  0  0  0  0  0
    2.5700    2.5060    0.1120 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
M  END
> <s_m_entry_id>
138

> <s_m_entry_name>
ConMedNP_fragmentlike.138

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   162.145

> <r_qp_dipole>
     7.821

> <r_qp_SASA>
   341.273

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   126.251

> <r_qp_PISA>
   215.022

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   534.553

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.1144400

> <r_qp_ACxDN^.5/SA>
   0.0095230

> <r_qp_glob>
   0.9333760

> <r_qp_QPpolrz>
    16.650

> <r_qp_QPlogPC16>
     6.027

> <r_qp_QPlogPoct>
     9.996

> <r_qp_QPlogPw>
     7.307

> <r_qp_QPlogPo/w>
     0.700

> <r_qp_QPlogS>
    -1.370

> <r_qp_CIQPlogS>
    -1.894

> <r_qp_QPlogHERG>
    -3.635

> <r_qp_QPPCaco>
   629.014

> <r_qp_QPlogBB>
    -0.463

> <r_qp_QPPMDCK>
   299.727

> <r_qp_QPlogKp>
    -2.993

> <r_qp_IP(eV)>
     9.365

> <r_qp_EA(eV)>
     0.897

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.514

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.137

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.226

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
7.029084

$$$$
EYONG_5
                    3D
 Structure written by MMmdl.
 19 20  0  0  1  0            999 V2000
    1.1820    0.6520    0.1970 C   0  0  0  0  0  0
    2.1450    1.0900    0.4240 H   0  0  0  0  0  0
    0.0240    1.2730    0.4290 C   0  0  0  0  0  0
   -0.0300    2.5360    0.9830 O   0  0  0  0  0  0
    0.8740    2.8520    1.1550 H   0  0  0  0  0  0
   -1.2750    0.6580    0.1120 C   0  0  0  0  0  0
   -1.3400   -0.6220   -0.4540 C   0  0  0  0  0  0
   -0.0970   -1.3520   -0.7310 C   0  0  0  0  0  0
   -0.1040   -2.4740   -1.2250 O   0  0  0  0  0  0
    1.2120   -0.6930   -0.3940 C   0  0  0  0  0  0
    2.2730   -1.2650   -0.6080 O   0  0  0  0  0  0
   -2.4810    1.3290    0.3640 C   0  0  0  0  0  0
   -2.4770    2.3250    0.8030 H   0  0  0  0  0  0
   -3.7110    0.7370    0.0600 C   0  0  0  0  0  0
   -4.6340    1.2740    0.2630 H   0  0  0  0  0  0
   -3.7550   -0.5360   -0.5020 C   0  0  0  0  0  0
   -4.7120   -0.9950   -0.7380 H   0  0  0  0  0  0
   -2.5690   -1.2200   -0.7610 C   0  0  0  0  0  0
   -2.6090   -2.2140   -1.2000 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 10  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
M  END
> <s_m_entry_id>
139

> <s_m_entry_name>
ConMedNP_fragmentlike.139

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   174.156

> <r_qp_dipole>
     6.599

> <r_qp_SASA>
   360.303

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   152.377

> <r_qp_PISA>
   207.926

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   570.049

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0763840

> <r_qp_ACxDN^.5/SA>
   0.0131830

> <r_qp_glob>
   0.9227950

> <r_qp_QPpolrz>
    18.003

> <r_qp_QPlogPC16>
     6.432

> <r_qp_QPlogPoct>
    10.858

> <r_qp_QPlogPw>
     8.960

> <r_qp_QPlogPo/w>
     0.175

> <r_qp_QPlogS>
    -1.311

> <r_qp_CIQPlogS>
    -1.631

> <r_qp_QPlogHERG>
    -3.773

> <r_qp_QPPCaco>
   355.559

> <r_qp_QPlogBB>
    -0.690

> <r_qp_QPPMDCK>
   161.785

> <r_qp_QPlogKp>
    -3.499

> <r_qp_IP(eV)>
     9.764

> <r_qp_EA(eV)>
     1.520

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.653

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    73.625

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.524

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
2.693775

$$$$
LBS_UY_382
                    3D
 Structure written by MMmdl.
 22 23  0  0  1  0            999 V2000
    1.2900    0.6870    0.2440 C   0  0  0  0  0  0
    0.0760    1.3830    0.2230 C   0  0  0  0  0  0
    0.0070    2.7330    0.4550 O   0  0  0  0  0  0
    0.9290    3.0510    0.6210 H   0  0  0  0  0  0
   -1.1160    0.7150   -0.0370 C   0  0  0  0  0  0
   -2.0550    1.2610   -0.0510 H   0  0  0  0  0  0
   -1.0970   -0.6590   -0.2790 C   0  0  0  0  0  0
   -2.0260   -1.1870   -0.4830 H   0  0  0  0  0  0
    0.1130   -1.3590   -0.2590 C   0  0  0  0  0  0
    0.1130   -2.4300   -0.4500 H   0  0  0  0  0  0
    1.3100   -0.6820    0.0030 C   0  0  0  0  0  0
    2.5810   -1.4230    0.0230 C   0  0  0  0  0  0
    3.8270   -0.6670    0.3050 C   0  0  0  0  0  0
    5.1000   -1.4570    0.3170 C   0  0  0  0  0  0
    5.9700   -0.8270    0.5320 H   0  0  0  0  0  0
    5.2670   -1.9300   -0.6560 H   0  0  0  0  0  0
    5.0600   -2.2380    1.0830 H   0  0  0  0  0  0
    3.7880    0.6470    0.5340 C   0  0  0  0  0  0
    4.6850    1.2210    0.7430 H   0  0  0  0  0  0
    2.5340    1.4060    0.5200 C   0  0  0  0  0  0
    2.6010   -2.6290   -0.1890 O   0  0  0  0  0  0
    2.5010    2.6150    0.7300 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 21  2  0  0  0
 13 14  1  0  0  0
 13 18  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 22  2  0  0  0
M  END
> <s_m_entry_id>
140

> <s_m_entry_name>
ConMedNP_fragmentlike.140

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   188.182

> <r_qp_dipole>
     1.782

> <r_qp_SASA>
   384.727

> <r_qp_FOSA>
    83.884

> <r_qp_FISA>
   131.087

> <r_qp_PISA>
   169.755

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   620.583

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0051150

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9145610

> <r_qp_QPpolrz>
    19.661

> <r_qp_QPlogPC16>
     6.241

> <r_qp_QPlogPoct>
     8.287

> <r_qp_QPlogPw>
     6.164

> <r_qp_QPlogPo/w>
     0.809

> <r_qp_QPlogS>
    -1.308

> <r_qp_CIQPlogS>
    -1.929

> <r_qp_QPlogHERG>
    -3.724

> <r_qp_QPPCaco>
   565.977

> <r_qp_QPlogBB>
    -0.542

> <r_qp_QPPMDCK>
   267.396

> <r_qp_QPlogKp>
    -3.241

> <r_qp_IP(eV)>
     9.555

> <r_qp_EA(eV)>
     1.797

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.626

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.953

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.307

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
4.484132

$$$$
LBS_UY_215
                    3D
 Structure written by MMmdl.
 21 22  0  0  1  0            999 V2000
    1.3860    0.9480   -0.0070 C   0  0  0  0  0  0
    2.4090    1.3230    0.7570 C   0  0  0  0  0  0
    2.5780    2.2560    1.2670 H   0  0  0  0  0  0
    0.1370    1.6900   -0.3360 C   0  0  0  0  0  0
    0.3140    2.3860   -1.1630 H   0  0  0  0  0  0
   -0.1800    2.2810    0.5320 H   0  0  0  0  0  0
   -0.9830    0.7180   -0.7240 C   0  0  0  0  0  0
   -0.8950    0.4530   -1.7870 H   0  0  0  0  0  0
   -1.9580    1.2110   -0.6300 H   0  0  0  0  0  0
   -0.9500   -0.5610    0.1180 C   0  0  1  0  0  0
   -2.0270   -1.4020   -0.2820 O   0  0  0  0  0  0
   -2.0250   -2.1820    0.3000 H   0  0  0  0  0  0
   -1.1210   -0.2930    1.1680 H   0  0  0  0  0  0
    0.3780   -1.3280   -0.0030 C   0  0  0  0  0  0
    0.2760   -2.1690   -0.7010 H   0  0  0  0  0  0
    0.6040   -1.8000    0.9630 H   0  0  0  0  0  0
    1.5420   -0.4500   -0.4620 C   0  0  2  0  0  0
    1.6500   -0.4930   -1.5520 H   0  0  0  0  0  0
    3.3090    0.1660    0.8340 C   0  0  0  0  0  0
    2.7700   -0.8740    0.1300 O   0  0  0  0  0  0
    4.3630    0.1450    1.4460 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  4  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
M  END
> <s_m_entry_id>
141

> <s_m_entry_name>
ConMedNP_fragmentlike.141

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   154.165

> <r_qp_dipole>
     4.952

> <r_qp_SASA>
   335.584

> <r_qp_FOSA>
   174.777

> <r_qp_FISA>
   120.101

> <r_qp_PISA>
    40.706

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   532.565

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0460490

> <r_qp_ACxDN^.5/SA>
   0.0140050

> <r_qp_glob>
   0.9468450

> <r_qp_QPpolrz>
    14.906

> <r_qp_QPlogPC16>
     4.881

> <r_qp_QPlogPoct>
     8.941

> <r_qp_QPlogPw>
     7.494

> <r_qp_QPlogPo/w>
     0.018

> <r_qp_QPlogS>
    -0.951

> <r_qp_CIQPlogS>
    -0.924

> <r_qp_QPlogHERG>
    -2.586

> <r_qp_QPPCaco>
   719.425

> <r_qp_QPlogBB>
    -0.390

> <r_qp_QPPMDCK>
   346.552

> <r_qp_QPlogKp>
    -3.494

> <r_qp_IP(eV)>
    10.582

> <r_qp_EA(eV)>
     0.475

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.713

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.189

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.327

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
5.53679

$$$$
LBS_UY_216
                    3D
 Structure written by MMmdl.
 21 22  0  0  1  0            999 V2000
    1.3880    0.9550    0.0140 C   0  0  0  0  0  0
    2.4560    1.3340    0.7130 C   0  0  0  0  0  0
    2.6600    2.2750    1.1940 H   0  0  0  0  0  0
    0.1290    1.7040   -0.2560 C   0  0  0  0  0  0
    0.3070    2.4880   -1.0000 H   0  0  0  0  0  0
   -0.2160    2.1890    0.6640 H   0  0  0  0  0  0
   -0.9610    0.7540   -0.7760 C   0  0  0  0  0  0
   -0.7740    0.5330   -1.8350 H   0  0  0  0  0  0
   -1.9270    1.2690   -0.7220 H   0  0  0  0  0  0
   -1.0190   -0.5640    0.0080 C   0  0  2  0  0  0
   -1.7520   -1.2300   -0.4600 H   0  0  0  0  0  0
   -1.5080   -0.2700    1.3180 O   0  0  0  0  0  0
   -1.6400   -1.1160    1.7810 H   0  0  0  0  0  0
    0.3380   -1.2830    0.1260 C   0  0  0  0  0  0
    0.3020   -2.2190   -0.4460 H   0  0  0  0  0  0
    0.5340   -1.5860    1.1630 H   0  0  0  0  0  0
    1.5020   -0.4540   -0.4160 C   0  0  2  0  0  0
    1.5600   -0.5290   -1.5080 H   0  0  0  0  0  0
    3.3380    0.1630    0.7780 C   0  0  0  0  0  0
    2.7460   -0.8870    0.1340 O   0  0  0  0  0  0
    4.4220    0.1400    1.3340 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  4  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 14  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
M  END
> <s_m_entry_id>
142

> <s_m_entry_name>
ConMedNP_fragmentlike.142

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   154.165

> <r_qp_dipole>
     6.527

> <r_qp_SASA>
   332.391

> <r_qp_FOSA>
   178.302

> <r_qp_FISA>
   113.722

> <r_qp_PISA>
    40.367

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   529.242

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0805040

> <r_qp_ACxDN^.5/SA>
   0.0141400

> <r_qp_glob>
   0.9519610

> <r_qp_QPpolrz>
    14.770

> <r_qp_QPlogPC16>
     4.855

> <r_qp_QPlogPoct>
     9.342

> <r_qp_QPlogPw>
     7.441

> <r_qp_QPlogPo/w>
     0.047

> <r_qp_QPlogS>
    -0.904

> <r_qp_CIQPlogS>
    -0.924

> <r_qp_QPlogHERG>
    -2.502

> <r_qp_QPPCaco>
   826.941

> <r_qp_QPlogBB>
    -0.333

> <r_qp_QPPMDCK>
   402.856

> <r_qp_QPlogKp>
    -3.377

> <r_qp_IP(eV)>
    10.446

> <r_qp_EA(eV)>
     0.336

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.717

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.435

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.490

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
8.066493

$$$$
EYONG_7
                    3D
 Structure written by MMmdl.
 13 13  0  0  1  0            999 V2000
    1.2000    0.6490    0.1990 C   0  0  0  0  0  0
    2.4060    1.2430    0.5070 O   0  0  0  0  0  0
    2.2430    2.1210    0.8890 H   0  0  0  0  0  0
    0.0200    1.2440    0.4180 C   0  0  0  0  0  0
   -0.0310    2.2370    0.8550 H   0  0  0  0  0  0
   -1.2450    0.6300    0.0990 C   0  0  0  0  0  0
   -2.1440    1.2000    0.3170 H   0  0  0  0  0  0
   -1.3410   -0.5860   -0.4420 C   0  0  0  0  0  0
   -2.2900   -1.0500   -0.6830 H   0  0  0  0  0  0
   -0.1160   -1.3470   -0.7330 C   0  0  0  0  0  0
   -0.1690   -2.4650   -1.2290 O   0  0  0  0  0  0
    1.2150   -0.7120   -0.4020 C   0  0  0  0  0  0
    2.2510   -1.3260   -0.6350 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
M  END
> <s_m_entry_id>
143

> <s_m_entry_name>
ConMedNP_fragmentlike.143

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   124.096

> <r_qp_dipole>
     7.519

> <r_qp_SASA>
   295.422

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   164.820

> <r_qp_PISA>
   130.602

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   437.301

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.1292980

> <r_qp_ACxDN^.5/SA>
   0.0160790

> <r_qp_glob>
   0.9431400

> <r_qp_QPpolrz>
    11.952

> <r_qp_QPlogPC16>
     4.735

> <r_qp_QPlogPoct>
     9.437

> <r_qp_QPlogPw>
     8.362

> <r_qp_QPlogPo/w>
    -0.717

> <r_qp_QPlogS>
    -0.371

> <r_qp_CIQPlogS>
    -0.598

> <r_qp_QPlogHERG>
    -3.075

> <r_qp_QPPCaco>
   270.964

> <r_qp_QPlogBB>
    -0.732

> <r_qp_QPPMDCK>
   120.613

> <r_qp_QPlogKp>
    -4.001

> <r_qp_IP(eV)>
     9.821

> <r_qp_EA(eV)>
     1.666

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.913

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    66.295

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.487

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
9

> <r_qp_Jm>
5.26664

$$$$
JFA_UY_079
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.3110    0.8510   -0.3900 C   0  0  0  0  0  0
    0.2490    0.7160   -1.3020 C   0  0  0  0  0  0
    0.1520    1.3980   -2.1440 H   0  0  0  0  0  0
   -0.7020   -0.2920   -1.1520 C   0  0  0  0  0  0
   -1.5170   -0.3840   -1.8650 H   0  0  0  0  0  0
   -0.6030   -1.1770   -0.0860 C   0  0  0  0  0  0
   -1.3420   -1.9650    0.0370 H   0  0  0  0  0  0
    0.4460   -1.0550    0.8280 C   0  0  0  0  0  0
    0.4820   -1.7700    1.6440 H   0  0  0  0  0  0
    1.4130   -0.0430    0.6880 C   0  0  0  0  0  0
    2.4930    0.0980    1.6120 N   0  0  0  0  0  0
    2.6080   -0.8240    2.7340 C   0  0  0  0  0  0
    3.4780   -0.6020    3.3590 H   0  0  0  0  0  0
    2.7220   -1.8450    2.3560 H   0  0  0  0  0  0
    1.7160   -0.7460    3.3640 H   0  0  0  0  0  0
    3.4570    1.1030    1.4770 C   0  0  0  0  0  0
    4.3950    1.2420    2.2610 O   0  0  0  0  0  0
    3.3230    2.0380    0.3230 C   0  0  0  0  0  0
    2.3140    1.9130   -0.5480 C   0  0  0  0  0  0
    2.1260    2.7400   -1.6380 O   0  0  0  0  0  0
    4.2950    3.0930    0.1420 C   0  0  0  0  0  0
    5.1110    3.1890    0.8520 H   0  0  0  0  0  0
    4.1780    3.9340   -0.8910 C   0  0  0  0  0  0
    4.9100    4.7260   -1.0250 H   0  0  0  0  0  0
    3.0510    3.8190   -1.8910 C   0  0  0  0  0  0
    3.6290    3.5770   -3.2890 C   0  0  0  0  0  0
    4.3020    4.3840   -3.6000 H   0  0  0  0  0  0
    2.8280    3.4910   -4.0330 H   0  0  0  0  0  0
    4.1850    2.6330   -3.3250 H   0  0  0  0  0  0
    2.2260    5.1100   -1.8830 C   0  0  0  0  0  0
    1.7670    5.2750   -0.9010 H   0  0  0  0  0  0
    1.4010    5.0500   -2.6020 H   0  0  0  0  0  0
    2.8350    5.9880   -2.1300 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
M  END
> <s_m_entry_id>
144

> <s_m_entry_name>
ConMedNP_fragmentlike.144

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   241.289

> <r_qp_dipole>
     4.011

> <r_qp_SASA>
   483.134

> <r_qp_FOSA>
   221.872

> <r_qp_FISA>
    45.241

> <r_qp_PISA>
   216.021

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   824.072

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0195220

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8798480

> <r_qp_QPpolrz>
    28.888

> <r_qp_QPlogPC16>
     7.765

> <r_qp_QPlogPoct>
    11.349

> <r_qp_QPlogPw>
     6.353

> <r_qp_QPlogPo/w>
     2.898

> <r_qp_QPlogS>
    -3.414

> <r_qp_CIQPlogS>
    -3.232

> <r_qp_QPlogHERG>
    -4.506

> <r_qp_QPPCaco>
  3688.757

> <r_qp_QPlogBB>
     0.174

> <r_qp_QPPMDCK>
  2028.058

> <r_qp_QPlogKp>
    -1.592

> <r_qp_IP(eV)>
     8.689

> <r_qp_EA(eV)>
     0.775

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.007

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    34.835

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
2.405134

$$$$
EYONG_1
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.2800    0.7060    0.0200 C   0  0  0  0  0  0
    0.0790    1.4190   -0.0800 C   0  0  0  0  0  0
    0.0620    2.4990    0.0550 H   0  0  0  0  0  0
   -1.1080    0.7440   -0.3530 C   0  0  0  0  0  0
   -2.0430    1.2930   -0.4320 H   0  0  0  0  0  0
   -1.0920   -0.6370   -0.5260 C   0  0  0  0  0  0
   -2.0160   -1.1680   -0.7400 H   0  0  0  0  0  0
    0.1110   -1.3430   -0.4250 C   0  0  0  0  0  0
    0.0880   -2.4220   -0.5670 H   0  0  0  0  0  0
    1.3200   -0.6830   -0.1500 C   0  0  0  0  0  0
    2.5900   -1.4250   -0.0430 C   0  0  0  0  0  0
    3.7550   -0.8120    0.2090 C   0  0  0  0  0  0
    3.8030    0.6500    0.4160 C   0  0  0  0  0  0
    2.5210    1.4300    0.3090 C   0  0  0  0  0  0
    4.8470    1.2360    0.6720 O   0  0  0  0  0  0
    2.5340    2.6460    0.4640 O   0  0  0  0  0  0
    2.4720   -2.7900   -0.2180 O   0  0  0  0  0  0
    3.6060   -3.6130    0.1110 C   0  0  0  0  0  0
    3.4260   -4.9200   -0.6740 C   0  0  0  0  0  0
    3.3860   -4.7250   -1.7520 H   0  0  0  0  0  0
    2.4770   -5.4040   -0.4150 H   0  0  0  0  0  0
    4.2400   -5.6250   -0.4790 H   0  0  0  0  0  0
    3.5690   -3.9330    1.6130 C   0  0  0  0  0  0
    3.6160   -3.0270    2.2270 H   0  0  0  0  0  0
    4.3980   -4.5870    1.9040 H   0  0  0  0  0  0
    2.6280   -4.4280    1.8800 H   0  0  0  0  0  0
    4.9220   -2.9470   -0.3160 C   0  0  0  0  0  0
    4.9400   -2.8520   -1.4110 H   0  0  0  0  0  0
    5.7880   -3.5590   -0.0360 H   0  0  0  0  0  0
    5.0570   -1.5480    0.2750 C   0  0  0  0  0  0
    5.8380   -1.0110   -0.2770 H   0  0  0  0  0  0
    5.3860   -1.6100    1.3200 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 30  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
M  END
> <s_m_entry_id>
145

> <s_m_entry_name>
ConMedNP_fragmentlike.145

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   242.274

> <r_qp_dipole>
     6.978

> <r_qp_SASA>
   468.259

> <r_qp_FOSA>
   208.912

> <r_qp_FISA>
    95.381

> <r_qp_PISA>
   163.967

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   805.411

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0604590

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8940410

> <r_qp_QPpolrz>
    27.644

> <r_qp_QPlogPC16>
     7.659

> <r_qp_QPlogPoct>
    12.212

> <r_qp_QPlogPw>
     7.289

> <r_qp_QPlogPo/w>
     1.768

> <r_qp_QPlogS>
    -2.604

> <r_qp_CIQPlogS>
    -2.660

> <r_qp_QPlogHERG>
    -4.028

> <r_qp_QPPCaco>
  1234.257

> <r_qp_QPlogBB>
    -0.232

> <r_qp_QPPMDCK>
   621.082

> <r_qp_QPlogKp>
    -2.700

> <r_qp_IP(eV)>
     9.389

> <r_qp_EA(eV)>
     1.402

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.315

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.629

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.853

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
1.204863

$$$$
BNG_UY_149
                    3D
 Structure written by MMmdl.
 20 22  0  0  1  0            999 V2000
    1.3480    0.6670   -0.2050 C   0  0  0  0  0  0
    0.2370    1.2780    0.3950 C   0  0  0  0  0  0
    0.2430    2.3350    0.6480 H   0  0  0  0  0  0
   -0.9010    0.4940    0.6700 C   0  0  0  0  0  0
   -0.8810   -0.8570    0.3370 C   0  0  0  0  0  0
    0.1980   -1.5020   -0.2590 C   0  0  0  0  0  0
    0.1730   -2.5560   -0.5030 H   0  0  0  0  0  0
    1.3080   -0.6950   -0.5170 C   0  0  0  0  0  0
   -2.1770    0.7280    1.2480 C   0  0  0  0  0  0
   -2.5640    1.6610    1.6310 H   0  0  0  0  0  0
   -2.8400   -0.4770    1.2280 C   0  0  0  0  0  0
   -3.8210   -0.7970    1.5500 H   0  0  0  0  0  0
   -2.0620   -1.4440    0.6770 O   0  0  0  0  0  0
    2.4180   -1.3250   -1.1220 O   0  0  0  0  0  0
    3.5790   -0.6140   -1.4240 C   0  0  0  0  0  0
    3.5920    0.8160   -1.0840 C   0  0  0  0  0  0
    2.5520    1.4230   -0.5140 C   0  0  0  0  0  0
    4.5500   -1.1460   -1.9480 O   0  0  0  0  0  0
    4.5010    1.3550   -1.3250 H   0  0  0  0  0  0
    2.5870    2.4800   -0.2740 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 18  2  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 20  1  0  0  0
M  END
> <s_m_entry_id>
146

> <s_m_entry_name>
ConMedNP_fragmentlike.146

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   186.167

> <r_qp_dipole>
     7.184

> <r_qp_SASA>
   347.252

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
    71.885

> <r_qp_PISA>
   275.367

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   569.880

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0905590

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9572860

> <r_qp_QPpolrz>
    19.282

> <r_qp_QPlogPC16>
     6.474

> <r_qp_QPlogPoct>
     8.909

> <r_qp_QPlogPw>
     5.872

> <r_qp_QPlogPo/w>
     0.943

> <r_qp_QPlogS>
    -1.063

> <r_qp_CIQPlogS>
    -2.414

> <r_qp_QPlogHERG>
    -3.536

> <r_qp_QPPCaco>
  2061.626

> <r_qp_QPlogBB>
     0.041

> <r_qp_QPPMDCK>
  1081.368

> <r_qp_QPlogKp>
    -1.874

> <r_qp_IP(eV)>
     9.198

> <r_qp_EA(eV)>
     1.037

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.530

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.783

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.582

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
147.486872

$$$$
EDO_UY_46
                    3D
 Structure written by MMmdl.
 20 22  0  0  1  0            999 V2000
    1.2870    0.5490    0.6190 C   0  0  0  0  0  0
    0.2580    1.4750    0.8450 C   0  0  0  0  0  0
    0.4740    2.5170    1.0620 H   0  0  0  0  0  0
   -1.0780    1.0300    0.7860 C   0  0  0  0  0  0
   -1.3270   -0.3100    0.5050 C   0  0  0  0  0  0
   -2.6680   -0.5480    0.4900 O   0  0  0  0  0  0
   -3.2820    0.6330    0.7600 C   0  0  0  0  0  0
   -4.3620    0.6010    0.7820 H   0  0  0  0  0  0
   -0.3370   -1.2600    0.2750 C   0  0  0  0  0  0
   -0.5730   -2.2940    0.0600 H   0  0  0  0  0  0
    0.9740   -0.7840    0.3420 C   0  0  0  0  0  0
    1.9990   -1.7290    0.1120 O   0  0  0  0  0  0
    3.3440   -1.3640    0.1540 C   0  0  0  0  0  0
    4.2440   -2.1700   -0.0430 O   0  0  0  0  0  0
    3.6430    0.0460    0.4470 C   0  0  0  0  0  0
    4.6920    0.3150    0.4770 H   0  0  0  0  0  0
    2.6860    0.9460    0.6660 C   0  0  0  0  0  0
    2.9320    1.9810    0.8810 H   0  0  0  0  0  0
   -2.3540    1.6320    0.9490 C   0  0  0  0  0  0
   -2.5700    2.6660    1.1760 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 19  2  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
147

> <s_m_entry_name>
ConMedNP_fragmentlike.147

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   186.167

> <r_qp_dipole>
     7.174

> <r_qp_SASA>
   346.796

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
    71.888

> <r_qp_PISA>
   274.908

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   568.857

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0904800

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9573980

> <r_qp_QPpolrz>
    19.237

> <r_qp_QPlogPC16>
     6.461

> <r_qp_QPlogPoct>
     8.891

> <r_qp_QPlogPw>
     5.868

> <r_qp_QPlogPo/w>
     0.941

> <r_qp_QPlogS>
    -1.055

> <r_qp_CIQPlogS>
    -2.414

> <r_qp_QPlogHERG>
    -3.532

> <r_qp_QPPCaco>
  2061.509

> <r_qp_QPlogBB>
     0.041

> <r_qp_QPPMDCK>
  1081.302

> <r_qp_QPlogKp>
    -1.876

> <r_qp_IP(eV)>
     9.196

> <r_qp_EA(eV)>
     1.034

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.533

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.771

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.580

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
149.877231

$$$$
OTH_UD_XX29
                    3D
 Structure written by MMmdl.
 24 26  0  0  1  0            999 V2000
    3.3560    0.2370   -0.4160 O   0  0  0  0  0  0
    4.7100    0.2120   -0.4960 C   0  0  0  0  0  0
    3.0140    1.5300   -0.1510 C   0  0  0  0  0  0
    1.9540    1.7190   -0.0570 H   0  0  0  0  0  0
    4.1370    2.3250   -0.0610 C   0  0  0  0  0  0
    4.1600    3.3870    0.1400 H   0  0  0  0  0  0
    5.4120   -0.9160   -0.7490 N   0  0  0  0  0  0
    4.7350   -2.1870   -0.9540 C   0  0  0  0  0  0
    3.6440   -2.1090   -0.8780 H   0  0  0  0  0  0
    5.0500   -2.9190   -0.2020 H   0  0  0  0  0  0
    4.9520   -2.5850   -1.9520 H   0  0  0  0  0  0
    6.8240   -0.8220   -0.8100 C   0  0  0  0  0  0
    7.4700    0.4320   -0.6060 C   0  0  0  0  0  0
    6.6610    1.6560   -0.3280 C   0  0  0  0  0  0
    7.1920    2.7460   -0.1500 O   0  0  0  0  0  0
    5.2340    1.4640   -0.2860 C   0  0  0  0  0  0
    7.6480   -1.9300   -1.0660 C   0  0  0  0  0  0
    7.2280   -2.9180   -1.2320 H   0  0  0  0  0  0
    9.0420   -1.8040   -1.1200 C   0  0  0  0  0  0
    9.6550   -2.6790   -1.3200 H   0  0  0  0  0  0
    9.6480   -0.5660   -0.9170 C   0  0  0  0  0  0
   10.7310   -0.4770   -0.9600 H   0  0  0  0  0  0
    8.8650    0.5550   -0.6600 C   0  0  0  0  0  0
    9.3440    1.5190   -0.5030 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  2  7  1  0  0  0
  2 16  2  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
148

> <s_m_entry_name>
ConMedNP_fragmentlike.148

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   199.209

> <r_qp_dipole>
     5.311

> <r_qp_SASA>
   407.063

> <r_qp_FOSA>
    86.206

> <r_qp_FISA>
    50.606

> <r_qp_PISA>
   270.251

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   657.470

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0429070

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8982990

> <r_qp_QPpolrz>
    22.739

> <r_qp_QPlogPC16>
     6.623

> <r_qp_QPlogPoct>
     9.244

> <r_qp_QPlogPw>
     5.836

> <r_qp_QPlogPo/w>
     1.899

> <r_qp_QPlogS>
    -2.360

> <r_qp_CIQPlogS>
    -2.691

> <r_qp_QPlogHERG>
    -4.466

> <r_qp_QPPCaco>
  3281.013

> <r_qp_QPlogBB>
     0.145

> <r_qp_QPPMDCK>
  1786.872

> <r_qp_QPlogKp>
    -1.500

> <r_qp_IP(eV)>
     8.210

> <r_qp_EA(eV)>
     0.373

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.276

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    38.575

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
15

> <r_qp_Jm>
27.47418

$$$$
BNG_UY_058
                    3D
 Structure written by MMmdl.
 14 14  0  0  1  0            999 V2000
    1.2020    0.6920    0.0020 C   0  0  0  0  0  0
    2.4050    1.3370    0.0020 O   0  0  0  0  0  0
    2.2460    2.2950    0.0020 H   0  0  0  0  0  0
    0.0010    1.3980    0.0020 C   0  0  0  0  0  0
   -0.0160    2.4840    0.0020 H   0  0  0  0  0  0
   -1.2070    0.6980    0.0020 C   0  0  0  0  0  0
   -2.1490    1.2410    0.0020 H   0  0  0  0  0  0
   -1.2100   -0.6990    0.0020 C   0  0  0  0  0  0
   -2.1580   -1.2280    0.0020 H   0  0  0  0  0  0
    0.0030   -1.3860    0.0010 C   0  0  0  0  0  0
    0.0460   -2.7500    0.0010 O   0  0  0  0  0  0
   -0.8630   -3.0920    0.0010 H   0  0  0  0  0  0
    1.2120   -0.6980    0.0010 C   0  0  0  0  0  0
    2.1520   -1.2410    0.0010 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 13  2  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
M  END
> <s_m_entry_id>
149

> <s_m_entry_name>
ConMedNP_fragmentlike.149

> <i_qp_#stars>
6

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   110.112

> <r_qp_dipole>
     3.186

> <r_qp_SASA>
   289.837

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   108.864

> <r_qp_PISA>
   180.973

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   423.888

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.500

> <r_qp_dip^2/V>
   0.0239520

> <r_qp_ACxDN^.5/SA>
   0.0073190

> <r_qp_glob>
   0.9415540

> <r_qp_QPpolrz>
    11.254

> <r_qp_QPlogPC16>
     4.749

> <r_qp_QPlogPoct>
     7.217

> <r_qp_QPlogPw>
     6.354

> <r_qp_QPlogPo/w>
     0.799

> <r_qp_QPlogS>
     0.695

> <r_qp_CIQPlogS>
    -1.136

> <r_qp_QPlogHERG>
    -3.341

> <r_qp_QPPCaco>
   919.481

> <r_qp_QPlogBB>
    -0.376

> <r_qp_QPPMDCK>
   451.798

> <r_qp_QPlogKp>
    -2.696

> <r_qp_IP(eV)>
     9.165

> <r_qp_EA(eV)>
    -0.298

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.690

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.667

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    44.944

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
8

> <r_qp_Jm>
65.839367

$$$$
EYONG_6
                    3D
 Structure written by MMmdl.
 27 29  0  0  1  0            999 V2000
    1.1740    0.6370    0.1940 C   0  0  0  0  0  0
    2.4790    1.2590    0.5180 C   0  0  0  0  0  0
    2.3130    2.2500    0.9490 H   0  0  0  0  0  0
    3.0740    1.3540   -0.3940 H   0  0  0  0  0  0
    3.0120    0.6340    1.2390 H   0  0  0  0  0  0
    0.0170    1.2570    0.4240 C   0  0  0  0  0  0
    0.0620    2.2480    0.8630 H   0  0  0  0  0  0
   -1.3000    0.6700    0.1160 C   0  0  0  0  0  0
   -1.3460   -0.6160   -0.4530 C   0  0  0  0  0  0
   -0.1020   -1.3520   -0.7310 C   0  0  0  0  0  0
   -0.1150   -2.4730   -1.2260 O   0  0  0  0  0  0
    1.2100   -0.7030   -0.3950 C   0  0  0  0  0  0
    2.2680   -1.2790   -0.6090 O   0  0  0  0  0  0
   -2.5270    1.3620    0.3740 C   0  0  0  0  0  0
   -2.5180    2.3500    0.8100 H   0  0  0  0  0  0
   -3.7540    0.7300    0.0490 C   0  0  0  0  0  0
   -3.7520   -0.5700   -0.5230 C   0  0  0  0  0  0
   -2.5590   -1.2280   -0.7680 C   0  0  0  0  0  0
   -2.5860   -2.2230   -1.2080 H   0  0  0  0  0  0
   -4.9830    1.3960    0.2960 C   0  0  0  0  0  0
   -4.9840    2.3840    0.7320 H   0  0  0  0  0  0
   -6.2120    0.7620   -0.0290 C   0  0  0  0  0  0
   -7.1470    1.2680    0.1590 H   0  0  0  0  0  0
   -6.2100   -0.5380   -0.6010 C   0  0  0  0  0  0
   -7.1440   -1.0200   -0.8490 H   0  0  0  0  0  0
   -4.9810   -1.2040   -0.8480 C   0  0  0  0  0  0
   -4.9800   -2.1920   -1.2840 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
M  END
> <s_m_entry_id>
150

> <s_m_entry_name>
ConMedNP_fragmentlike.151

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   222.243

> <r_qp_dipole>
     7.288

> <r_qp_SASA>
   449.360

> <r_qp_FOSA>
    83.463

> <r_qp_FISA>
    95.326

> <r_qp_PISA>
   270.571

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   746.152

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0711840

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8853650

> <r_qp_QPpolrz>
    26.291

> <r_qp_QPlogPC16>
     7.756

> <r_qp_QPlogPoct>
    11.619

> <r_qp_QPlogPw>
     7.229

> <r_qp_QPlogPo/w>
     1.872

> <r_qp_QPlogS>
    -2.638

> <r_qp_CIQPlogS>
    -2.776

> <r_qp_QPlogHERG>
    -4.677

> <r_qp_QPPCaco>
  1235.732

> <r_qp_QPlogBB>
    -0.247

> <r_qp_QPPMDCK>
   621.884

> <r_qp_QPlogKp>
    -2.323

> <r_qp_IP(eV)>
     8.840

> <r_qp_EA(eV)>
     1.463

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.286

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.247

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.896

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
2.42908

$$$$
EYONG_3
                    3D
 Structure written by MMmdl.
 24 26  0  0  1  0            999 V2000
    1.1130    0.7250    0.2520 C   0  0  0  0  0  0
    2.0470    1.2120    0.5060 H   0  0  0  0  0  0
   -0.0700    1.3060    0.4580 C   0  0  0  0  0  0
   -0.1110    2.3010    0.8940 H   0  0  0  0  0  0
   -1.3330    0.6520    0.1160 C   0  0  0  0  0  0
   -1.3540   -0.6260   -0.4480 C   0  0  0  0  0  0
   -0.0830   -1.3190   -0.6990 C   0  0  0  0  0  0
   -0.0490   -2.4410   -1.1920 O   0  0  0  0  0  0
    1.2020   -0.6190   -0.3370 C   0  0  0  0  0  0
    2.2840   -1.1600   -0.5290 O   0  0  0  0  0  0
   -2.5490    1.3070    0.3520 C   0  0  0  0  0  0
   -2.5480    2.3040    0.7920 H   0  0  0  0  0  0
   -3.7770    0.6990    0.0330 C   0  0  0  0  0  0
   -3.7840   -0.5960   -0.5380 C   0  0  0  0  0  0
   -2.5640   -1.2480   -0.7730 C   0  0  0  0  0  0
   -2.5550   -2.2450   -1.2120 H   0  0  0  0  0  0
   -5.0000    1.3490    0.2680 C   0  0  0  0  0  0
   -5.0200    2.3450    0.7050 H   0  0  0  0  0  0
   -6.2120    0.7340   -0.0550 C   0  0  0  0  0  0
   -7.1500    1.2490    0.1320 H   0  0  0  0  0  0
   -6.2160   -0.5400   -0.6160 C   0  0  0  0  0  0
   -7.1580   -1.0200   -0.8670 H   0  0  0  0  0  0
   -5.0110   -1.2010   -0.8560 C   0  0  0  0  0  0
   -5.0380   -2.1960   -1.2960 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  9  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
151

> <s_m_entry_name>
ConMedNP_fragmentlike.152

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   208.216

> <r_qp_dipole>
     7.718

> <r_qp_SASA>
   420.115

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   106.943

> <r_qp_PISA>
   313.171

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   688.896

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0864730

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8979110

> <r_qp_QPpolrz>
    24.406

> <r_qp_QPlogPC16>
     7.647

> <r_qp_QPlogPoct>
    11.317

> <r_qp_QPlogPw>
     7.528

> <r_qp_QPlogPo/w>
     1.468

> <r_qp_QPlogS>
    -2.084

> <r_qp_CIQPlogS>
    -2.478

> <r_qp_QPlogHERG>
    -4.677

> <r_qp_QPPCaco>
   958.864

> <r_qp_QPlogBB>
    -0.321

> <r_qp_QPPMDCK>
   472.750

> <r_qp_QPlogKp>
    -2.387

> <r_qp_IP(eV)>
     8.990

> <r_qp_EA(eV)>
     1.474

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.452

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.909

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.854

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
7.035383

$$$$
EYONG_4
                    3D
 Structure written by MMmdl.
 24 26  0  0  1  0            999 V2000
    1.1740    0.6370    0.1940 C   0  0  0  0  0  0
    2.1280    1.0920    0.4310 H   0  0  0  0  0  0
    0.0170    1.2570    0.4240 C   0  0  0  0  0  0
    0.0620    2.2480    0.8630 H   0  0  0  0  0  0
   -1.3000    0.6700    0.1160 C   0  0  0  0  0  0
   -1.3460   -0.6160   -0.4530 C   0  0  0  0  0  0
   -0.1020   -1.3520   -0.7310 C   0  0  0  0  0  0
   -0.1150   -2.4730   -1.2260 O   0  0  0  0  0  0
    1.2100   -0.7030   -0.3950 C   0  0  0  0  0  0
    2.2680   -1.2790   -0.6090 O   0  0  0  0  0  0
   -2.5270    1.3620    0.3740 C   0  0  0  0  0  0
   -3.7540    0.7210    0.0450 C   0  0  0  0  0  0
   -3.7520   -0.5610   -0.5190 C   0  0  0  0  0  0
   -4.6880   -1.0560   -0.7720 H   0  0  0  0  0  0
   -2.5590   -1.2280   -0.7680 C   0  0  0  0  0  0
   -2.5860   -2.2230   -1.2080 H   0  0  0  0  0  0
   -2.6230    2.6600    0.9420 C   0  0  0  0  0  0
   -1.7380    3.2220    1.2230 H   0  0  0  0  0  0
   -3.8540    3.2840    1.1710 C   0  0  0  0  0  0
   -3.8830    4.2790    1.6080 H   0  0  0  0  0  0
   -5.0330    2.6350    0.8400 C   0  0  0  0  0  0
   -5.9910    3.1160    1.0160 H   0  0  0  0  0  0
   -4.9810    1.3620    0.2810 C   0  0  0  0  0  0
   -5.9190    0.8690    0.0290 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  9  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
152

> <s_m_entry_name>
ConMedNP_fragmentlike.153

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   208.216

> <r_qp_dipole>
     7.611

> <r_qp_SASA>
   413.801

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   106.483

> <r_qp_PISA>
   307.318

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   681.700

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0849730

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9052510

> <r_qp_QPpolrz>
    24.063

> <r_qp_QPlogPC16>
     7.589

> <r_qp_QPlogPoct>
    11.180

> <r_qp_QPlogPw>
     7.470

> <r_qp_QPlogPo/w>
     1.417

> <r_qp_QPlogS>
    -1.964

> <r_qp_CIQPlogS>
    -2.478

> <r_qp_QPlogHERG>
    -4.531

> <r_qp_QPPCaco>
   968.539

> <r_qp_QPlogBB>
    -0.303

> <r_qp_QPPMDCK>
   477.908

> <r_qp_QPlogKp>
    -2.399

> <r_qp_IP(eV)>
     8.961

> <r_qp_EA(eV)>
     1.837

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.473

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.691

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.629

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
9.01118

$$$$
AN_UY_230
                    3D
 Structure written by MMmdl.
 17 18  0  0  1  0            999 V2000
    1.2990    0.7220    0.0170 C   0  0  0  0  0  0
    0.0780    1.3890    0.1340 C   0  0  0  0  0  0
    0.0410    2.4720    0.2240 H   0  0  0  0  0  0
   -1.1180    0.6630    0.1360 C   0  0  0  0  0  0
   -2.0680    1.1850    0.2270 H   0  0  0  0  0  0
   -1.0990   -0.7290    0.0220 C   0  0  0  0  0  0
   -2.0320   -1.2870    0.0250 H   0  0  0  0  0  0
    0.1160   -1.4030   -0.0950 C   0  0  0  0  0  0
    0.1390   -2.4840   -0.1840 H   0  0  0  0  0  0
    1.2990   -0.6670   -0.0960 C   0  0  0  0  0  0
    2.5060   -1.3830   -0.2160 O   0  0  0  0  0  0
    3.7350   -0.7210   -0.2250 C   0  0  0  0  0  0
    4.7970   -1.3220   -0.3280 O   0  0  0  0  0  0
    3.7060    0.7450   -0.1040 C   0  0  0  0  0  0
    4.6690    1.2430   -0.1130 H   0  0  0  0  0  0
    2.5680    1.4290    0.0090 C   0  0  0  0  0  0
    2.5710    2.5100    0.0970 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 16 17  1  0  0  0
M  END
> <s_m_entry_id>
153

> <s_m_entry_name>
ConMedNP_fragmentlike.154

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   146.145

> <r_qp_dipole>
     6.309

> <r_qp_SASA>
   329.154

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
    71.840

> <r_qp_PISA>
   257.314

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   512.211

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0777050

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9405850

> <r_qp_QPpolrz>
    16.802

> <r_qp_QPlogPC16>
     5.551

> <r_qp_QPlogPoct>
     7.530

> <r_qp_QPlogPw>
     5.213

> <r_qp_QPlogPo/w>
     1.389

> <r_qp_QPlogS>
    -1.853

> <r_qp_CIQPlogS>
    -1.616

> <r_qp_QPlogHERG>
    -3.721

> <r_qp_QPPCaco>
  2063.661

> <r_qp_QPlogBB>
     0.022

> <r_qp_QPPMDCK>
  1082.522

> <r_qp_QPlogKp>
    -1.937

> <r_qp_IP(eV)>
     9.613

> <r_qp_EA(eV)>
     0.966

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.564

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.405

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    40.773

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
120.791635

$$$$
BNG_UY_080
                    3D
 Structure written by MMmdl.
 18 18  0  0  1  0            999 V2000
    1.3780    0.7240   -0.0270 C   0  0  0  0  0  0
    1.2420    0.7430    1.0600 H   0  0  0  0  0  0
    2.3360    1.2160   -0.2310 H   0  0  0  0  0  0
    0.3810    1.5320   -0.6780 O   0  0  0  0  0  0
   -0.9440    1.3820   -0.4570 C   0  0  0  0  0  0
   -1.7600    2.1600   -0.9450 O   0  0  0  0  0  0
   -1.3760    0.2230    0.4030 C   0  0  0  0  0  0
   -2.4640    0.3150    0.5250 H   0  0  0  0  0  0
   -0.9560    0.3140    1.4090 H   0  0  0  0  0  0
   -1.0830   -1.1190   -0.2520 C   0  0  0  0  0  0
   -1.2850   -1.0750   -1.3290 H   0  0  0  0  0  0
   -1.7640   -1.8690    0.1690 H   0  0  0  0  0  0
    0.3460   -1.6000   -0.0150 C   0  0  0  0  0  0
    0.4580   -2.5970   -0.4580 H   0  0  0  0  0  0
    0.5170   -1.7190    1.0620 H   0  0  0  0  0  0
    1.4180   -0.6840   -0.6000 C   0  0  0  0  0  0
    1.3100   -0.6490   -1.6910 H   0  0  0  0  0  0
    2.3960   -1.1290   -0.3800 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
  1 16  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
M  END
> <s_m_entry_id>
154

> <s_m_entry_name>
ConMedNP_fragmentlike.155

> <i_qp_#stars>
10

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   114.144

> <r_qp_dipole>
     5.882

> <r_qp_SASA>
   271.962

> <r_qp_FOSA>
   209.578

> <r_qp_FISA>
    62.384

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   431.262

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0802340

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   1.0150440

> <r_qp_QPpolrz>
    11.105

> <r_qp_QPlogPC16>
     3.712

> <r_qp_QPlogPoct>
     5.485

> <r_qp_QPlogPw>
     3.753

> <r_qp_QPlogPo/w>
     0.216

> <r_qp_QPlogS>
     0.200

> <r_qp_CIQPlogS>
     0.219

> <r_qp_QPlogHERG>
    -1.289

> <r_qp_QPPCaco>
  2536.950

> <r_qp_QPlogBB>
     0.160

> <r_qp_QPPMDCK>
  1353.204

> <r_qp_QPlogKp>
    -2.669

> <r_qp_IP(eV)>
    10.809

> <r_qp_EA(eV)>
    -1.081

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.933

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.141

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    38.876

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
7

> <i_qp_#in34>
0

> <i_qp_#in56>
0

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
8

> <r_qp_Jm>
387.383127

$$$$
