JFA_UY_012
                    3D
 Structure written by MMmdl.
 66 71  0  0  1  0            999 V2000
    1.6450    0.4440    0.2300 C   0  0  0  0  0  0
    0.3840    1.0740    0.2330 C   0  0  0  0  0  0
    0.2820    2.1040   -0.0950 H   0  0  0  0  0  0
   -0.7400    0.3590    0.6640 C   0  0  0  0  0  0
   -1.7150    0.8420    0.6680 H   0  0  0  0  0  0
   -0.6230   -0.9640    1.0870 C   0  0  0  0  0  0
   -1.5080   -1.5020    1.4180 H   0  0  0  0  0  0
    0.6170   -1.6120    1.0920 C   0  0  0  0  0  0
    0.7040   -2.6420    1.4210 H   0  0  0  0  0  0
    1.7330   -0.8840    0.6600 C   0  0  0  0  0  0
    3.0550   -1.2640    0.5600 N   0  0  0  0  0  0
    3.4090   -2.1800    0.8020 H   0  0  0  0  0  0
    3.8060   -0.2200    0.0920 C   0  0  0  0  0  0
    2.9590    0.8450   -0.1310 C   0  0  0  0  0  0
    5.2820   -0.2580   -0.1370 C   0  0  1  0  0  0
    5.5230   -1.1160   -0.7760 H   0  0  0  0  0  0
    5.7200    0.9560   -0.8690 N   0  0  0  0  0  0
    4.7280    1.8240   -1.5340 C   0  0  0  0  0  0
    4.4320    1.2990   -2.4510 H   0  0  0  0  0  0
    5.1930    2.7670   -1.8420 H   0  0  0  0  0  0
    3.4880    2.1210   -0.6740 C   0  0  0  0  0  0
    2.7340    2.6380   -1.2760 H   0  0  0  0  0  0
    3.7640    2.7770    0.1600 H   0  0  0  0  0  0
    6.0320   -0.3430    1.1940 C   0  0  0  0  0  0
    5.7270   -1.2220    1.7750 H   0  0  0  0  0  0
    5.7500    0.5220    1.8130 H   0  0  0  0  0  0
    7.5540   -0.3060    0.9970 C   0  0  2  0  0  0
    7.9440    0.3570    1.7850 H   0  0  0  0  0  0
    7.9710    0.3020   -0.3080 C   0  0  0  0  0  0
    7.0740    1.2400   -1.0190 C   0  0  0  0  0  0
    7.5300    2.1640   -1.6840 O   0  0  0  0  0  0
    8.2610   -1.6720    1.1950 C   0  0  1  0  0  0
    8.1800   -1.9540    2.2540 H   0  0  0  0  0  0
    7.6540   -2.7940    0.3660 C   0  0  0  0  0  0
    7.7600   -2.7330   -0.7160 H   0  0  0  0  0  0
    7.0240   -3.8540    0.8860 C   0  0  0  0  0  0
    6.6240   -4.6310    0.2410 H   0  0  0  0  0  0
    6.9020   -3.9780    1.9580 H   0  0  0  0  0  0
    9.7700   -1.4580    0.8800 C   0  0  1  0  0  0
   10.4750   -2.6800    1.1330 O   0  0  0  0  0  0
   11.8460   -2.4560    1.4860 C   0  0  1  0  0  0
   11.8550   -1.9220    2.4460 H   0  0  0  0  0  0
   10.1500   -0.6820    1.5610 H   0  0  0  0  0  0
    9.9880   -1.0010   -0.4670 O   0  0  0  0  0  0
    9.1010   -0.0620   -0.9260 C   0  0  0  0  0  0
    9.4140    0.3080   -1.8960 H   0  0  0  0  0  0
   12.5000   -3.8370    1.6440 C   0  0  2  0  0  0
   12.3660   -4.4340    0.7340 H   0  0  0  0  0  0
   11.8440   -4.5500    2.7040 O   0  0  0  0  0  0
   10.8950   -4.5400    2.4690 H   0  0  0  0  0  0
   13.9950   -3.6830    1.9460 C   0  0  1  0  0  0
   14.6570   -4.9520    1.8560 O   0  0  0  0  0  0
   15.6030   -4.7590    2.0050 H   0  0  0  0  0  0
   14.1360   -3.3400    2.9780 H   0  0  0  0  0  0
   14.6740   -2.7210    0.9580 C   0  0  2  0  0  0
   14.7240   -3.2050   -0.0260 H   0  0  0  0  0  0
   16.0160   -2.5190    1.4080 O   0  0  0  0  0  0
   16.5480   -2.2170    0.6510 H   0  0  0  0  0  0
   13.8870   -1.4070    0.8780 C   0  0  1  0  0  0
   14.4590   -0.4440   -0.1670 C   0  0  0  0  0  0
   13.8030    0.8190   -0.0540 O   0  0  0  0  0  0
   14.0910    1.3610   -0.8080 H   0  0  0  0  0  0
   14.2870   -0.8220   -1.1800 H   0  0  0  0  0  0
   15.5290   -0.2750   -0.0170 H   0  0  0  0  0  0
   13.8830   -0.8940    1.8490 H   0  0  0  0  0  0
   12.5360   -1.7030    0.4980 O   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  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 24  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 32  1  0  0  0
 29 30  1  0  0  0
 29 45  2  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 39  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 66  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 51  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 54  1  0  0  0
 51 55  1  0  0  0
 52 53  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 59  1  0  0  0
 57 58  1  0  0  0
 59 60  1  0  0  0
 59 65  1  0  0  0
 59 66  1  0  0  0
 60 61  1  0  0  0
 60 63  1  0  0  0
 60 64  1  0  0  0
 61 62  1  0  0  0
M  END
> <s_m_entry_id>
1

> <s_m_entry_name>
CamMedNP_druglike.1

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   498.532

> <r_qp_dipole>
     1.627

> <r_qp_SASA>
   774.499

> <r_qp_FOSA>
   324.214

> <r_qp_FISA>
   221.164

> <r_qp_PISA>
   229.121

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1451.245

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    14.900

> <r_qp_dip^2/V>
   0.0018240

> <r_qp_ACxDN^.5/SA>
   0.0430180

> <r_qp_glob>
   0.8003960

> <r_qp_QPpolrz>
    48.976

> <r_qp_QPlogPC16>
    16.040

> <r_qp_QPlogPoct>
    31.962

> <r_qp_QPlogPw>
    24.881

> <r_qp_QPlogPo/w>
     0.653

> <r_qp_QPlogS>
    -4.082

> <r_qp_CIQPlogS>
    -4.200

> <r_qp_QPlogHERG>
    -5.854

> <r_qp_QPPCaco>
    79.177

> <r_qp_QPlogBB>
    -2.220

> <r_qp_QPPMDCK>
    31.905

> <r_qp_QPlogKp>
    -4.020

> <r_qp_IP(eV)>
     8.322

> <r_qp_EA(eV)>
     0.140

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
    -0.552

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    64.751

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   152.434

> <i_qp_#NandO>
10

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
27

> <i_qp_#in34>
0

> <i_qp_#in56>
27

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
36

> <r_qp_Jm>
0.003939

$$$$
MT_UY_015
                    3D
 Structure written by MMmdl.
 69 72  0  0  1  0            999 V2000
    1.2580    0.7160   -0.6550 C   0  0  0  0  0  0
    2.4450    1.5410   -0.9360 C   0  0  0  0  0  0
    0.2900    0.3720   -1.5960 C   0  0  0  0  0  0
    0.1470    1.0470   -2.7750 O   0  0  0  0  0  0
    0.6330    1.8880   -2.6990 H   0  0  0  0  0  0
   -0.5390   -0.7290   -1.3790 C   0  0  0  0  0  0
   -1.2770   -1.0040   -2.1280 H   0  0  0  0  0  0
   -0.3710   -1.5260   -0.2380 C   0  0  0  0  0  0
   -0.9720   -2.4250   -0.1250 H   0  0  0  0  0  0
    0.5690   -1.1800    0.7390 C   0  0  0  0  0  0
    1.2930   -0.0040    0.5590 C   0  0  0  0  0  0
    2.0110    0.2960    1.3200 H   0  0  0  0  0  0
    3.6280    0.8110   -1.1740 C   0  0  0  0  0  0
    3.5160   -0.2430   -1.4120 H   0  0  0  0  0  0
    4.8980    1.3380   -0.9640 C   0  0  0  0  0  0
    6.1060    0.4260   -0.8750 C   0  0  0  0  0  0
    5.9480   -1.1160   -0.9580 C   0  0  0  0  0  0
    6.9500   -1.5020   -1.1950 H   0  0  0  0  0  0
    5.3220   -1.4040   -1.8090 H   0  0  0  0  0  0
    5.5080   -1.8770    0.3190 C   0  0  0  0  0  0
    4.0000   -1.8300    0.6180 C   0  0  0  0  0  0
    3.4620   -2.0670   -0.3060 H   0  0  0  0  0  0
    3.7740   -0.8110    0.9180 H   0  0  0  0  0  0
    6.0870   -1.5210    1.1760 H   0  0  0  0  0  0
    5.7890   -2.9290    0.1780 H   0  0  0  0  0  0
    6.6340    0.6520    0.0610 H   0  0  0  0  0  0
    6.7710    0.7180   -1.6990 H   0  0  0  0  0  0
    4.9680    2.7290   -0.7920 C   0  0  0  0  0  0
    6.1700    3.3750   -0.6560 O   0  0  0  0  0  0
    6.8920    2.7280   -0.6330 H   0  0  0  0  0  0
    3.7980    3.5210   -0.7520 C   0  0  0  0  0  0
    3.9100    4.8860   -0.6210 O   0  0  0  0  0  0
    4.0460    5.4870   -1.9090 C   0  0  0  0  0  0
    4.0970    6.5710   -1.7680 H   0  0  0  0  0  0
    3.1780    5.2690   -2.5410 H   0  0  0  0  0  0
    4.9680    5.1670   -2.4060 H   0  0  0  0  0  0
    2.5300    2.9190   -0.7460 C   0  0  0  0  0  0
    1.3520    3.6060   -0.6150 O   0  0  0  0  0  0
    1.3060    4.4260    0.5520 C   0  0  0  0  0  0
    1.8880    4.0140    1.3840 H   0  0  0  0  0  0
    0.2620    4.4850    0.8740 H   0  0  0  0  0  0
    1.6360    5.4420    0.3140 H   0  0  0  0  0  0
    3.5020   -2.8030    1.7000 C   0  0  2  0  0  0
    3.9700   -3.7660    1.4520 H   0  0  0  0  0  0
    1.9770   -3.1400    1.6610 C   0  0  0  0  0  0
    0.8790   -2.0810    1.9120 C   0  0  0  0  0  0
   -0.0480   -2.6200    2.1550 H   0  0  0  0  0  0
    1.0830   -1.4880    2.8070 H   0  0  0  0  0  0
    1.8240   -3.9080    2.4320 H   0  0  0  0  0  0
    1.7680   -3.6290    0.6990 H   0  0  0  0  0  0
    3.9700   -2.5600    3.0290 O   0  0  0  0  0  0
    3.8680   -1.2350    3.5530 C   0  0  2  0  0  0
    2.9470   -0.7670    3.2020 H   0  0  0  0  0  0
    4.9810   -0.4320    3.1630 O   0  0  0  0  0  0
    4.8760    0.9020    3.6540 C   0  0  0  0  0  0
    3.9720    1.3810    3.2560 H   0  0  0  0  0  0
    5.7240    1.4770    3.2650 H   0  0  0  0  0  0
    4.8960    0.9140    5.1780 C   0  0  1  0  0  0
    4.7040    2.2340    5.6850 O   0  0  0  0  0  0
    5.4750    2.7680    5.4210 H   0  0  0  0  0  0
    5.8660    0.5550    5.5460 H   0  0  0  0  0  0
    3.7880    0.0140    5.7360 C   0  0  2  0  0  0
    2.8030    0.4740    5.5880 H   0  0  0  0  0  0
    3.9690   -0.0850    7.1550 O   0  0  0  0  0  0
    4.0140    0.8400    7.4670 H   0  0  0  0  0  0
    3.8260   -1.3710    5.0860 C   0  0  1  0  0  0
    2.6660   -2.1300    5.4590 O   0  0  0  0  0  0
    2.7400   -2.9740    4.9730 H   0  0  0  0  0  0
    4.6980   -1.9290    5.4500 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
  2 13  2  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  5  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 46  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 28  2  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 43  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 37  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 51  1  0  0  0
 45 46  1  0  0  0
 45 49  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 66  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 58 59  1  0  0  0
 58 61  1  0  0  0
 58 62  1  0  0  0
 59 60  1  0  0  0
 62 63  1  0  0  0
 62 64  1  0  0  0
 62 66  1  0  0  0
 64 65  1  0  0  0
 66 67  1  0  0  0
 66 69  1  0  0  0
 67 68  1  0  0  0
M  END
> <s_m_entry_id>
2

> <s_m_entry_name>
CamMedNP_druglike.2

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   490.549

> <r_qp_dipole>
     5.139

> <r_qp_SASA>
   684.440

> <r_qp_FOSA>
   396.155

> <r_qp_FISA>
   197.727

> <r_qp_PISA>
    90.558

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1379.481

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    11.500

> <r_qp_dip^2/V>
   0.0191440

> <r_qp_ACxDN^.5/SA>
   0.0375700

> <r_qp_glob>
   0.8756020

> <r_qp_QPpolrz>
    44.139

> <r_qp_QPlogPC16>
    14.120

> <r_qp_QPlogPoct>
    28.588

> <r_qp_QPlogPw>
    19.992

> <r_qp_QPlogPo/w>
     1.599

> <r_qp_QPlogS>
    -3.448

> <r_qp_CIQPlogS>
    -4.714

> <r_qp_QPlogHERG>
    -3.977

> <r_qp_QPPCaco>
   132.085

> <r_qp_QPlogBB>
    -1.698

> <r_qp_QPPMDCK>
    55.475

> <r_qp_QPlogKp>
    -3.981

> <r_qp_IP(eV)>
     9.040

> <r_qp_EA(eV)>
     0.267

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
    -0.130

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    74.267

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   135.827

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.018276

$$$$
AN_UY_191
                    3D
 Structure written by MMmdl.
 49 53  0  0  1  0            999 V2000
    3.6260    0.7940   -1.3600 C   0  0  0  0  0  0
    3.2320    1.7150   -2.3330 C   0  0  0  0  0  0
    3.3160    1.4500   -3.3840 H   0  0  0  0  0  0
    2.7440    2.9610   -1.9410 C   0  0  0  0  0  0
    2.3590    3.8950   -2.8580 O   0  0  0  0  0  0
    2.5070    3.5440   -3.7520 H   0  0  0  0  0  0
    2.6300    3.2940   -0.5940 C   0  0  0  0  0  0
    2.2410    4.2640   -0.2990 H   0  0  0  0  0  0
    3.0020    2.3630    0.3700 C   0  0  0  0  0  0
    2.8490    2.7120    1.6860 O   0  0  0  0  0  0
    3.1110    1.9280    2.2290 H   0  0  0  0  0  0
    3.4980    1.1130   -0.0120 C   0  0  0  0  0  0
    3.8380    0.1050    1.0000 C   0  0  0  0  0  0
    3.6430    0.3900    2.1820 O   0  0  0  0  0  0
    4.3250   -1.2460    0.5060 C   0  0  2  0  0  0
    3.4000   -1.8230    0.3810 H   0  0  0  0  0  0
    5.2310   -1.9270    1.5300 C   0  0  0  0  0  0
    4.9750   -1.0770   -0.8870 C   0  0  1  0  0  0
    5.3320   -2.4110   -1.5280 C   0  0  0  0  0  0
    5.8830   -0.4620   -0.8400 H   0  0  0  0  0  0
    4.0800   -0.4160   -1.8050 O   0  0  0  0  0  0
    4.9090   -3.1900    2.0610 C   0  0  0  0  0  0
    3.7460   -3.8360    1.7460 O   0  0  0  0  0  0
    3.0150   -3.2100    1.8810 H   0  0  0  0  0  0
    5.7570   -3.8600    2.9450 C   0  0  0  0  0  0
    5.4880   -4.8410    3.3240 H   0  0  0  0  0  0
    6.9350   -3.2530    3.3560 C   0  0  0  0  0  0
    7.7330   -3.9310    4.2390 O   0  0  0  0  0  0
    8.5000   -3.3430    4.4500 H   0  0  0  0  0  0
    7.2680   -1.9880    2.8760 C   0  0  0  0  0  0
    6.4360   -1.3320    1.9630 C   0  0  0  0  0  0
    8.4970   -1.3310    3.3300 C   0  0  0  0  0  0
    9.2250   -1.8850    4.1480 O   0  0  0  0  0  0
    8.7940   -0.0130    2.7680 C   0  0  0  0  0  0
    9.6980    0.4930    3.0790 H   0  0  0  0  0  0
    7.9280    0.5010    1.8950 C   0  0  0  0  0  0
    8.0580    1.4670    1.4250 H   0  0  0  0  0  0
    6.7640   -0.0890    1.4640 O   0  0  0  0  0  0
    6.6740   -2.8090   -1.6400 C   0  0  0  0  0  0
    7.4740   -2.1710   -1.2700 H   0  0  0  0  0  0
    7.0060   -4.0300   -2.2330 C   0  0  0  0  0  0
    8.0460   -4.3320   -2.3200 H   0  0  0  0  0  0
    6.0000   -4.8610   -2.7160 C   0  0  0  0  0  0
    6.3690   -6.0400   -3.2990 O   0  0  0  0  0  0
    5.5670   -6.5070   -3.5840 H   0  0  0  0  0  0
    4.6630   -4.4930   -2.6110 C   0  0  0  0  0  0
    3.8700   -5.1320   -2.9850 H   0  0  0  0  0  0
    4.3320   -3.2720   -2.0160 C   0  0  0  0  0  0
    3.2840   -2.9900   -1.9450 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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  1  0  0  0
 15 18  1  0  0  0
 17 22  2  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 39  2  0  0  0
 19 48  1  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
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 38  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 44 45  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
M  END
> <s_m_entry_id>
3

> <s_m_entry_name>
CamMedNP_druglike.3

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   448.385

> <r_qp_dipole>
     6.059

> <r_qp_SASA>
   655.449

> <r_qp_FOSA>
     4.850

> <r_qp_FISA>
   300.588

> <r_qp_PISA>
   350.011

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1205.378

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.0304590

> <r_qp_ACxDN^.5/SA>
   0.0184980

> <r_qp_glob>
   0.8356830

> <r_qp_QPpolrz>
    42.217

> <r_qp_QPlogPC16>
    14.682

> <r_qp_QPlogPoct>
    23.567

> <r_qp_QPlogPw>
    15.908

> <r_qp_QPlogPo/w>
     2.000

> <r_qp_QPlogS>
    -4.803

> <r_qp_CIQPlogS>
    -6.822

> <r_qp_QPlogHERG>
    -5.860

> <r_qp_QPPCaco>
    13.977

> <r_qp_QPlogBB>
    -2.607

> <r_qp_QPPMDCK>
     4.895

> <r_qp_QPlogKp>
    -5.346

> <r_qp_IP(eV)>
     9.379

> <r_qp_EA(eV)>
     0.923

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.280

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    59.158

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   165.560

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
0

> <i_qp_#in56>
26

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
3.2e-05

$$$$
BNG_UY_124
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
   -0.2400    0.9450   -1.1170 O   0  0  0  0  0  0
   -1.6030    0.7430   -0.7480 C   0  0  1  0  0  0
   -2.4580    1.7260   -1.3460 O   0  0  0  0  0  0
   -2.2570    3.0280   -0.7950 C   0  0  0  0  0  0
   -3.2510    3.9780   -1.4600 C   0  0  0  0  0  0
   -3.2180    5.3600   -0.8630 C   0  0  0  0  0  0
   -4.2670    3.5690   -1.3830 H   0  0  0  0  0  0
   -3.0530    4.0250   -2.5390 H   0  0  0  0  0  0
   -1.2290    3.3600   -0.9820 H   0  0  0  0  0  0
   -2.4240    2.9950    0.2880 H   0  0  0  0  0  0
   -1.7160    0.7970    0.3430 H   0  0  0  0  0  0
   -2.0850   -0.6140   -1.2710 C   0  0  2  0  0  0
   -2.0620   -0.6400   -2.3670 H   0  0  0  0  0  0
   -3.4420   -0.8630   -0.8840 O   0  0  0  0  0  0
   -3.9400   -0.0650   -1.1540 H   0  0  0  0  0  0
   -1.2070   -1.7160   -0.7020 C   0  0  1  0  0  0
   -1.5770   -2.9790   -1.2700 O   0  0  0  0  0  0
   -2.5550   -3.0020   -1.2220 H   0  0  0  0  0  0
   -1.3680   -1.8200    0.3790 H   0  0  0  0  0  0
    0.2700   -1.4500   -0.9970 C   0  0  2  0  0  0
    0.4550   -1.5740   -2.0710 H   0  0  0  0  0  0
    1.0350   -2.4440   -0.3120 O   0  0  0  0  0  0
    0.6260   -3.2970   -0.5620 H   0  0  0  0  0  0
    0.6580   -0.0280   -0.5510 C   0  0  1  0  0  0
    2.0730    0.3750   -0.9940 C   0  0  0  0  0  0
    3.0950   -0.4100   -0.3650 O   0  0  0  0  0  0
    2.2530    1.4160   -0.6980 H   0  0  0  0  0  0
    2.1520    0.3740   -2.0890 H   0  0  0  0  0  0
    0.6160    0.0350    0.5440 H   0  0  0  0  0  0
    3.7070   -1.3360   -1.1500 C   0  0  0  0  0  0
    4.7530   -1.9980   -0.3490 C   0  0  0  0  0  0
    4.8830   -1.6580    0.6700 H   0  0  0  0  0  0
    5.5060   -2.9510   -0.9110 C   0  0  0  0  0  0
    6.6100   -3.6640   -0.2520 C   0  0  0  0  0  0
    5.3260   -3.2260   -1.9490 H   0  0  0  0  0  0
    3.4650   -1.5740   -2.3240 O   0  0  0  0  0  0
    6.6910   -3.8450    1.1360 C   0  0  0  0  0  0
    5.9270   -3.4490    1.7990 H   0  0  0  0  0  0
    7.7550   -4.5550    1.7060 C   0  0  0  0  0  0
    7.7930   -4.6770    2.7840 H   0  0  0  0  0  0
    8.7390   -5.0950    0.8840 C   0  0  0  0  0  0
    9.7920   -5.7940    1.4000 O   0  0  0  0  0  0
    9.6960   -5.8130    2.3660 H   0  0  0  0  0  0
    8.6720   -4.9400   -0.4940 C   0  0  0  0  0  0
    9.4420   -5.3690   -1.1290 H   0  0  0  0  0  0
    7.6090   -4.2310   -1.0600 C   0  0  0  0  0  0
    7.5730   -4.1210   -2.1420 H   0  0  0  0  0  0
   -3.9640    5.6490    0.2900 C   0  0  0  0  0  0
   -4.5730    4.8760    0.7540 H   0  0  0  0  0  0
   -3.9360    6.9270    0.8520 C   0  0  0  0  0  0
   -4.5250    7.1280    1.7420 H   0  0  0  0  0  0
   -3.1570    7.9170    0.2600 C   0  0  0  0  0  0
   -3.1050    9.1810    0.7710 O   0  0  0  0  0  0
   -3.6800    9.2280    1.5520 H   0  0  0  0  0  0
   -2.4040    7.6460   -0.8770 C   0  0  0  0  0  0
   -1.8000    8.4300   -1.3260 H   0  0  0  0  0  0
   -2.4310    6.3680   -1.4370 C   0  0  0  0  0  0
   -1.8360    6.1610   -2.3240 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  9  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
  6 48  2  0  0  0
  6 57  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 19  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 24  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 26 30  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 34 37  2  0  0  0
 34 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
 52 53  1  0  0  0
 52 55  1  0  0  0
 53 54  1  0  0  0
 55 56  1  0  0  0
 55 57  2  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
4

> <s_m_entry_name>
CamMedNP_druglike.4

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
14

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   446.453

> <r_qp_dipole>
     5.658

> <r_qp_SASA>
   796.007

> <r_qp_FOSA>
   202.163

> <r_qp_FISA>
   260.312

> <r_qp_PISA>
   333.533

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1392.681

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    12.000

> <r_qp_dip^2/V>
   0.0229860

> <r_qp_ACxDN^.5/SA>
   0.0337090

> <r_qp_glob>
   0.7576740

> <r_qp_QPpolrz>
    43.777

> <r_qp_QPlogPC16>
    16.741

> <r_qp_QPlogPoct>
    28.795

> <r_qp_QPlogPw>
    21.729

> <r_qp_QPlogPo/w>
     1.122

> <r_qp_QPlogS>
    -4.101

> <r_qp_CIQPlogS>
    -4.188

> <r_qp_QPlogHERG>
    -7.044

> <r_qp_QPPCaco>
    33.680

> <r_qp_QPlogBB>
    -3.303

> <r_qp_QPPMDCK>
    12.665

> <r_qp_QPlogKp>
    -3.798

> <r_qp_IP(eV)>
     9.070

> <r_qp_EA(eV)>
     0.532

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.605

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    60.850

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   154.291

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.005638

$$$$
LBS_UY_167_1
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
    0.5400    1.1730    0.4120 C   0  0  2  0  0  0
    1.5110    2.1250    1.1200 C   0  0  0  0  0  0
    2.8050    1.9870    0.5050 O   0  0  0  0  0  0
    1.5990    1.8600    2.1800 H   0  0  0  0  0  0
    1.1800    3.1640    1.0170 H   0  0  0  0  0  0
    0.6220    1.3470   -0.6690 H   0  0  0  0  0  0
   -0.9010    1.3730    0.8900 C   0  0  1  0  0  0
   -1.3920    2.6780    0.5740 O   0  0  0  0  0  0
   -1.1270    3.2850    1.2900 H   0  0  0  0  0  0
   -0.9750    1.2410    1.9770 H   0  0  0  0  0  0
   -1.8230    0.3570    0.2060 C   0  0  2  0  0  0
   -1.9520    0.6020   -0.8560 H   0  0  0  0  0  0
   -3.1240    0.4700    0.7980 O   0  0  0  0  0  0
   -3.3660    1.4110    0.7080 H   0  0  0  0  0  0
   -1.2950   -1.0690    0.3580 C   0  0  1  0  0  0
   -2.0550   -1.9590   -0.4740 O   0  0  0  0  0  0
   -1.6840   -2.8490   -0.3320 H   0  0  0  0  0  0
   -1.4360   -1.4080    1.3920 H   0  0  0  0  0  0
    0.1900   -1.1410   -0.0410 C   0  0  2  0  0  0
    0.2800   -0.9590   -1.1220 H   0  0  0  0  0  0
    0.6100   -2.4840    0.2590 O   0  0  0  0  0  0
    1.6820   -2.9610   -0.4450 C   0  0  0  0  0  0
    0.9480   -0.1760    0.6940 O   0  0  0  0  0  0
    1.7330   -4.3530   -0.5870 C   0  0  0  0  0  0
    0.9490   -4.9700   -0.1550 H   0  0  0  0  0  0
    2.7790   -4.9580   -1.2870 C   0  0  0  0  0  0
    2.7940   -6.0380   -1.3950 H   0  0  0  0  0  0
    3.7810   -4.1590   -1.8300 C   0  0  0  0  0  0
    4.8270   -4.6950   -2.5220 O   0  0  0  0  0  0
    4.7310   -5.6620   -2.5500 H   0  0  0  0  0  0
    3.7530   -2.7760   -1.6770 C   0  0  0  0  0  0
    4.5500   -2.1690   -2.0950 H   0  0  0  0  0  0
    2.7040   -2.1750   -0.9790 C   0  0  0  0  0  0
    2.7190   -1.0970   -0.8510 H   0  0  0  0  0  0
    3.7670    2.8070    1.0000 C   0  0  0  0  0  0
    5.0560    2.5420    0.3410 C   0  0  0  0  0  0
    3.6130    3.6460    1.8770 O   0  0  0  0  0  0
    5.1840    1.6080   -0.6960 C   0  0  0  0  0  0
    4.3280    1.0470   -1.0610 H   0  0  0  0  0  0
    6.4300    1.3780   -1.2830 C   0  0  0  0  0  0
    6.5320    0.6520   -2.0850 H   0  0  0  0  0  0
    7.5440    2.0800   -0.8350 C   0  0  0  0  0  0
    8.7390    1.8140   -1.4350 O   0  0  0  0  0  0
    9.4280    2.3520   -1.0100 H   0  0  0  0  0  0
    7.4340    3.0160    0.1900 C   0  0  0  0  0  0
    8.3000    3.5680    0.5440 H   0  0  0  0  0  0
    6.1870    3.2470    0.7780 C   0  0  0  0  0  0
    6.1070    3.9760    1.5820 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  8  9  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 18  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 23  1  0  0  0
 21 22  1  0  0  0
 22 24  2  0  0  0
 22 33  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 36 38  2  0  0  0
 36 47  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
5

> <s_m_entry_name>
CamMedNP_druglike.5

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   392.362

> <r_qp_dipole>
     3.266

> <r_qp_SASA>
   630.666

> <r_qp_FOSA>
    95.328

> <r_qp_FISA>
   277.455

> <r_qp_PISA>
   257.882

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1139.863

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    11.050

> <r_qp_dip^2/V>
   0.0093560

> <r_qp_ACxDN^.5/SA>
   0.0391780

> <r_qp_glob>
   0.8367600

> <r_qp_QPpolrz>
    35.505

> <r_qp_QPlogPC16>
    13.716

> <r_qp_QPlogPoct>
    25.571

> <r_qp_QPlogPw>
    20.879

> <r_qp_QPlogPo/w>
    -0.030

> <r_qp_QPlogS>
    -2.663

> <r_qp_CIQPlogS>
    -3.550

> <r_qp_QPlogHERG>
    -5.403

> <r_qp_QPPCaco>
    23.163

> <r_qp_QPlogBB>
    -2.681

> <r_qp_QPPMDCK>
     8.451

> <r_qp_QPlogKp>
    -4.764

> <r_qp_IP(eV)>
     8.983

> <r_qp_EA(eV)>
     0.483

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.678

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    51.199

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   158.975

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.014669

$$$$
PTA_UDS_333
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.3290    0.4390    0.3590 C   0  0  0  0  0  0
    0.1290    1.1020    0.6610 C   0  0  0  0  0  0
    0.1530    2.1660    0.8930 H   0  0  0  0  0  0
   -1.0890    0.4150    0.6450 C   0  0  0  0  0  0
   -2.2260    1.1010    0.9650 O   0  0  0  0  0  0
   -1.9970    2.0150    1.2010 H   0  0  0  0  0  0
   -1.1240   -0.9330    0.2930 C   0  0  0  0  0  0
   -2.2120   -1.7620    0.1780 O   0  0  0  0  0  0
   -3.5070   -1.1920    0.3150 C   0  0  0  0  0  0
   -4.2370   -1.9810    0.1090 H   0  0  0  0  0  0
   -3.6750   -0.3970   -0.4180 H   0  0  0  0  0  0
   -3.6810   -0.8510    1.3410 H   0  0  0  0  0  0
    0.0930   -1.5800    0.0000 C   0  0  0  0  0  0
    0.0300   -2.8920   -0.4030 O   0  0  0  0  0  0
   -0.9150   -3.1330   -0.3380 H   0  0  0  0  0  0
    1.3340   -0.9310    0.0690 C   0  0  0  0  0  0
    2.6460   -1.6180   -0.2370 C   0  0  1  0  0  0
    2.7320   -1.6500   -1.3300 H   0  0  0  0  0  0
    3.7720   -0.8190    0.4080 C   0  0  2  0  0  0
    3.7030   -0.8780    1.5040 H   0  0  0  0  0  0
    3.7200    0.5770    0.0730 O   0  0  0  0  0  0
    2.5590    1.2500    0.2820 C   0  0  0  0  0  0
    2.5230    2.4720    0.3550 O   0  0  0  0  0  0
    2.6840   -2.9410    0.3060 O   0  0  0  0  0  0
    3.9630   -3.6080    0.3070 C   0  0  2  0  0  0
    3.7820   -4.5660   -0.1950 H   0  0  0  0  0  0
    4.3700   -3.8890    1.7630 C   0  0  0  0  0  0
    4.7850   -2.8780   -1.8570 O   0  0  0  0  0  0
    4.7420   -3.8110   -2.1300 H   0  0  0  0  0  0
    3.5340   -4.9080    2.3110 O   0  0  0  0  0  0
    4.2560   -3.0000    2.3900 H   0  0  0  0  0  0
    5.4020   -4.2470    1.8210 H   0  0  0  0  0  0
    5.0660   -2.8420   -0.4490 C   0  0  1  0  0  0
    6.0360   -3.3320   -0.3100 H   0  0  0  0  0  0
    5.1400   -1.3690   -0.0270 C   0  0  2  0  0  0
    5.5470   -0.7700   -0.8520 H   0  0  0  0  0  0
    6.0580   -1.2340    1.0650 O   0  0  0  0  0  0
    6.1490   -0.2780    1.2380 H   0  0  0  0  0  0
    3.7640   -4.9920    3.2520 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  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  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 16  2  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 24  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 35  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 33  1  0  0  0
 27 30  1  0  0  0
 27 31  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 30 39  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
6

> <s_m_entry_name>
CamMedNP_druglike.6

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   328.275

> <r_qp_dipole>
     2.572

> <r_qp_SASA>
   518.095

> <r_qp_FOSA>
   192.832

> <r_qp_FISA>
   267.434

> <r_qp_PISA>
    57.830

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   901.161

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    12.050

> <r_qp_dip^2/V>
   0.0073380

> <r_qp_ACxDN^.5/SA>
   0.0520070

> <r_qp_glob>
   0.8708770

> <r_qp_QPpolrz>
    25.968

> <r_qp_QPlogPC16>
    10.060

> <r_qp_QPlogPoct>
    22.514

> <r_qp_QPlogPw>
    20.826

> <r_qp_QPlogPo/w>
    -1.670

> <r_qp_QPlogS>
    -1.777

> <r_qp_CIQPlogS>
    -1.954

> <r_qp_QPlogHERG>
    -3.897

> <r_qp_QPPCaco>
    28.829

> <r_qp_QPlogBB>
    -2.209

> <r_qp_QPPMDCK>
    10.705

> <r_qp_QPlogKp>
    -5.573

> <r_qp_IP(eV)>
     9.191

> <r_qp_EA(eV)>
     0.638

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
    -0.954

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    43.297

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   153.125

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.014688

$$$$
BNG_UY_196_1
                    3D
 Structure written by MMmdl.
 59 62  0  0  1  0            999 V2000
    2.0650    0.7540    1.1410 C   0  0  0  0  0  0
    1.3390    1.4640    0.2060 C   0  0  0  0  0  0
    1.6080    2.7850   -0.4110 C   0  0  0  0  0  0
    1.3590    3.5800    0.2990 H   0  0  0  0  0  0
    2.6390    2.9010   -0.7580 H   0  0  0  0  0  0
    0.6210    2.7070   -1.5890 C   0  0  2  0  0  0
    1.1180    2.2400   -2.4520 H   0  0  0  0  0  0
    0.0130    4.0610   -2.0210 C   0  0  0  0  0  0
    1.0960    5.0730   -2.3960 C   0  0  0  0  0  0
    1.7350    5.3110   -1.5390 H   0  0  0  0  0  0
    0.6490    6.0230   -2.7110 H   0  0  0  0  0  0
    1.7280    4.7030   -3.2100 H   0  0  0  0  0  0
   -0.7400    4.6150   -0.9350 O   0  0  0  0  0  0
   -1.3470    3.9130   -0.6320 H   0  0  0  0  0  0
   -0.9550    3.8770   -3.1960 C   0  0  0  0  0  0
   -1.7930    3.2240   -2.9270 H   0  0  0  0  0  0
   -0.4500    3.4520   -4.0700 H   0  0  0  0  0  0
   -1.4000    4.8360   -3.4860 H   0  0  0  0  0  0
    0.1210    0.9820   -0.2590 C   0  0  0  0  0  0
   -0.4580    1.8100   -1.1910 O   0  0  0  0  0  0
   -0.4410   -0.2080    0.1900 C   0  0  0  0  0  0
   -1.7540   -0.7040   -0.3570 C   0  0  0  0  0  0
   -1.5900   -1.4130   -1.6750 C   0  0  0  0  0  0
   -1.3240   -0.7490   -2.4980 H   0  0  0  0  0  0
   -1.7460   -2.7240   -1.9440 C   0  0  0  0  0  0
   -2.1060   -3.7800   -0.9370 C   0  0  0  0  0  0
   -2.2340   -3.3970    0.0760 H   0  0  0  0  0  0
   -1.3210   -4.5440   -0.8980 H   0  0  0  0  0  0
   -3.0440   -4.2670   -1.2230 H   0  0  0  0  0  0
   -1.5480   -3.2460   -3.3430 C   0  0  0  0  0  0
   -2.4660   -3.7210   -3.7040 H   0  0  0  0  0  0
   -0.7420   -3.9880   -3.3600 H   0  0  0  0  0  0
   -1.2830   -2.4530   -4.0510 H   0  0  0  0  0  0
   -2.4270    0.1500   -0.5090 H   0  0  0  0  0  0
   -2.2690   -1.3170    0.3880 H   0  0  0  0  0  0
    0.3040   -0.9320    1.1310 C   0  0  0  0  0  0
   -0.2020   -2.1210    1.5970 O   0  0  0  0  0  0
    0.4540   -2.4980    2.2360 H   0  0  0  0  0  0
    1.5460   -0.4530    1.5960 C   0  0  0  0  0  0
    2.3190   -1.2200    2.5740 C   0  0  0  0  0  0
    1.8630   -2.2890    2.9760 O   0  0  0  0  0  0
    3.6130   -0.6520    3.0190 C   0  0  0  0  0  0
    4.3270   -1.3710    3.9570 O   0  0  0  0  0  0
    5.1040   -0.8590    4.2370 H   0  0  0  0  0  0
    3.9950    0.5240    2.4880 C   0  0  0  0  0  0
    5.2620    1.1790    2.8440 C   0  0  0  0  0  0
    3.2570    1.2610    1.5740 O   0  0  0  0  0  0
    6.4920    0.6150    2.4720 C   0  0  0  0  0  0
    6.5240   -0.3130    1.9030 H   0  0  0  0  0  0
    7.6930    1.2410    2.8170 C   0  0  0  0  0  0
    8.6330    0.7850    2.5180 H   0  0  0  0  0  0
    7.6660    2.4380    3.5310 C   0  0  0  0  0  0
    8.8330    3.0620    3.8760 O   0  0  0  0  0  0
    9.5810    2.5310    3.5620 H   0  0  0  0  0  0
    6.4460    3.0100    3.8960 C   0  0  0  0  0  0
    6.4380    4.1860    4.5940 O   0  0  0  0  0  0
    5.5210    4.4700    4.7350 H   0  0  0  0  0  0
    5.2440    2.3880    3.5540 C   0  0  0  0  0  0
    4.2930    2.8320    3.8360 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 39  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 19  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 20  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 15  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
 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  2  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 22 34  1  0  0  0
 22 35  1  0  0  0
 23 24  1  0  0  0
 23 25  2  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
 36 37  1  0  0  0
 36 39  2  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 45  2  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 46 48  2  0  0  0
 46 58  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
 52 53  1  0  0  0
 52 55  1  0  0  0
 53 54  1  0  0  0
 55 56  1  0  0  0
 55 58  2  0  0  0
 56 57  1  0  0  0
 58 59  1  0  0  0
M  END
> <s_m_entry_id>
7

> <s_m_entry_name>
CamMedNP_druglike.7

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   454.476

> <r_qp_dipole>
     5.134

> <r_qp_SASA>
   757.306

> <r_qp_FOSA>
   361.043

> <r_qp_FISA>
   239.045

> <r_qp_PISA>
   157.218

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1379.867

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0191000

> <r_qp_ACxDN^.5/SA>
   0.0158460

> <r_qp_glob>
   0.7915020

> <r_qp_QPpolrz>
    45.433

> <r_qp_QPlogPC16>
    14.817

> <r_qp_QPlogPoct>
    24.603

> <r_qp_QPlogPw>
    14.241

> <r_qp_QPlogPo/w>
     3.408

> <r_qp_QPlogS>
    -6.102

> <r_qp_CIQPlogS>
    -6.774

> <r_qp_QPlogHERG>
    -5.655

> <r_qp_QPPCaco>
    53.584

> <r_qp_QPlogBB>
    -2.463

> <r_qp_QPPMDCK>
    20.921

> <r_qp_QPlogKp>
    -4.603

> <r_qp_IP(eV)>
     8.995

> <r_qp_EA(eV)>
     0.878

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.627

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    77.848

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   142.246

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
9e-06

$$$$
OTH_UY_041_1
                    3D
 Structure written by MMmdl.
 71 71  0  0  1  0            999 V2000
    1.1940    0.7360    1.2800 C   0  0  0  0  0  0
    1.8500    0.6340    2.4800 O   0  0  0  0  0  0
    1.0740    0.7320    3.6660 C   0  0  0  0  0  0
    1.7490    0.6100    4.5180 H   0  0  0  0  0  0
    0.3260   -0.0660    3.7170 H   0  0  0  0  0  0
    0.6080    1.7190    3.7510 H   0  0  0  0  0  0
   -0.1800    0.9710    1.1320 C   0  0  0  0  0  0
   -0.8180    1.0870    2.0030 H   0  0  0  0  0  0
   -0.7660    1.0520   -0.1430 C   0  0  0  0  0  0
   -2.2060    1.3310   -0.2450 C   0  0  0  0  0  0
   -2.6080    1.9990    0.5120 H   0  0  0  0  0  0
   -3.0020    0.7710   -1.1620 C   0  0  0  0  0  0
   -2.6410    0.0300   -1.8660 H   0  0  0  0  0  0
    0.0470    0.9200   -1.2750 C   0  0  0  0  0  0
   -0.3710    1.0070   -2.2760 H   0  0  0  0  0  0
    1.4160    0.6860   -1.1420 C   0  0  0  0  0  0
    2.0230    0.5860   -2.0370 H   0  0  0  0  0  0
    1.9810    0.5940    0.1300 C   0  0  0  0  0  0
    3.3270    0.3640    0.2590 O   0  0  0  0  0  0
    3.7100    0.2680   -0.6270 H   0  0  0  0  0  0
   -4.4580    1.0090   -1.2330 C   0  0  0  0  0  0
   -4.8630    2.2960   -0.9500 N   0  0  0  0  0  0
   -6.2600    2.6740   -0.9620 C   0  0  0  0  0  0
   -6.7550    2.9310   -2.3830 C   0  0  0  0  0  0
   -8.2310    3.3170   -2.3800 C   0  0  0  0  0  0
   -8.7570    3.5340   -3.8010 C   0  0  0  0  0  0
  -10.1560    3.9660   -3.7670 N   0  0  0  0  0  0
  -11.2240    3.1610   -3.4320 C   0  0  0  0  0  0
  -11.0070    1.8280   -3.3610 N   0  0  0  0  0  0
  -11.7350    1.1850   -3.0900 H   0  0  0  0  0  0
  -10.1120    1.4210   -3.5810 H   0  0  0  0  0  0
  -12.4030    3.6340   -3.1800 N   0  0  0  0  0  0
  -13.0270    2.8600   -2.9570 H   0  0  0  0  0  0
  -10.3900    5.3830   -4.0780 C   0  0  0  0  0  0
  -11.3620    5.5200   -4.5690 H   0  0  0  0  0  0
   -9.6610    5.7470   -4.8090 H   0  0  0  0  0  0
  -10.3670    6.1740   -2.8040 C   0  0  0  0  0  0
  -11.2580    6.0200   -2.1950 H   0  0  0  0  0  0
   -9.4050    6.9930   -2.3350 C   0  0  0  0  0  0
   -9.5820    7.6480   -0.9810 C   0  0  0  0  0  0
   -9.0870    6.7330    0.1450 C   0  0  0  0  0  0
   -9.2030    7.4100    1.4810 C   0  0  0  0  0  0
  -10.2290    7.5230    1.8330 H   0  0  0  0  0  0
   -8.2050    7.8750    2.2580 C   0  0  0  0  0  0
   -8.5130    8.5170    3.5850 C   0  0  0  0  0  0
   -9.5800    8.4760    3.8280 H   0  0  0  0  0  0
   -8.1200    9.8800    3.5340 O   0  0  0  0  0  0
   -8.3670   10.2760    4.3860 H   0  0  0  0  0  0
   -7.9610    8.0170    4.3880 H   0  0  0  0  0  0
   -6.7410    7.8140    1.9140 C   0  0  0  0  0  0
   -6.5390    7.4010    0.9240 H   0  0  0  0  0  0
   -6.2110    7.1950    2.6450 H   0  0  0  0  0  0
   -6.3020    8.8170    1.9310 H   0  0  0  0  0  0
   -8.0660    6.3960   -0.0560 H   0  0  0  0  0  0
   -9.6960    5.8200    0.1780 H   0  0  0  0  0  0
  -10.6400    7.8960   -0.8200 H   0  0  0  0  0  0
   -9.0470    8.6060   -0.9630 H   0  0  0  0  0  0
   -8.1070    7.2990   -3.0280 C   0  0  0  0  0  0
   -7.9890    6.7780   -3.9800 H   0  0  0  0  0  0
   -7.2620    7.0100   -2.3940 H   0  0  0  0  0  0
   -8.0340    8.3720   -3.2310 H   0  0  0  0  0  0
   -8.6520    2.6220   -4.4010 H   0  0  0  0  0  0
   -8.1320    4.2810   -4.3050 H   0  0  0  0  0  0
   -8.3640    4.2280   -1.7870 H   0  0  0  0  0  0
   -8.8100    2.5350   -1.8770 H   0  0  0  0  0  0
   -6.6100    2.0370   -3.0000 H   0  0  0  0  0  0
   -6.1590    3.7300   -2.8410 H   0  0  0  0  0  0
   -6.3580    3.5760   -0.3490 H   0  0  0  0  0  0
   -6.8430    1.8740   -0.4900 H   0  0  0  0  0  0
   -4.1820    3.0130   -0.7350 H   0  0  0  0  0  0
   -5.2050    0.1040   -1.5850 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 18  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 14  2  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 12 21  1  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
 21 22  1  0  0  0
 21 71  2  0  0  0
 22 23  1  0  0  0
 22 70  1  0  0  0
 23 24  1  0  0  0
 23 68  1  0  0  0
 23 69  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 25 26  1  0  0  0
 25 64  1  0  0  0
 25 65  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 27 34  1  0  0  0
 28 29  1  0  0  0
 28 32  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 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  2  0  0  0
 39 40  1  0  0  0
 39 58  1  0  0  0
 40 41  1  0  0  0
 40 56  1  0  0  0
 40 57  1  0  0  0
 41 42  1  0  0  0
 41 54  1  0  0  0
 41 55  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
 44 50  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 49  1  0  0  0
 47 48  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
M  END
> <s_m_entry_id>
8

> <s_m_entry_name>
CamMedNP_druglike.8

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
1

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
18

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   458.600

> <r_qp_dipole>
     4.872

> <r_qp_SASA>
   879.353

> <r_qp_FOSA>
   475.664

> <r_qp_FISA>
   258.098

> <r_qp_PISA>
   145.592

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1582.504

> <r_qp_donorHB>
     6.000

> <r_qp_accptHB>
     7.700

> <r_qp_dip^2/V>
   0.0150020

> <r_qp_ACxDN^.5/SA>
   0.0214490

> <r_qp_glob>
   0.7468470

> <r_qp_QPpolrz>
    47.010

> <r_qp_QPlogPC16>
    17.528

> <r_qp_QPlogPoct>
    28.497

> <r_qp_QPlogPw>
    16.983

> <r_qp_QPlogPo/w>
     3.406

> <r_qp_QPlogS>
    -5.653

> <r_qp_CIQPlogS>
    -5.373

> <r_qp_QPlogHERG>
    -6.323

> <r_qp_QPPCaco>
    35.348

> <r_qp_QPlogBB>
    -3.606

> <r_qp_QPPMDCK>
    13.344

> <r_qp_QPlogKp>
    -6.098

> <r_qp_IP(eV)>
     8.441

> <r_qp_EA(eV)>
     0.564

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.209

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    61.641

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   144.635

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
1e-06

$$$$
DPG_UY_010
                    3D
 Structure written by MMmdl.
 41 42  0  0  1  0            999 V2000
    1.7480    0.8610   -0.5420 C   0  0  0  0  0  0
    2.7130    1.2450   -0.8650 H   0  0  0  0  0  0
    0.7340    1.8030   -0.0720 C   0  0  0  0  0  0
    0.9780    3.1090    0.1510 C   0  0  0  0  0  0
    0.1720    3.7580    0.4790 H   0  0  0  0  0  0
    2.2400    3.7410   -0.0160 C   0  0  0  0  0  0
    3.2690    4.2590   -0.1550 N   0  0  0  0  0  0
   -0.6580    1.2010    0.1200 C   0  0  2  0  0  0
   -1.1210    1.1320   -0.8750 H   0  0  0  0  0  0
   -1.4530    2.0230    0.9870 O   0  0  0  0  0  0
   -2.8120    2.1170    0.5360 C   0  0  2  0  0  0
   -3.1770    1.1060    0.3070 H   0  0  0  0  0  0
   -0.5660   -0.1950    0.7490 C   0  0  0  0  0  0
   -1.5740   -0.6050    0.8900 H   0  0  0  0  0  0
   -0.1210   -0.1200    1.7510 H   0  0  0  0  0  0
    0.2660   -1.1170   -0.1360 C   0  0  1  0  0  0
   -0.5230   -1.4690   -1.2680 O   0  0  0  0  0  0
    0.0600   -1.8930   -1.9180 H   0  0  0  0  0  0
    0.5000   -2.0350    0.4120 H   0  0  0  0  0  0
    1.5320   -0.4630   -0.6060 C   0  0  0  0  0  0
    2.3180   -1.1110   -0.9860 H   0  0  0  0  0  0
   -2.8920    2.9490   -0.6180 O   0  0  0  0  0  0
   -4.2270    3.0190   -1.1440 C   0  0  2  0  0  0
   -4.5720    2.0020   -1.3730 H   0  0  0  0  0  0
   -4.1780    3.8120   -2.4560 C   0  0  0  0  0  0
   -3.5160    3.0420   -3.4580 O   0  0  0  0  0  0
   -3.4160    3.6110   -4.2400 H   0  0  0  0  0  0
   -3.6180    4.7450   -2.3250 H   0  0  0  0  0  0
   -5.1810    4.0390   -2.8270 H   0  0  0  0  0  0
   -5.1420    3.6860   -0.1100 C   0  0  1  0  0  0
   -6.5070    3.6890   -0.5320 O   0  0  0  0  0  0
   -6.6490    4.4510   -1.1210 H   0  0  0  0  0  0
   -4.8420    4.7280    0.0620 H   0  0  0  0  0  0
   -5.0800    2.9280    1.2240 C   0  0  2  0  0  0
   -5.5900    1.9600    1.1440 H   0  0  0  0  0  0
   -5.8180    3.6810    2.1970 O   0  0  0  0  0  0
   -6.7090    3.7920    1.8120 H   0  0  0  0  0  0
   -3.6350    2.7200    1.6830 C   0  0  1  0  0  0
   -3.5930    1.8330    2.8100 O   0  0  0  0  0  0
   -2.6470    1.7080    3.0140 H   0  0  0  0  0  0
   -3.2060    3.6750    2.0140 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 20  2  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  3  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 11 38  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 19  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 30  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
9

> <s_m_entry_name>
CamMedNP_druglike.9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   313.307

> <r_qp_dipole>
     5.778

> <r_qp_SASA>
   556.197

> <r_qp_FOSA>
   178.231

> <r_qp_FISA>
   281.780

> <r_qp_PISA>
    96.186

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   969.478

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    13.400

> <r_qp_dip^2/V>
   0.0344360

> <r_qp_ACxDN^.5/SA>
   0.0538720

> <r_qp_glob>
   0.8517160

> <r_qp_QPpolrz>
    27.142

> <r_qp_QPlogPC16>
    11.015

> <r_qp_QPlogPoct>
    24.017

> <r_qp_QPlogPw>
    21.944

> <r_qp_QPlogPo/w>
    -1.853

> <r_qp_QPlogS>
    -2.490

> <r_qp_CIQPlogS>
    -2.029

> <r_qp_QPlogHERG>
    -4.390

> <r_qp_QPPCaco>
    21.075

> <r_qp_QPlogBB>
    -2.629

> <r_qp_QPPMDCK>
     7.630

> <r_qp_QPlogKp>
    -5.414

> <r_qp_IP(eV)>
     9.709

> <r_qp_EA(eV)>
     0.816

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -1.164

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    39.788

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   148.906

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.003911

$$$$
LBS_UY_031
                    3D
 Structure written by MMmdl.
 41 42  0  0  1  0            999 V2000
    0.9000    0.5520    1.5480 C   0  0  0  0  0  0
    1.5250    0.7710    2.4120 H   0  0  0  0  0  0
    0.0320    1.6150    1.0320 C   0  0  0  0  0  0
   -0.1050    2.7300    1.7770 C   0  0  0  0  0  0
    0.4060    2.8020    2.7330 H   0  0  0  0  0  0
   -0.8530    3.8880    1.4380 C   0  0  0  0  0  0
   -1.4150    4.8820    1.2310 N   0  0  0  0  0  0
   -0.5970    1.3120   -0.3330 C   0  0  2  0  0  0
    0.1830    1.4880   -1.0860 H   0  0  0  0  0  0
   -1.7480    2.1180   -0.5830 O   0  0  0  0  0  0
   -1.6960    2.9070   -1.7820 C   0  0  1  0  0  0
   -0.7420    3.4500   -1.8010 H   0  0  0  0  0  0
   -1.0540   -0.1510   -0.3820 C   0  0  0  0  0  0
   -1.5380   -0.3850   -1.3370 H   0  0  0  0  0  0
   -1.8450   -0.3230    0.3640 H   0  0  0  0  0  0
    0.1150   -1.1040   -0.1500 C   0  0  2  0  0  0
    0.7350   -1.1680   -1.0520 H   0  0  0  0  0  0
   -0.4080   -2.4010    0.1140 O   0  0  0  0  0  0
    0.3420   -3.0020    0.2660 H   0  0  0  0  0  0
    0.9650   -0.6720    1.0050 C   0  0  0  0  0  0
    1.6580   -1.3960    1.4250 H   0  0  0  0  0  0
   -1.8830    2.0460   -3.0470 C   0  0  2  0  0  0
   -2.7590    1.3960   -2.9300 H   0  0  0  0  0  0
   -0.7640    1.1840   -3.2960 O   0  0  0  0  0  0
   -0.9220    0.8230   -4.1930 H   0  0  0  0  0  0
   -2.0460    2.9380   -4.2760 C   0  0  1  0  0  0
   -2.3550    2.1050   -5.4010 O   0  0  0  0  0  0
   -2.5840    2.7280   -6.1200 H   0  0  0  0  0  0
   -1.0910    3.4210   -4.5220 H   0  0  0  0  0  0
   -3.1390    3.9880   -4.0820 C   0  0  2  0  0  0
   -4.1130    3.4870   -4.0170 H   0  0  0  0  0  0
   -3.1480    4.8120   -5.2510 O   0  0  0  0  0  0
   -3.9940    5.2930   -5.2840 H   0  0  0  0  0  0
   -2.8290    4.7760   -2.8040 C   0  0  1  0  0  0
   -3.9180    5.8090   -2.4930 C   0  0  0  0  0  0
   -3.4360    6.7350   -1.5210 O   0  0  0  0  0  0
   -4.2050    7.2110   -1.1640 H   0  0  0  0  0  0
   -4.8110    5.3220   -2.0860 H   0  0  0  0  0  0
   -4.1930    6.3900   -3.3770 H   0  0  0  0  0  0
   -1.8670    5.2990   -2.8880 H   0  0  0  0  0  0
   -2.7660    3.8600   -1.6990 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 20  2  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  3  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 11 41  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
 16 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 34  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 40  1  0  0  0
 34 41  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
10

> <s_m_entry_name>
CamMedNP_druglike.10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   313.307

> <r_qp_dipole>
     3.609

> <r_qp_SASA>
   513.247

> <r_qp_FOSA>
   181.244

> <r_qp_FISA>
   237.931

> <r_qp_PISA>
    94.071

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   927.059

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    13.400

> <r_qp_dip^2/V>
   0.0140470

> <r_qp_ACxDN^.5/SA>
   0.0583800

> <r_qp_glob>
   0.8958670

> <r_qp_QPpolrz>
    25.424

> <r_qp_QPlogPC16>
    10.486

> <r_qp_QPlogPoct>
    23.037

> <r_qp_QPlogPw>
    21.528

> <r_qp_QPlogPo/w>
    -1.629

> <r_qp_QPlogS>
    -2.127

> <r_qp_CIQPlogS>
    -2.029

> <r_qp_QPlogHERG>
    -3.666

> <r_qp_QPPCaco>
    54.903

> <r_qp_QPlogBB>
    -2.016

> <r_qp_QPPMDCK>
    21.479

> <r_qp_QPlogKp>
    -4.613

> <r_qp_IP(eV)>
     9.458

> <r_qp_EA(eV)>
     0.583

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -1.091

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    48.543

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   144.995

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.057048

$$$$
JW_UY_096_1
                    3D
 Structure written by MMmdl.
 60 62  0  0  1  0            999 V2000
    1.3910    0.4290    0.0980 C   0  0  0  0  0  0
    0.2440    1.1940    0.3690 C   0  0  0  0  0  0
    0.3690    2.6320    0.8340 C   0  0  0  0  0  0
    0.5980    3.5840   -0.3110 C   0  0  0  0  0  0
    1.5840    3.4920   -0.7660 H   0  0  0  0  0  0
   -0.2430    4.5130   -0.8070 C   0  0  0  0  0  0
   -1.6360    4.7800   -0.3090 C   0  0  0  0  0  0
   -1.9270    4.1590    0.5400 H   0  0  0  0  0  0
   -2.3610    4.5990   -1.1090 H   0  0  0  0  0  0
   -1.7270    5.8240    0.0080 H   0  0  0  0  0  0
    0.1760    5.3810   -1.9640 C   0  0  0  0  0  0
    0.1480    6.4370   -1.6750 H   0  0  0  0  0  0
   -0.5010    5.2340   -2.8120 H   0  0  0  0  0  0
    1.1910    5.1580   -2.3080 H   0  0  0  0  0  0
    1.2140    2.7180    1.5290 H   0  0  0  0  0  0
   -0.4940    2.9130    1.4450 H   0  0  0  0  0  0
   -1.0220    0.6080    0.1600 C   0  0  0  0  0  0
   -2.1200    1.3790    0.4430 O   0  0  0  0  0  0
   -2.8800    0.8010    0.6240 H   0  0  0  0  0  0
   -1.1670   -0.7110   -0.3150 C   0  0  0  0  0  0
   -2.5300   -1.3190   -0.5840 C   0  0  0  0  0  0
   -3.2180   -1.7600    0.6800 C   0  0  0  0  0  0
   -2.6310   -2.4600    1.2760 H   0  0  0  0  0  0
   -4.4380   -1.4110    1.1350 C   0  0  0  0  0  0
   -5.4070   -0.4950    0.4400 C   0  0  0  0  0  0
   -5.0530   -0.1360   -0.5280 H   0  0  0  0  0  0
   -5.6060    0.3830    1.0630 H   0  0  0  0  0  0
   -6.3550   -1.0150    0.2640 H   0  0  0  0  0  0
   -4.9480   -1.9630    2.4430 C   0  0  0  0  0  0
   -5.8660   -2.5370    2.2800 H   0  0  0  0  0  0
   -5.1670   -1.1460    3.1380 H   0  0  0  0  0  0
   -4.2240   -2.6260    2.9280 H   0  0  0  0  0  0
   -2.4430   -2.1890   -1.2460 H   0  0  0  0  0  0
   -3.1170   -0.5960   -1.1590 H   0  0  0  0  0  0
   -0.0010   -1.4580   -0.5340 C   0  0  0  0  0  0
   -0.1240   -2.7650   -0.9430 O   0  0  0  0  0  0
    0.7900   -3.1420   -1.0120 H   0  0  0  0  0  0
    1.2650   -0.8930   -0.3300 C   0  0  0  0  0  0
    2.4790   -1.7080   -0.5230 C   0  0  0  0  0  0
    2.3340   -2.8890   -0.8360 O   0  0  0  0  0  0
    3.8030   -1.0410   -0.2200 C   0  0  1  0  0  0
    4.9800   -1.6620   -0.9490 C   0  0  0  0  0  0
    3.9390   -1.1770    0.8630 H   0  0  0  0  0  0
    3.6550    0.4530   -0.4940 C   0  0  0  0  0  0
    3.4450    0.6910   -1.5440 H   0  0  0  0  0  0
    4.5810    0.9770   -0.2320 H   0  0  0  0  0  0
    2.6150    1.0150    0.3160 O   0  0  0  0  0  0
    6.0280   -2.2280   -0.1970 C   0  0  0  0  0  0
    5.9830   -2.2170    0.8880 H   0  0  0  0  0  0
    7.1150   -2.8020   -0.8480 C   0  0  0  0  0  0
    8.1600   -3.3680   -0.1700 O   0  0  0  0  0  0
    7.9680   -3.3190    0.7830 H   0  0  0  0  0  0
    7.1780   -2.8180   -2.2370 C   0  0  0  0  0  0
    8.2590   -3.3840   -2.8530 O   0  0  0  0  0  0
    8.8130   -3.7020   -2.1120 H   0  0  0  0  0  0
    6.1600   -2.2720   -3.0030 C   0  0  0  0  0  0
    6.2360   -2.3000   -4.0850 H   0  0  0  0  0  0
    5.0660   -1.6980   -2.3530 C   0  0  0  0  0  0
    4.0490   -1.1580   -3.0910 O   0  0  0  0  0  0
    4.2120   -1.3450   -4.0310 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 35  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 35 36  1  0  0  0
 35 38  2  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 42 48  2  0  0  0
 42 58  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 50 53  2  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 56  1  0  0  0
 54 55  1  0  0  0
 56 57  1  0  0  0
 56 58  2  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
M  END
> <s_m_entry_id>
11

> <s_m_entry_name>
CamMedNP_druglike.11

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   440.492

> <r_qp_dipole>
     2.707

> <r_qp_SASA>
   745.320

> <r_qp_FOSA>
   417.371

> <r_qp_FISA>
   195.731

> <r_qp_PISA>
   132.218

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1357.435

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0053970

> <r_qp_ACxDN^.5/SA>
   0.0147590

> <r_qp_glob>
   0.7954900

> <r_qp_QPpolrz>
    43.654

> <r_qp_QPlogPC16>
    14.111

> <r_qp_QPlogPoct>
    23.245

> <r_qp_QPlogPw>
    13.034

> <r_qp_QPlogPo/w>
     3.728

> <r_qp_QPlogS>
    -5.865

> <r_qp_CIQPlogS>
    -6.494

> <r_qp_QPlogHERG>
    -5.472

> <r_qp_QPPCaco>
   137.970

> <r_qp_QPlogBB>
    -2.041

> <r_qp_QPPMDCK>
    58.151

> <r_qp_QPlogKp>
    -3.797

> <r_qp_IP(eV)>
     8.852

> <r_qp_EA(eV)>
     0.455

> <i_qp_#metab>
12

> <r_qp_QPlogKhsa>
     0.606

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    87.070

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   125.506

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
9.6e-05

$$$$
JW_UY_072
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.3050    0.5810    0.1380 C   0  0  0  0  0  0
    0.2110    1.4380   -0.0690 C   0  0  0  0  0  0
    0.4030    2.9400   -0.2160 C   0  0  0  0  0  0
   -0.2540    3.2890   -1.0230 H   0  0  0  0  0  0
    1.4210    3.1560   -0.5650 H   0  0  0  0  0  0
    0.1230    3.6940    1.0950 C   0  0  1  0  0  0
    1.2160    3.4800    1.9930 O   0  0  0  0  0  0
    1.0270    4.0050    2.7890 H   0  0  0  0  0  0
   -0.7650    3.2940    1.5980 H   0  0  0  0  0  0
   -1.0820    0.8850   -0.1110 C   0  0  0  0  0  0
   -2.1170    1.7710   -0.2710 O   0  0  0  0  0  0
   -2.9570    1.3580   -0.0190 H   0  0  0  0  0  0
   -1.2990   -0.5000    0.0100 C   0  0  0  0  0  0
   -2.6830   -1.1080   -0.1280 C   0  0  0  0  0  0
   -3.3520   -1.2980    1.2060 C   0  0  0  0  0  0
   -3.3850   -0.4020    1.8270 H   0  0  0  0  0  0
   -3.9000   -2.4230    1.7100 C   0  0  0  0  0  0
   -3.9740   -3.7520    1.0100 C   0  0  0  0  0  0
   -3.5820   -3.7360   -0.0080 H   0  0  0  0  0  0
   -5.0160   -4.0850    0.9470 H   0  0  0  0  0  0
   -3.4070   -4.5030    1.5700 H   0  0  0  0  0  0
   -4.5190   -2.4200    3.0850 C   0  0  0  0  0  0
   -5.5800   -2.6830    3.0240 H   0  0  0  0  0  0
   -4.4470   -1.4420    3.5730 H   0  0  0  0  0  0
   -4.0150   -3.1490    3.7280 H   0  0  0  0  0  0
   -2.5980   -2.0380   -0.6980 H   0  0  0  0  0  0
   -3.3190   -0.4730   -0.7560 H   0  0  0  0  0  0
   -0.1770   -1.3240    0.2450 C   0  0  0  0  0  0
   -0.3560   -2.6680    0.4430 O   0  0  0  0  0  0
   -1.2080   -2.8200    0.8850 H   0  0  0  0  0  0
    1.1210   -0.7950    0.2880 C   0  0  0  0  0  0
    2.3200   -1.6350    0.4770 C   0  0  0  0  0  0
    2.2980   -2.8610    0.3930 O   0  0  0  0  0  0
    3.6180   -0.9480    0.7240 C   0  0  0  0  0  0
    4.8680   -1.6680    1.0800 C   0  0  0  0  0  0
    3.6190    0.3770    0.5340 C   0  0  0  0  0  0
    4.4950    1.0070    0.6210 H   0  0  0  0  0  0
    2.5500    1.1580    0.1870 O   0  0  0  0  0  0
    5.2550   -2.8910    0.5010 C   0  0  0  0  0  0
    4.4770   -3.5730   -0.3980 O   0  0  0  0  0  0
    3.5300   -3.4440   -0.1330 H   0  0  0  0  0  0
    6.4760   -3.4940    0.8100 C   0  0  0  0  0  0
    6.7570   -4.4280    0.3350 H   0  0  0  0  0  0
    7.3200   -2.9020    1.7400 C   0  0  0  0  0  0
    8.5020   -3.5240    2.0200 O   0  0  0  0  0  0
    8.9790   -3.0070    2.6900 H   0  0  0  0  0  0
    6.9570   -1.7170    2.3670 C   0  0  0  0  0  0
    7.6020   -1.2510    3.1060 H   0  0  0  0  0  0
    5.7390   -1.1090    2.0390 C   0  0  0  0  0  0
    5.4810   -0.1830    2.5500 H   0  0  0  0  0  0
   -0.0810    5.1840    0.8610 C   0  0  0  0  0  0
   -1.4650    5.5820    0.4220 C   0  0  0  0  0  0
   -1.5600    6.6650    0.2890 H   0  0  0  0  0  0
   -2.2030    5.2750    1.1700 H   0  0  0  0  0  0
   -1.7200    5.1090   -0.5320 H   0  0  0  0  0  0
    0.8760    6.1120    1.0380 C   0  0  0  0  0  0
    1.8820    5.8370    1.3410 H   0  0  0  0  0  0
    0.6870    7.1680    0.8660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 10  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  9  1  0  0  0
  6 51  1  0  0  0
  7  8  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
 13 28  1  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  2  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 35 39  2  0  0  0
 35 49  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
 44 47  1  0  0  0
 45 46  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 56  2  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
M  END
> <s_m_entry_id>
12

> <s_m_entry_name>
CamMedNP_druglike.12

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   438.476

> <r_qp_dipole>
    11.072

> <r_qp_SASA>
   752.143

> <r_qp_FOSA>
   340.702

> <r_qp_FISA>
   183.952

> <r_qp_PISA>
   227.490

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1356.364

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0903800

> <r_qp_ACxDN^.5/SA>
   0.0164860

> <r_qp_glob>
   0.7878590

> <r_qp_QPpolrz>
    43.237

> <r_qp_QPlogPC16>
    14.720

> <r_qp_QPlogPoct>
    24.634

> <r_qp_QPlogPw>
    13.867

> <r_qp_QPlogPo/w>
     3.650

> <r_qp_QPlogS>
    -5.475

> <r_qp_CIQPlogS>
    -6.338

> <r_qp_QPlogHERG>
    -6.050

> <r_qp_QPPCaco>
   178.438

> <r_qp_QPlogBB>
    -2.075

> <r_qp_QPPMDCK>
    76.788

> <r_qp_QPlogKp>
    -3.052

> <r_qp_IP(eV)>
     8.516

> <r_qp_EA(eV)>
     0.701

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.406

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    88.612

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   125.260

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.001303

$$$$
ZTF_UY_232
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    0.7990   -1.0610   -0.2000 C   0  0  0  0  0  0
   -0.5490   -0.8520   -0.5400 C   0  0  0  0  0  0
   -0.8380    0.0860   -1.5530 C   0  0  0  0  0  0
   -2.1320    0.3880   -1.8940 O   0  0  0  0  0  0
   -2.7290    0.1370   -1.1710 H   0  0  0  0  0  0
    0.1750    0.7680   -2.2530 C   0  0  0  0  0  0
    1.5060    0.5110   -1.9080 C   0  0  0  0  0  0
    2.5050    1.1700   -2.5830 O   0  0  0  0  0  0
    3.3710    0.8760   -2.2040 H   0  0  0  0  0  0
    1.8120   -0.3860   -0.8800 C   0  0  0  0  0  0
    3.2080   -0.6100   -0.4880 C   0  0  0  0  0  0
    4.0980   -0.0480   -1.1230 O   0  0  0  0  0  0
    3.4530   -1.4890    0.6700 C   0  0  0  0  0  0
    4.7990   -1.7070    1.2120 C   0  0  0  0  0  0
    2.3860   -2.0780    1.2200 C   0  0  0  0  0  0
    2.4370   -2.7430    2.0740 H   0  0  0  0  0  0
    1.0790   -1.9380    0.8220 O   0  0  0  0  0  0
    5.7500   -2.3990    0.4470 C   0  0  0  0  0  0
    5.4960   -2.7700   -0.5440 H   0  0  0  0  0  0
    7.0370   -2.6200    0.9450 C   0  0  0  0  0  0
    7.7550   -3.1580    0.3340 H   0  0  0  0  0  0
    7.3730   -2.1460    2.2100 C   0  0  0  0  0  0
    8.6190   -2.3420    2.7330 O   0  0  0  0  0  0
    9.1650   -2.7990    2.0720 H   0  0  0  0  0  0
    6.4490   -1.4520    2.9850 C   0  0  0  0  0  0
    6.7460   -1.0920    3.9640 H   0  0  0  0  0  0
    5.1670   -1.2320    2.4810 C   0  0  0  0  0  0
    4.2510   -0.5340    3.2230 O   0  0  0  0  0  0
    4.6720   -0.2380    4.0480 H   0  0  0  0  0  0
   -1.6470   -1.6000    0.1910 C   0  0  0  0  0  0
   -1.2550   -2.5220    0.6380 H   0  0  0  0  0  0
   -2.3790   -1.9460   -0.5450 H   0  0  0  0  0  0
   -2.2580   -0.7680    1.2850 C   0  0  0  0  0  0
   -1.5340   -0.3980    2.0130 H   0  0  0  0  0  0
   -3.5540   -0.4460    1.4680 C   0  0  0  0  0  0
   -4.6990   -0.8870    0.6000 C   0  0  0  0  0  0
   -4.4020   -1.5560   -0.2100 H   0  0  0  0  0  0
   -5.1820   -0.0150    0.1460 H   0  0  0  0  0  0
   -5.4430   -1.4190    1.2010 H   0  0  0  0  0  0
   -3.9660    0.4170    2.6340 C   0  0  0  0  0  0
   -4.4610    1.3260    2.2750 H   0  0  0  0  0  0
   -3.1140    0.7250    3.2480 H   0  0  0  0  0  0
   -4.6630   -0.1270    3.2810 H   0  0  0  0  0  0
   -0.1710    1.7950   -3.3100 C   0  0  0  0  0  0
   -0.9170    1.3640   -3.9920 H   0  0  0  0  0  0
    0.6860    1.9910   -3.9670 H   0  0  0  0  0  0
   -0.7100    3.1240   -2.7480 C   0  0  2  0  0  0
   -1.0610    3.9600   -3.8590 O   0  0  0  0  0  0
   -1.2190    4.8490   -3.4980 H   0  0  0  0  0  0
   -1.6440    2.9520   -2.2010 H   0  0  0  0  0  0
    0.2630    3.8730   -1.8520 C   0  0  0  0  0  0
    1.3070    4.5700   -2.3340 C   0  0  0  0  0  0
    1.9920    5.1000   -1.6810 H   0  0  0  0  0  0
    1.5100    4.6090   -3.4000 H   0  0  0  0  0  0
   -0.0120    3.8100   -0.3750 C   0  0  0  0  0  0
    0.0130    2.7760   -0.0190 H   0  0  0  0  0  0
   -1.0000    4.2280   -0.1560 H   0  0  0  0  0  0
    0.7230    4.3760    0.2060 H   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 30  1  0  0  0
  3  4  1  0  0  0
  3  6  2  0  0  0
  4  5  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  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  2  0  0  0
 14 18  2  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 17  1  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
 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
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 47 51  1  0  0  0
 48 49  1  0  0  0
 51 52  2  0  0  0
 51 55  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
M  END
> <s_m_entry_id>
13

> <s_m_entry_name>
CamMedNP_druglike.13

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   438.476

> <r_qp_dipole>
     7.071

> <r_qp_SASA>
   728.017

> <r_qp_FOSA>
   323.660

> <r_qp_FISA>
   206.530

> <r_qp_PISA>
   197.827

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1347.502

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0371080

> <r_qp_ACxDN^.5/SA>
   0.0170330

> <r_qp_glob>
   0.8104190

> <r_qp_QPpolrz>
    42.599

> <r_qp_QPlogPC16>
    14.510

> <r_qp_QPlogPoct>
    23.845

> <r_qp_QPlogPw>
    13.761

> <r_qp_QPlogPo/w>
     3.425

> <r_qp_QPlogS>
    -5.072

> <r_qp_CIQPlogS>
    -6.338

> <r_qp_QPlogHERG>
    -5.543

> <r_qp_QPPCaco>
   108.988

> <r_qp_QPlogBB>
    -2.196

> <r_qp_QPPMDCK>
    45.068

> <r_qp_QPlogKp>
    -3.573

> <r_qp_IP(eV)>
     8.895

> <r_qp_EA(eV)>
     0.594

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.404

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    83.465

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   130.816

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000993

$$$$
PTA_UDS_119
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.4140    0.5920   -0.5980 C   0  0  0  0  0  0
    0.2780    1.2740   -1.0390 C   0  0  0  0  0  0
    0.3840    2.2540   -1.4940 H   0  0  0  0  0  0
   -0.9750    0.6800   -0.8870 C   0  0  0  0  0  0
   -2.1140    1.3060   -1.3030 O   0  0  0  0  0  0
   -1.8880    2.1680   -1.6920 H   0  0  0  0  0  0
   -1.1090   -0.5780   -0.3040 C   0  0  0  0  0  0
   -2.0900   -1.0300   -0.1910 H   0  0  0  0  0  0
    0.0280   -1.2480    0.1320 C   0  0  0  0  0  0
   -0.1320   -2.4850    0.7000 O   0  0  0  0  0  0
    0.7720   -2.8100    0.9430 H   0  0  0  0  0  0
    1.2870   -0.6620   -0.0160 C   0  0  0  0  0  0
    2.4900   -1.3570    0.4390 C   0  0  0  0  0  0
    2.3680   -2.4650    0.9580 O   0  0  0  0  0  0
    3.7880   -0.6730    0.2390 C   0  0  0  0  0  0
    4.9210   -1.3280    0.6800 O   0  0  0  0  0  0
    5.6970   -0.7570    0.5580 H   0  0  0  0  0  0
    3.7710    0.5360   -0.3550 C   0  0  0  0  0  0
    4.9980    1.2930   -0.6360 C   0  0  0  0  0  0
    2.6280    1.2050   -0.7670 O   0  0  0  0  0  0
    5.9220    0.8210   -1.5780 C   0  0  0  0  0  0
    5.7480   -0.1020   -2.1260 H   0  0  0  0  0  0
    7.0770    1.5500   -1.8200 C   0  0  0  0  0  0
    7.9830    1.0830   -2.7300 O   0  0  0  0  0  0
    8.6940    1.7550   -2.7260 H   0  0  0  0  0  0
    7.3290    2.7440   -1.1510 C   0  0  0  0  0  0
    8.4920    3.3980   -1.4520 O   0  0  0  0  0  0
    8.5340    4.2090   -0.9140 H   0  0  0  0  0  0
    6.4190    3.2320   -0.2210 C   0  0  0  0  0  0
    6.5940    4.1630    0.3090 H   0  0  0  0  0  0
    5.2510    2.5030    0.0340 C   0  0  0  0  0  0
    4.5380    2.8860    0.7620 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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 18  2  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 21  2  0  0  0
 19 31  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 26  2  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
14

> <s_m_entry_name>
CamMedNP_druglike.14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   302.240

> <r_qp_dipole>
     9.994

> <r_qp_SASA>
   510.302

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   281.366

> <r_qp_PISA>
   228.936

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   857.350

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.1164960

> <r_qp_ACxDN^.5/SA>
   0.0205760

> <r_qp_glob>
   0.8552830

> <r_qp_QPpolrz>
    27.133

> <r_qp_QPlogPC16>
    10.627

> <r_qp_QPlogPoct>
    19.652

> <r_qp_QPlogPw>
    14.345

> <r_qp_QPlogPo/w>
     0.366

> <r_qp_QPlogS>
    -2.775

> <r_qp_CIQPlogS>
    -4.043

> <r_qp_QPlogHERG>
    -4.965

> <r_qp_QPPCaco>
    21.267

> <r_qp_QPlogBB>
    -2.302

> <r_qp_QPPMDCK>
     7.705

> <r_qp_QPlogKp>
    -5.419

> <r_qp_IP(eV)>
     9.128

> <r_qp_EA(eV)>
     0.836

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.357

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    52.849

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   140.323

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.001936

$$$$
TAL_UDS_018
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.4370    0.3630   -1.0860 C   0  0  0  0  0  0
    0.1310   -0.1110   -1.2290 C   0  0  0  0  0  0
   -0.3650   -0.0320   -2.1910 H   0  0  0  0  0  0
   -0.5130   -0.6760   -0.1280 C   0  0  0  0  0  0
   -1.7880   -1.1530   -0.2160 O   0  0  0  0  0  0
    0.1260   -0.7730    1.1070 C   0  0  0  0  0  0
   -0.3860   -1.2140    1.9560 H   0  0  0  0  0  0
    2.0290   -0.4070    2.4630 O   0  0  0  0  0  0
    2.9410   -0.0330    2.3750 H   0  0  0  0  0  0
    1.4260   -0.3000    1.2380 C   0  0  0  0  0  0
    2.0800    0.2660    0.1420 C   0  0  0  0  0  0
   -2.1180   -1.0340   -1.1220 H   0  0  0  0  0  0
    3.4480    0.7650    0.2670 C   0  0  0  0  0  0
    4.0630    1.3700   -0.9360 C   0  0  0  0  0  0
    5.3550    1.8450   -0.8170 O   0  0  0  0  0  0
    5.6760    2.1400   -1.6860 H   0  0  0  0  0  0
    3.3220    1.4160   -2.0590 C   0  0  0  0  0  0
    2.0350    0.9170   -2.1870 O   0  0  0  0  0  0
    4.0140    0.6630    1.3540 O   0  0  0  0  0  0
    3.8160    2.0270   -3.3000 C   0  0  0  0  0  0
    4.1760    1.2200   -4.3880 C   0  0  0  0  0  0
    4.0860    0.1370   -4.3240 H   0  0  0  0  0  0
    4.6550    1.7960   -5.5680 C   0  0  0  0  0  0
    4.9300    1.1510   -6.3980 H   0  0  0  0  0  0
    4.7710    3.1830   -5.6620 C   0  0  0  0  0  0
    5.2380    3.7600   -6.8110 O   0  0  0  0  0  0
    5.4460    3.0650   -7.4540 H   0  0  0  0  0  0
    4.4080    3.9910   -4.5840 C   0  0  0  0  0  0
    4.5260    5.3490   -4.6920 O   0  0  0  0  0  0
    4.2040    5.7690   -3.8790 H   0  0  0  0  0  0
    3.9300    3.4210   -3.4040 C   0  0  0  0  0  0
    3.6400    4.0500   -2.5660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 19  2  0  0  0
 14 15  1  0  0  0
 14 17  2  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 20 21  2  0  0  0
 20 31  1  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
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 31  2  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
15

> <s_m_entry_name>
CamMedNP_druglike.15

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   302.240

> <r_qp_dipole>
     6.987

> <r_qp_SASA>
   511.278

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   282.674

> <r_qp_PISA>
   228.604

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   858.287

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0568810

> <r_qp_ACxDN^.5/SA>
   0.0205370

> <r_qp_glob>
   0.8542720

> <r_qp_QPpolrz>
    27.167

> <r_qp_QPlogPC16>
    10.638

> <r_qp_QPlogPoct>
    18.850

> <r_qp_QPlogPw>
    14.354

> <r_qp_QPlogPo/w>
     0.361

> <r_qp_QPlogS>
    -2.789

> <r_qp_CIQPlogS>
    -4.043

> <r_qp_QPlogHERG>
    -4.980

> <r_qp_QPPCaco>
    20.668

> <r_qp_QPlogBB>
    -2.320

> <r_qp_QPPMDCK>
     7.471

> <r_qp_QPlogKp>
    -5.444

> <r_qp_IP(eV)>
     9.172

> <r_qp_EA(eV)>
     0.820

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.356

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    52.598

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   140.929

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.001766

$$$$
JCS_UB_014
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.5520    0.4870    0.2900 C   0  0  0  0  0  0
    0.4660    1.3020    0.6220 C   0  0  0  0  0  0
    0.6490    2.3180    0.9600 H   0  0  0  0  0  0
   -0.8270    0.8040    0.5010 C   0  0  0  0  0  0
   -1.9150    1.5680    0.8100 O   0  0  0  0  0  0
   -1.6130    2.4310    1.1380 H   0  0  0  0  0  0
   -1.0540   -0.4900    0.0490 C   0  0  0  0  0  0
   -2.0740   -0.8460   -0.0490 H   0  0  0  0  0  0
    0.0370   -1.2980   -0.2670 C   0  0  0  0  0  0
   -0.1610   -2.5700   -0.7290 O   0  0  0  0  0  0
   -1.1150   -2.7390   -0.7880 H   0  0  0  0  0  0
    1.3510   -0.8320   -0.1290 C   0  0  0  0  0  0
    2.5170   -1.7240   -0.4500 C   0  0  0  0  0  0
    2.5900   -1.8160   -1.5400 H   0  0  0  0  0  0
    2.3470   -2.7220   -0.0280 H   0  0  0  0  0  0
    3.8160   -1.1570    0.1140 C   0  0  1  0  0  0
    3.8410   -1.2960    1.1950 H   0  0  0  0  0  0
    4.9090   -1.8520   -0.4620 O   0  0  0  0  0  0
    5.7250   -1.4770   -0.0910 H   0  0  0  0  0  0
    3.9070    0.3600   -0.1470 C   0  0  1  0  0  0
    4.2090    0.7080   -1.6040 C   0  0  0  0  0  0
    4.7560    0.7450    0.4340 H   0  0  0  0  0  0
    2.7820    1.0840    0.3870 O   0  0  0  0  0  0
    5.4320    0.3030   -2.1710 C   0  0  0  0  0  0
    6.1560   -0.2260   -1.5560 H   0  0  0  0  0  0
    5.7290    0.5760   -3.5110 C   0  0  0  0  0  0
    6.9390    0.1910   -4.0200 O   0  0  0  0  0  0
    7.4810   -0.1980   -3.3140 H   0  0  0  0  0  0
    4.8110    1.2540   -4.3180 C   0  0  0  0  0  0
    5.0320    1.5780   -5.6320 O   0  0  0  0  0  0
    5.4690    0.4850   -6.4340 C   0  0  0  0  0  0
    5.1070    0.6560   -7.4520 H   0  0  0  0  0  0
    5.0650   -0.4770   -6.0960 H   0  0  0  0  0  0
    6.5610    0.4570   -6.4740 H   0  0  0  0  0  0
    3.6140    1.6960   -3.7470 C   0  0  0  0  0  0
    2.7190    2.3880   -4.5200 O   0  0  0  0  0  0
    1.9480    2.6270   -3.9820 H   0  0  0  0  0  0
    3.3120    1.4270   -2.4080 C   0  0  0  0  0  0
    2.3710    1.7770   -1.9960 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  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 12  2  0  0  0
 10 11  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 21 24  2  0  0  0
 21 38  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 29  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  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 38  2  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
16

> <s_m_entry_name>
CamMedNP_druglike.16

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   320.298

> <r_qp_dipole>
     4.374

> <r_qp_SASA>
   521.837

> <r_qp_FOSA>
   158.075

> <r_qp_FISA>
   221.662

> <r_qp_PISA>
   142.100

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   914.411

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0209180

> <r_qp_ACxDN^.5/SA>
   0.0265670

> <r_qp_glob>
   0.8730880

> <r_qp_QPpolrz>
    27.945

> <r_qp_QPlogPC16>
    10.471

> <r_qp_QPlogPoct>
    20.188

> <r_qp_QPlogPw>
    15.556

> <r_qp_QPlogPo/w>
     0.553

> <r_qp_QPlogS>
    -2.531

> <r_qp_CIQPlogS>
    -3.796

> <r_qp_QPlogHERG>
    -4.263

> <r_qp_QPPCaco>
    78.321

> <r_qp_QPlogBB>
    -1.737

> <r_qp_QPPMDCK>
    31.533

> <r_qp_QPlogKp>
    -4.528

> <r_qp_IP(eV)>
     8.947

> <r_qp_EA(eV)>
    -0.095

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
    -0.412

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    64.078

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   118.724

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.027986

$$$$
TNM_UY_020_1
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.5180    0.5700    0.5030 C   0  0  0  0  0  0
    0.5270    1.4640    0.9260 C   0  0  0  0  0  0
    0.7790    2.5120    1.0510 H   0  0  0  0  0  0
   -0.7590    1.0010    1.1730 C   0  0  0  0  0  0
   -1.7520    1.8380    1.5890 O   0  0  0  0  0  0
   -1.3800    2.7230    1.7410 H   0  0  0  0  0  0
   -1.0720   -0.3380    0.9940 C   0  0  0  0  0  0
   -2.0820   -0.6930    1.1820 H   0  0  0  0  0  0
   -0.0840   -1.2250    0.5670 C   0  0  0  0  0  0
   -0.4880   -2.5210    0.3980 O   0  0  0  0  0  0
    0.2110   -3.0270   -0.0430 H   0  0  0  0  0  0
    1.2320   -0.7920    0.3340 C   0  0  0  0  0  0
    2.3180   -1.7310   -0.1130 C   0  0  0  0  0  0
    2.2080   -1.8980   -1.1900 H   0  0  0  0  0  0
    2.2110   -2.6940    0.4000 H   0  0  0  0  0  0
    3.7000   -1.1710    0.1980 C   0  0  2  0  0  0
    4.4570   -1.7730   -0.3190 H   0  0  0  0  0  0
    3.9500   -1.3520    1.6000 O   0  0  0  0  0  0
    4.8470   -1.0320    1.8000 H   0  0  0  0  0  0
    3.8130    0.3140   -0.1890 C   0  0  1  0  0  0
    4.0960    0.5200   -1.6710 C   0  0  0  0  0  0
    4.6820    0.7210    0.3460 H   0  0  0  0  0  0
    2.7370    1.1440    0.2690 O   0  0  0  0  0  0
    5.4220    0.4490   -2.1390 C   0  0  0  0  0  0
    6.2230    0.2580   -1.4270 H   0  0  0  0  0  0
    5.7270    0.6220   -3.4990 C   0  0  0  0  0  0
    7.0360    0.5460   -3.8870 O   0  0  0  0  0  0
    7.6040    0.4130   -3.1100 H   0  0  0  0  0  0
    4.7100    0.8640   -4.4230 C   0  0  0  0  0  0
    4.7990    1.0590   -5.7780 O   0  0  0  0  0  0
    6.0890    1.0300   -6.3740 C   0  0  0  0  0  0
    5.9590    1.2100   -7.4460 H   0  0  0  0  0  0
    6.5540    0.0460   -6.2660 H   0  0  0  0  0  0
    6.7240    1.8320   -5.9860 H   0  0  0  0  0  0
    3.3940    0.9270   -3.9450 C   0  0  0  0  0  0
    2.3660    1.1600   -4.8240 O   0  0  0  0  0  0
    2.8030    1.2480   -5.6950 H   0  0  0  0  0  0
    3.0780    0.7610   -2.5990 C   0  0  0  0  0  0
    2.0370    0.8260   -2.2950 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  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 12  2  0  0  0
 10 11  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 21 24  2  0  0  0
 21 38  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 29  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  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 38  2  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
17

> <s_m_entry_name>
CamMedNP_druglike.17

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   320.298

> <r_qp_dipole>
     7.812

> <r_qp_SASA>
   537.459

> <r_qp_FOSA>
   149.967

> <r_qp_FISA>
   234.925

> <r_qp_PISA>
   152.566

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   927.975

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0657650

> <r_qp_ACxDN^.5/SA>
   0.0257950

> <r_qp_glob>
   0.8560720

> <r_qp_QPpolrz>
    28.588

> <r_qp_QPlogPC16>
    10.694

> <r_qp_QPlogPoct>
    21.062

> <r_qp_QPlogPw>
    15.755

> <r_qp_QPlogPo/w>
     0.527

> <r_qp_QPlogS>
    -2.749

> <r_qp_CIQPlogS>
    -3.796

> <r_qp_QPlogHERG>
    -4.588

> <r_qp_QPPCaco>
    58.628

> <r_qp_QPlogBB>
    -1.935

> <r_qp_QPPMDCK>
    23.058

> <r_qp_QPlogKp>
    -4.736

> <r_qp_IP(eV)>
     8.888

> <r_qp_EA(eV)>
     0.096

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
    -0.407

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    61.678

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   120.128

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.010484

$$$$
LBS_UY_293
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    1.2070    0.6220    0.0720 C   0  0  0  0  0  0
   -0.1000    1.1440   -0.0180 C   0  0  0  0  0  0
   -0.2520    2.2190    0.0640 H   0  0  0  0  0  0
   -1.2190    0.3260   -0.2230 C   0  0  0  0  0  0
   -2.3950    1.0260   -0.2840 O   0  0  0  0  0  0
   -3.6050    0.3030   -0.4540 C   0  0  0  0  0  0
   -4.4250    1.0290   -0.4480 H   0  0  0  0  0  0
   -3.7780   -0.3860    0.3780 H   0  0  0  0  0  0
   -3.6310   -0.2050   -1.4230 H   0  0  0  0  0  0
   -1.0130   -1.0470   -0.3460 C   0  0  0  0  0  0
   -2.0520   -1.9100   -0.5680 O   0  0  0  0  0  0
   -1.7050   -2.8140   -0.6320 H   0  0  0  0  0  0
    0.2820   -1.5780   -0.2440 C   0  0  0  0  0  0
    0.4270   -2.6500   -0.3500 H   0  0  0  0  0  0
    1.4040   -0.7580    0.0000 C   0  0  0  0  0  0
    2.8000   -1.3720    0.1040 C   0  0  2  0  0  0
    3.0390   -1.6820   -0.9240 H   0  0  0  0  0  0
    2.7980   -2.6250    0.9900 C   0  0  0  0  0  0
    3.9390   -0.3850    0.5540 C   0  0  1  0  0  0
    5.3050   -1.0460    0.2410 C   0  0  0  0  0  0
    6.3980   -0.2720    0.7410 O   0  0  0  0  0  0
    7.1550   -0.8860    0.8170 H   0  0  0  0  0  0
    5.4470   -1.1750   -0.8370 H   0  0  0  0  0  0
    5.3790   -2.0300    0.7130 H   0  0  0  0  0  0
    3.8920   -0.2320    1.6420 H   0  0  0  0  0  0
    3.7430    1.0200   -0.0880 C   0  0  2  0  0  0
    3.8470    0.8940   -1.5150 O   0  0  0  0  0  0
    4.7650    1.1650   -1.7330 H   0  0  0  0  0  0
    4.7740    2.0930    0.3440 C   0  0  0  0  0  0
    6.0200    1.8750   -0.3160 O   0  0  0  0  0  0
    6.3920    1.0690    0.1280 H   0  0  0  0  0  0
    4.9260    2.1120    1.4280 H   0  0  0  0  0  0
    4.4440    3.0900    0.0290 H   0  0  0  0  0  0
    2.3500    1.5780    0.2750 C   0  0  0  0  0  0
    2.1600    2.4690   -0.3380 H   0  0  0  0  0  0
    2.3370    1.8840    1.3290 H   0  0  0  0  0  0
    2.4930   -2.5530    2.3550 C   0  0  0  0  0  0
    2.2540   -1.5980    2.8180 H   0  0  0  0  0  0
    2.4780   -3.7090    3.1380 C   0  0  0  0  0  0
    2.2420   -3.6160    4.1950 H   0  0  0  0  0  0
    2.7610   -4.9550    2.5680 C   0  0  0  0  0  0
    2.7380   -6.0570    3.3770 O   0  0  0  0  0  0
    2.4690   -5.7960    4.2730 H   0  0  0  0  0  0
    3.0600   -5.0560    1.2060 C   0  0  0  0  0  0
    3.3520   -6.1790    0.4780 O   0  0  0  0  0  0
    3.2340   -7.4450    1.1100 C   0  0  0  0  0  0
    3.4240   -8.2110    0.3520 H   0  0  0  0  0  0
    2.2210   -7.6110    1.4900 H   0  0  0  0  0  0
    3.9920   -7.5690    1.8900 H   0  0  0  0  0  0
    3.0800   -3.8850    0.4320 C   0  0  0  0  0  0
    3.3130   -3.9680   -0.6280 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 34  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 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
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 18 37  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 34  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 50  2  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
M  END
> <s_m_entry_id>
18

> <s_m_entry_name>
CamMedNP_druglike.18

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   376.405

> <r_qp_dipole>
     6.970

> <r_qp_SASA>
   604.687

> <r_qp_FOSA>
   284.127

> <r_qp_FISA>
   168.180

> <r_qp_PISA>
   152.379

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1108.884

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     7.150

> <r_qp_dip^2/V>
   0.0438120

> <r_qp_ACxDN^.5/SA>
   0.0264400

> <r_qp_glob>
   0.8568250

> <r_qp_QPpolrz>
    33.900

> <r_qp_QPlogPC16>
    11.945

> <r_qp_QPlogPoct>
    22.758

> <r_qp_QPlogPw>
    15.735

> <r_qp_QPlogPo/w>
     1.735

> <r_qp_QPlogS>
    -3.102

> <r_qp_CIQPlogS>
    -4.462

> <r_qp_QPlogHERG>
    -4.575

> <r_qp_QPPCaco>
   251.794

> <r_qp_QPlogBB>
    -1.506

> <r_qp_QPPMDCK>
   111.417

> <r_qp_QPlogKp>
    -3.218

> <r_qp_IP(eV)>
     8.578

> <r_qp_EA(eV)>
     0.005

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
    -0.235

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    80.080

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   106.515

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.180078

$$$$
AYI_GOD_UB_008
                    3D
 Structure written by MMmdl.
 61 63  0  0  1  0            999 V2000
    1.4170    0.5670   -0.7060 C   0  0  2  0  0  0
    1.8580    1.1900    0.6580 C   0  0  0  0  0  0
    2.3510    0.4550    1.3020 H   0  0  0  0  0  0
    1.0480    1.6460    1.2280 H   0  0  0  0  0  0
    2.5440    2.0330    0.5110 H   0  0  0  0  0  0
    0.0640    1.2220   -1.0750 C   0  0  0  0  0  0
   -0.3000    0.8280   -2.0230 H   0  0  0  0  0  0
    0.1910    2.3010   -1.2300 H   0  0  0  0  0  0
   -1.0700    0.9960   -0.0560 C   0  0  0  0  0  0
   -2.0070    0.9210   -0.6240 H   0  0  0  0  0  0
   -1.1720    1.8950    0.5660 H   0  0  0  0  0  0
   -0.9360   -0.2430    0.8430 C   0  0  2  0  0  0
   -1.9510   -0.5730    1.0980 H   0  0  0  0  0  0
   -0.3700    0.1110    2.1050 O   0  0  0  0  0  0
   -1.0160    0.6750    2.5670 H   0  0  0  0  0  0
   -0.1610   -1.4240    0.1940 C   0  0  0  0  0  0
   -1.2200   -2.1770   -0.6660 C   0  0  0  0  0  0
   -1.6150   -1.5460   -1.4680 H   0  0  0  0  0  0
   -2.0780   -2.4820   -0.0520 H   0  0  0  0  0  0
   -0.8260   -3.1010   -1.1010 H   0  0  0  0  0  0
    0.2850   -2.4300    1.2860 C   0  0  0  0  0  0
    1.0390   -1.9960    1.9510 H   0  0  0  0  0  0
    0.7240   -3.3280    0.8350 H   0  0  0  0  0  0
   -0.5620   -2.7480    1.9040 H   0  0  0  0  0  0
    1.1540   -0.9860   -0.6220 C   0  0  1  0  0  0
    2.0270   -1.3980   -0.0950 H   0  0  0  0  0  0
    1.1730   -1.6720   -2.0190 C   0  0  0  0  0  0
    0.2580   -1.4520   -2.5780 H   0  0  0  0  0  0
    1.1830   -2.7620   -1.8860 H   0  0  0  0  0  0
    2.3500   -1.3150   -2.9050 C   0  0  1  0  0  0
    2.2220   -1.9930   -4.1600 O   0  0  0  0  0  0
    2.9620   -1.6450   -4.7000 H   0  0  0  0  0  0
    3.2650   -1.7160   -2.4540 H   0  0  0  0  0  0
    2.4720    0.1970   -3.1430 C   0  0  2  0  0  0
    1.3850    0.7390   -4.1010 C   0  0  0  0  0  0
    1.3740    2.1660   -4.1050 O   0  0  0  0  0  0
    0.7750    2.4440   -4.8190 H   0  0  0  0  0  0
    0.3810    0.3910   -3.8600 H   0  0  0  0  0  0
    1.5960    0.4240   -5.1310 H   0  0  0  0  0  0
    3.7010    0.3400   -3.9030 O   0  0  0  0  0  0
    4.0960    1.2180   -3.6590 H   0  0  0  0  0  0
    2.5790    0.9220   -1.7570 C   0  0  2  0  0  0
    2.4880    2.0020   -1.9350 H   0  0  0  0  0  0
    4.0380    0.7120   -1.1790 C   0  0  0  0  0  0
    4.0380    0.5080   -0.1070 H   0  0  0  0  0  0
    4.9540    1.9260   -1.4560 C   0  0  2  0  0  0
    4.5540    2.8100   -0.9440 H   0  0  0  0  0  0
    4.9210    2.2080   -2.8660 O   0  0  0  0  0  0
    5.5150    2.9810   -3.0100 H   0  0  0  0  0  0
    6.4050    1.6690   -1.0400 C   0  0  1  0  0  0
    6.8650    0.8930   -1.6640 H   0  0  0  0  0  0
    4.5020   -0.1760   -1.6210 H   0  0  0  0  0  0
    7.2380    2.9130   -1.2020 C   0  0  0  0  0  0
    8.1540    3.0040   -0.1950 O   0  0  0  0  0  0
    8.0090    1.8740    0.6690 C   0  0  0  0  0  0
    8.1650    2.1810    1.7070 H   0  0  0  0  0  0
    8.7660    1.1290    0.4000 H   0  0  0  0  0  0
    6.6040    1.3770    0.4320 C   0  0  0  0  0  0
    5.9010    1.9600    1.0400 H   0  0  0  0  0  0
    6.4820    0.3220    0.6900 H   0  0  0  0  0  0
    7.1230    3.7120   -2.1210 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 42  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 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 25  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  1  0  0  0
 25 27  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 33  1  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 34 35  1  0  0  0
 34 40  1  0  0  0
 34 42  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 52  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 50  1  0  0  0
 48 49  1  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 50 58  1  0  0  0
 53 54  1  0  0  0
 53 61  2  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
M  END
> <s_m_entry_id>
19

> <s_m_entry_name>
CamMedNP_druglike.19

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   386.484

> <r_qp_dipole>
     5.295

> <r_qp_SASA>
   579.840

> <r_qp_FOSA>
   388.067

> <r_qp_FISA>
   191.773

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1129.951

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     9.550

> <r_qp_dip^2/V>
   0.0248100

> <r_qp_ACxDN^.5/SA>
   0.0329400

> <r_qp_glob>
   0.9048210

> <r_qp_QPpolrz>
    33.288

> <r_qp_QPlogPC16>
    11.142

> <r_qp_QPlogPoct>
    22.164

> <r_qp_QPlogPw>
    15.699

> <r_qp_QPlogPo/w>
     0.950

> <r_qp_QPlogS>
    -2.426

> <r_qp_CIQPlogS>
    -3.296

> <r_qp_QPlogHERG>
    -3.072

> <r_qp_QPPCaco>
   150.424

> <r_qp_QPlogBB>
    -1.541

> <r_qp_QPPMDCK>
    63.845

> <r_qp_QPlogKp>
    -4.190

> <r_qp_IP(eV)>
    10.331

> <r_qp_EA(eV)>
    -0.472

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.349

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    71.480

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   126.005

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.093639

$$$$
PTA_UDS_128
                    3D
 Structure written by MMmdl.
 61 63  0  0  1  0            999 V2000
    0.8580    0.1740   -0.7650 C   0  0  1  0  0  0
    1.0190   -0.3960   -2.1990 C   0  0  0  0  0  0
    2.0020   -0.1950   -2.6230 H   0  0  0  0  0  0
    0.3120    0.0500   -2.9040 H   0  0  0  0  0  0
    0.8660   -1.4760   -2.2520 H   0  0  0  0  0  0
   -0.6830    0.1170   -0.3150 C   0  0  1  0  0  0
   -1.5920    0.9490   -1.2840 C   0  0  0  0  0  0
   -2.3870    2.0620   -0.5740 C   0  0  2  0  0  0
   -3.3090    1.4580    0.3370 O   0  0  0  0  0  0
   -3.5650    2.1590    0.9730 H   0  0  0  0  0  0
   -1.6960    2.6780    0.0150 H   0  0  0  0  0  0
   -3.1310    2.9440   -1.5810 C   0  0  2  0  0  0
   -2.4160    3.4580   -2.2360 H   0  0  0  0  0  0
   -2.2760    0.2860   -1.8210 H   0  0  0  0  0  0
   -1.0050    1.4360   -2.0650 H   0  0  0  0  0  0
   -0.7150    0.6110    0.6680 H   0  0  0  0  0  0
   -1.2010   -1.3490   -0.0550 C   0  0  2  0  0  0
   -1.3690   -2.0470   -1.3070 O   0  0  0  0  0  0
   -2.2910   -1.8610   -1.5830 H   0  0  0  0  0  0
   -2.5730   -1.4250    0.6720 C   0  0  0  0  0  0
   -2.5640   -0.8730    1.6190 H   0  0  0  0  0  0
   -2.8390   -2.4640    0.8940 H   0  0  0  0  0  0
   -3.6240   -0.9360   -0.1570 O   0  0  0  0  0  0
   -3.6600    0.0380    0.0280 H   0  0  0  0  0  0
   -0.2070   -2.1780    0.7940 C   0  0  1  0  0  0
   -0.5710   -3.5620    0.7060 O   0  0  0  0  0  0
   -0.8180   -3.6820   -0.2360 H   0  0  0  0  0  0
   -0.2850   -1.8840    1.8480 H   0  0  0  0  0  0
    1.2560   -2.0730    0.3790 C   0  0  0  0  0  0
    1.4250   -2.6040   -0.5630 H   0  0  0  0  0  0
    1.8390   -2.6340    1.1160 H   0  0  0  0  0  0
    1.7070   -0.6070    0.3080 C   0  0  1  0  0  0
    1.4160   -0.1620    1.2750 H   0  0  0  0  0  0
    3.2750   -0.4150    0.2650 C   0  0  0  0  0  0
    3.9750   -1.1920   -0.8700 C   0  0  0  0  0  0
    3.6750   -2.2440   -0.8880 H   0  0  0  0  0  0
    5.0640   -1.1820   -0.7390 H   0  0  0  0  0  0
    3.7880   -0.7680   -1.8560 H   0  0  0  0  0  0
    3.8900   -0.9550    1.5890 C   0  0  0  0  0  0
    3.4130   -0.4990    2.4640 H   0  0  0  0  0  0
    4.9630   -0.7440    1.6550 H   0  0  0  0  0  0
    3.7880   -2.0410    1.6780 H   0  0  0  0  0  0
    3.6010    1.1070    0.1910 C   0  0  1  0  0  0
    4.9890    1.3470   -0.0350 O   0  0  0  0  0  0
    5.4710    1.1180    0.7770 H   0  0  0  0  0  0
    3.3460    1.5810    1.1490 H   0  0  0  0  0  0
    2.8350    1.8360   -0.9040 C   0  0  0  0  0  0
    3.1810    1.5210   -1.8950 H   0  0  0  0  0  0
    3.0760    2.9060   -0.8560 H   0  0  0  0  0  0
    1.3290    1.6590   -0.7620 C   0  0  0  0  0  0
    0.8540    2.2270   -1.5680 H   0  0  0  0  0  0
    1.0140    2.1370    0.1750 H   0  0  0  0  0  0
   -3.9600    4.0040   -0.9060 C   0  0  0  0  0  0
   -3.6840    4.5690    0.1410 O   0  0  0  0  0  0
   -5.0840    4.2520   -1.6410 O   0  0  0  0  0  0
   -5.1090    3.3820   -2.7760 C   0  0  0  0  0  0
   -6.1320    3.0420   -2.9580 H   0  0  0  0  0  0
   -4.7570    3.9400   -3.6500 H   0  0  0  0  0  0
   -4.1900    2.2440   -2.4120 C   0  0  0  0  0  0
   -3.7870    1.7340   -3.2910 H   0  0  0  0  0  0
   -4.7400    1.5070   -1.8140 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  1 50  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 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 59  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 43  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 53 54  2  0  0  0
 53 55  1  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
M  END
> <s_m_entry_id>
20

> <s_m_entry_name>
CamMedNP_druglike.20

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   386.484

> <r_qp_dipole>
     3.068

> <r_qp_SASA>
   581.121

> <r_qp_FOSA>
   391.240

> <r_qp_FISA>
   189.881

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1131.463

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     9.550

> <r_qp_dip^2/V>
   0.0083210

> <r_qp_ACxDN^.5/SA>
   0.0328680

> <r_qp_glob>
   0.9036330

> <r_qp_QPpolrz>
    33.348

> <r_qp_QPlogPC16>
    11.137

> <r_qp_QPlogPoct>
    21.947

> <r_qp_QPlogPw>
    15.689

> <r_qp_QPlogPo/w>
     0.970

> <r_qp_QPlogS>
    -2.443

> <r_qp_CIQPlogS>
    -3.296

> <r_qp_QPlogHERG>
    -3.091

> <r_qp_QPPCaco>
   156.770

> <r_qp_QPlogBB>
    -1.529

> <r_qp_QPPMDCK>
    66.761

> <r_qp_QPlogKp>
    -4.155

> <r_qp_IP(eV)>
    10.647

> <r_qp_EA(eV)>
    -0.454

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.348

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    71.917

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   123.786

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.097571

$$$$
BNG_UY_XX14
                    3D
 Structure written by MMmdl.
 59 60  0  0  1  0            999 V2000
    1.5720   -0.1850    0.8020 C   0  0  0  0  0  0
    2.2480    0.0830    1.6070 H   0  0  0  0  0  0
    0.6240    0.7630    0.3650 C   0  0  0  0  0  0
    0.4800    2.1280    1.0250 C   0  0  0  0  0  0
    1.1200    2.3340    2.4150 C   0  0  2  0  0  0
    0.5740    3.5790    3.0990 C   0  0  0  0  0  0
    1.1510    4.7910    3.0150 C   0  0  0  0  0  0
    0.7350    5.6590    3.5200 H   0  0  0  0  0  0
    2.0460    4.9530    2.4210 H   0  0  0  0  0  0
   -0.6780    3.3760    3.9100 C   0  0  0  0  0  0
   -1.4900    3.0020    3.2780 H   0  0  0  0  0  0
   -1.0230    4.3050    4.3760 H   0  0  0  0  0  0
   -0.4980    2.6510    4.7100 H   0  0  0  0  0  0
    2.5370    2.4470    2.2650 O   0  0  0  0  0  0
    2.8910    2.7020    3.1350 H   0  0  0  0  0  0
    0.9360    1.4670    3.0600 H   0  0  0  0  0  0
   -0.5960    2.3210    1.1200 H   0  0  0  0  0  0
    0.8980    2.8650    0.3270 H   0  0  0  0  0  0
   -0.1800    0.4190   -0.7380 C   0  0  0  0  0  0
   -1.1020    1.2710   -1.2830 O   0  0  0  0  0  0
   -0.9380    2.1760   -0.9770 H   0  0  0  0  0  0
   -0.0740   -0.8240   -1.3600 C   0  0  0  0  0  0
   -0.7050   -1.0650   -2.2110 H   0  0  0  0  0  0
    0.8560   -1.7450   -0.8990 C   0  0  0  0  0  0
    0.9330   -2.9380   -1.5730 O   0  0  0  0  0  0
    1.7140   -3.4250   -1.2080 H   0  0  0  0  0  0
    1.6800   -1.4460    0.1960 C   0  0  0  0  0  0
    2.6490   -2.4800    0.6440 C   0  0  0  0  0  0
    3.2700   -2.3870    1.9840 C   0  0  0  0  0  0
    2.8740   -1.6820    2.7040 H   0  0  0  0  0  0
    4.2970   -3.1890    2.2880 C   0  0  0  0  0  0
    4.9660   -3.1770    3.5940 C   0  0  0  0  0  0
    4.7010   -3.8830    1.5540 H   0  0  0  0  0  0
    2.8630   -3.4240   -0.1170 O   0  0  0  0  0  0
    4.2400   -3.1550    4.7960 C   0  0  0  0  0  0
    3.1520   -3.1510    4.7640 H   0  0  0  0  0  0
    4.8910   -3.1620    6.0430 C   0  0  0  0  0  0
    4.0600   -3.1820    7.3100 C   0  0  0  0  0  0
    3.0030   -3.3110    7.0460 H   0  0  0  0  0  0
    4.2370   -1.9160    8.1650 C   0  0  1  0  0  0
    3.1970   -1.8320    9.2660 C   0  0  0  0  0  0
    3.3970   -2.2760   10.5190 C   0  0  0  0  0  0
    2.6270   -2.1960   11.2810 H   0  0  0  0  0  0
    4.3270   -2.7510   10.8170 H   0  0  0  0  0  0
    1.8880   -1.2000    8.8740 C   0  0  0  0  0  0
    1.4150   -1.7640    8.0640 H   0  0  0  0  0  0
    2.0510   -0.1720    8.5330 H   0  0  0  0  0  0
    1.1800   -1.1630    9.7090 H   0  0  0  0  0  0
    4.1880   -1.0150    7.5420 H   0  0  0  0  0  0
    5.5610   -1.9430    8.7330 O   0  0  0  0  0  0
    5.5880   -1.2040    9.3740 H   0  0  0  0  0  0
    4.3470   -4.0740    7.8820 H   0  0  0  0  0  0
    6.2920   -3.1960    6.0580 C   0  0  0  0  0  0
    7.0240   -3.2520    4.8750 C   0  0  0  0  0  0
    8.1090   -3.2910    4.9120 H   0  0  0  0  0  0
    6.3630   -3.2470    3.6460 C   0  0  0  0  0  0
    6.9500   -3.2850    2.7310 H   0  0  0  0  0  0
    7.0100   -3.1770    7.2230 O   0  0  0  0  0  0
    6.4580   -2.7260    7.9150 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 27  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 16  1  0  0  0
  6  7  2  0  0  0
  6 10  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
 10 13  1  0  0  0
 14 15  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 27  2  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 34  2  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 32 35  2  0  0  0
 32 56  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 53  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 52  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  2  0  0  0
 41 45  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 50 51  1  0  0  0
 53 54  1  0  0  0
 53 58  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
 56 57  1  0  0  0
 58 59  1  0  0  0
M  END
> <s_m_entry_id>
21

> <s_m_entry_name>
CamMedNP_druglike.21

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
15

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   424.493

> <r_qp_dipole>
    12.329

> <r_qp_SASA>
   791.774

> <r_qp_FOSA>
   327.315

> <r_qp_FISA>
   209.839

> <r_qp_PISA>
   254.619

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1401.565

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.650

> <r_qp_dip^2/V>
   0.1084610

> <r_qp_ACxDN^.5/SA>
   0.0167980

> <r_qp_glob>
   0.7649610

> <r_qp_QPpolrz>
    42.737

> <r_qp_QPlogPC16>
    15.641

> <r_qp_QPlogPoct>
    24.889

> <r_qp_QPlogPw>
    13.884

> <r_qp_QPlogPo/w>
     3.592

> <r_qp_QPlogS>
    -5.370

> <r_qp_CIQPlogS>
    -5.667

> <r_qp_QPlogHERG>
    -6.549

> <r_qp_QPPCaco>
   101.390

> <r_qp_QPlogBB>
    -2.731

> <r_qp_QPPMDCK>
    41.682

> <r_qp_QPlogKp>
    -3.050

> <r_qp_IP(eV)>
     8.882

> <r_qp_EA(eV)>
     0.735

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.260

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    83.879

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   117.489

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.001615

$$$$
AN_UY_111
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.2840    0.4270    0.4880 C   0  0  0  0  0  0
    0.0680    0.7770    1.0790 C   0  0  0  0  0  0
    0.0050    1.6480    1.7240 H   0  0  0  0  0  0
   -1.0650    0.0050    0.8420 C   0  0  0  0  0  0
   -2.2270    0.3760    1.4560 O   0  0  0  0  0  0
   -2.9280   -0.2580    1.2280 H   0  0  0  0  0  0
   -1.0080   -1.1070    0.0080 C   0  0  0  0  0  0
   -1.8980   -1.6970   -0.1840 H   0  0  0  0  0  0
    0.2140   -1.4550   -0.5690 C   0  0  0  0  0  0
    0.3020   -2.5450   -1.3910 O   0  0  0  0  0  0
   -0.5740   -2.9560   -1.4740 H   0  0  0  0  0  0
    1.3770   -0.7140   -0.3180 C   0  0  0  0  0  0
    2.6980   -1.1330   -0.8960 C   0  0  0  0  0  0
    2.7240   -0.9060   -1.9680 H   0  0  0  0  0  0
    2.8320   -2.2180   -0.8060 H   0  0  0  0  0  0
    3.8370   -0.4440   -0.1510 C   0  0  1  0  0  0
    5.0840   -0.7660   -0.7640 O   0  0  0  0  0  0
    3.8700   -0.8770    0.8600 H   0  0  0  0  0  0
    3.5460    1.0810   -0.0200 C   0  0  1  0  0  0
    4.4410    1.4960    0.4450 H   0  0  0  0  0  0
    3.4240    1.9050   -1.3180 C   0  0  0  0  0  0
    2.3460    1.2440    0.7840 O   0  0  0  0  0  0
    5.7940   -0.5680   -0.1280 H   0  0  0  0  0  0
    4.1060    1.5570   -2.5020 C   0  0  0  0  0  0
    4.7280    0.6680   -2.5520 H   0  0  0  0  0  0
    4.0200    2.3420   -3.6600 C   0  0  0  0  0  0
    4.5570    2.0340   -4.5510 H   0  0  0  0  0  0
    3.2600    3.5010   -3.6370 C   0  0  0  0  0  0
    3.1420    4.3220   -4.7240 O   0  0  0  0  0  0
    3.6660    3.9430   -5.4520 H   0  0  0  0  0  0
    2.5910    3.8720   -2.4780 C   0  0  0  0  0  0
    1.8620    5.0280   -2.4670 O   0  0  0  0  0  0
    1.9940    5.4020   -3.3630 H   0  0  0  0  0  0
    2.6640    3.0930   -1.3290 C   0  0  0  0  0  0
    2.1360    3.4240   -0.4390 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 17 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 21 24  2  0  0  0
 21 34  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 34  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
22

> <s_m_entry_name>
CamMedNP_druglike.22

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   290.272

> <r_qp_dipole>
     3.693

> <r_qp_SASA>
   483.814

> <r_qp_FOSA>
    69.101

> <r_qp_FISA>
   238.154

> <r_qp_PISA>
   176.559

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   838.289

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0162690

> <r_qp_ACxDN^.5/SA>
   0.0251880

> <r_qp_glob>
   0.8886880

> <r_qp_QPpolrz>
    25.870

> <r_qp_QPlogPC16>
    10.178

> <r_qp_QPlogPoct>
    19.189

> <r_qp_QPlogPw>
    15.293

> <r_qp_QPlogPo/w>
     0.286

> <r_qp_QPlogS>
    -2.228

> <r_qp_CIQPlogS>
    -3.474

> <r_qp_QPlogHERG>
    -4.175

> <r_qp_QPPCaco>
    54.637

> <r_qp_QPlogBB>
    -1.748

> <r_qp_QPPMDCK>
    21.366

> <r_qp_QPlogKp>
    -4.807

> <r_qp_IP(eV)>
     8.851

> <r_qp_EA(eV)>
    -0.208

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.450

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    59.719

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   113.675

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.026819

$$$$
JFA_UY_033
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.2210    0.2420    0.1370 C   0  0  0  0  0  0
    0.3130    0.7640   -0.7860 C   0  0  0  0  0  0
    0.4560    1.7620   -1.1910 H   0  0  0  0  0  0
   -0.7800    0.0060   -1.1820 C   0  0  0  0  0  0
   -1.6430    0.5560   -2.0840 O   0  0  0  0  0  0
   -2.3520   -0.0820   -2.2700 H   0  0  0  0  0  0
   -0.9810   -1.2670   -0.6660 C   0  0  0  0  0  0
   -1.8360   -1.8680   -0.9590 H   0  0  0  0  0  0
   -0.0660   -1.7850    0.2510 C   0  0  0  0  0  0
   -0.3440   -3.0390    0.7200 O   0  0  0  0  0  0
    0.2590   -3.2670    1.4440 H   0  0  0  0  0  0
    1.0620   -1.0520    0.6510 C   0  0  0  0  0  0
    2.0730   -1.6050    1.6120 C   0  0  0  0  0  0
    2.3130   -2.6470    1.3660 H   0  0  0  0  0  0
    1.6370   -1.6110    2.6200 H   0  0  0  0  0  0
    3.3730   -0.8040    1.6070 C   0  0  2  0  0  0
    3.9530   -1.0720    0.7140 H   0  0  0  0  0  0
    4.1210   -1.1840    2.7630 O   0  0  0  0  0  0
    5.0070   -0.7830    2.6870 H   0  0  0  0  0  0
    3.0300    0.6950    1.6080 C   0  0  1  0  0  0
    2.4430    0.9510    2.5020 H   0  0  0  0  0  0
    4.2890    1.5490    1.6030 C   0  0  0  0  0  0
    2.2630    1.0690    0.4560 O   0  0  0  0  0  0
    5.0560    1.6960    0.4340 C   0  0  0  0  0  0
    4.7420    1.2160   -0.4910 H   0  0  0  0  0  0
    6.2200    2.4670    0.4340 C   0  0  0  0  0  0
    6.7860    2.5660   -0.4870 H   0  0  0  0  0  0
    6.6300    3.0940    1.6090 C   0  0  0  0  0  0
    7.7690    3.8510    1.6250 O   0  0  0  0  0  0
    8.1550    3.8610    0.7360 H   0  0  0  0  0  0
    5.8810    2.9530    2.7770 C   0  0  0  0  0  0
    6.3010    3.5740    3.9210 O   0  0  0  0  0  0
    5.6580    3.4210    4.6300 H   0  0  0  0  0  0
    4.7160    2.1850    2.7800 C   0  0  0  0  0  0
    4.1370    2.0730    3.6930 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  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 12  2  0  0  0
 10 11  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 22 24  2  0  0  0
 22 34  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 34  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
23

> <s_m_entry_name>
CamMedNP_druglike.23

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   290.272

> <r_qp_dipole>
     1.998

> <r_qp_SASA>
   507.530

> <r_qp_FOSA>
    62.226

> <r_qp_FISA>
   240.115

> <r_qp_PISA>
   205.189

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   871.461

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0045830

> <r_qp_ACxDN^.5/SA>
   0.0240120

> <r_qp_glob>
   0.8693650

> <r_qp_QPpolrz>
    27.471

> <r_qp_QPlogPC16>
    10.608

> <r_qp_QPlogPoct>
    19.599

> <r_qp_QPlogPw>
    15.558

> <r_qp_QPlogPo/w>
     0.470

> <r_qp_QPlogS>
    -2.559

> <r_qp_CIQPlogS>
    -3.474

> <r_qp_QPlogHERG>
    -4.624

> <r_qp_QPPCaco>
    52.347

> <r_qp_QPlogBB>
    -1.856

> <r_qp_QPPMDCK>
    20.400

> <r_qp_QPlogKp>
    -4.742

> <r_qp_IP(eV)>
     9.044

> <r_qp_EA(eV)>
     0.132

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.405

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    60.465

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   115.748

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.014501

$$$$
SNG_UY_088
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.4710    0.6280    0.2670 C   0  0  0  0  0  0
    0.3640    1.4260    0.5640 C   0  0  0  0  0  0
    0.4980    2.4720    0.8250 H   0  0  0  0  0  0
   -0.9150    0.8820    0.5150 C   0  0  0  0  0  0
   -1.9640    1.7020    0.8160 O   0  0  0  0  0  0
   -2.7900    1.1930    0.7720 H   0  0  0  0  0  0
   -1.1110   -0.4480    0.1600 C   0  0  0  0  0  0
   -2.1120   -0.8620    0.1040 H   0  0  0  0  0  0
    0.0030   -1.2390   -0.1230 C   0  0  0  0  0  0
   -0.1560   -2.5470   -0.4950 O   0  0  0  0  0  0
   -1.1030   -2.7480   -0.5560 H   0  0  0  0  0  0
    1.3040   -0.7250   -0.0440 C   0  0  0  0  0  0
    2.4920   -1.6040   -0.3150 C   0  0  0  0  0  0
    2.5470   -1.7870   -1.3940 H   0  0  0  0  0  0
    2.3630   -2.5670    0.1940 H   0  0  0  0  0  0
    3.7820   -0.9500    0.1710 C   0  0  2  0  0  0
    4.6350   -1.4970   -0.2450 H   0  0  0  0  0  0
    3.8750   -1.1120    1.5940 O   0  0  0  0  0  0
    4.6590   -0.6300    1.9080 H   0  0  0  0  0  0
    3.8150    0.5420   -0.2220 C   0  0  1  0  0  0
    4.0610    0.7680   -1.7140 C   0  0  0  0  0  0
    4.6680    1.0020    0.2940 H   0  0  0  0  0  0
    2.6810    1.2690    0.2880 O   0  0  0  0  0  0
    5.2650    0.3150   -2.2910 C   0  0  0  0  0  0
    6.0190   -0.1620   -1.6710 H   0  0  0  0  0  0
    5.4840    0.4730   -3.6560 C   0  0  0  0  0  0
    6.6250    0.0350   -4.2690 O   0  0  0  0  0  0
    7.2110   -0.3540   -3.5970 H   0  0  0  0  0  0
    4.5300    1.0880   -4.4570 C   0  0  0  0  0  0
    4.7610    1.2190   -5.7970 O   0  0  0  0  0  0
    5.6380    0.8050   -5.9280 H   0  0  0  0  0  0
    3.3510    1.5670   -3.9130 C   0  0  0  0  0  0
    2.6140    2.0530   -4.5440 H   0  0  0  0  0  0
    3.1200    1.4100   -2.5430 C   0  0  0  0  0  0
    2.1870    1.7930   -2.1370 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  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 12  2  0  0  0
 10 11  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 21 24  2  0  0  0
 21 34  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 29  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
24

> <s_m_entry_name>
CamMedNP_druglike.24

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   290.272

> <r_qp_dipole>
     2.772

> <r_qp_SASA>
   493.014

> <r_qp_FOSA>
    62.870

> <r_qp_FISA>
   243.283

> <r_qp_PISA>
   186.861

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   851.323

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0090290

> <r_qp_ACxDN^.5/SA>
   0.0247190

> <r_qp_glob>
   0.8811210

> <r_qp_QPpolrz>
    26.490

> <r_qp_QPlogPC16>
    10.368

> <r_qp_QPlogPoct>
    19.331

> <r_qp_QPlogPw>
    15.420

> <r_qp_QPlogPo/w>
     0.327

> <r_qp_QPlogS>
    -2.355

> <r_qp_CIQPlogS>
    -3.474

> <r_qp_QPlogHERG>
    -4.347

> <r_qp_QPPCaco>
    48.848

> <r_qp_QPlogBB>
    -1.827

> <r_qp_QPPMDCK>
    18.930

> <r_qp_QPlogKp>
    -4.865

> <r_qp_IP(eV)>
     8.893

> <r_qp_EA(eV)>
    -0.027

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.433

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    59.087

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   116.042

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.017492

$$$$
TAL_UDS_031
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    7.8900   12.9420   -2.1730 C   0  0  0  0  0  0
    6.6850   13.5220   -2.6030 C   0  0  0  0  0  0
    5.6810   12.6670   -3.0810 C   0  0  0  0  0  0
    4.4810   13.1190   -3.5550 O   0  0  0  0  0  0
    4.4630   14.0880   -3.5550 H   0  0  0  0  0  0
    5.8530   11.2820   -3.0950 C   0  0  0  0  0  0
    5.0510   10.6520   -3.4660 H   0  0  0  0  0  0
    7.0440   10.7360   -2.6310 C   0  0  0  0  0  0
    7.2540    9.3890   -2.6110 O   0  0  0  0  0  0
    6.4450    8.9380   -2.9040 H   0  0  0  0  0  0
    8.0640   11.5580   -2.1720 C   0  0  0  0  0  0
    8.9930   11.1220   -1.8170 H   0  0  0  0  0  0
    8.9460   13.6680   -1.6860 O   0  0  0  0  0  0
    8.9620   15.0400   -2.1160 C   0  0  2  0  0  0
   10.2270   15.6640   -1.5520 C   0  0  0  0  0  0
    7.6210   15.7040   -1.7580 C   0  0  2  0  0  0
    7.6290   16.7740   -1.9930 H   0  0  0  0  0  0
    7.3220   15.5850   -0.3600 O   0  0  0  0  0  0
    7.5330   14.6690   -0.0920 H   0  0  0  0  0  0
    6.5050   15.0180   -2.5490 C   0  0  0  0  0  0
    9.0750   15.0640   -3.2120 H   0  0  0  0  0  0
    6.5080   15.3940   -3.5800 H   0  0  0  0  0  0
    5.5380   15.2560   -2.0890 H   0  0  0  0  0  0
   10.2320   16.6130   -0.5170 C   0  0  0  0  0  0
    9.3060   16.9550   -0.0670 H   0  0  0  0  0  0
   11.4430   17.1180   -0.0490 C   0  0  0  0  0  0
   11.5060   18.0360    0.9640 O   0  0  0  0  0  0
   10.6050   18.1940    1.2970 H   0  0  0  0  0  0
   12.6490   16.6960   -0.5970 C   0  0  0  0  0  0
   13.8220   17.2060   -0.1160 O   0  0  0  0  0  0
   13.5430   17.8100    0.6020 H   0  0  0  0  0  0
   12.6740   15.7610   -1.6170 C   0  0  0  0  0  0
   13.6190   15.4270   -2.0330 H   0  0  0  0  0  0
   11.4660   15.2450   -2.0890 C   0  0  0  0  0  0
   11.4890   14.5000   -2.8820 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 20  1  0  0  0
  3  4  1  0  0  0
  3  6  2  0  0  0
  4  5  1  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 21  1  0  0  0
 15 24  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 20  1  0  0  0
 18 19  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 29  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
25

> <s_m_entry_name>
CamMedNP_druglike.25

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   290.272

> <r_qp_dipole>
     4.012

> <r_qp_SASA>
   508.094

> <r_qp_FOSA>
    68.890

> <r_qp_FISA>
   233.635

> <r_qp_PISA>
   205.570

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   864.495

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0186200

> <r_qp_ACxDN^.5/SA>
   0.0239850

> <r_qp_glob>
   0.8637660

> <r_qp_QPpolrz>
    27.196

> <r_qp_QPlogPC16>
    10.467

> <r_qp_QPlogPoct>
    19.646

> <r_qp_QPlogPw>
    15.518

> <r_qp_QPlogPo/w>
     0.469

> <r_qp_QPlogS>
    -2.567

> <r_qp_CIQPlogS>
    -3.474

> <r_qp_QPlogHERG>
    -4.717

> <r_qp_QPPCaco>
    60.303

> <r_qp_QPlogBB>
    -1.826

> <r_qp_QPPMDCK>
    23.771

> <r_qp_QPlogKp>
    -4.621

> <r_qp_IP(eV)>
     9.012

> <r_qp_EA(eV)>
    -0.011

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.426

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    61.557

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   113.962

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.018799

$$$$
JDW_UD_087
                    3D
 Structure written by MMmdl.
 38 38  0  0  1  0            999 V2000
   -1.0940    1.8780    0.2720 C   0  0  0  0  0  0
   -1.6860    2.7880    0.1850 H   0  0  0  0  0  0
    0.2340    1.9360    0.7260 C   0  0  0  0  0  0
    0.8450    3.2690    1.1120 C   0  0  0  0  0  0
    0.7850    6.5560   -1.0460 C   0  0  1  0  0  0
   -0.3850    7.2020   -1.8310 C   0  0  2  0  0  0
   -0.7660    8.5880   -1.3060 C   0  0  0  0  0  0
   -1.3880    9.1100   -2.0420 H   0  0  0  0  0  0
    0.3960    9.3630   -1.0420 O   0  0  0  0  0  0
    0.0900   10.2480   -0.7780 H   0  0  0  0  0  0
   -1.5680    6.3920   -1.8000 O   0  0  0  0  0  0
   -1.2640    5.4600   -1.6600 H   0  0  0  0  0  0
   -0.0790    7.2880   -2.8800 H   0  0  0  0  0  0
    1.7010    7.1460   -1.1810 H   0  0  0  0  0  0
    0.4850    6.5660    0.3580 O   0  0  0  0  0  0
   -0.1510    4.3460   -1.5270 O   0  0  0  0  0  0
    0.1060    3.4220   -1.7120 H   0  0  0  0  0  0
    1.3740    5.1510   -2.5760 H   0  0  0  0  0  0
    1.0320    3.2590    2.1920 H   0  0  0  0  0  0
    0.0930    4.0580    0.9930 H   0  0  0  0  0  0
    2.1600    4.4300   -0.7510 C   0  0  0  0  0  0
    3.1460    4.6650   -1.1570 H   0  0  0  0  0  0
    1.0590    5.1080   -1.5260 C   0  0  2  0  0  0
    0.9480    0.7360    0.8520 C   0  0  0  0  0  0
    1.9670    0.7340    1.2300 H   0  0  0  0  0  0
    0.3620   -0.4840    0.5030 C   0  0  0  0  0  0
    0.9290   -1.4060    0.6020 H   0  0  0  0  0  0
   -0.9500   -0.5220    0.0360 C   0  0  0  0  0  0
   -1.4050   -1.4720   -0.2320 H   0  0  0  0  0  0
   -1.6790    0.6590   -0.0770 C   0  0  0  0  0  0
   -2.7060    0.6340   -0.4320 H   0  0  0  0  0  0
    2.0900    3.6380    0.3400 C   0  0  0  0  0  0
   -1.3530    8.5100   -0.3840 H   0  0  0  0  0  0
    3.4130    3.2040    0.8600 C   0  0  0  0  0  0
    4.4650    3.1850    0.2390 O   0  0  0  0  0  0
    3.3660    2.8260    2.1520 O   0  0  0  0  0  0
    4.2920    2.5940    2.3760 H   0  0  0  0  0  0
    0.5450    7.4960    0.6440 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 30  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 33  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 18 23  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 32  2  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 32 34  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
26

> <s_m_entry_name>
CamMedNP_druglike.26

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   282.293

> <r_qp_dipole>
     1.171

> <r_qp_SASA>
   516.817

> <r_qp_FOSA>
   136.408

> <r_qp_FISA>
   201.587

> <r_qp_PISA>
   178.822

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   895.231

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     8.800

> <r_qp_dip^2/V>
   0.0015320

> <r_qp_ACxDN^.5/SA>
   0.0380740

> <r_qp_glob>
   0.8691970

> <r_qp_QPpolrz>
    24.318

> <r_qp_QPlogPC16>
    10.383

> <r_qp_QPlogPoct>
    19.832

> <r_qp_QPlogPw>
    17.115

> <r_qp_QPlogPo/w>
     0.369

> <r_qp_QPlogS>
    -1.410

> <r_qp_CIQPlogS>
    -2.026

> <r_qp_QPlogHERG>
    -2.694

> <r_qp_QPPCaco>
    30.750

> <r_qp_QPlogBB>
    -1.878

> <r_qp_QPPMDCK>
    14.599

> <r_qp_QPlogKp>
    -3.549

> <r_qp_IP(eV)>
     9.634

> <r_qp_EA(eV)>
     0.357

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -1.038

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    55.738

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   117.041

> <i_qp_#NandO>
6

> <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>
20

> <r_qp_Jm>
3.102376

$$$$
EDO_UY_017
                    3D
 Structure written by MMmdl.
 27 27  0  0  1  0            999 V2000
    1.1700    0.7790    0.0100 C   0  0  2  0  0  0
    2.3440    1.3490    0.6090 O   0  0  0  0  0  0
    2.6490    2.6570    0.1500 C   0  0  0  0  0  0
    3.6050    2.9580    0.5890 H   0  0  0  0  0  0
    1.8890    3.3730    0.4710 H   0  0  0  0  0  0
    2.7490    2.6730   -0.9390 H   0  0  0  0  0  0
    1.2190    0.9460   -1.0740 H   0  0  0  0  0  0
   -0.1250    1.3880    0.5770 C   0  0  2  0  0  0
   -0.1510    2.4750    0.4530 H   0  0  0  0  0  0
   -0.1860    1.1470    1.9960 O   0  0  0  0  0  0
   -1.1110    1.3370    2.2540 H   0  0  0  0  0  0
   -1.3520    0.7530   -0.0970 C   0  0  2  0  0  0
   -1.3880    1.0460   -1.1540 H   0  0  0  0  0  0
   -2.5340    1.2440    0.5590 O   0  0  0  0  0  0
   -2.6920    2.1500    0.2350 H   0  0  0  0  0  0
   -1.3760   -0.7830    0.0080 C   0  0  2  0  0  0
   -2.1640   -1.1560   -0.6580 H   0  0  0  0  0  0
   -1.7750   -1.1600    1.3280 O   0  0  0  0  0  0
   -2.5020   -0.5420    1.5480 H   0  0  0  0  0  0
   -0.0330   -1.4270   -0.3730 C   0  0  1  0  0  0
    0.1220   -1.3470   -1.7950 O   0  0  0  0  0  0
   -0.4320   -2.0470   -2.1850 H   0  0  0  0  0  0
   -0.0390   -2.4850   -0.0830 H   0  0  0  0  0  0
    1.1820   -0.7430    0.2840 C   0  0  2  0  0  0
    2.1090   -1.1640   -0.1230 H   0  0  0  0  0  0
    1.1960   -1.0170    1.6910 O   0  0  0  0  0  0
    0.7010   -0.2780    2.1200 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1 24  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
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
 10 11  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 18  1  0  0  0
 16 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
M  END
> <s_m_entry_id>
27

> <s_m_entry_name>
CamMedNP_druglike.27

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   194.184

> <r_qp_dipole>
     7.790

> <r_qp_SASA>
   364.865

> <r_qp_FOSA>
   189.102

> <r_qp_FISA>
   175.763

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   596.408

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    10.200

> <r_qp_dip^2/V>
   0.1017490

> <r_qp_ACxDN^.5/SA>
   0.0625100

> <r_qp_glob>
   0.9391350

> <r_qp_QPpolrz>
    13.862

> <r_qp_QPlogPC16>
     6.484

> <r_qp_QPlogPoct>
    18.159

> <r_qp_QPlogPw>
    17.839

> <r_qp_QPlogPo/w>
    -1.724

> <r_qp_QPlogS>
    -1.054

> <r_qp_CIQPlogS>
    -0.289

> <r_qp_QPlogHERG>
    -2.517

> <r_qp_QPPCaco>
   213.371

> <r_qp_QPlogBB>
    -1.127

> <r_qp_QPPMDCK>
    93.159

> <r_qp_QPlogKp>
    -4.183

> <r_qp_IP(eV)>
    10.535

> <r_qp_EA(eV)>
    -1.943

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.846

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    58.536

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.182

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
1.124691

$$$$
EDO_UY_029
                    3D
 Structure written by MMmdl.
 27 27  0  0  1  0            999 V2000
    1.2780    0.7840   -0.3140 C   0  0  1  0  0  0
    2.0990    1.3520    0.1420 H   0  0  0  0  0  0
    1.4870    0.8530   -1.7260 O   0  0  0  0  0  0
    1.2110    1.7580   -1.9780 H   0  0  0  0  0  0
   -0.0510    1.4750    0.0680 C   0  0  1  0  0  0
   -0.0630    2.7390   -0.6300 O   0  0  0  0  0  0
   -0.8940    3.7120   -0.0060 C   0  0  0  0  0  0
   -0.8180    4.6410   -0.5780 H   0  0  0  0  0  0
   -0.5560    3.9050    1.0160 H   0  0  0  0  0  0
   -1.9400    3.3930   -0.0060 H   0  0  0  0  0  0
   -0.0540    1.6410    1.1530 H   0  0  0  0  0  0
   -1.2890    0.6460   -0.3330 C   0  0  1  0  0  0
   -1.3950    0.6090   -1.7610 O   0  0  0  0  0  0
   -1.2460    1.5240   -2.0660 H   0  0  0  0  0  0
   -2.2100    1.1190    0.0230 H   0  0  0  0  0  0
   -1.1840   -0.7710    0.2360 C   0  0  1  0  0  0
   -2.3230   -1.5600   -0.1250 O   0  0  0  0  0  0
   -2.0350   -2.4880   -0.0210 H   0  0  0  0  0  0
   -1.1920   -0.7270    1.3320 H   0  0  0  0  0  0
    0.0920   -1.4690   -0.2490 C   0  0  2  0  0  0
    0.0520   -1.6430   -1.3300 H   0  0  0  0  0  0
    0.1390   -2.7600    0.3830 O   0  0  0  0  0  0
    0.5510   -2.5950    1.2570 H   0  0  0  0  0  0
    1.3460   -0.6760    0.1420 C   0  0  2  0  0  0
    2.2260   -1.1800   -0.2750 H   0  0  0  0  0  0
    1.4580   -0.7450    1.5730 O   0  0  0  0  0  0
    2.3440   -0.4120    1.8090 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  1 24  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  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
 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 19  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 24  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
M  END
> <s_m_entry_id>
28

> <s_m_entry_name>
CamMedNP_druglike.28

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   194.184

> <r_qp_dipole>
     6.960

> <r_qp_SASA>
   370.246

> <r_qp_FOSA>
   180.673

> <r_qp_FISA>
   189.572

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   605.354

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    10.200

> <r_qp_dip^2/V>
   0.0800140

> <r_qp_ACxDN^.5/SA>
   0.0616020

> <r_qp_glob>
   0.9347200

> <r_qp_QPpolrz>
    14.220

> <r_qp_QPlogPC16>
     6.629

> <r_qp_QPlogPoct>
    18.048

> <r_qp_QPlogPw>
    17.946

> <r_qp_QPlogPo/w>
    -1.802

> <r_qp_QPlogS>
    -1.066

> <r_qp_CIQPlogS>
    -0.289

> <r_qp_QPlogHERG>
    -2.588

> <r_qp_QPPCaco>
   157.828

> <r_qp_QPlogBB>
    -1.245

> <r_qp_QPPMDCK>
    67.248

> <r_qp_QPlogKp>
    -4.437

> <r_qp_IP(eV)>
    10.597

> <r_qp_EA(eV)>
    -1.789

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.860

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    55.739

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   108.533

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
13

> <r_qp_Jm>
0.610064

$$$$
SNG_UY_077
                    3D
 Structure written by MMmdl.
 24 24  0  0  1  0            999 V2000
    0.8130    0.8770   -0.0630 C   0  0  2  0  0  0
    2.0180    1.2840    0.5720 O   0  0  0  0  0  0
    2.0930    2.2320    0.3660 H   0  0  0  0  0  0
    0.9450    1.0240   -1.1420 H   0  0  0  0  0  0
   -0.2570    1.6730    0.4240 O   0  0  0  0  0  0
   -1.5180    1.3300   -0.1820 C   0  0  2  0  0  0
   -1.4310    1.4680   -1.2690 H   0  0  0  0  0  0
   -2.5870    2.2980    0.3370 C   0  0  0  0  0  0
   -2.3480    3.6050   -0.1880 O   0  0  0  0  0  0
   -3.0110    4.1950    0.2090 H   0  0  0  0  0  0
   -2.5520    2.3670    1.4300 H   0  0  0  0  0  0
   -3.5900    1.9950    0.0230 H   0  0  0  0  0  0
   -1.8760   -0.1240    0.1550 C   0  0  1  0  0  0
   -3.0860   -0.5210   -0.4880 O   0  0  0  0  0  0
   -3.1280   -1.4920   -0.3780 H   0  0  0  0  0  0
   -2.0290   -0.2380    1.2360 H   0  0  0  0  0  0
   -0.7490   -1.0540   -0.2970 C   0  0  2  0  0  0
   -0.7050   -1.1000   -1.3930 H   0  0  0  0  0  0
   -1.0460   -2.3870    0.1360 O   0  0  0  0  0  0
   -0.2220   -2.8930   -0.0090 H   0  0  0  0  0  0
    0.5850   -0.5980    0.2790 C   0  0  1  0  0  0
    1.6280   -1.4200   -0.2560 O   0  0  0  0  0  0
    2.4620   -1.0010    0.0370 H   0  0  0  0  0  0
    0.5950   -0.7500    1.3660 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 21  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
M  END
> <s_m_entry_id>
29

> <s_m_entry_name>
CamMedNP_druglike.29

> <i_qp_#stars>
5

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   180.157

> <r_qp_dipole>
     0.966

> <r_qp_SASA>
   356.348

> <r_qp_FOSA>
   125.861

> <r_qp_FISA>
   230.487

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   564.018

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    10.200

> <r_qp_dip^2/V>
   0.0016560

> <r_qp_ACxDN^.5/SA>
   0.0640050

> <r_qp_glob>
   0.9264440

> <r_qp_QPpolrz>
    12.565

> <r_qp_QPlogPC16>
     6.399

> <r_qp_QPlogPoct>
    16.577

> <r_qp_QPlogPw>
    18.191

> <r_qp_QPlogPo/w>
    -2.248

> <r_qp_QPlogS>
    -1.042

> <r_qp_CIQPlogS>
    -0.280

> <r_qp_QPlogHERG>
    -2.722

> <r_qp_QPPCaco>
    64.594

> <r_qp_QPlogBB>
    -1.588

> <r_qp_QPPMDCK>
    25.604

> <r_qp_QPlogKp>
    -5.191

> <r_qp_IP(eV)>
    11.003

> <r_qp_EA(eV)>
    -1.985

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.875

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    46.181

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   118.407

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
0.105189

$$$$
SNG_UY_078
                    3D
 Structure written by MMmdl.
 24 24  0  0  1  0            999 V2000
    0.8450    0.8660   -0.0730 C   0  0  2  0  0  0
    2.0210    1.2510    0.6290 O   0  0  0  0  0  0
    2.1260    2.1980    0.4270 H   0  0  0  0  0  0
    0.9800    1.0740   -1.1410 H   0  0  0  0  0  0
   -0.2360    1.6310    0.4410 O   0  0  0  0  0  0
   -1.4990    1.2840   -0.1550 C   0  0  2  0  0  0
   -1.4250    1.4290   -1.2410 H   0  0  0  0  0  0
   -2.5680    2.2420    0.3830 C   0  0  0  0  0  0
   -2.3460    3.5530   -0.1400 O   0  0  0  0  0  0
   -3.0050    4.1360    0.2710 H   0  0  0  0  0  0
   -2.5180    2.3060    1.4750 H   0  0  0  0  0  0
   -3.5730    1.9340    0.0810 H   0  0  0  0  0  0
   -1.8380   -0.1720    0.1800 C   0  0  1  0  0  0
   -3.0640   -0.5690   -0.4360 O   0  0  0  0  0  0
   -3.0970   -1.5420   -0.3460 H   0  0  0  0  0  0
   -1.9670   -0.2950    1.2630 H   0  0  0  0  0  0
   -0.7200   -1.0950   -0.3150 C   0  0  2  0  0  0
   -0.7350   -1.1430   -1.4100 H   0  0  0  0  0  0
   -0.9850   -2.4180    0.1700 O   0  0  0  0  0  0
   -0.5560   -2.4460    1.0540 H   0  0  0  0  0  0
    0.6420   -0.6330    0.1820 C   0  0  2  0  0  0
    1.4510   -1.2220   -0.2640 H   0  0  0  0  0  0
    0.7000   -0.9040    1.5990 O   0  0  0  0  0  0
    1.3700   -0.2720    1.9370 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 21  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
30

> <s_m_entry_name>
CamMedNP_druglike.30

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   180.157

> <r_qp_dipole>
     1.801

> <r_qp_SASA>
   353.088

> <r_qp_FOSA>
   133.322

> <r_qp_FISA>
   219.766

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   564.917

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    10.200

> <r_qp_dip^2/V>
   0.0057430

> <r_qp_ACxDN^.5/SA>
   0.0645960

> <r_qp_glob>
   0.9359910

> <r_qp_QPpolrz>
    12.601

> <r_qp_QPlogPC16>
     6.432

> <r_qp_QPlogPoct>
    16.611

> <r_qp_QPlogPw>
    18.110

> <r_qp_QPlogPo/w>
    -2.142

> <r_qp_QPlogS>
    -1.040

> <r_qp_CIQPlogS>
    -0.280

> <r_qp_QPlogHERG>
    -2.568

> <r_qp_QPPCaco>
    81.632

> <r_qp_QPlogBB>
    -1.471

> <r_qp_QPPMDCK>
    32.976

> <r_qp_QPlogKp>
    -4.994

> <r_qp_IP(eV)>
    10.931

> <r_qp_EA(eV)>
    -1.924

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.847

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    48.623

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   115.152

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
0.166828

$$$$
SNG_UY_079
                    3D
 Structure written by MMmdl.
 24 24  0  0  1  0            999 V2000
    0.8450    0.8660   -0.0730 C   0  0  2  0  0  0
    2.0210    1.2510    0.6290 O   0  0  0  0  0  0
    2.1260    2.1980    0.4270 H   0  0  0  0  0  0
    0.9800    1.0740   -1.1410 H   0  0  0  0  0  0
   -0.2360    1.6310    0.4410 O   0  0  0  0  0  0
   -1.4990    1.2840   -0.1550 C   0  0  2  0  0  0
   -1.4250    1.4290   -1.2410 H   0  0  0  0  0  0
   -2.5680    2.2420    0.3830 C   0  0  0  0  0  0
   -2.3460    3.5530   -0.1400 O   0  0  0  0  0  0
   -3.0050    4.1360    0.2710 H   0  0  0  0  0  0
   -2.5180    2.3060    1.4750 H   0  0  0  0  0  0
   -3.5730    1.9340    0.0810 H   0  0  0  0  0  0
   -1.8380   -0.1720    0.1800 C   0  0  1  0  0  0
   -3.0640   -0.5690   -0.4360 O   0  0  0  0  0  0
   -3.0970   -1.5420   -0.3460 H   0  0  0  0  0  0
   -1.9670   -0.2950    1.2630 H   0  0  0  0  0  0
   -0.7200   -1.0950   -0.3150 C   0  0  2  0  0  0
   -0.7350   -1.1430   -1.4100 H   0  0  0  0  0  0
   -0.9850   -2.4180    0.1700 O   0  0  0  0  0  0
   -0.5560   -2.4460    1.0540 H   0  0  0  0  0  0
    0.6420   -0.6330    0.1820 C   0  0  2  0  0  0
    1.4510   -1.2220   -0.2640 H   0  0  0  0  0  0
    0.7000   -0.9040    1.5990 O   0  0  0  0  0  0
    1.3700   -0.2720    1.9370 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 21  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
31

> <s_m_entry_name>
CamMedNP_druglike.31

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   180.157

> <r_qp_dipole>
     1.801

> <r_qp_SASA>
   353.088

> <r_qp_FOSA>
   133.322

> <r_qp_FISA>
   219.766

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   564.917

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    10.200

> <r_qp_dip^2/V>
   0.0057430

> <r_qp_ACxDN^.5/SA>
   0.0645960

> <r_qp_glob>
   0.9359910

> <r_qp_QPpolrz>
    12.601

> <r_qp_QPlogPC16>
     6.432

> <r_qp_QPlogPoct>
    16.611

> <r_qp_QPlogPw>
    18.110

> <r_qp_QPlogPo/w>
    -2.142

> <r_qp_QPlogS>
    -1.040

> <r_qp_CIQPlogS>
    -0.280

> <r_qp_QPlogHERG>
    -2.568

> <r_qp_QPPCaco>
    81.632

> <r_qp_QPlogBB>
    -1.471

> <r_qp_QPPMDCK>
    32.976

> <r_qp_QPlogKp>
    -4.994

> <r_qp_IP(eV)>
    10.931

> <r_qp_EA(eV)>
    -1.924

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.847

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    48.623

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   115.152

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
0.166828

$$$$
SNG_UY_080
                    3D
 Structure written by MMmdl.
 24 24  0  0  1  0            999 V2000
    0.8570    0.8850   -0.1070 C   0  0  2  0  0  0
    2.0680    1.2990    0.5160 O   0  0  0  0  0  0
    2.1180    2.2530    0.3350 H   0  0  0  0  0  0
    0.9720    1.0630   -1.1830 H   0  0  0  0  0  0
   -0.2100    1.6610    0.4100 O   0  0  0  0  0  0
   -1.4740    1.3160   -0.1860 C   0  0  2  0  0  0
   -1.3850    1.4580   -1.2710 H   0  0  0  0  0  0
   -2.5290    2.2860    0.3560 C   0  0  0  0  0  0
   -2.3610    3.5620   -0.2590 O   0  0  0  0  0  0
   -2.9640    4.1800    0.1900 H   0  0  0  0  0  0
   -2.4260    2.4190    1.4380 H   0  0  0  0  0  0
   -3.5400    1.9380    0.1220 H   0  0  0  0  0  0
   -1.8220   -0.1500    0.1230 C   0  0  2  0  0  0
   -2.7620   -0.4440   -0.3580 H   0  0  0  0  0  0
   -1.9860   -0.3840    1.5320 O   0  0  0  0  0  0
   -2.8060    0.0520    1.8230 H   0  0  0  0  0  0
   -0.6920   -1.0790   -0.3430 C   0  0  2  0  0  0
   -0.6650   -1.1340   -1.4380 H   0  0  0  0  0  0
   -0.9830   -2.3980    0.1400 O   0  0  0  0  0  0
   -1.2770   -2.2620    1.0640 H   0  0  0  0  0  0
    0.6650   -0.6070    0.1890 C   0  0  1  0  0  0
    1.7300   -1.3460   -0.4250 O   0  0  0  0  0  0
    2.5530   -0.9380   -0.0920 H   0  0  0  0  0  0
    0.7350   -0.8000    1.2670 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 13  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 17  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 21  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
M  END
> <s_m_entry_id>
32

> <s_m_entry_name>
CamMedNP_druglike.32

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   180.157

> <r_qp_dipole>
     6.479

> <r_qp_SASA>
   354.735

> <r_qp_FOSA>
   129.924

> <r_qp_FISA>
   224.810

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   565.197

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
    10.200

> <r_qp_dip^2/V>
   0.0742740

> <r_qp_ACxDN^.5/SA>
   0.0642960

> <r_qp_glob>
   0.9319540

> <r_qp_QPpolrz>
    12.613

> <r_qp_QPlogPC16>
     6.428

> <r_qp_QPlogPoct>
    17.572

> <r_qp_QPlogPw>
    18.148

> <r_qp_QPlogPo/w>
    -2.188

> <r_qp_QPlogS>
    -1.041

> <r_qp_CIQPlogS>
    -0.280

> <r_qp_QPlogHERG>
    -2.633

> <r_qp_QPPCaco>
    73.118

> <r_qp_QPlogBB>
    -1.524

> <r_qp_QPPMDCK>
    29.275

> <r_qp_QPlogKp>
    -5.087

> <r_qp_IP(eV)>
    10.754

> <r_qp_EA(eV)>
    -1.989

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.859

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    47.495

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   116.854

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
0.134296

$$$$
JDW_UD_047
                    3D
 Structure written by MMmdl.
 78 77  0  0  1  0            999 V2000
   -0.8730   -1.2080    0.8080 C   0  0  0  0  0  0
   -1.4030   -0.6630    1.5990 H   0  0  0  0  0  0
   -0.0290   -2.3250    1.4300 C   0  0  0  0  0  0
    0.4860   -2.8710    0.6310 H   0  0  0  0  0  0
   -0.7080   -3.0370    1.9150 H   0  0  0  0  0  0
   -0.0560   -0.2290   -0.0380 C   0  0  0  0  0  0
   -0.9590    0.7980   -0.7270 C   0  0  0  0  0  0
   -1.6800    0.2790   -1.3700 H   0  0  0  0  0  0
   -1.5340    1.3410    0.0320 H   0  0  0  0  0  0
   -0.1380    1.7820   -1.5690 C   0  0  0  0  0  0
    0.5510    2.3190   -0.9060 H   0  0  0  0  0  0
    0.4670    1.2160   -2.2870 H   0  0  0  0  0  0
    0.6680    0.2990    0.5930 H   0  0  0  0  0  0
    0.5140   -0.7830   -0.7940 H   0  0  0  0  0  0
   -1.6420   -1.6720    0.1770 H   0  0  0  0  0  0
    1.6770   -2.9420    3.2350 C   0  0  0  0  0  0
    0.9240   -3.5600    3.7390 H   0  0  0  0  0  0
    0.9840   -1.8160    2.4600 C   0  0  0  0  0  0
    1.7450   -1.1990    1.9700 H   0  0  0  0  0  0
    0.4680   -1.1720    3.1820 H   0  0  0  0  0  0
    2.5670   -3.8240    2.3570 C   0  0  0  0  0  0
    3.3250   -4.8580    3.1950 C   0  0  0  0  0  0
    3.9400   -4.3430    3.9440 H   0  0  0  0  0  0
    2.6070   -5.4810    3.7430 H   0  0  0  0  0  0
    4.2130   -5.7400    2.3160 C   0  0  0  0  0  0
    3.5990   -6.2680    1.5760 H   0  0  0  0  0  0
    4.9170   -5.1130    1.7550 H   0  0  0  0  0  0
    1.9580   -4.3470    1.6100 H   0  0  0  0  0  0
    3.2830   -3.1970    1.8130 H   0  0  0  0  0  0
    2.2890   -2.4860    4.0230 H   0  0  0  0  0  0
    6.2860   -6.8200    3.2340 C   0  0  0  0  0  0
    6.8960   -6.0890    2.7080 H   0  0  0  0  0  0
    4.9490   -6.7620    3.1360 C   0  0  0  0  0  0
    4.3380   -7.4930    3.6620 H   0  0  0  0  0  0
    7.0220   -7.8430    4.0530 C   0  0  0  0  0  0
    6.3130   -8.4620    4.6130 H   0  0  0  0  0  0
    7.6390   -7.3160    4.7900 H   0  0  0  0  0  0
    7.9080   -8.7240    3.1680 C   0  0  0  0  0  0
    7.2880   -9.2780    2.4520 H   0  0  0  0  0  0
    8.5760   -8.0870    2.5740 H   0  0  0  0  0  0
    8.7730   -9.7080    3.9640 C   0  0  0  0  0  0
    9.3970   -9.1470    4.6680 H   0  0  0  0  0  0
    9.4540  -10.2070    3.2630 H   0  0  0  0  0  0
    8.8170  -11.8820    5.3130 C   0  0  0  0  0  0
    9.4000  -12.3670    4.5210 H   0  0  0  0  0  0
    7.9560  -10.7680    4.7080 C   0  0  0  0  0  0
    7.3660  -10.3000    5.5040 H   0  0  0  0  0  0
    7.2440  -11.2270    4.0110 H   0  0  0  0  0  0
    9.7540  -11.3930    6.4190 C   0  0  0  0  0  0
   10.5040  -12.5490    7.0630 C   0  0  0  0  0  0
   11.1700  -12.1780    7.8480 H   0  0  0  0  0  0
    9.8090  -13.2630    7.5170 H   0  0  0  0  0  0
   11.1110  -13.0820    6.3250 H   0  0  0  0  0  0
   10.4850  -10.6850    6.0130 H   0  0  0  0  0  0
    9.1790  -10.8640    7.1880 H   0  0  0  0  0  0
    8.1460  -12.6470    5.7240 H   0  0  0  0  0  0
   -0.1980    3.7910   -3.1670 C   0  0  2  0  0  0
    0.6300    3.1260   -4.1160 O   0  0  0  0  0  0
    1.3540    2.6900   -3.6320 H   0  0  0  0  0  0
   -1.0220    2.7950   -2.3110 C   0  0  2  0  0  0
   -1.7150    2.2440   -2.9600 H   0  0  0  0  0  0
   -1.7990    3.5140   -1.3470 O   0  0  0  0  0  0
   -2.1160    4.3360   -1.8000 H   0  0  0  0  0  0
   -1.1370    4.7520   -3.9200 C   0  0  2  0  0  0
   -0.4390    5.8230   -4.7800 C   0  0  1  0  0  0
   -1.4940    6.7810   -5.2090 N   0  0  0  0  0  0
   -1.9860    6.3860   -6.0130 H   0  0  0  0  0  0
   -0.9940    7.6000   -5.5780 H   0  0  0  0  0  0
    0.0040    5.3730   -5.6760 H   0  0  0  0  0  0
    0.6510    6.6140   -4.0390 C   0  0  0  0  0  0
    1.1380    7.6500   -4.8970 O   0  0  0  0  0  0
    1.8200    8.1320   -4.3970 H   0  0  0  0  0  0
    1.4980    5.9710   -3.7830 H   0  0  0  0  0  0
    0.2650    7.0780   -3.1240 H   0  0  0  0  0  0
   -1.7900    4.1640   -4.5790 H   0  0  0  0  0  0
   -2.0020    5.4220   -2.9790 O   0  0  0  0  0  0
   -2.2970    6.2130   -3.4940 H   0  0  0  0  0  0
    0.4380    4.3710   -2.4870 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  1 15  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 18  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  6 14  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 60  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 21  1  0  0  0
 16 30  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
 21 29  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 33  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 31 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 46  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 49  1  0  0  0
 44 56  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 49 55  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 57 58  1  0  0  0
 57 60  1  0  0  0
 57 64  1  0  0  0
 57 78  1  0  0  0
 58 59  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 62 63  1  0  0  0
 64 65  1  0  0  0
 64 75  1  0  0  0
 64 76  1  0  0  0
 65 66  1  0  0  0
 65 69  1  0  0  0
 65 70  1  0  0  0
 66 67  1  0  0  0
 66 68  1  0  0  0
 70 71  1  0  0  0
 70 73  1  0  0  0
 70 74  1  0  0  0
 71 72  1  0  0  0
 76 77  1  0  0  0
M  END
> <s_m_entry_id>
33

> <s_m_entry_name>
CamMedNP_druglike.33

> <i_qp_#stars>
3

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
26

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   415.655

> <r_qp_dipole>
     4.014

> <r_qp_SASA>
   931.290

> <r_qp_FOSA>
   732.610

> <r_qp_FISA>
   185.125

> <r_qp_PISA>
    13.555

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1632.816

> <r_qp_donorHB>
     6.000

> <r_qp_accptHB>
     7.800

> <r_qp_dip^2/V>
   0.0098690

> <r_qp_ACxDN^.5/SA>
   0.0205160

> <r_qp_glob>
   0.7200650

> <r_qp_QPpolrz>
    42.626

> <r_qp_QPlogPC16>
    16.864

> <r_qp_QPlogPoct>
    25.952

> <r_qp_QPlogPw>
    14.047

> <r_qp_QPlogPo/w>
     3.467

> <r_qp_QPlogS>
    -3.970

> <r_qp_CIQPlogS>
    -3.125

> <r_qp_QPlogHERG>
    -6.852

> <r_qp_QPPCaco>
    43.377

> <r_qp_QPlogBB>
    -2.985

> <r_qp_QPPMDCK>
    18.419

> <r_qp_QPlogKp>
    -4.450

> <r_qp_IP(eV)>
     9.797

> <r_qp_EA(eV)>
    -1.060

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
    -0.052

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    63.592

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.365

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
0

> <i_qp_#in34>
0

> <i_qp_#in56>
0

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.001581

$$$$
TAL_UDS_021
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.3730    0.6080   -0.2140 C   0  0  2  0  0  0
    2.5580    1.1730    0.3480 O   0  0  0  0  0  0
    2.5900    2.1110    0.0880 H   0  0  0  0  0  0
    1.4900    0.6410   -1.3040 H   0  0  0  0  0  0
    0.1450    1.4070    0.2160 C   0  0  0  0  0  0
    0.2040    2.4320   -0.1720 H   0  0  0  0  0  0
    0.1350    1.5280    1.3070 H   0  0  0  0  0  0
   -1.1450    0.7400   -0.2540 C   0  0  2  0  0  0
   -1.2170    0.7900   -1.3470 H   0  0  0  0  0  0
   -2.2630    1.4590    0.2640 O   0  0  0  0  0  0
   -3.0380    0.8890    0.0860 H   0  0  0  0  0  0
   -1.2280   -0.7160    0.2130 C   0  0  1  0  0  0
   -2.4120   -1.3060   -0.3380 O   0  0  0  0  0  0
   -2.3160   -2.2660   -0.1720 H   0  0  0  0  0  0
   -1.3460   -0.7660    1.3020 H   0  0  0  0  0  0
   -0.0020   -1.5090   -0.2370 C   0  0  2  0  0  0
    0.0090   -1.6180   -1.3290 H   0  0  0  0  0  0
   -0.0970   -2.8380    0.2890 O   0  0  0  0  0  0
    0.7890   -3.2280    0.1490 H   0  0  0  0  0  0
    1.2820   -0.8470    0.2570 C   0  0  1  0  0  0
    2.4000   -1.5870   -0.2480 O   0  0  0  0  0  0
    3.1790   -1.0270   -0.0550 H   0  0  0  0  0  0
    1.3520   -0.9090    1.3500 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
 10 11  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 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
M  END
> <s_m_entry_id>
34

> <s_m_entry_name>
CamMedNP_druglike.34

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.158

> <r_qp_dipole>
     2.526

> <r_qp_SASA>
   341.082

> <r_qp_FOSA>
   122.114

> <r_qp_FISA>
   218.969

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   536.035

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     8.500

> <r_qp_dip^2/V>
   0.0119020

> <r_qp_ACxDN^.5/SA>
   0.0557240

> <r_qp_glob>
   0.9356230

> <r_qp_QPpolrz>
    12.088

> <r_qp_QPlogPC16>
     6.114

> <r_qp_QPlogPoct>
    15.624

> <r_qp_QPlogPw>
    16.622

> <r_qp_QPlogPo/w>
    -1.890

> <r_qp_QPlogS>
    -0.978

> <r_qp_CIQPlogS>
    -0.399

> <r_qp_QPlogHERG>
    -2.574

> <r_qp_QPPCaco>
    83.065

> <r_qp_QPlogBB>
    -1.405

> <r_qp_QPPMDCK>
    33.602

> <r_qp_QPlogKp>
    -5.075

> <r_qp_IP(eV)>
    11.122

> <r_qp_EA(eV)>
    -2.249

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.819

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    50.231

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   108.361

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
0.145179

$$$$
UB_MBA_65
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.9140   -4.5070    1.9910 C   0  0  2  0  0  0
    1.8750   -4.3360    3.4180 O   0  0  0  0  0  0
    2.7640   -4.5420    3.7620 H   0  0  0  0  0  0
    2.8000   -3.9940    1.5980 H   0  0  0  0  0  0
    0.6510   -3.8380    1.4140 C   0  0  1  0  0  0
    0.6910   -3.7810   -0.0080 O   0  0  0  0  0  0
    1.3390   -3.1020   -0.2620 H   0  0  0  0  0  0
    0.5910   -2.8090    1.7920 H   0  0  0  0  0  0
   -0.6070   -4.5900    1.8840 C   0  0  2  0  0  0
   -1.4980   -4.1500    1.4210 H   0  0  0  0  0  0
   -0.7550   -4.4640    3.3030 O   0  0  0  0  0  0
    0.1510   -4.3970    3.6880 H   0  0  0  0  0  0
   -0.5510   -6.0730    1.5160 C   0  0  0  0  0  0
   -0.5990   -6.1950    0.4260 H   0  0  0  0  0  0
   -1.4280   -6.5950    1.9180 H   0  0  0  0  0  0
    0.7070   -6.7520    2.0620 C   0  0  1  0  0  0
    0.7760   -8.0790    1.5330 O   0  0  0  0  0  0
    1.1900   -7.9650    0.6510 H   0  0  0  0  0  0
    0.6390   -6.8310    3.1530 H   0  0  0  0  0  0
    1.9950   -6.0100    1.6680 C   0  0  1  0  0  0
    2.2260   -6.2640    0.2760 O   0  0  0  0  0  0
    2.9930   -5.7380   -0.0070 H   0  0  0  0  0  0
    2.8340   -6.4660    2.2080 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 20  1  0  0  0
  2  3  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
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 13  1  0  0  0
 11 12  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 19  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
M  END
> <s_m_entry_id>
35

> <s_m_entry_name>
CamMedNP_druglike.35

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.158

> <r_qp_dipole>
     7.812

> <r_qp_SASA>
   329.713

> <r_qp_FOSA>
   141.515

> <r_qp_FISA>
   188.199

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   521.166

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     8.500

> <r_qp_dip^2/V>
   0.1171020

> <r_qp_ACxDN^.5/SA>
   0.0576460

> <r_qp_glob>
   0.9499030

> <r_qp_QPpolrz>
    11.493

> <r_qp_QPlogPC16>
     5.895

> <r_qp_QPlogPoct>
    16.730

> <r_qp_QPlogPw>
    16.385

> <r_qp_QPlogPo/w>
    -1.689

> <r_qp_QPlogS>
    -0.955

> <r_qp_CIQPlogS>
    -0.399

> <r_qp_QPlogHERG>
    -2.343

> <r_qp_QPPCaco>
   162.634

> <r_qp_QPlogBB>
    -1.128

> <r_qp_QPPMDCK>
    69.465

> <r_qp_QPlogKp>
    -4.508

> <r_qp_IP(eV)>
    10.704

> <r_qp_EA(eV)>
    -1.913

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.778

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    56.632

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.541

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
0.565422

$$$$
OTH_UD_XX06_1
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    1.1640    0.8280   -0.1040 C   0  0  0  0  0  0
    1.9960    1.4800   -0.3310 H   0  0  0  0  0  0
   -0.1360    1.2470   -0.6550 C   0  0  0  0  0  0
   -0.2200    2.2720   -1.3210 O   0  0  0  0  0  0
   -1.2250    0.4540   -0.3970 O   0  0  0  0  0  0
   -1.0870   -0.7210    0.3750 C   0  0  0  0  0  0
   -2.3040   -1.4770    0.5880 C   0  0  0  0  0  0
   -2.1980   -2.3800    1.1860 H   0  0  0  0  0  0
   -3.5100   -1.1460    0.1010 C   0  0  0  0  0  0
   -3.6370   -0.2660   -0.5240 H   0  0  0  0  0  0
   -4.7220   -1.9370    0.3400 C   0  0  0  0  0  0
    0.0990   -1.0920    0.8720 C   0  0  0  0  0  0
    0.2180   -1.9910    1.4680 H   0  0  0  0  0  0
    1.2680   -0.2900    0.6240 C   0  0  0  0  0  0
    2.4000   -0.8070    1.2020 O   0  0  0  0  0  0
    3.6180   -0.0930    1.0220 C   0  0  0  0  0  0
    4.4090   -0.6410    1.5430 H   0  0  0  0  0  0
    3.5540    0.9070    1.4620 H   0  0  0  0  0  0
    3.8870   -0.0380   -0.0370 H   0  0  0  0  0  0
   -5.6600   -2.0750   -0.6890 C   0  0  0  0  0  0
   -5.4840   -1.6240   -1.6630 H   0  0  0  0  0  0
   -6.8340   -2.8000   -0.4790 C   0  0  0  0  0  0
   -7.5600   -2.9010   -1.2830 H   0  0  0  0  0  0
   -7.0870   -3.3910    0.7620 C   0  0  0  0  0  0
   -8.0220   -3.9290    0.8890 H   0  0  0  0  0  0
   -6.1660   -3.2540    1.7990 C   0  0  0  0  0  0
   -6.2880   -3.7670    3.0620 O   0  0  0  0  0  0
   -7.3260   -4.7320    3.2930 C   0  0  2  0  0  0
   -7.2800   -5.5030    2.5110 H   0  0  0  0  0  0
   -4.9960   -2.5160    1.5860 C   0  0  0  0  0  0
   -4.3030   -2.3920    2.4150 H   0  0  0  0  0  0
   -8.6140   -4.1160    3.3230 O   0  0  0  0  0  0
   -9.6720   -5.0650    3.5270 C   0  0  2  0  0  0
   -9.6030   -5.8480    2.7590 H   0  0  0  0  0  0
  -11.0030   -4.3310    3.3380 C   0  0  0  0  0  0
  -11.1670   -3.9950    1.9600 O   0  0  0  0  0  0
  -11.9560   -3.4300    1.8940 H   0  0  0  0  0  0
  -11.0210   -3.4010    3.9160 H   0  0  0  0  0  0
  -11.8530   -4.9560    3.6260 H   0  0  0  0  0  0
   -9.5300   -5.6610    4.9310 C   0  0  1  0  0  0
  -10.5140   -6.6640    5.1960 O   0  0  0  0  0  0
  -11.3370   -6.2190    5.4640 H   0  0  0  0  0  0
   -9.6310   -4.8830    5.6980 H   0  0  0  0  0  0
   -8.1510   -6.3210    5.0740 C   0  0  2  0  0  0
   -8.1020   -7.2460    4.4860 H   0  0  0  0  0  0
   -7.9920   -6.7170    6.4440 O   0  0  0  0  0  0
   -8.7730   -7.2680    6.6440 H   0  0  0  0  0  0
   -7.0220   -5.3740    4.6600 C   0  0  1  0  0  0
   -5.7860   -6.1020    4.5830 O   0  0  0  0  0  0
   -5.1000   -5.4560    4.3340 H   0  0  0  0  0  0
   -6.8860   -4.6020    5.4280 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 14  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 12  2  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 20  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 14  1  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
 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
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 30  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 28 48  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 40  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 48  1  0  0  0
 46 47  1  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
36

> <s_m_entry_name>
CamMedNP_druglike.36

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.388

> <r_qp_dipole>
     5.839

> <r_qp_SASA>
   697.866

> <r_qp_FOSA>
   235.610

> <r_qp_FISA>
   240.605

> <r_qp_PISA>
   221.650

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1227.184

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
    12.500

> <r_qp_dip^2/V>
   0.0277780

> <r_qp_ACxDN^.5/SA>
   0.0358240

> <r_qp_glob>
   0.7943270

> <r_qp_QPpolrz>
    38.012

> <r_qp_QPlogPC16>
    13.829

> <r_qp_QPlogPoct>
    25.610

> <r_qp_QPlogPw>
    20.287

> <r_qp_QPlogPo/w>
     0.198

> <r_qp_QPlogS>
    -3.080

> <r_qp_CIQPlogS>
    -3.346

> <r_qp_QPlogHERG>
    -5.917

> <r_qp_QPPCaco>
    51.789

> <r_qp_QPlogBB>
    -2.642

> <r_qp_QPPMDCK>
    20.165

> <r_qp_QPlogKp>
    -4.117

> <r_qp_IP(eV)>
     9.051

> <r_qp_EA(eV)>
     1.061

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.816

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    58.784

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   149.377

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.025794

$$$$
OTH_UD_XX10
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    1.0240    1.2220    1.5150 C   0  0  0  0  0  0
    1.7380    1.9910    1.7710 H   0  0  0  0  0  0
   -0.1010    1.6600    0.6700 C   0  0  0  0  0  0
   -0.1810    2.8280    0.3090 O   0  0  0  0  0  0
   -1.0350    0.7200    0.3140 O   0  0  0  0  0  0
   -0.9120   -0.6180    0.7550 C   0  0  0  0  0  0
   -1.9610   -1.5210    0.3220 C   0  0  0  0  0  0
   -1.8750   -2.5450    0.6790 H   0  0  0  0  0  0
   -3.0020   -1.1760   -0.4510 C   0  0  0  0  0  0
   -3.1190   -0.1500   -0.7950 H   0  0  0  0  0  0
   -4.0600   -2.1060   -0.8650 C   0  0  0  0  0  0
    0.1140   -1.0030    1.5240 C   0  0  0  0  0  0
    0.2200   -2.0260    1.8710 H   0  0  0  0  0  0
    1.1190   -0.0510    1.9180 C   0  0  0  0  0  0
    2.1000   -0.6060    2.7020 O   0  0  0  0  0  0
    3.1480    0.2460    3.1500 C   0  0  0  0  0  0
    3.8350   -0.3540    3.7540 H   0  0  0  0  0  0
    2.7560    1.0500    3.7820 H   0  0  0  0  0  0
    3.7110    0.6530    2.3030 H   0  0  0  0  0  0
   -3.7960   -3.4250   -1.2450 C   0  0  0  0  0  0
   -2.7810   -3.8160   -1.2370 H   0  0  0  0  0  0
   -4.8350   -4.2650   -1.6620 C   0  0  0  0  0  0
   -4.6110   -5.2880   -1.9530 H   0  0  0  0  0  0
   -6.1530   -3.8040   -1.7100 C   0  0  0  0  0  0
   -7.0590   -4.7210   -2.1590 O   0  0  0  0  0  0
   -8.4520   -4.5260   -1.8750 C   0  0  1  0  0  0
   -8.6050   -3.7830   -1.0850 H   0  0  0  0  0  0
   -6.4180   -2.4800   -1.3620 C   0  0  0  0  0  0
   -7.4140   -2.0530   -1.4240 H   0  0  0  0  0  0
   -5.3780   -1.6380   -0.9440 C   0  0  0  0  0  0
   -5.6120   -0.6080   -0.6810 H   0  0  0  0  0  0
   -9.1570   -4.1210   -3.1850 C   0  0  2  0  0  0
   -8.9060   -4.8220   -3.9910 H   0  0  0  0  0  0
   -8.7140   -2.8240   -3.6100 O   0  0  0  0  0  0
   -7.7930   -2.9280   -3.9120 H   0  0  0  0  0  0
  -10.6740   -4.0960   -2.9870 C   0  0  1  0  0  0
  -11.3370   -3.9490   -4.2510 O   0  0  0  0  0  0
  -12.2900   -4.0010   -4.0470 H   0  0  0  0  0  0
  -10.9620   -3.2190   -2.3920 H   0  0  0  0  0  0
  -11.1850   -5.3850   -2.3340 C   0  0  2  0  0  0
  -11.0900   -6.2080   -3.0550 H   0  0  0  0  0  0
  -12.5780   -5.2030   -2.0660 O   0  0  0  0  0  0
  -12.9930   -6.0810   -1.9990 H   0  0  0  0  0  0
  -10.3830   -5.6810   -1.0630 C   0  0  1  0  0  0
  -10.8010   -7.0110   -0.4220 C   0  0  0  0  0  0
  -10.2170   -7.1240    0.8750 O   0  0  0  0  0  0
  -10.4150   -8.0180    1.2030 H   0  0  0  0  0  0
  -10.4530   -7.8580   -1.0220 H   0  0  0  0  0  0
  -11.8850   -7.0740   -0.2960 H   0  0  0  0  0  0
  -10.5180   -4.8850   -0.3190 H   0  0  0  0  0  0
   -8.9900   -5.7710   -1.4050 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 14  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 12  2  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 20  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 14  1  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
 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
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 26 51  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 36 40  1  0  0  0
 37 38  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 44  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 50  1  0  0  0
 44 51  1  0  0  0
 45 46  1  0  0  0
 45 48  1  0  0  0
 45 49  1  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
37

> <s_m_entry_name>
CamMedNP_druglike.37

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.388

> <r_qp_dipole>
     8.812

> <r_qp_SASA>
   694.666

> <r_qp_FOSA>
   229.645

> <r_qp_FISA>
   238.389

> <r_qp_PISA>
   226.632

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1219.751

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
    12.500

> <r_qp_dip^2/V>
   0.0636670

> <r_qp_ACxDN^.5/SA>
   0.0359880

> <r_qp_glob>
   0.7947600

> <r_qp_QPpolrz>
    37.762

> <r_qp_QPlogPC16>
    13.776

> <r_qp_QPlogPoct>
    26.011

> <r_qp_QPlogPw>
    20.298

> <r_qp_QPlogPo/w>
     0.178

> <r_qp_QPlogS>
    -3.036

> <r_qp_CIQPlogS>
    -3.346

> <r_qp_QPlogHERG>
    -5.934

> <r_qp_QPPCaco>
    54.357

> <r_qp_QPlogBB>
    -2.616

> <r_qp_QPPMDCK>
    21.248

> <r_qp_QPlogKp>
    -4.059

> <r_qp_IP(eV)>
     8.969

> <r_qp_EA(eV)>
     1.059

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.830

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    59.043

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   148.707

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.032663

$$$$
JW_UY_017
                    3D
 Structure written by MMmdl.
 66 70  0  0  1  0            999 V2000
    1.9270    0.2160   -0.4940 C   0  0  0  0  0  0
    1.0610    1.3170   -0.5550 C   0  0  0  0  0  0
   -0.2650    1.1680   -0.1310 C   0  0  0  0  0  0
   -1.1930    2.1780   -0.1000 O   0  0  0  0  0  0
   -0.7340   -0.0760    0.2920 C   0  0  0  0  0  0
   -1.7720   -0.1820    0.5940 H   0  0  0  0  0  0
    2.4200   -2.2370    0.2190 C   0  0  1  0  0  0
    1.7520   -3.5330   -0.1370 N   0  0  0  0  0  0
    0.2880   -3.5730   -0.1220 C   0  0  0  0  0  0
   -0.0330   -4.5720    0.1950 H   0  0  0  0  0  0
   -0.1170   -3.4200   -1.1320 H   0  0  0  0  0  0
   -0.3480   -2.5230    0.7910 C   0  0  0  0  0  0
   -1.4390   -2.5920    0.7080 H   0  0  0  0  0  0
   -0.0840   -2.6880    1.8420 H   0  0  0  0  0  0
   -0.7580    3.3590    0.6090 C   0  0  2  0  0  0
   -0.2070    3.9940   -0.0960 H   0  0  0  0  0  0
    0.1340   -1.1680    0.3470 C   0  0  0  0  0  0
    1.4920   -1.0300   -0.0160 C   0  0  0  0  0  0
    2.9480    0.3320   -0.8290 H   0  0  0  0  0  0
    1.4340    2.5340   -1.0650 O   0  0  0  0  0  0
    2.7990    2.8940   -0.8750 C   0  0  0  0  0  0
    2.8820    3.9740   -1.0240 H   0  0  0  0  0  0
    3.4320    2.4050   -1.6220 H   0  0  0  0  0  0
    3.1440    2.6690    0.1400 H   0  0  0  0  0  0
    2.8100   -2.2950    1.7310 C   0  0  0  0  0  0
    4.3150   -2.1510    2.0260 C   0  0  2  0  0  0
    4.5230   -1.7400    3.3840 O   0  0  0  0  0  0
    4.3440   -2.7910    4.3250 C   0  0  0  0  0  0
    4.5900   -2.4040    5.3180 H   0  0  0  0  0  0
    5.0140   -3.6270    4.1030 H   0  0  0  0  0  0
    3.3050   -3.1310    4.3390 H   0  0  0  0  0  0
    4.9470   -1.0840    1.1310 C   0  0  0  0  0  0
    4.8890   -1.4810   -0.3410 C   0  0  0  0  0  0
    4.9420   -0.5870   -0.9710 H   0  0  0  0  0  0
    3.6650   -2.2840   -0.6440 C   0  0  0  0  0  0
    3.5980   -3.2720   -1.5410 C   0  0  0  0  0  0
    4.3810   -3.5460   -2.2320 H   0  0  0  0  0  0
    2.3170   -4.0100   -1.4110 C   0  0  0  0  0  0
    1.6900   -3.7830   -2.2810 H   0  0  0  0  0  0
    2.4860   -5.0900   -1.3620 H   0  0  0  0  0  0
    5.7790   -2.0780   -0.5760 H   0  0  0  0  0  0
    5.9880   -0.9050    1.4280 H   0  0  0  0  0  0
    4.4350   -0.1250    1.2880 H   0  0  0  0  0  0
    4.8300   -3.1060    1.8570 H   0  0  0  0  0  0
    2.4730   -3.2420    2.1770 H   0  0  0  0  0  0
    2.2680   -1.5300    2.3050 H   0  0  0  0  0  0
    0.0360    3.0690    1.7630 O   0  0  0  0  0  0
    0.5110    4.2560    2.4120 C   0  0  2  0  0  0
    1.0430    4.8800    1.6820 H   0  0  0  0  0  0
    1.5100    3.8310    3.4950 C   0  0  0  0  0  0
    2.7080    3.3530    2.8840 O   0  0  0  0  0  0
    1.0990    3.0210    4.1070 H   0  0  0  0  0  0
    1.7850    4.6710    4.1390 H   0  0  0  0  0  0
   -0.6960    4.9980    2.9950 C   0  0  1  0  0  0
   -0.3280    6.2350    3.6100 O   0  0  0  0  0  0
    0.0370    6.0400    4.4910 H   0  0  0  0  0  0
   -1.1980    4.3870    3.7560 H   0  0  0  0  0  0
   -1.7020    5.3210    1.8810 C   0  0  2  0  0  0
   -1.3180    6.1190    1.2330 H   0  0  0  0  0  0
   -2.8860    5.8480    2.4960 O   0  0  0  0  0  0
   -2.5760    6.5860    3.0550 H   0  0  0  0  0  0
   -2.0430    4.0850    1.0440 C   0  0  1  0  0  0
   -2.7920    4.4740   -0.1190 O   0  0  0  0  0  0
   -2.9190    3.6600   -0.6430 H   0  0  0  0  0  0
   -2.6880    3.4130    1.6220 H   0  0  0  0  0  0
    3.2740    3.0100    3.5970 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  7 25  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 38  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 14  1  0  0  0
 12 17  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 62  1  0  0  0
 17 18  2  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 45  1  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 26 44  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 42  1  0  0  0
 32 43  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 41  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 54  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 51 66  1  0  0  0
 54 55  1  0  0  0
 54 57  1  0  0  0
 54 58  1  0  0  0
 55 56  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 62  1  0  0  0
 60 61  1  0  0  0
 62 63  1  0  0  0
 62 65  1  0  0  0
 63 64  1  0  0  0
M  END
> <s_m_entry_id>
38

> <s_m_entry_name>
CamMedNP_druglike.38

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   463.527

> <r_qp_dipole>
     7.270

> <r_qp_SASA>
   705.107

> <r_qp_FOSA>
   466.214

> <r_qp_FISA>
   161.585

> <r_qp_PISA>
    77.307

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1348.598

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
    12.700

> <r_qp_dip^2/V>
   0.0391860

> <r_qp_ACxDN^.5/SA>
   0.0360230

> <r_qp_glob>
   0.8372050

> <r_qp_QPpolrz>
    42.776

> <r_qp_QPlogPC16>
    13.299

> <r_qp_QPlogPoct>
    27.209

> <r_qp_QPlogPw>
    19.423

> <r_qp_QPlogPo/w>
     0.752

> <r_qp_QPlogS>
    -2.239

> <r_qp_CIQPlogS>
    -3.035

> <r_qp_QPlogHERG>
    -5.261

> <r_qp_QPPCaco>
    72.525

> <r_qp_QPlogBB>
    -1.117

> <r_qp_QPPMDCK>
    32.104

> <r_qp_QPlogKp>
    -5.424

> <r_qp_IP(eV)>
     8.912

> <r_qp_EA(eV)>
    -0.144

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
    -0.423

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    64.648

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   120.779

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.010078

$$$$
BNG_UY_131
                    3D
 Structure written by MMmdl.
 46 47  0  0  1  0            999 V2000
    1.1810    0.6710   -0.7600 C   0  0  0  0  0  0
    2.3050    1.4500   -0.8330 O   0  0  0  0  0  0
    3.5260    0.8260   -1.2620 C   0  0  2  0  0  0
    3.3370    0.2920   -2.2040 H   0  0  0  0  0  0
    0.0000    1.3800   -0.5350 C   0  0  0  0  0  0
    0.0310    2.4620   -0.4320 H   0  0  0  0  0  0
   -1.2220    0.7160   -0.4230 C   0  0  0  0  0  0
   -2.3060    1.5240   -0.2050 O   0  0  0  0  0  0
   -3.1820    1.0630    0.8220 C   0  0  0  0  0  0
   -3.6520    1.9420    1.2740 H   0  0  0  0  0  0
   -2.6540    0.5230    1.6170 H   0  0  0  0  0  0
   -3.9790    0.4480    0.3950 H   0  0  0  0  0  0
   -1.2680   -0.6720   -0.5950 C   0  0  0  0  0  0
   -2.4660   -1.3420   -0.5390 O   0  0  0  0  0  0
   -3.0510   -1.4070   -1.8410 C   0  0  0  0  0  0
   -3.9980   -1.9490   -1.7560 H   0  0  0  0  0  0
   -2.4090   -1.9540   -2.5400 H   0  0  0  0  0  0
   -3.2690   -0.4060   -2.2290 H   0  0  0  0  0  0
   -0.0840   -1.4050   -0.7820 C   0  0  0  0  0  0
   -0.2260   -2.7670   -0.8850 O   0  0  0  0  0  0
    0.9620   -3.5500   -0.8580 C   0  0  0  0  0  0
    0.6670   -4.6030   -0.8430 H   0  0  0  0  0  0
    1.5470   -3.3560    0.0480 H   0  0  0  0  0  0
    1.5600   -3.3860   -1.7600 H   0  0  0  0  0  0
    1.1360   -0.7230   -0.8690 C   0  0  0  0  0  0
    2.0520   -1.2820   -1.0170 H   0  0  0  0  0  0
    4.0380   -0.0610   -0.2680 O   0  0  0  0  0  0
    5.2280   -0.7360   -0.7000 C   0  0  2  0  0  0
    5.0260   -1.2440   -1.6530 H   0  0  0  0  0  0
    5.5660   -1.8040    0.3440 C   0  0  0  0  0  0
    4.5830   -2.8410    0.2960 O   0  0  0  0  0  0
    4.7770   -3.4490    1.0300 H   0  0  0  0  0  0
    5.5570   -1.3810    1.3540 H   0  0  0  0  0  0
    6.5380   -2.2650    0.1490 H   0  0  0  0  0  0
    6.3440    0.3010   -0.8580 C   0  0  1  0  0  0
    7.5520   -0.2810   -1.3520 O   0  0  0  0  0  0
    8.0210   -0.6920   -0.6040 H   0  0  0  0  0  0
    6.5720    0.7790    0.1040 H   0  0  0  0  0  0
    5.9130    1.3840   -1.8580 C   0  0  2  0  0  0
    5.9090    0.9850   -2.8800 H   0  0  0  0  0  0
    6.9080    2.4190   -1.8450 O   0  0  0  0  0  0
    7.7550    1.9660   -2.0230 H   0  0  0  0  0  0
    4.5360    1.9610   -1.5160 C   0  0  1  0  0  0
    4.0700    2.7800   -2.5990 O   0  0  0  0  0  0
    3.2060    3.1390   -2.3240 H   0  0  0  0  0  0
    4.6160    2.6130   -0.6370 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  2  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 43  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 13  2  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  1  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
 19 25  2  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
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 35  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
39

> <s_m_entry_name>
CamMedNP_druglike.39

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   346.333

> <r_qp_dipole>
     6.568

> <r_qp_SASA>
   563.534

> <r_qp_FOSA>
   349.581

> <r_qp_FISA>
   156.149

> <r_qp_PISA>
    57.804

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1017.626

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
    11.500

> <r_qp_dip^2/V>
   0.0423940

> <r_qp_ACxDN^.5/SA>
   0.0408140

> <r_qp_glob>
   0.8682340

> <r_qp_QPpolrz>
    28.702

> <r_qp_QPlogPC16>
    10.150

> <r_qp_QPlogPoct>
    21.574

> <r_qp_QPlogPw>
    17.510

> <r_qp_QPlogPo/w>
    -0.069

> <r_qp_QPlogS>
    -1.720

> <r_qp_CIQPlogS>
    -2.295

> <r_qp_QPlogHERG>
    -3.940

> <r_qp_QPPCaco>
   327.445

> <r_qp_QPlogBB>
    -1.420

> <r_qp_QPPMDCK>
   148.003

> <r_qp_QPlogKp>
    -3.234

> <r_qp_IP(eV)>
     8.933

> <r_qp_EA(eV)>
    -0.164

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.897

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    71.561

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   124.827

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
3.852711

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 61 63  0  0  1  0            999 V2000
    2.7160   -0.5740    2.6530 C   0  0  0  0  0  0
    2.7640   -1.3180    3.8540 C   0  0  0  0  0  0
    2.1680   -2.6010    3.8580 C   0  0  0  0  0  0
    2.2260   -3.3510    5.0080 O   0  0  0  0  0  0
    0.9460   -3.4280    5.6360 C   0  0  0  0  0  0
    1.1020   -3.7500    6.6700 H   0  0  0  0  0  0
    0.3120   -4.1740    5.1460 H   0  0  0  0  0  0
    0.4420   -2.4550    5.6590 H   0  0  0  0  0  0
    1.5940   -3.1400    2.6990 C   0  0  0  0  0  0
    1.0750   -4.4050    2.7230 O   0  0  0  0  0  0
    0.7650   -4.6430    1.8340 H   0  0  0  0  0  0
    1.5640   -2.4000    1.5260 C   0  0  0  0  0  0
    1.1180   -2.8010    0.6200 H   0  0  0  0  0  0
    2.1200   -1.1190    1.5050 C   0  0  0  0  0  0
    2.0330   -0.4810    0.2890 O   0  0  0  0  0  0
    2.5580    0.7780    0.1700 C   0  0  0  0  0  0
    3.1640    1.4540    1.2130 C   0  0  0  0  0  0
    3.2620    0.7850    2.5140 C   0  0  0  0  0  0
    3.8050    1.4120    3.4200 O   0  0  0  0  0  0
    2.4640    1.3800   -1.0860 C   0  0  0  0  0  0
    1.9900    0.8170   -1.8840 H   0  0  0  0  0  0
    2.9740    2.6680   -1.2980 C   0  0  0  0  0  0
    2.9270    3.3220   -2.5060 O   0  0  0  0  0  0
    2.2590    2.6840   -3.5870 C   0  0  0  0  0  0
    2.2920    3.3610   -4.4460 H   0  0  0  0  0  0
    1.2060    2.5000   -3.3480 H   0  0  0  0  0  0
    2.7690    1.7580   -3.8730 H   0  0  0  0  0  0
    3.5800    3.3740   -0.2310 C   0  0  0  0  0  0
    3.6800    2.7430    1.0220 C   0  0  0  0  0  0
    4.3040    3.3920    2.0640 O   0  0  0  0  0  0
    4.2670    2.7920    2.8510 H   0  0  0  0  0  0
    3.4340   -0.8120    5.1200 C   0  0  0  0  0  0
    3.1140    0.2190    5.3140 H   0  0  0  0  0  0
    3.0480   -1.3320    6.0060 H   0  0  0  0  0  0
    4.9730   -0.8990    5.1010 C   0  0  1  0  0  0
    5.3600   -0.3810    4.2160 H   0  0  0  0  0  0
    5.4790   -0.1830    6.2310 O   0  0  0  0  0  0
    6.4490   -0.2290    6.1770 H   0  0  0  0  0  0
    5.5310   -2.3080    5.1420 C   0  0  0  0  0  0
    5.3800   -3.0840    6.4230 C   0  0  0  0  0  0
    5.9280   -2.5950    7.2350 H   0  0  0  0  0  0
    5.7720   -4.1030    6.3320 H   0  0  0  0  0  0
    4.3300   -3.1650    6.7150 H   0  0  0  0  0  0
    6.1530   -2.8470    4.0790 C   0  0  0  0  0  0
    6.5560   -3.8550    4.1080 H   0  0  0  0  0  0
    6.2710   -2.2990    3.1490 H   0  0  0  0  0  0
    4.1300    4.7220   -0.4790 C   0  0  0  0  0  0
    4.7660    4.8030   -1.3560 H   0  0  0  0  0  0
    3.8440    5.7900    0.2810 C   0  0  0  0  0  0
    3.1840    5.6450    1.1360 H   0  0  0  0  0  0
    4.3540    7.2020    0.1010 C   0  0  0  0  0  0
    3.2140    8.0590   -0.0200 O   0  0  0  0  0  0
    2.6480    7.9150    0.7560 H   0  0  0  0  0  0
    5.2090    7.4370   -1.1480 C   0  0  0  0  0  0
    4.6520    7.1950   -2.0610 H   0  0  0  0  0  0
    6.1310    6.8460   -1.1320 H   0  0  0  0  0  0
    5.4850    8.4950   -1.2350 H   0  0  0  0  0  0
    5.1360    7.6320    1.3470 C   0  0  0  0  0  0
    6.0360    7.0240    1.4900 H   0  0  0  0  0  0
    4.5190    7.5500    2.2510 H   0  0  0  0  0  0
    5.4350    8.6840    1.2770 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 32  1  0  0  0
  3  4  1  0  0  0
  3  9  2  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  1  0  0  0
  9 12  1  0  0  0
 10 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 29  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 28  1  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  2  0  0  0
 28 47  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 44  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 51 54  1  0  0  0
 51 58  1  0  0  0
 52 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
M  END
> <s_m_entry_id>
40

> <s_m_entry_name>
CamMedNP_druglike.40

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   456.491

> <r_qp_dipole>
     6.943

> <r_qp_SASA>
   744.743

> <r_qp_FOSA>
   443.495

> <r_qp_FISA>
   163.127

> <r_qp_PISA>
   138.121

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1389.236

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.950

> <r_qp_dip^2/V>
   0.0346990

> <r_qp_ACxDN^.5/SA>
   0.0161640

> <r_qp_glob>
   0.8084930

> <r_qp_QPpolrz>
    43.699

> <r_qp_QPlogPC16>
    13.942

> <r_qp_QPlogPoct>
    22.843

> <r_qp_QPlogPw>
    12.374

> <r_qp_QPlogPo/w>
     3.824

> <r_qp_QPlogS>
    -5.311

> <r_qp_CIQPlogS>
    -6.412

> <r_qp_QPlogHERG>
    -5.289

> <r_qp_QPPCaco>
   281.167

> <r_qp_QPlogBB>
    -1.763

> <r_qp_QPPMDCK>
   125.529

> <r_qp_QPlogKp>
    -2.983

> <r_qp_IP(eV)>
     8.868

> <r_qp_EA(eV)>
     1.007

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.471

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.167

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   119.748

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.002317

$$$$
AN_UY_084_1
                    3D
 Structure written by MMmdl.
 61 64  0  0  1  0            999 V2000
    1.2130    0.4250    0.4620 C   0  0  0  0  0  0
    0.0670    1.2010    0.6350 C   0  0  0  0  0  0
    0.1680    2.2680    0.8090 H   0  0  0  0  0  0
   -1.1870    0.5920    0.5710 C   0  0  0  0  0  0
   -2.3350    1.3160    0.7230 O   0  0  0  0  0  0
   -2.1030    2.2520    0.8440 H   0  0  0  0  0  0
   -1.3120   -0.7780    0.3520 C   0  0  0  0  0  0
   -2.2940   -1.2390    0.3070 H   0  0  0  0  0  0
   -0.1650   -1.5490    0.2020 C   0  0  0  0  0  0
   -0.3180   -2.8960    0.0080 O   0  0  0  0  0  0
    0.5880   -3.2880   -0.0480 H   0  0  0  0  0  0
    1.0950   -0.9490    0.2630 C   0  0  0  0  0  0
    2.3160   -1.7550    0.1620 C   0  0  0  0  0  0
    2.2110   -2.9680   -0.0010 O   0  0  0  0  0  0
    3.6240   -1.0370    0.3340 C   0  0  0  0  0  0
    4.3920   -1.5760   -0.2320 H   0  0  0  0  0  0
    3.8730   -1.0580    1.4010 H   0  0  0  0  0  0
    3.4680    0.3890   -0.1920 C   0  0  2  0  0  0
    3.1840    0.3500   -1.2550 H   0  0  0  0  0  0
    4.7070    1.2690   -0.1120 C   0  0  0  0  0  0
    2.4210    1.0680    0.5320 O   0  0  0  0  0  0
    5.9330    0.8390    0.4100 C   0  0  0  0  0  0
    6.0470   -0.1680    0.8070 H   0  0  0  0  0  0
    7.0610    1.6800    0.4240 C   0  0  0  0  0  0
    6.9480    2.9900   -0.0610 C   0  0  0  0  0  0
    5.7260    3.4480   -0.5810 C   0  0  0  0  0  0
    5.7060    4.7410   -1.0470 O   0  0  0  0  0  0
    4.4210    5.3350   -1.2510 C   0  0  0  0  0  0
    4.6320    6.7990   -1.5010 C   0  0  0  0  0  0
    5.4300    7.2410   -0.9050 H   0  0  0  0  0  0
    3.9610    7.5930   -2.3590 C   0  0  0  0  0  0
    4.3260    9.0480   -2.5020 C   0  0  0  0  0  0
    5.1680    9.3320   -1.8620 H   0  0  0  0  0  0
    3.4750    9.6810   -2.2320 H   0  0  0  0  0  0
    4.6080    9.2670   -3.5380 H   0  0  0  0  0  0
    2.8140    7.1550   -3.2280 C   0  0  0  0  0  0
    2.4780    6.1370   -3.0200 H   0  0  0  0  0  0
    3.1000    7.2070   -4.2830 H   0  0  0  0  0  0
    1.9520    7.8120   -3.0710 H   0  0  0  0  0  0
    3.8070    5.2250   -0.3490 H   0  0  0  0  0  0
    3.9400    4.8530   -2.1070 H   0  0  0  0  0  0
    4.6250    2.5820   -0.6120 C   0  0  0  0  0  0
    3.6760    2.9050   -1.0300 H   0  0  0  0  0  0
    8.3600    1.1930    1.0010 C   0  0  1  0  0  0
    8.6010   -0.1770    0.6640 O   0  0  0  0  0  0
    9.5280   -0.3370    0.9300 H   0  0  0  0  0  0
    8.3100    1.2370    2.0950 H   0  0  0  0  0  0
    9.5230    2.0290    0.4700 C   0  0  2  0  0  0
    9.6800    1.7790   -0.5890 H   0  0  0  0  0  0
   10.7040    1.6220    1.1720 O   0  0  0  0  0  0
   11.4670    2.0320    0.7280 H   0  0  0  0  0  0
    9.2060    3.5290    0.6200 C   0  0  0  0  0  0
   10.3150    4.3620   -0.0440 C   0  0  0  0  0  0
   10.0600    5.4280   -0.0380 H   0  0  0  0  0  0
   10.4320    4.0830   -1.0980 H   0  0  0  0  0  0
   11.2810    4.2400    0.4570 H   0  0  0  0  0  0
    9.0820    3.9890    2.0820 C   0  0  0  0  0  0
    8.2390    3.5120    2.5920 H   0  0  0  0  0  0
    8.8860    5.0670    2.1320 H   0  0  0  0  0  0
    9.9940    3.7800    2.6520 H   0  0  0  0  0  0
    7.9960    3.8800   -0.0770 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 20 22  2  0  0  0
 20 42  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 42  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 40  1  0  0  0
 28 41  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 47  1  0  0  0
 44 48  1  0  0  0
 45 46  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 52  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 57  1  0  0  0
 52 61  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
M  END
> <s_m_entry_id>
41

> <s_m_entry_name>
CamMedNP_druglike.41

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   456.491

> <r_qp_dipole>
     8.073

> <r_qp_SASA>
   774.325

> <r_qp_FOSA>
   409.540

> <r_qp_FISA>
   213.589

> <r_qp_PISA>
   151.197

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1399.863

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     8.150

> <r_qp_dip^2/V>
   0.0465560

> <r_qp_ACxDN^.5/SA>
   0.0182300

> <r_qp_glob>
   0.7815650

> <r_qp_QPpolrz>
    46.818

> <r_qp_QPlogPC16>
    14.601

> <r_qp_QPlogPoct>
    25.027

> <r_qp_QPlogPw>
    14.941

> <r_qp_QPlogPo/w>
     3.067

> <r_qp_QPlogS>
    -6.101

> <r_qp_CIQPlogS>
    -6.002

> <r_qp_QPlogHERG>
    -5.788

> <r_qp_QPPCaco>
    93.419

> <r_qp_QPlogBB>
    -2.190

> <r_qp_QPPMDCK>
    38.152

> <r_qp_QPlogKp>
    -4.251

> <r_qp_IP(eV)>
     8.958

> <r_qp_EA(eV)>
     0.572

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     0.441

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    80.168

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   130.902

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
2e-05

$$$$
PTA_UDS_017
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.2700    0.6780   -0.0640 C   0  0  0  0  0  0
    0.0320    1.3560    0.0080 C   0  0  0  0  0  0
    0.0450    2.4040    0.2930 H   0  0  0  0  0  0
   -1.1720    0.7080   -0.2730 C   0  0  0  0  0  0
   -2.4150    1.2820   -0.2140 O   0  0  0  0  0  0
   -2.4890    2.6420    0.1900 C   0  0  0  0  0  0
   -3.5440    2.9320    0.1960 H   0  0  0  0  0  0
   -1.9700    3.2940   -0.5200 H   0  0  0  0  0  0
   -2.1020    2.7750    1.2060 H   0  0  0  0  0  0
   -1.1170   -0.6310   -0.6530 C   0  0  0  0  0  0
   -2.2770   -1.3180   -0.9160 O   0  0  0  0  0  0
   -2.0100   -2.2530   -0.9890 H   0  0  0  0  0  0
    0.1090   -1.3060   -0.7570 C   0  0  0  0  0  0
    0.0740   -2.6180   -1.1730 O   0  0  0  0  0  0
    0.1740   -2.6870   -2.5990 C   0  0  0  0  0  0
    0.2450   -3.7430   -2.8760 H   0  0  0  0  0  0
    1.0700   -2.1780   -2.9700 H   0  0  0  0  0  0
   -0.7200   -2.2710   -3.0760 H   0  0  0  0  0  0
    1.3200   -0.6880   -0.3940 C   0  0  0  0  0  0
    2.6420   -1.4590   -0.3760 C   0  0  2  0  0  0
    2.7930   -1.7830   -1.4160 H   0  0  0  0  0  0
    2.5680   -2.7020    0.5200 C   0  0  0  0  0  0
    3.9110   -0.6210    0.0120 C   0  0  1  0  0  0
    5.1810   -1.2980   -0.5460 C   0  0  0  0  0  0
    6.3390   -0.8050    0.1180 O   0  0  0  0  0  0
    7.1020   -1.3010   -0.2270 H   0  0  0  0  0  0
    5.2840   -1.1130   -1.6200 H   0  0  0  0  0  0
    5.1640   -2.3790   -0.3840 H   0  0  0  0  0  0
    4.0140   -0.5890    1.1070 H   0  0  0  0  0  0
    3.7590    0.8520   -0.4540 C   0  0  2  0  0  0
    3.5840    0.8660   -1.5400 H   0  0  0  0  0  0
    4.9900    1.7260   -0.1740 C   0  0  0  0  0  0
    4.7260    3.0720   -0.5580 O   0  0  0  0  0  0
    5.5170    3.5890   -0.3310 H   0  0  0  0  0  0
    5.8510    1.3980   -0.7620 H   0  0  0  0  0  0
    5.2510    1.7140    0.8890 H   0  0  0  0  0  0
    2.5240    1.4560    0.2360 C   0  0  0  0  0  0
    2.3830    2.4880   -0.1050 H   0  0  0  0  0  0
    2.6660    1.4850    1.3240 H   0  0  0  0  0  0
    2.2690   -2.5880    1.8900 C   0  0  0  0  0  0
    2.0780   -1.6070    2.3220 H   0  0  0  0  0  0
    2.1960   -3.7110    2.7260 C   0  0  0  0  0  0
    1.8920   -3.3980    4.0220 O   0  0  0  0  0  0
    1.5960   -4.4640    4.9140 C   0  0  0  0  0  0
    1.2540   -4.0200    5.8540 H   0  0  0  0  0  0
    2.4930   -5.0480    5.1400 H   0  0  0  0  0  0
    0.7810   -5.0910    4.5370 H   0  0  0  0  0  0
    2.4430   -4.9650    2.1680 C   0  0  0  0  0  0
    2.4230   -6.1140    2.9200 O   0  0  0  0  0  0
    2.6220   -6.8340    2.2890 H   0  0  0  0  0  0
    2.7360   -5.1080    0.8000 C   0  0  0  0  0  0
    2.9470   -6.4070    0.4000 O   0  0  0  0  0  0
    3.1670   -6.6220   -0.9890 C   0  0  0  0  0  0
    3.2780   -7.6990   -1.1470 H   0  0  0  0  0  0
    4.0940   -6.1400   -1.3190 H   0  0  0  0  0  0
    2.3110   -6.2840   -1.5830 H   0  0  0  0  0  0
    2.7970   -3.9790   -0.0180 C   0  0  0  0  0  0
    3.0200   -4.0660   -1.0760 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 37  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 13  1  0  0  0
 11 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
 20 22  1  0  0  0
 20 23  1  0  0  0
 22 40  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 23 30  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 37  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 48  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 57  2  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
42

> <s_m_entry_name>
CamMedNP_druglike.42

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   420.458

> <r_qp_dipole>
     6.367

> <r_qp_SASA>
   663.007

> <r_qp_FOSA>
   432.307

> <r_qp_FISA>
   164.813

> <r_qp_PISA>
    65.887

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1238.966

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     7.900

> <r_qp_dip^2/V>
   0.0327160

> <r_qp_ACxDN^.5/SA>
   0.0238310

> <r_qp_glob>
   0.8414340

> <r_qp_QPpolrz>
    37.638

> <r_qp_QPlogPC16>
    12.257

> <r_qp_QPlogPoct>
    22.667

> <r_qp_QPlogPw>
    14.318

> <r_qp_QPlogPo/w>
     2.325

> <r_qp_QPlogS>
    -3.792

> <r_qp_CIQPlogS>
    -5.135

> <r_qp_QPlogHERG>
    -4.412

> <r_qp_QPPCaco>
   271.006

> <r_qp_QPlogBB>
    -1.591

> <r_qp_QPPMDCK>
   120.633

> <r_qp_QPlogKp>
    -3.365

> <r_qp_IP(eV)>
     8.598

> <r_qp_EA(eV)>
    -0.110

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
    -0.029

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    84.104

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.191

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.029272

$$$$
OTH_UY_036
                    3D
 Structure written by MMmdl.
 28 31  0  0  1  0            999 V2000
    1.2870    0.9060    0.0420 C   0  0  0  0  0  0
    0.2580    1.7400    0.4850 C   0  0  0  0  0  0
   -1.0820    1.3840    0.2710 C   0  0  0  0  0  0
   -1.8800    2.0360    0.6170 H   0  0  0  0  0  0
   -1.3680    0.1910   -0.3890 C   0  0  0  0  0  0
   -2.6510   -0.2170   -0.6320 O   0  0  0  0  0  0
   -3.2640    0.4500   -0.2750 H   0  0  0  0  0  0
   -0.3430   -0.6440   -0.8330 C   0  0  0  0  0  0
   -0.6630   -1.8050   -1.4760 O   0  0  0  0  0  0
   -1.6420   -1.8140   -1.4950 H   0  0  0  0  0  0
    0.9780   -0.2810   -0.6140 C   0  0  0  0  0  0
    2.0190   -1.1250   -1.0620 O   0  0  0  0  0  0
    3.3750   -0.8310   -0.8810 C   0  0  0  0  0  0
    4.2600   -1.5790   -1.2790 O   0  0  0  0  0  0
    3.6930    0.4260   -0.1860 C   0  0  0  0  0  0
    2.6630    1.2540    0.2540 C   0  0  0  0  0  0
    2.9750    2.4390    0.9090 C   0  0  0  0  0  0
    1.9400    3.2900    1.3610 O   0  0  0  0  0  0
    0.5820    2.9960    1.1800 C   0  0  0  0  0  0
   -0.2970    3.7490    1.5810 O   0  0  0  0  0  0
    5.0300    0.7890    0.0330 C   0  0  0  0  0  0
    5.8290    0.1370   -0.3140 H   0  0  0  0  0  0
    5.3240    1.9860    0.6940 C   0  0  0  0  0  0
    6.6230    2.3500    0.9140 O   0  0  0  0  0  0
    7.2140    1.6720    0.5500 H   0  0  0  0  0  0
    4.2950    2.8170    1.1360 C   0  0  0  0  0  0
    4.5780    3.9870    1.7820 O   0  0  0  0  0  0
    3.7310    4.4130    2.0040 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  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 15  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 26  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
43

> <s_m_entry_name>
CamMedNP_druglike.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>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   302.197

> <r_qp_dipole>
     3.366

> <r_qp_SASA>
   455.233

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   325.325

> <r_qp_PISA>
   129.908

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   769.288

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     8.000

> <r_qp_dip^2/V>
   0.0147260

> <r_qp_ACxDN^.5/SA>
   0.0351470

> <r_qp_glob>
   0.8919160

> <r_qp_QPpolrz>
    23.305

> <r_qp_QPlogPC16>
     9.575

> <r_qp_QPlogPoct>
    18.575

> <r_qp_QPlogPw>
    16.767

> <r_qp_QPlogPo/w>
    -1.322

> <r_qp_QPlogS>
    -1.911

> <r_qp_CIQPlogS>
    -3.214

> <r_qp_QPlogHERG>
    -3.900

> <r_qp_QPPCaco>
     8.144

> <r_qp_QPlogBB>
    -2.404

> <r_qp_QPPMDCK>
     2.730

> <r_qp_QPlogKp>
    -6.674

> <r_qp_IP(eV)>
     9.250

> <r_qp_EA(eV)>
     1.508

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.673

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    35.507

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   163.966

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.000787

$$$$
AN_UY_207_1
                    3D
 Structure written by MMmdl.
 68 74  0  0  1  0            999 V2000
    1.3720    0.6810   -0.5410 C   0  0  1  0  0  0
    1.6670    0.4130   -2.0580 C   0  0  0  0  0  0
    2.7700   -0.4440   -2.3220 O   0  0  0  0  0  0
    1.8830    1.3650   -2.5580 H   0  0  0  0  0  0
    0.8210   -0.0140   -2.5870 H   0  0  0  0  0  0
   -0.0210    1.5210   -0.4760 C   0  0  1  0  0  0
   -0.0410    2.0760   -1.4300 H   0  0  0  0  0  0
   -1.3680    0.6480   -0.4770 C   0  0  1  0  0  0
   -1.6840    0.1970   -1.9520 C   0  0  0  0  0  0
   -1.6700    1.0480   -2.6430 H   0  0  0  0  0  0
   -2.6750   -0.2700   -2.0210 H   0  0  0  0  0  0
   -1.0070   -0.5550   -2.3490 H   0  0  0  0  0  0
   -1.2320   -0.6640    0.3380 C   0  0  2  0  0  0
   -2.1250   -1.2840    0.1850 H   0  0  0  0  0  0
   -1.1630   -0.4040    1.7310 O   0  0  0  0  0  0
   -1.1030   -1.2550    2.1990 H   0  0  0  0  0  0
    0.0090   -1.4760   -0.0380 C   0  0  0  0  0  0
   -0.0520   -1.8410   -1.0650 H   0  0  0  0  0  0
    0.0140   -2.3710    0.5960 H   0  0  0  0  0  0
    1.3090   -0.6890    0.2100 C   0  0  1  0  0  0
    1.3080   -0.4890    1.2900 H   0  0  0  0  0  0
    2.6120   -1.5090   -0.1170 C   0  0  2  0  0  0
    2.7170   -1.6910   -1.6520 C   0  0  2  0  0  0
    3.9030   -2.3970   -1.9800 O   0  0  0  0  0  0
    3.8920   -2.4580   -2.9500 H   0  0  0  0  0  0
    1.8770   -2.2740   -2.0450 H   0  0  0  0  0  0
    2.5920   -2.8960    0.5630 C   0  0  0  0  0  0
    3.5690   -3.3880    0.4940 H   0  0  0  0  0  0
    1.8660   -3.5670    0.0920 H   0  0  0  0  0  0
    2.3360   -2.8180    1.6260 H   0  0  0  0  0  0
    3.8620   -0.7290    0.4130 C   0  0  2  0  0  0
    4.7850   -1.2760    0.1860 H   0  0  0  0  0  0
    3.7950   -0.6380    1.8480 O   0  0  0  0  0  0
    3.3000    0.1980    2.0370 H   0  0  0  0  0  0
    3.9790    0.7000   -0.1360 C   0  0  0  0  0  0
    4.3240    0.7160   -1.1730 H   0  0  0  0  0  0
    4.7510    1.2290    0.4400 H   0  0  0  0  0  0
    2.6440    1.4380    0.0370 C   0  0  2  0  0  0
    2.7370    2.4380   -0.4040 H   0  0  0  0  0  0
    2.5500    1.5700    1.4710 O   0  0  0  0  0  0
    1.9280    2.3300    1.6110 H   0  0  0  0  0  0
   -0.0910    2.7380    0.4920 C   0  0  0  0  0  0
    0.8600    3.1390    1.1650 O   0  0  0  0  0  0
   -1.3750    3.5380    0.5490 C   0  0  0  0  0  0
   -1.5820    3.9270   -0.4550 H   0  0  0  0  0  0
   -1.2360    4.3970    1.2150 H   0  0  0  0  0  0
   -2.4590    2.6110    1.0600 C   0  0  2  0  0  0
   -2.1310    2.1220    2.4880 C   0  0  0  0  0  0
   -1.1210    1.7170    2.5770 H   0  0  0  0  0  0
   -2.8310    1.3490    2.8240 H   0  0  0  0  0  0
   -2.1620    2.9440    3.2100 H   0  0  0  0  0  0
   -2.5880    1.4850    0.0250 C   0  0  1  0  0  0
   -3.4410    1.8580   -1.1040 O   0  0  0  0  0  0
   -3.9070    3.2540    1.0500 C   0  0  2  0  0  0
   -4.0020    3.8650    0.1380 H   0  0  0  0  0  0
   -4.2660    4.1620    2.1860 C   0  0  0  0  0  0
   -4.8360    2.0180    0.8680 C   0  0  0  0  0  0
   -5.7960    2.3030    0.4250 H   0  0  0  0  0  0
   -5.0300    1.4950    1.8100 H   0  0  0  0  0  0
   -4.0450    1.1270   -0.0480 C   0  0  2  0  0  0
   -4.3890    0.1180   -0.1920 H   0  0  0  0  0  0
   -3.9090    5.5380    2.3080 C   0  0  0  0  0  0
   -3.3300    6.1320    1.6140 H   0  0  0  0  0  0
   -4.4490    5.9850    3.4900 C   0  0  0  0  0  0
   -4.4460    6.9360    4.0030 H   0  0  0  0  0  0
   -5.1240    4.9850    4.1090 O   0  0  0  0  0  0
   -5.0110    3.8880    3.3180 C   0  0  0  0  0  0
   -5.5080    3.0040    3.6910 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3 23  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 42  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 52  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  1  0  0  0
 13 17  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 31  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  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 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 42 43  2  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 52  1  0  0  0
 47 54  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 60  1  0  0  0
 53 60  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 56 62  1  0  0  0
 56 67  2  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
 60 61  1  0  0  0
 62 63  1  0  0  0
 62 64  2  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 66 67  1  0  0  0
 67 68  1  0  0  0
M  END
> <s_m_entry_id>
44

> <s_m_entry_name>
CamMedNP_druglike.44

> <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>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   474.550

> <r_qp_dipole>
     8.607

> <r_qp_SASA>
   580.117

> <r_qp_FOSA>
   334.053

> <r_qp_FISA>
   125.686

> <r_qp_PISA>
   120.378

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1218.041

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
    13.000

> <r_qp_dip^2/V>
   0.0608160

> <r_qp_ACxDN^.5/SA>
   0.0448180

> <r_qp_glob>
   0.9508020

> <r_qp_QPpolrz>
    41.173

> <r_qp_QPlogPC16>
    12.455

> <r_qp_QPlogPoct>
    27.504

> <r_qp_QPlogPw>
    20.570

> <r_qp_QPlogPo/w>
     0.970

> <r_qp_QPlogS>
    -2.626

> <r_qp_CIQPlogS>
    -3.854

> <r_qp_QPlogHERG>
    -2.902

> <r_qp_QPPCaco>
   636.818

> <r_qp_QPlogBB>
    -0.604

> <r_qp_QPPMDCK>
   303.748

> <r_qp_QPlogKp>
    -3.028

> <r_qp_IP(eV)>
     9.483

> <r_qp_EA(eV)>
     0.021

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.288

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    82.813

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   108.326

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
3

> <i_qp_#in56>
23

> <i_qp_#noncon>
18

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
1.052907

$$$$
BNG_UY_195_1
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    2.2190    0.7520    1.1100 C   0  0  0  0  0  0
    1.6030    1.5010    0.0970 C   0  0  0  0  0  0
    2.2070    2.7250   -0.4230 C   0  0  0  0  0  0
    3.1100    3.1230    0.0280 H   0  0  0  0  0  0
    1.6390    3.3180   -1.4760 C   0  0  0  0  0  0
    2.0980    4.2120   -1.8900 H   0  0  0  0  0  0
    0.3940    2.7880   -2.1400 C   0  0  0  0  0  0
    0.7430    2.2060   -3.5140 C   0  0  0  0  0  0
    1.4300    1.3560   -3.4180 H   0  0  0  0  0  0
    1.2090    2.9510   -4.1680 H   0  0  0  0  0  0
   -0.1530    1.8200   -4.0140 H   0  0  0  0  0  0
   -0.6160    3.9300   -2.3050 C   0  0  0  0  0  0
   -0.2140    4.7510   -2.9090 H   0  0  0  0  0  0
   -0.9120    4.3340   -1.3290 H   0  0  0  0  0  0
   -1.5370    3.5720   -2.7800 H   0  0  0  0  0  0
    0.3710    1.0700   -0.4240 C   0  0  0  0  0  0
   -0.2960    1.7600   -1.4030 O   0  0  0  0  0  0
   -0.2610   -0.0930    0.0650 C   0  0  0  0  0  0
   -1.5770   -0.5670   -0.5180 C   0  0  0  0  0  0
   -1.3830   -1.3860   -1.7670 C   0  0  0  0  0  0
   -1.0100   -0.8080   -2.6130 H   0  0  0  0  0  0
   -1.6240   -2.6980   -1.9540 C   0  0  0  0  0  0
   -2.1380   -3.6470   -0.9070 C   0  0  0  0  0  0
   -2.3210   -3.1770    0.0610 H   0  0  0  0  0  0
   -1.4150   -4.4540   -0.7450 H   0  0  0  0  0  0
   -3.0830   -4.0930   -1.2360 H   0  0  0  0  0  0
   -1.3710   -3.3380   -3.2940 C   0  0  0  0  0  0
   -2.2970   -3.7670   -3.6910 H   0  0  0  0  0  0
   -0.6300   -4.1380   -3.1980 H   0  0  0  0  0  0
   -0.9940   -2.6240   -4.0340 H   0  0  0  0  0  0
   -2.2040    0.3000   -0.7660 H   0  0  0  0  0  0
   -2.1580   -1.0940    0.2440 H   0  0  0  0  0  0
    0.3810   -0.8260    1.0700 C   0  0  0  0  0  0
   -0.2210   -1.9660    1.5450 O   0  0  0  0  0  0
    0.3730   -2.3590    2.2330 H   0  0  0  0  0  0
    1.6120   -0.4040    1.5850 C   0  0  0  0  0  0
    2.2780   -1.1780    2.6350 C   0  0  0  0  0  0
    1.7380   -2.2060    3.0400 O   0  0  0  0  0  0
    3.5670   -0.6670    3.1510 C   0  0  0  0  0  0
    4.1700   -1.3800    4.1670 O   0  0  0  0  0  0
    4.9590   -0.9060    4.4780 H   0  0  0  0  0  0
    4.0480    0.4630    2.6040 C   0  0  0  0  0  0
    5.3120    1.0770    3.0300 C   0  0  0  0  0  0
    3.4220    1.1900    1.6070 O   0  0  0  0  0  0
    6.5410    0.4610    2.7550 C   0  0  0  0  0  0
    6.5780   -0.4850    2.2170 H   0  0  0  0  0  0
    7.7380    1.0610    3.1560 C   0  0  0  0  0  0
    8.6790    0.5660    2.9300 H   0  0  0  0  0  0
    7.7080    2.2820    3.8280 C   0  0  0  0  0  0
    8.8720    2.8810    4.2240 O   0  0  0  0  0  0
    9.6210    2.3270    3.9530 H   0  0  0  0  0  0
    6.4880    2.9030    4.0980 C   0  0  0  0  0  0
    6.4740    4.1030    4.7540 O   0  0  0  0  0  0
    5.5580    4.4070    4.8540 H   0  0  0  0  0  0
    5.2900    2.3080    3.7010 C   0  0  0  0  0  0
    4.3390    2.7920    3.9060 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 36  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 16  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 12  1  0  0  0
  7 17  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
 12 15  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 27  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
 33 34  1  0  0  0
 33 36  2  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 42  2  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 43 45  2  0  0  0
 43 55  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 52  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 55  2  0  0  0
 53 54  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
45

> <s_m_entry_name>
CamMedNP_druglike.45

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   436.460

> <r_qp_dipole>
     5.830

> <r_qp_SASA>
   732.450

> <r_qp_FOSA>
   315.558

> <r_qp_FISA>
   203.928

> <r_qp_PISA>
   212.965

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1331.326

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0255330

> <r_qp_ACxDN^.5/SA>
   0.0124150

> <r_qp_glob>
   0.7990540

> <r_qp_QPpolrz>
    45.307

> <r_qp_QPlogPC16>
    14.256

> <r_qp_QPlogPoct>
    22.790

> <r_qp_QPlogPw>
    12.559

> <r_qp_QPlogPo/w>
     3.913

> <r_qp_QPlogS>
    -6.408

> <r_qp_CIQPlogS>
    -6.934

> <r_qp_QPlogHERG>
    -5.799

> <r_qp_QPPCaco>
   115.359

> <r_qp_QPlogBB>
    -1.927

> <r_qp_QPPMDCK>
    47.922

> <r_qp_QPlogKp>
    -3.952

> <r_qp_IP(eV)>
     8.704

> <r_qp_EA(eV)>
     0.835

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.808

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    86.763

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   118.579

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
1.9e-05

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 67 69  0  0  1  0            999 V2000
    1.6960    0.6920    0.0700 C   0  0  0  0  0  0
    0.5040    1.4250   -0.1430 C   0  0  0  0  0  0
    0.4610    2.9450   -0.1960 C   0  0  0  0  0  0
    0.5690    3.5920    1.1640 C   0  0  0  0  0  0
    1.5600    3.4810    1.6000 H   0  0  0  0  0  0
   -0.3610    4.2960    1.8420 C   0  0  0  0  0  0
   -0.1120    4.9380    3.2040 C   0  0  0  0  0  0
    1.2890    4.8090    3.8200 C   0  0  0  0  0  0
    1.3810    5.5480    5.1300 C   0  0  0  0  0  0
    1.5150    6.6250    5.0240 H   0  0  0  0  0  0
    1.3350    5.0280    6.3710 C   0  0  0  0  0  0
    1.4770    5.9140    7.5810 C   0  0  0  0  0  0
    1.6310    6.9640    7.3120 H   0  0  0  0  0  0
    2.3340    5.5960    8.1840 H   0  0  0  0  0  0
    0.5750    5.8590    8.2000 H   0  0  0  0  0  0
    1.1300    3.5720    6.6880 C   0  0  0  0  0  0
    0.8910    2.9660    5.8120 H   0  0  0  0  0  0
    0.2980    3.4540    7.3910 H   0  0  0  0  0  0
    2.0310    3.1580    7.1510 H   0  0  0  0  0  0
    2.0380    5.2400    3.1430 H   0  0  0  0  0  0
    1.5590    3.7550    3.9400 H   0  0  0  0  0  0
   -0.8400    4.5140    3.9100 H   0  0  0  0  0  0
   -0.3490    6.0070    3.1150 H   0  0  0  0  0  0
   -1.7620    4.5460    1.3420 C   0  0  0  0  0  0
   -1.9660    4.1220    0.3580 H   0  0  0  0  0  0
   -1.9480    5.6230    1.2700 H   0  0  0  0  0  0
   -2.4900    4.1180    2.0390 H   0  0  0  0  0  0
   -0.4320    3.2820   -0.7300 H   0  0  0  0  0  0
    1.2610    3.3190   -0.8430 H   0  0  0  0  0  0
   -0.7070    0.7010   -0.2770 C   0  0  0  0  0  0
   -1.8570    1.4270   -0.4850 O   0  0  0  0  0  0
   -2.9090    1.0980    0.4210 C   0  0  0  0  0  0
   -3.5610    0.3350   -0.0130 H   0  0  0  0  0  0
   -3.5130    1.9980    0.5680 H   0  0  0  0  0  0
   -2.5380    0.7820    1.4030 H   0  0  0  0  0  0
   -0.7060   -0.7020   -0.2730 C   0  0  0  0  0  0
   -1.8610   -1.3980   -0.4960 O   0  0  0  0  0  0
   -1.6570   -2.3470   -0.5340 H   0  0  0  0  0  0
    0.4750   -1.4030   -0.0670 C   0  0  0  0  0  0
    0.4880   -2.4890   -0.0480 H   0  0  0  0  0  0
    1.6660   -0.7060    0.1220 C   0  0  0  0  0  0
    2.7670   -1.4960    0.3300 O   0  0  0  0  0  0
    3.9160   -0.9100    0.7990 C   0  0  0  0  0  0
    4.1050    0.4730    0.7980 C   0  0  0  0  0  0
    3.0290    1.3070    0.2360 C   0  0  0  0  0  0
    3.2430    2.4580   -0.1190 O   0  0  0  0  0  0
    4.9220   -1.7780    1.2720 C   0  0  0  0  0  0
    4.7320   -3.2810    1.2340 C   0  0  0  0  0  0
    5.1170   -3.8650   -0.0990 C   0  0  0  0  0  0
    6.1740   -3.7490   -0.3330 H   0  0  0  0  0  0
    4.3220   -4.4900   -0.9840 C   0  0  0  0  0  0
    2.8560   -4.7570   -0.8390 C   0  0  0  0  0  0
    2.4460   -4.4500    0.1250 H   0  0  0  0  0  0
    2.6590   -5.8280   -0.9500 H   0  0  0  0  0  0
    2.3010   -4.2260   -1.6200 H   0  0  0  0  0  0
    4.8330   -4.9620   -2.1790 O   0  0  0  0  0  0
    5.7800   -4.7500   -2.2220 H   0  0  0  0  0  0
    3.7050   -3.5220    1.5240 H   0  0  0  0  0  0
    5.3440   -3.7600    2.0100 H   0  0  0  0  0  0
    6.1150   -1.2160    1.7450 C   0  0  0  0  0  0
    7.1050   -2.0500    2.1860 O   0  0  0  0  0  0
    7.8720   -1.5270    2.4730 H   0  0  0  0  0  0
    6.3040    0.1650    1.7720 C   0  0  0  0  0  0
    7.2270    0.5820    2.1620 H   0  0  0  0  0  0
    5.2950    1.0060    1.3010 C   0  0  0  0  0  0
    5.4800    2.3580    1.3660 O   0  0  0  0  0  0
    6.3920    2.5610    1.6260 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 41  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 44 65  1  0  0  0
 45 46  2  0  0  0
 47 48  1  0  0  0
 47 60  2  0  0  0
 48 49  1  0  0  0
 48 58  1  0  0  0
 48 59  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 51 52  1  0  0  0
 51 56  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 56 57  1  0  0  0
 60 61  1  0  0  0
 60 63  1  0  0  0
 61 62  1  0  0  0
 63 64  1  0  0  0
 63 65  2  0  0  0
 65 66  1  0  0  0
 66 67  1  0  0  0
M  END
> <s_m_entry_id>
46

> <s_m_entry_name>
CamMedNP_druglike.46

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
12

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   480.557

> <r_qp_dipole>
     5.903

> <r_qp_SASA>
   793.831

> <r_qp_FOSA>
   466.817

> <r_qp_FISA>
   186.997

> <r_qp_PISA>
   140.018

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1494.318

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0233170

> <r_qp_ACxDN^.5/SA>
   0.0114550

> <r_qp_glob>
   0.7962800

> <r_qp_QPpolrz>
    47.281

> <r_qp_QPlogPC16>
    15.126

> <r_qp_QPlogPoct>
    23.094

> <r_qp_QPlogPw>
    10.772

> <r_qp_QPlogPo/w>
     4.965

> <r_qp_QPlogS>
    -6.498

> <r_qp_CIQPlogS>
    -7.528

> <r_qp_QPlogHERG>
    -5.496

> <r_qp_QPPCaco>
   166.958

> <r_qp_QPlogBB>
    -2.126

> <r_qp_QPPMDCK>
    71.463

> <r_qp_QPlogKp>
    -3.320

> <r_qp_IP(eV)>
     8.926

> <r_qp_EA(eV)>
     0.565

> <i_qp_#metab>
12

> <r_qp_QPlogKhsa>
     0.984

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.800

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   114.545

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
7.3e-05

$$$$
JW_UY_097_1
                    3D
 Structure written by MMmdl.
 58 61  0  0  1  0            999 V2000
    1.0840    0.0240    0.4540 C   0  0  0  0  0  0
   -0.1770    0.5680    0.7580 C   0  0  0  0  0  0
   -0.2910    1.9740    1.3180 C   0  0  0  0  0  0
   -0.2430    3.0220    0.2380 C   0  0  0  0  0  0
    0.7260    3.0970   -0.2560 H   0  0  0  0  0  0
   -1.2210    3.8590   -0.1610 C   0  0  0  0  0  0
   -2.6140    3.9030    0.4040 C   0  0  0  0  0  0
   -2.7890    3.1780    1.2000 H   0  0  0  0  0  0
   -3.3440    3.7020   -0.3870 H   0  0  0  0  0  0
   -2.8190    4.8960    0.8170 H   0  0  0  0  0  0
   -0.9720    4.8520   -1.2650 C   0  0  0  0  0  0
   -1.1280    5.8720   -0.9000 H   0  0  0  0  0  0
   -1.6580    4.6720   -2.0990 H   0  0  0  0  0  0
    0.0490    4.7930   -1.6580 H   0  0  0  0  0  0
    0.5380    2.1580    2.0150 H   0  0  0  0  0  0
   -1.1800    2.0600    1.9500 H   0  0  0  0  0  0
   -1.3330   -0.1980    0.4860 C   0  0  0  0  0  0
   -2.5350    0.3950    0.7720 O   0  0  0  0  0  0
   -1.2340   -1.4880   -0.0570 C   0  0  0  0  0  0
   -2.4460   -2.2480   -0.3310 C   0  0  0  0  0  0
   -2.3720   -3.2330   -0.7780 H   0  0  0  0  0  0
   -3.6240   -1.7080   -0.0140 C   0  0  0  0  0  0
   -4.5320   -2.2730   -0.2060 H   0  0  0  0  0  0
   -3.7610   -0.3450    0.6150 C   0  0  0  0  0  0
   -4.6740    0.5250   -0.2580 C   0  0  0  0  0  0
   -4.2290    0.6900   -1.2460 H   0  0  0  0  0  0
   -4.8110    1.5170    0.1880 H   0  0  0  0  0  0
   -5.6630    0.0730   -0.3970 H   0  0  0  0  0  0
   -4.3680   -0.4870    2.0160 C   0  0  0  0  0  0
   -5.3480   -0.9770    1.9910 H   0  0  0  0  0  0
   -4.4860    0.4940    2.4920 H   0  0  0  0  0  0
   -3.7090   -1.0690    2.6710 H   0  0  0  0  0  0
    0.0340   -2.0200   -0.3240 C   0  0  0  0  0  0
    0.1330   -3.2970   -0.8290 O   0  0  0  0  0  0
    1.0970   -3.5120   -0.9050 H   0  0  0  0  0  0
    1.1840   -1.2650   -0.0690 C   0  0  0  0  0  0
    2.5180   -1.8440   -0.3130 C   0  0  0  0  0  0
    2.5750   -3.0140   -0.6870 O   0  0  0  0  0  0
    3.7130   -0.9720    0.0080 C   0  0  1  0  0  0
    4.9440   -1.3070   -0.8130 C   0  0  0  0  0  0
    3.9200   -1.1670    1.0700 H   0  0  0  0  0  0
    3.2970    0.4890   -0.1360 C   0  0  0  0  0  0
    3.0260    0.7730   -1.1610 H   0  0  0  0  0  0
    4.1220    1.1460    0.1620 H   0  0  0  0  0  0
    2.1920    0.7900    0.7260 O   0  0  0  0  0  0
    6.1270   -1.6880   -0.1510 C   0  0  0  0  0  0
    6.1460   -1.7430    0.9340 H   0  0  0  0  0  0
    7.2660   -1.9930   -0.8900 C   0  0  0  0  0  0
    8.4410   -2.3710   -0.3010 O   0  0  0  0  0  0
    8.3020   -2.4140    0.6610 H   0  0  0  0  0  0
    7.2460   -1.9220   -2.2790 C   0  0  0  0  0  0
    8.3790   -2.2220   -2.9810 O   0  0  0  0  0  0
    9.0300   -2.4600   -2.2900 H   0  0  0  0  0  0
    6.0960   -1.5520   -2.9580 C   0  0  0  0  0  0
    6.1100   -1.5060   -4.0410 H   0  0  0  0  0  0
    4.9510   -1.2480   -2.2190 C   0  0  0  0  0  0
    3.8020   -0.8850   -2.8680 O   0  0  0  0  0  0
    3.9430   -0.9800   -3.8260 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 36  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 33  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 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 36  2  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 46  2  0  0  0
 40 56  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 51  2  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 54  1  0  0  0
 52 53  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
 56 57  1  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
47

> <s_m_entry_name>
CamMedNP_druglike.47

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   438.476

> <r_qp_dipole>
     2.959

> <r_qp_SASA>
   690.997

> <r_qp_FOSA>
   326.644

> <r_qp_FISA>
   190.825

> <r_qp_PISA>
   173.528

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1293.773

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0067670

> <r_qp_ACxDN^.5/SA>
   0.0137860

> <r_qp_glob>
   0.8309870

> <r_qp_QPpolrz>
    43.427

> <r_qp_QPlogPC16>
    13.473

> <r_qp_QPlogPoct>
    22.005

> <r_qp_QPlogPw>
    12.348

> <r_qp_QPlogPo/w>
     3.652

> <r_qp_QPlogS>
    -5.628

> <r_qp_CIQPlogS>
    -6.753

> <r_qp_QPlogHERG>
    -5.094

> <r_qp_QPPCaco>
   153.570

> <r_qp_QPlogBB>
    -1.640

> <r_qp_QPPMDCK>
    65.290

> <r_qp_QPlogKp>
    -3.849

> <r_qp_IP(eV)>
     8.615

> <r_qp_EA(eV)>
     0.495

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.691

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.457

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.646

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000146

$$$$
ETS_UY_025
                    3D
 Structure written by MMmdl.
 59 61  0  0  1  0            999 V2000
    1.5660    0.6750    0.3080 C   0  0  0  0  0  0
    0.5460    1.5780   -0.0710 C   0  0  0  0  0  0
    0.8220    2.9750   -0.6000 C   0  0  0  0  0  0
    0.8450    4.0180    0.4870 C   0  0  0  0  0  0
    1.6080    3.8380    1.2460 H   0  0  0  0  0  0
    0.0830    5.1230    0.6120 C   0  0  0  0  0  0
    0.2800    6.0550    1.7800 C   0  0  0  0  0  0
    1.0750    5.7180    2.4540 H   0  0  0  0  0  0
   -0.6420    6.1280    2.3660 H   0  0  0  0  0  0
    0.5480    7.0560    1.4250 H   0  0  0  0  0  0
   -0.9950    5.5550   -0.3420 C   0  0  0  0  0  0
   -1.1630    4.8560   -1.1630 H   0  0  0  0  0  0
   -0.7380    6.5240   -0.7840 H   0  0  0  0  0  0
   -1.9460    5.6640    0.1900 H   0  0  0  0  0  0
    0.0930    3.2100   -1.3820 H   0  0  0  0  0  0
    1.7730    2.9970   -1.1440 H   0  0  0  0  0  0
   -0.7960    1.1500    0.0540 C   0  0  0  0  0  0
   -1.7870    2.0240   -0.3280 O   0  0  0  0  0  0
   -2.6300    2.3830    0.7670 C   0  0  0  0  0  0
   -3.4510    1.6690    0.8740 H   0  0  0  0  0  0
   -3.0720    3.3570    0.5400 H   0  0  0  0  0  0
   -2.0760    2.4760    1.7090 H   0  0  0  0  0  0
   -1.1020   -0.1500    0.4780 C   0  0  0  0  0  0
   -2.4040   -0.5660    0.5270 O   0  0  0  0  0  0
   -2.4300   -1.5060    0.7690 H   0  0  0  0  0  0
   -0.0870   -1.0320    0.8240 C   0  0  0  0  0  0
   -0.3060   -2.0420    1.1570 H   0  0  0  0  0  0
    1.2420   -0.6190    0.7350 C   0  0  0  0  0  0
    2.1690   -1.5660    1.0980 O   0  0  0  0  0  0
    3.4800   -1.3390    0.7700 C   0  0  0  0  0  0
    3.9650   -0.1060    0.3450 C   0  0  0  0  0  0
    3.0050    1.0100    0.3080 C   0  0  0  0  0  0
    3.3810    2.1740    0.3460 O   0  0  0  0  0  0
    4.3400   -2.4280    0.9040 C   0  0  0  0  0  0
    3.9490   -3.3740    1.2670 H   0  0  0  0  0  0
    5.6880   -2.2820    0.5820 C   0  0  0  0  0  0
    6.2050   -1.0650    0.1120 C   0  0  0  0  0  0
    5.3200    0.0280    0.0110 C   0  0  0  0  0  0
    5.7630    1.2330   -0.4640 O   0  0  0  0  0  0
    6.6960    1.3530   -0.2310 H   0  0  0  0  0  0
    6.5460   -3.3390    0.7520 O   0  0  0  0  0  0
    6.0230   -4.1480    0.9000 H   0  0  0  0  0  0
    8.5990   -0.4100    0.7820 C   0  0  0  0  0  0
    8.0580    0.3410    1.3730 H   0  0  0  0  0  0
    9.4130    0.1230    0.2720 H   0  0  0  0  0  0
    9.2410   -1.4390    1.7410 C   0  0  0  0  0  0
   10.0990   -0.6960    2.7730 C   0  0  0  0  0  0
   10.5310   -1.3940    3.5000 H   0  0  0  0  0  0
    9.4920    0.0100    3.3500 H   0  0  0  0  0  0
   10.9160   -0.1430    2.2970 H   0  0  0  0  0  0
   10.1100   -2.4690    1.0120 C   0  0  0  0  0  0
    9.5130   -3.1230    0.3690 H   0  0  0  0  0  0
   10.6060   -3.1330    1.7290 H   0  0  0  0  0  0
   10.8800   -1.9860    0.4020 H   0  0  0  0  0  0
    8.2370   -2.1320    2.4770 O   0  0  0  0  0  0
    7.7270   -2.6790    1.8430 H   0  0  0  0  0  0
    7.6590   -0.9620   -0.3040 C   0  0  0  0  0  0
    8.0140   -1.9200   -0.6980 H   0  0  0  0  0  0
    7.7110   -0.2950   -1.1760 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 38  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 37 57  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 43 57  1  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 46 55  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 55 56  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
M  END
> <s_m_entry_id>
48

> <s_m_entry_name>
CamMedNP_druglike.48

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   428.481

> <r_qp_dipole>
     4.999

> <r_qp_SASA>
   701.092

> <r_qp_FOSA>
   426.912

> <r_qp_FISA>
   141.065

> <r_qp_PISA>
   133.115

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1294.071

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0193080

> <r_qp_ACxDN^.5/SA>
   0.0129700

> <r_qp_glob>
   0.8191480

> <r_qp_QPpolrz>
    40.485

> <r_qp_QPlogPC16>
    12.856

> <r_qp_QPlogPoct>
    20.516

> <r_qp_QPlogPw>
    10.631

> <r_qp_QPlogPo/w>
     4.036

> <r_qp_QPlogS>
    -5.218

> <r_qp_CIQPlogS>
    -6.479

> <r_qp_QPlogHERG>
    -5.093

> <r_qp_QPPCaco>
   455.175

> <r_qp_QPlogBB>
    -1.441

> <r_qp_QPPMDCK>
   211.291

> <r_qp_QPlogKp>
    -2.690

> <r_qp_IP(eV)>
     9.045

> <r_qp_EA(eV)>
     0.645

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.554

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   108.258

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.005296

$$$$
JW_UY_012
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    1.2290    0.7590    0.1090 C   0  0  0  0  0  0
    2.5310    1.5440    0.0030 C   0  0  1  0  0  0
    3.3650    1.4470    1.2970 C   0  0  0  0  0  0
    4.3980    2.5510    1.4410 C   0  0  0  0  0  0
    5.5600    2.5280    0.4880 C   0  0  0  0  0  0
    6.3290    3.2570    0.7650 H   0  0  0  0  0  0
    5.2320    2.7670   -0.5280 H   0  0  0  0  0  0
    6.0310    1.5400    0.4840 H   0  0  0  0  0  0
    4.2990    3.4860    2.4010 C   0  0  0  0  0  0
    5.0470    4.2650    2.5120 H   0  0  0  0  0  0
    3.4680    3.4990    3.0990 H   0  0  0  0  0  0
    3.8920    0.4850    1.3450 H   0  0  0  0  0  0
    2.6920    1.4750    2.1650 H   0  0  0  0  0  0
    2.3250    2.5980   -0.2120 H   0  0  0  0  0  0
    3.2950    1.0770   -1.1140 O   0  0  0  0  0  0
    2.6760    0.9390   -1.8500 H   0  0  0  0  0  0
   -0.0050    1.4390    0.2300 C   0  0  0  0  0  0
   -1.2180    0.7390    0.3290 C   0  0  0  0  0  0
   -1.1980   -0.6600    0.3290 C   0  0  0  0  0  0
   -2.3860   -1.3480    0.4250 O   0  0  0  0  0  0
   -2.1730   -2.3150    0.4140 H   0  0  0  0  0  0
    0.0170   -1.3460    0.2410 C   0  0  0  0  0  0
    1.2190   -0.6490    0.1320 C   0  0  0  0  0  0
    0.0500    2.8090    0.2190 O   0  0  0  0  0  0
   -1.1150    3.5700    0.5920 C   0  0  0  0  0  0
   -1.1820    4.7390   -0.3980 C   0  0  0  0  0  0
   -1.3150    4.3750   -1.4240 H   0  0  0  0  0  0
   -0.2450    5.3090   -0.3940 H   0  0  0  0  0  0
   -2.0030    5.4270   -0.1680 H   0  0  0  0  0  0
   -0.8710    4.1070    2.0070 C   0  0  0  0  0  0
    0.0690    4.6680    2.0550 H   0  0  0  0  0  0
   -0.7750    3.2860    2.7280 H   0  0  0  0  0  0
   -1.6820    4.7630    2.3420 H   0  0  0  0  0  0
   -2.4150    2.8090    0.5500 C   0  0  0  0  0  0
   -3.3420    3.3700    0.6500 H   0  0  0  0  0  0
   -2.4700    1.4820    0.4210 C   0  0  0  0  0  0
   -3.4120    0.9460    0.4070 H   0  0  0  0  0  0
    0.0400   -2.8140    0.2710 C   0  0  0  0  0  0
   -1.0300   -3.4180    0.3260 O   0  0  0  0  0  0
    1.3600   -3.4750    0.2460 C   0  0  0  0  0  0
    1.5130   -4.9350    0.3380 C   0  0  0  0  0  0
    2.4270   -2.6760    0.1270 C   0  0  0  0  0  0
    3.4490   -3.0360    0.0910 H   0  0  0  0  0  0
    2.4220   -1.3070    0.0450 O   0  0  0  0  0  0
    0.8990   -5.7550   -0.6230 C   0  0  0  0  0  0
    0.3110   -5.3150   -1.4270 H   0  0  0  0  0  0
    1.0290   -7.1450   -0.5630 C   0  0  0  0  0  0
    0.5450   -7.7550   -1.3200 H   0  0  0  0  0  0
    1.7740   -7.7190    0.4630 C   0  0  0  0  0  0
    1.9280   -9.0730    0.5570 O   0  0  0  0  0  0
    1.4180   -9.4930   -0.1550 H   0  0  0  0  0  0
    2.3870   -6.9300    1.4300 C   0  0  0  0  0  0
    2.9570   -7.4100    2.2190 H   0  0  0  0  0  0
    2.2510   -5.5430    1.3660 C   0  0  0  0  0  0
    2.8360   -4.7590    2.3250 O   0  0  0  0  0  0
    3.2600   -5.3280    2.9880 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 17  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4  9  2  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
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 34  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
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 41 45  2  0  0  0
 41 54  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 52  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
49

> <s_m_entry_name>
CamMedNP_druglike.49

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   436.460

> <r_qp_dipole>
     1.665

> <r_qp_SASA>
   718.935

> <r_qp_FOSA>
   267.541

> <r_qp_FISA>
   189.379

> <r_qp_PISA>
   262.015

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1316.796

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0021050

> <r_qp_ACxDN^.5/SA>
   0.0149370

> <r_qp_glob>
   0.8081410

> <r_qp_QPpolrz>
    43.910

> <r_qp_QPlogPC16>
    14.338

> <r_qp_QPlogPoct>
    22.468

> <r_qp_QPlogPw>
    13.256

> <r_qp_QPlogPo/w>
     3.626

> <r_qp_QPlogS>
    -5.581

> <r_qp_CIQPlogS>
    -6.586

> <r_qp_QPlogHERG>
    -5.886

> <r_qp_QPPCaco>
   158.495

> <r_qp_QPlogBB>
    -1.852

> <r_qp_QPPMDCK>
    67.556

> <r_qp_QPlogKp>
    -3.319

> <r_qp_IP(eV)>
     8.808

> <r_qp_EA(eV)>
     0.686

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.536

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.550

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   113.794

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.00055

$$$$
JW_UY_071
                    3D
 Structure written by MMmdl.
 60 63  0  0  1  0            999 V2000
    1.1500    0.9270    0.0640 C   0  0  0  0  0  0
    2.4860    1.6200    0.1730 C   0  0  0  0  0  0
    3.1600    1.2420   -0.6050 H   0  0  0  0  0  0
    2.9180    1.3720    1.1500 H   0  0  0  0  0  0
   -0.0450    1.6540    0.1370 C   0  0  0  0  0  0
   -0.0850    3.0100    0.3380 O   0  0  0  0  0  0
   -1.2910    1.0110   -0.0110 C   0  0  0  0  0  0
   -2.5720    1.8280   -0.0170 C   0  0  0  0  0  0
   -3.2130    1.8910    1.3430 C   0  0  0  0  0  0
   -2.5510    2.2780    2.1200 H   0  0  0  0  0  0
   -4.4680    1.5500    1.6960 C   0  0  0  0  0  0
   -4.9200    1.6880    3.1270 C   0  0  0  0  0  0
   -5.7660    2.3810    3.1930 H   0  0  0  0  0  0
   -4.1280    2.0690    3.7810 H   0  0  0  0  0  0
   -5.2350    0.7160    3.5200 H   0  0  0  0  0  0
   -5.5300    1.0290    0.7670 C   0  0  0  0  0  0
   -6.4100    1.6810    0.7990 H   0  0  0  0  0  0
   -5.8360    0.0230    1.0730 H   0  0  0  0  0  0
   -5.2110    0.9710   -0.2750 H   0  0  0  0  0  0
   -3.2390    1.4240   -0.7840 H   0  0  0  0  0  0
   -2.3720    2.8530   -0.3520 H   0  0  0  0  0  0
   -1.3190   -0.3930   -0.1360 C   0  0  0  0  0  0
   -2.5260   -1.0320   -0.2370 O   0  0  0  0  0  0
   -3.1800   -0.5630    0.3070 H   0  0  0  0  0  0
   -0.1340   -1.1400   -0.1700 C   0  0  0  0  0  0
    1.0940   -0.4690   -0.0990 C   0  0  0  0  0  0
   -0.1190   -2.6260   -0.2180 C   0  0  0  0  0  0
   -1.1560   -3.2810   -0.1420 O   0  0  0  0  0  0
    1.2460   -3.2980   -0.2700 C   0  0  1  0  0  0
    1.2720   -4.6300   -1.0060 C   0  0  0  0  0  0
    1.5040   -3.4510    0.7860 H   0  0  0  0  0  0
    2.2380   -2.3340   -0.8990 C   0  0  0  0  0  0
    1.9980   -2.0980   -1.9450 H   0  0  0  0  0  0
    3.2470   -2.7630   -0.8960 H   0  0  0  0  0  0
    2.3010   -1.1250   -0.1400 O   0  0  0  0  0  0
    0.5530   -4.8200   -2.2000 C   0  0  0  0  0  0
   -0.0700   -4.0240   -2.6050 H   0  0  0  0  0  0
    0.6040   -6.0360   -2.8860 C   0  0  0  0  0  0
    0.0280   -6.1540   -3.7990 H   0  0  0  0  0  0
    1.3880   -7.0700   -2.3880 C   0  0  0  0  0  0
    1.4660   -8.2740   -3.0270 O   0  0  0  0  0  0
    0.8770   -8.2530   -3.7990 H   0  0  0  0  0  0
    2.1240   -6.9080   -1.2210 C   0  0  0  0  0  0
    2.7320   -7.7310   -0.8620 H   0  0  0  0  0  0
    2.0660   -5.6910   -0.5400 C   0  0  0  0  0  0
    2.8050   -5.5170    0.5980 O   0  0  0  0  0  0
    3.2770   -6.3440    0.7970 H   0  0  0  0  0  0
    2.3600    3.1340    0.0330 C   0  0  1  0  0  0
    2.3000    3.4420   -1.3670 O   0  0  0  0  0  0
    2.4450    4.3960   -1.4750 H   0  0  0  0  0  0
    3.2740    3.6040    0.4150 H   0  0  0  0  0  0
    1.1190    3.6560    0.7870 C   0  0  0  0  0  0
    0.9040    5.1530    0.5080 C   0  0  0  0  0  0
    0.6590    5.3330   -0.5450 H   0  0  0  0  0  0
    1.7880    5.7430    0.7710 H   0  0  0  0  0  0
    0.0500    5.5370    1.0800 H   0  0  0  0  0  0
    1.2440    3.4720    2.3110 C   0  0  0  0  0  0
    0.3560    3.8610    2.8220 H   0  0  0  0  0  0
    2.1250    3.9910    2.7030 H   0  0  0  0  0  0
    1.3130    2.4170    2.5970 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 48  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 22  2  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  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
 25 27  1  0  0  0
 26 35  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 30 36  2  0  0  0
 30 45  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 48 52  1  0  0  0
 49 50  1  0  0  0
 52 53  1  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
M  END
> <s_m_entry_id>
50

> <s_m_entry_name>
CamMedNP_druglike.50

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   440.492

> <r_qp_dipole>
     4.866

> <r_qp_SASA>
   717.044

> <r_qp_FOSA>
   392.058

> <r_qp_FISA>
   182.949

> <r_qp_PISA>
   142.037

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1333.964

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.450

> <r_qp_dip^2/V>
   0.0177500

> <r_qp_ACxDN^.5/SA>
   0.0155800

> <r_qp_glob>
   0.8173010

> <r_qp_QPpolrz>
    44.735

> <r_qp_QPlogPC16>
    13.583

> <r_qp_QPlogPoct>
    22.994

> <r_qp_QPlogPw>
    13.079

> <r_qp_QPlogPo/w>
     3.548

> <r_qp_QPlogS>
    -5.804

> <r_qp_CIQPlogS>
    -6.315

> <r_qp_QPlogHERG>
    -5.166

> <r_qp_QPPCaco>
   182.389

> <r_qp_QPlogBB>
    -1.624

> <r_qp_QPPMDCK>
    78.628

> <r_qp_QPlogKp>
    -3.815

> <r_qp_IP(eV)>
     8.916

> <r_qp_EA(eV)>
     0.154

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.632

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.189

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   117.417

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000106

$$$$
ZTF_UY_197
                    3D
 Structure written by MMmdl.
 60 63  0  0  1  0            999 V2000
    1.5580    0.2550   -0.4020 C   0  0  0  0  0  0
    0.2310    0.7160   -0.4700 C   0  0  0  0  0  0
   -0.0710    2.1990   -0.3630 C   0  0  0  0  0  0
   -0.0750    2.8760   -1.7070 C   0  0  0  0  0  0
   -0.8810    2.5400   -2.3610 H   0  0  0  0  0  0
    0.7680    3.8180   -2.1720 C   0  0  0  0  0  0
    1.9310    4.3990   -1.4170 C   0  0  0  0  0  0
    2.0410    4.0040   -0.4060 H   0  0  0  0  0  0
    1.8170    5.4850   -1.3300 H   0  0  0  0  0  0
    2.8650    4.1940   -1.9510 H   0  0  0  0  0  0
    0.5980    4.3740   -3.5620 C   0  0  0  0  0  0
    1.4960    4.1830   -4.1590 H   0  0  0  0  0  0
    0.4320    5.4560   -3.5200 H   0  0  0  0  0  0
   -0.2520    3.9280   -4.0890 H   0  0  0  0  0  0
    0.6210    2.6660    0.3440 H   0  0  0  0  0  0
   -1.0540    2.3490    0.1030 H   0  0  0  0  0  0
   -0.8120   -0.2200   -0.6620 C   0  0  0  0  0  0
   -0.5410   -1.5880   -0.8090 C   0  0  0  0  0  0
    0.7880   -2.0210   -0.7250 C   0  0  0  0  0  0
    1.0460   -3.3660   -0.8520 O   0  0  0  0  0  0
    2.0290   -3.4820   -0.8070 H   0  0  0  0  0  0
    1.8300   -1.1060   -0.5320 C   0  0  0  0  0  0
   -2.0830    0.2940   -0.7130 O   0  0  0  0  0  0
   -3.1820   -0.6220   -0.5610 C   0  0  0  0  0  0
   -3.3770   -0.9190    0.9380 C   0  0  0  0  0  0
   -2.5000   -1.3990    1.3830 H   0  0  0  0  0  0
   -4.2440   -1.5670    1.1060 H   0  0  0  0  0  0
   -3.5270    0.0110    1.5000 H   0  0  0  0  0  0
   -4.4190    0.1440   -1.0570 C   0  0  0  0  0  0
   -4.5960    1.0370   -0.4440 H   0  0  0  0  0  0
   -5.3190   -0.4780   -1.0260 H   0  0  0  0  0  0
   -4.2780    0.5110   -2.0800 H   0  0  0  0  0  0
   -1.6490   -2.5850   -1.0290 C   0  0  0  0  0  0
   -2.9760   -1.9140   -1.3820 C   0  0  2  0  0  0
   -2.9860   -1.6590   -2.7940 O   0  0  0  0  0  0
   -3.9040   -1.4820   -3.0630 H   0  0  0  0  0  0
   -3.7900   -2.6250   -1.1960 H   0  0  0  0  0  0
   -1.3680   -3.2760   -1.8330 H   0  0  0  0  0  0
   -1.7670   -3.1650   -0.1060 H   0  0  0  0  0  0
    3.2310   -1.5690   -0.5240 C   0  0  0  0  0  0
    3.4400   -2.7720   -0.6680 O   0  0  0  0  0  0
    4.2960   -0.4970   -0.4430 C   0  0  2  0  0  0
    4.4200   -0.1510   -1.4800 H   0  0  0  0  0  0
    5.6320   -0.9970    0.0700 C   0  0  0  0  0  0
    3.7330    0.6630    0.3740 C   0  0  0  0  0  0
    3.4900    0.4000    1.4100 H   0  0  0  0  0  0
    4.4600    1.4820    0.4180 H   0  0  0  0  0  0
    2.5510    1.1900   -0.2430 O   0  0  0  0  0  0
    6.7470   -0.9650   -0.7870 C   0  0  0  0  0  0
    6.6490   -0.5880   -1.8030 H   0  0  0  0  0  0
    7.9980   -1.4160   -0.3570 C   0  0  0  0  0  0
    8.8390   -1.3780   -1.0430 H   0  0  0  0  0  0
    8.1420   -1.9040    0.9360 C   0  0  0  0  0  0
    9.3460   -2.3520    1.3980 O   0  0  0  0  0  0
    9.9960   -2.2920    0.6790 H   0  0  0  0  0  0
    7.0570   -1.9520    1.8040 C   0  0  0  0  0  0
    7.2020   -2.3420    2.8070 H   0  0  0  0  0  0
    5.8110   -1.5010    1.3670 C   0  0  0  0  0  0
    4.7380   -1.5490    2.2130 O   0  0  0  0  0  0
    5.0160   -1.9630    3.0470 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 34  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 33 39  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 44 49  2  0  0  0
 44 58  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
 53 56  1  0  0  0
 54 55  1  0  0  0
 56 57  1  0  0  0
 56 58  2  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
M  END
> <s_m_entry_id>
51

> <s_m_entry_name>
CamMedNP_druglike.51

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   440.492

> <r_qp_dipole>
     2.760

> <r_qp_SASA>
   718.843

> <r_qp_FOSA>
   385.132

> <r_qp_FISA>
   181.789

> <r_qp_PISA>
   151.922

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1334.451

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.450

> <r_qp_dip^2/V>
   0.0057100

> <r_qp_ACxDN^.5/SA>
   0.0155410

> <r_qp_glob>
   0.8154540

> <r_qp_QPpolrz>
    44.849

> <r_qp_QPlogPC16>
    13.653

> <r_qp_QPlogPoct>
    22.871

> <r_qp_QPlogPw>
    13.143

> <r_qp_QPlogPo/w>
     3.569

> <r_qp_QPlogS>
    -5.834

> <r_qp_CIQPlogS>
    -6.315

> <r_qp_QPlogHERG>
    -5.243

> <r_qp_QPPCaco>
   187.066

> <r_qp_QPlogBB>
    -1.621

> <r_qp_QPPMDCK>
    80.809

> <r_qp_QPlogKp>
    -3.759

> <r_qp_IP(eV)>
     8.701

> <r_qp_EA(eV)>
     0.307

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.631

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.509

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   114.583

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000113

$$$$
AN_UY_062_1
                    3D
 Structure written by MMmdl.
 58 61  0  0  1  0            999 V2000
    1.1400    0.5720   -0.2790 C   0  0  0  0  0  0
    0.0200    1.3980   -0.4840 C   0  0  0  0  0  0
    0.1350    2.9140   -0.3990 C   0  0  0  0  0  0
    0.0010    3.5980   -1.7760 C   0  0  1  0  0  0
    0.6410    3.0640   -2.4910 H   0  0  0  0  0  0
   -1.3650    3.4300   -2.2060 O   0  0  0  0  0  0
   -1.4190    3.7510   -3.1280 H   0  0  0  0  0  0
    0.4070    5.1020   -1.7550 C   0  0  0  0  0  0
    1.7650    5.2240   -1.3150 O   0  0  0  0  0  0
    2.3450    4.8080   -1.9770 H   0  0  0  0  0  0
    0.3220    5.7180   -3.1580 C   0  0  0  0  0  0
    0.7390    6.7320   -3.1620 H   0  0  0  0  0  0
   -0.7070    5.7720   -3.5250 H   0  0  0  0  0  0
    0.9160    5.1390   -3.8740 H   0  0  0  0  0  0
   -0.4550    5.9270   -0.7940 C   0  0  0  0  0  0
   -0.3210    5.6010    0.2430 H   0  0  0  0  0  0
   -1.5180    5.8690   -1.0460 H   0  0  0  0  0  0
   -0.1550    6.9820   -0.8160 H   0  0  0  0  0  0
    1.0800    3.1970    0.0760 H   0  0  0  0  0  0
   -0.6540    3.2610    0.2800 H   0  0  0  0  0  0
   -1.2170    0.7820   -0.7380 C   0  0  0  0  0  0
   -2.3280    1.5480   -1.0030 O   0  0  0  0  0  0
   -2.0260    2.3760   -1.4640 H   0  0  0  0  0  0
   -1.3580   -0.6160   -0.7380 C   0  0  0  0  0  0
   -0.2300   -1.4200   -0.5180 C   0  0  0  0  0  0
    1.0260   -0.8260   -0.2990 C   0  0  0  0  0  0
    2.2540   -1.6290   -0.0890 C   0  0  0  0  0  0
    2.2640   -2.8520   -0.1720 O   0  0  0  0  0  0
    3.5050   -0.8890    0.2230 C   0  0  0  0  0  0
    4.7820   -1.5680    0.5050 C   0  0  0  0  0  0
    3.4450    0.4450    0.2010 C   0  0  0  0  0  0
    4.2940    1.0940    0.3850 H   0  0  0  0  0  0
    2.3410    1.2070   -0.0620 O   0  0  0  0  0  0
    5.3160   -2.4860   -0.4120 C   0  0  0  0  0  0
    4.7840   -2.7140   -1.3340 H   0  0  0  0  0  0
    6.5330   -3.1250   -0.1550 C   0  0  0  0  0  0
    6.9240   -3.8300   -0.8820 H   0  0  0  0  0  0
    7.2170   -2.8460    1.0240 C   0  0  0  0  0  0
    8.4070   -3.4470    1.3150 O   0  0  0  0  0  0
    8.6190   -4.0740    0.6040 H   0  0  0  0  0  0
    6.7020   -1.9440    1.9480 C   0  0  0  0  0  0
    7.2430   -1.7400    2.8670 H   0  0  0  0  0  0
    5.4870   -1.3060    1.6900 C   0  0  0  0  0  0
    5.0920   -0.6100    2.4270 H   0  0  0  0  0  0
   -2.6580   -1.2420   -0.9580 C   0  0  0  0  0  0
   -3.5420   -0.6210   -1.0570 H   0  0  0  0  0  0
   -1.5070   -3.4530   -0.9280 C   0  0  0  0  0  0
   -2.7220   -2.5710   -1.0520 C   0  0  0  0  0  0
   -3.6810   -3.0460   -1.2420 H   0  0  0  0  0  0
   -0.3170   -2.7850   -0.4720 O   0  0  0  0  0  0
   -1.1800   -4.0820   -2.2870 C   0  0  0  0  0  0
   -0.9330   -3.3120   -3.0270 H   0  0  0  0  0  0
   -2.0150   -4.6750   -2.6760 H   0  0  0  0  0  0
   -0.3000   -4.7320   -2.2150 H   0  0  0  0  0  0
   -1.7860   -4.5580    0.0980 C   0  0  0  0  0  0
   -0.9140   -5.2130    0.2140 H   0  0  0  0  0  0
   -2.6450   -5.1760   -0.1850 H   0  0  0  0  0  0
   -1.9820   -4.1300    1.0890 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  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 11  1  0  0  0
  8 15  1  0  0  0
  9 10  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
 15 18  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
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 30 34  2  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 48  2  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 47 51  1  0  0  0
 47 55  1  0  0  0
 48 49  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
M  END
> <s_m_entry_id>
52

> <s_m_entry_name>
CamMedNP_druglike.52

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   438.476

> <r_qp_dipole>
     8.098

> <r_qp_SASA>
   735.166

> <r_qp_FOSA>
   312.487

> <r_qp_FISA>
   155.878

> <r_qp_PISA>
   266.801

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1334.335

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     7.200

> <r_qp_dip^2/V>
   0.0491520

> <r_qp_ACxDN^.5/SA>
   0.0195870

> <r_qp_glob>
   0.7973020

> <r_qp_QPpolrz>
    44.657

> <r_qp_QPlogPC16>
    14.557

> <r_qp_QPlogPoct>
    25.168

> <r_qp_QPlogPw>
    15.549

> <r_qp_QPlogPo/w>
     3.397

> <r_qp_QPlogS>
    -5.428

> <r_qp_CIQPlogS>
    -6.161

> <r_qp_QPlogHERG>
    -6.084

> <r_qp_QPPCaco>
   329.390

> <r_qp_QPlogBB>
    -1.553

> <r_qp_QPPMDCK>
   148.954

> <r_qp_QPlogKp>
    -2.684

> <r_qp_IP(eV)>
     8.578

> <r_qp_EA(eV)>
     0.348

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.336

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.897

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.640

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.003386

$$$$
ZTF_UY_195_1
                    3D
 Structure written by MMmdl.
 58 61  0  0  1  0            999 V2000
    1.3930    0.5760   -0.1480 C   0  0  0  0  0  0
    0.1480    1.2300   -0.1930 C   0  0  0  0  0  0
    0.0220    2.7240   -0.0330 C   0  0  0  0  0  0
    0.1680    3.4500   -1.3430 C   0  0  0  0  0  0
   -0.6400    3.2450   -2.0470 H   0  0  0  0  0  0
    1.1410    4.3000   -1.7240 C   0  0  0  0  0  0
    2.3260    4.7010   -0.8910 C   0  0  0  0  0  0
    2.3450    4.2390    0.0980 H   0  0  0  0  0  0
    2.3310    5.7860   -0.7430 H   0  0  0  0  0  0
    3.2540    4.4190   -1.3990 H   0  0  0  0  0  0
    1.1080    4.9340   -3.0910 C   0  0  0  0  0  0
    2.0030    4.6600   -3.6580 H   0  0  0  0  0  0
    1.0720    6.0250   -3.0020 H   0  0  0  0  0  0
    0.2360    4.6200   -3.6760 H   0  0  0  0  0  0
    0.7280    3.0720    0.7270 H   0  0  0  0  0  0
   -0.9640    2.9680    0.3850 H   0  0  0  0  0  0
   -0.9700    0.4360   -0.4270 C   0  0  0  0  0  0
   -0.8900   -0.9380   -0.6110 C   0  0  0  0  0  0
    0.3300   -1.5770   -0.5670 C   0  0  0  0  0  0
    0.3790   -2.9280   -0.7680 O   0  0  0  0  0  0
    1.3290   -3.1980   -0.6970 H   0  0  0  0  0  0
    1.4770   -0.8130   -0.3260 C   0  0  0  0  0  0
   -2.2540    0.9160   -0.5260 O   0  0  0  0  0  0
   -3.0900   -0.2800   -0.4910 C   0  0  1  0  0  0
   -4.3560   -0.0300   -1.3440 C   0  0  0  0  0  0
   -5.0740    1.0660   -0.7500 O   0  0  0  0  0  0
   -4.4250    1.7840   -0.6240 H   0  0  0  0  0  0
   -5.2920   -1.2380   -1.3230 C   0  0  0  0  0  0
   -4.8470   -2.1120   -1.8090 H   0  0  0  0  0  0
   -6.2370   -1.0070   -1.8300 H   0  0  0  0  0  0
   -5.5540   -1.5080   -0.2940 H   0  0  0  0  0  0
   -4.0450    0.3800   -2.7880 C   0  0  0  0  0  0
   -3.5380   -0.4130   -3.3440 H   0  0  0  0  0  0
   -3.4220    1.2810   -2.8220 H   0  0  0  0  0  0
   -4.9680    0.6320   -3.3230 H   0  0  0  0  0  0
   -3.3910   -0.3910    0.5620 H   0  0  0  0  0  0
   -2.2330   -1.4840   -0.9080 C   0  0  0  0  0  0
   -2.3100   -1.7200   -1.9720 H   0  0  0  0  0  0
   -2.4790   -2.3710   -0.3160 H   0  0  0  0  0  0
    2.7900   -1.4630   -0.2650 C   0  0  0  0  0  0
    2.8560   -2.6770   -0.4520 O   0  0  0  0  0  0
    3.9590   -0.6080    0.0270 C   0  0  0  0  0  0
    5.3190   -1.1570    0.1600 C   0  0  0  0  0  0
    3.7280    0.7040    0.1590 C   0  0  0  0  0  0
    4.5030    1.4330    0.3670 H   0  0  0  0  0  0
    2.5140    1.3400    0.0720 O   0  0  0  0  0  0
    5.8730   -1.8920   -0.9010 C   0  0  0  0  0  0
    5.3050   -2.0540   -1.8150 H   0  0  0  0  0  0
    7.1590   -2.4320   -0.8010 C   0  0  0  0  0  0
    7.5610   -2.9960   -1.6370 H   0  0  0  0  0  0
    7.8940   -2.2380    0.3640 C   0  0  0  0  0  0
    9.1530   -2.7480    0.5020 O   0  0  0  0  0  0
    9.3720   -3.2540   -0.2970 H   0  0  0  0  0  0
    7.3680   -1.5180    1.4310 C   0  0  0  0  0  0
    7.9650   -1.3900    2.3280 H   0  0  0  0  0  0
    6.0830   -0.9840    1.3260 C   0  0  0  0  0  0
    5.5480   -0.2880    2.3790 O   0  0  0  0  0  0
    6.1790   -0.2940    3.1170 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 32  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 43 47  2  0  0  0
 43 56  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 51 52  1  0  0  0
 51 54  1  0  0  0
 52 53  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
 56 57  1  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
53

> <s_m_entry_name>
CamMedNP_druglike.53

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   438.476

> <r_qp_dipole>
     5.097

> <r_qp_SASA>
   735.515

> <r_qp_FOSA>
   352.739

> <r_qp_FISA>
   200.416

> <r_qp_PISA>
   182.359

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1338.869

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0194000

> <r_qp_ACxDN^.5/SA>
   0.0123630

> <r_qp_glob>
   0.7987280

> <r_qp_QPpolrz>
    44.032

> <r_qp_QPlogPC16>
    14.086

> <r_qp_QPlogPoct>
    22.127

> <r_qp_QPlogPw>
    11.893

> <r_qp_QPlogPo/w>
     3.948

> <r_qp_QPlogS>
    -6.135

> <r_qp_CIQPlogS>
    -6.849

> <r_qp_QPlogHERG>
    -5.658

> <r_qp_QPPCaco>
   124.553

> <r_qp_QPlogBB>
    -2.013

> <r_qp_QPPMDCK>
    52.064

> <r_qp_QPlogKp>
    -3.803

> <r_qp_IP(eV)>
     8.933

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.742

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.566

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   120.902

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
5.1e-05

$$$$
OTH_AS_003_1
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    1.5050    1.3200   -0.3630 C   0  0  0  0  0  0
    0.3590    2.1270   -0.4360 C   0  0  0  0  0  0
   -0.8860    1.5820   -0.7850 C   0  0  0  0  0  0
   -2.1270    2.4500   -0.8300 C   0  0  0  0  0  0
   -2.5240    2.8060   -2.2380 C   0  0  0  0  0  0
   -1.7310    3.2950   -2.8060 H   0  0  0  0  0  0
   -3.7100    2.6100   -2.8480 C   0  0  0  0  0  0
   -4.9290    1.9910   -2.2220 C   0  0  0  0  0  0
   -4.7950    1.7250   -1.1720 H   0  0  0  0  0  0
   -5.2040    1.0780   -2.7600 H   0  0  0  0  0  0
   -5.7730    2.6880   -2.2730 H   0  0  0  0  0  0
   -3.9080    3.0400   -4.2800 C   0  0  0  0  0  0
   -4.1790    2.1780   -4.8990 H   0  0  0  0  0  0
   -3.0050    3.4860   -4.7110 H   0  0  0  0  0  0
   -4.7100    3.7820   -4.3470 H   0  0  0  0  0  0
   -1.9680    3.3830   -0.2770 H   0  0  0  0  0  0
   -2.9210    1.9360   -0.2800 H   0  0  0  0  0  0
   -0.9280    0.2080   -1.0840 C   0  0  0  0  0  0
    0.4420    3.4720   -0.1620 O   0  0  0  0  0  0
   -2.0730   -0.4310   -1.4720 O   0  0  0  0  0  0
   -2.7200    0.2280   -1.7740 H   0  0  0  0  0  0
    1.3850    3.6700    0.0660 H   0  0  0  0  0  0
    0.2120   -0.5960   -1.0010 C   0  0  0  0  0  0
    0.1380   -1.6560   -1.2300 H   0  0  0  0  0  0
    1.4340   -0.0380   -0.6390 C   0  0  0  0  0  0
    2.5100   -0.8860   -0.5800 O   0  0  0  0  0  0
    3.7340   -0.3650   -0.2260 C   0  0  0  0  0  0
    3.9470    0.9870    0.0640 C   0  0  0  0  0  0
    2.8020    1.8900    0.0070 C   0  0  0  0  0  0
    2.8680    3.0920    0.2510 O   0  0  0  0  0  0
    4.7930   -1.2860   -0.1590 C   0  0  0  0  0  0
    4.5990   -2.3320   -0.3830 H   0  0  0  0  0  0
    6.0690   -0.8540    0.1990 C   0  0  0  0  0  0
    7.1140   -1.7240    0.2840 O   0  0  0  0  0  0
    6.2640    0.4900    0.4670 C   0  0  0  0  0  0
    7.4600    1.0480    0.8430 O   0  0  0  0  0  0
    6.7950   -2.6150    0.0660 H   0  0  0  0  0  0
    5.2240    1.4080    0.4020 C   0  0  0  0  0  0
    5.7320    2.7390    0.8120 C   0  0  0  0  0  0
    5.4070    2.9590    1.8340 H   0  0  0  0  0  0
    5.4310    3.5490    0.1420 H   0  0  0  0  0  0
    7.2460    2.4820    0.7100 C   0  0  1  0  0  0
    7.5980    2.7620   -0.2940 H   0  0  0  0  0  0
    8.0950    3.2160    1.7740 C   0  0  0  0  0  0
    9.5840    2.8840    1.6170 C   0  0  0  0  0  0
   10.1790    3.3940    2.3850 H   0  0  0  0  0  0
    9.9610    3.1830    0.6340 H   0  0  0  0  0  0
    9.7720    1.8130    1.7510 H   0  0  0  0  0  0
    7.6990    2.7810    3.0810 O   0  0  0  0  0  0
    7.7150    1.8050    3.0650 H   0  0  0  0  0  0
    7.8940    4.7310    1.7110 C   0  0  0  0  0  0
    6.8580    5.0070    1.9330 H   0  0  0  0  0  0
    8.1580    5.1310    0.7260 H   0  0  0  0  0  0
    8.5080    5.2370    2.4650 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 18  2  0  0  0
  4  5  1  0  0  0
  4 16  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 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  1  0  0  0
 12 15  1  0  0  0
 18 20  1  0  0  0
 18 23  1  0  0  0
 19 22  1  0  0  0
 20 21  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
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 38  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 35 38  2  0  0  0
 36 42  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 44 49  1  0  0  0
 44 51  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
M  END
> <s_m_entry_id>
54

> <s_m_entry_name>
CamMedNP_druglike.54

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   412.438

> <r_qp_dipole>
     3.916

> <r_qp_SASA>
   694.724

> <r_qp_FOSA>
   371.119

> <r_qp_FISA>
   177.945

> <r_qp_PISA>
   145.661

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1247.232

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0122950

> <r_qp_ACxDN^.5/SA>
   0.0130890

> <r_qp_glob>
   0.8065860

> <r_qp_QPpolrz>
    40.657

> <r_qp_QPlogPC16>
    12.791

> <r_qp_QPlogPoct>
    20.715

> <r_qp_QPlogPw>
    11.613

> <r_qp_QPlogPo/w>
     3.495

> <r_qp_QPlogS>
    -5.597

> <r_qp_CIQPlogS>
    -6.209

> <r_qp_QPlogHERG>
    -5.356

> <r_qp_QPPCaco>
   203.447

> <r_qp_QPlogBB>
    -1.682

> <r_qp_QPPMDCK>
    88.484

> <r_qp_QPlogKp>
    -3.614

> <r_qp_IP(eV)>
     8.960

> <r_qp_EA(eV)>
     0.976

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.550

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.728

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   120.310

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000254

$$$$
BNG_UY_175_1
                    3D
 Structure written by MMmdl.
 35 36  0  0  1  0            999 V2000
    1.1900    0.7640   -0.0550 C   0  0  0  0  0  0
    2.1060    1.3390    0.0610 H   0  0  0  0  0  0
    0.0160    1.4420   -0.4040 C   0  0  0  0  0  0
    0.0500    2.5200   -0.5340 H   0  0  0  0  0  0
   -1.1670    0.7300   -0.5850 C   0  0  0  0  0  0
   -2.3200    1.3810   -0.9270 O   0  0  0  0  0  0
   -2.1370    2.3320   -0.9800 H   0  0  0  0  0  0
   -1.1790   -0.6550   -0.4250 C   0  0  0  0  0  0
   -2.3460   -1.3450   -0.6120 O   0  0  0  0  0  0
   -2.1740   -2.2920   -0.4870 H   0  0  0  0  0  0
   -0.0090   -1.3340   -0.0760 C   0  0  0  0  0  0
   -0.0220   -2.4140    0.0480 H   0  0  0  0  0  0
    1.1860   -0.6260    0.1260 C   0  0  0  0  0  0
    2.4020   -1.3790    0.4620 C   0  0  0  0  0  0
    2.4830   -2.3600   -0.0020 H   0  0  0  0  0  0
    3.3500   -0.9340    1.2930 C   0  0  0  0  0  0
    3.2810    0.0320    1.7790 H   0  0  0  0  0  0
    4.5690   -1.6870    1.6490 C   0  0  0  0  0  0
    4.5700   -2.9440    1.0710 O   0  0  0  0  0  0
    5.7460   -3.6490    1.3290 C   0  0  0  0  0  0
    5.4180   -1.2100    2.3910 O   0  0  0  0  0  0
    5.7410   -4.6020    2.3450 C   0  0  0  0  0  0
    4.8470   -4.7700    2.9380 H   0  0  0  0  0  0
    6.9020   -5.3350    2.5950 C   0  0  0  0  0  0
    6.9020   -6.0740    3.3950 H   0  0  0  0  0  0
    8.0540   -5.1200    1.8240 C   0  0  0  0  0  0
    8.0420   -4.1720    0.7900 C   0  0  0  0  0  0
    8.9300   -4.0110    0.1860 H   0  0  0  0  0  0
    6.8810   -3.4430    0.5420 C   0  0  0  0  0  0
    6.8300   -2.5240   -0.4680 O   0  0  0  0  0  0
    7.7050   -2.4640   -0.8870 H   0  0  0  0  0  0
    9.2470   -5.9140    2.1300 C   0  0  0  0  0  0
    9.3260   -6.7680    2.9980 O   0  0  0  0  0  0
   10.2960   -5.6080    1.3420 O   0  0  0  0  0  0
   11.0200   -6.1950    1.6460 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  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 11  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  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 21  2  0  0  0
 19 20  1  0  0  0
 20 22  2  0  0  0
 20 29  1  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
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
55

> <s_m_entry_name>
CamMedNP_druglike.55

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   316.267

> <r_qp_dipole>
     3.281

> <r_qp_SASA>
   572.925

> <r_qp_FOSA>
    27.673

> <r_qp_FISA>
   290.591

> <r_qp_PISA>
   254.662

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   961.057

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0112020

> <r_qp_ACxDN^.5/SA>
   0.0235630

> <r_qp_glob>
   0.8220540

> <r_qp_QPpolrz>
    29.603

> <r_qp_QPlogPC16>
    11.797

> <r_qp_QPlogPoct>
    19.783

> <r_qp_QPlogPw>
    15.549

> <r_qp_QPlogPo/w>
     0.926

> <r_qp_QPlogS>
    -2.986

> <r_qp_CIQPlogS>
    -3.601

> <r_qp_QPlogHERG>
    -3.818

> <r_qp_QPPCaco>
     4.404

> <r_qp_QPlogBB>
    -2.786

> <r_qp_QPPMDCK>
     1.787

> <r_qp_QPlogKp>
    -5.210

> <r_qp_IP(eV)>
     8.983

> <r_qp_EA(eV)>
     0.801

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.616

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    43.891

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   149.183

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.002012

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    2.5610   -0.7960    2.7620 C   0  0  0  0  0  0
    1.9130   -1.2700    1.6020 C   0  0  0  0  0  0
    1.7820   -0.5230    0.4500 O   0  0  0  0  0  0
    2.2910    0.7480    0.4140 C   0  0  0  0  0  0
    2.9600    1.3270    1.4810 C   0  0  0  0  0  0
    3.1250    0.5580    2.7150 C   0  0  0  0  0  0
    3.7310    1.1020    3.6350 O   0  0  0  0  0  0
    2.1240    1.4880   -0.7620 C   0  0  0  0  0  0
    1.4550    0.9230   -1.8130 O   0  0  0  0  0  0
    1.4220    1.5550   -2.5510 H   0  0  0  0  0  0
    2.6260    2.7880   -0.8690 C   0  0  0  0  0  0
    2.5010    3.3680   -1.7790 H   0  0  0  0  0  0
    3.3030    3.3590    0.2100 C   0  0  0  0  0  0
    3.6980    4.3680    0.1390 H   0  0  0  0  0  0
    3.4660    2.6270    1.3800 C   0  0  0  0  0  0
    4.1340    3.2240    2.4180 O   0  0  0  0  0  0
    4.1540    2.5640    3.1580 H   0  0  0  0  0  0
    2.6460   -1.6050    3.9040 C   0  0  0  0  0  0
    3.2360   -1.1520    5.0450 O   0  0  0  0  0  0
    3.1580   -1.8110    5.7540 H   0  0  0  0  0  0
    2.1090   -2.8810    3.8560 C   0  0  0  0  0  0
    1.4830   -3.3380    2.7060 C   0  0  0  0  0  0
    1.3480   -2.5610    1.5640 C   0  0  0  0  0  0
    0.6700   -3.1120    0.3330 C   0  0  0  0  0  0
    1.6290   -3.8630   -0.5520 C   0  0  0  0  0  0
    2.0590   -4.7460   -0.0800 H   0  0  0  0  0  0
    1.9930   -3.5840   -1.8190 C   0  0  0  0  0  0
    1.5000   -2.4200   -2.6320 C   0  0  0  0  0  0
    0.7510   -1.8140   -2.1200 H   0  0  0  0  0  0
    1.0430   -2.7780   -3.5610 H   0  0  0  0  0  0
    2.3360   -1.7630   -2.8910 H   0  0  0  0  0  0
    2.9790   -4.4660   -2.5410 C   0  0  0  0  0  0
    2.5210   -4.8880   -3.4420 H   0  0  0  0  0  0
    3.3240   -5.3000   -1.9220 H   0  0  0  0  0  0
    3.8590   -3.8860   -2.8370 H   0  0  0  0  0  0
    0.1440   -2.3090   -0.1910 H   0  0  0  0  0  0
   -0.1280   -3.8020    0.6350 H   0  0  0  0  0  0
    2.0090   -3.9230    4.9060 C   0  0  0  0  0  0
    1.2290   -3.6480    5.6220 H   0  0  0  0  0  0
    2.9510   -4.1000    5.4320 H   0  0  0  0  0  0
    1.6240   -5.1320    4.0350 C   0  0  1  0  0  0
    0.6540   -6.1260    4.7140 C   0  0  0  0  0  0
    0.2930   -7.2800    3.7700 C   0  0  0  0  0  0
   -0.4110   -7.9690    4.2510 H   0  0  0  0  0  0
    1.1810   -7.8460    3.4720 H   0  0  0  0  0  0
   -0.2090   -6.9170    2.8660 H   0  0  0  0  0  0
   -0.5630   -5.4420    5.0400 O   0  0  0  0  0  0
   -0.8880   -5.0380    4.2130 H   0  0  0  0  0  0
    1.2340   -6.6830    6.0150 C   0  0  0  0  0  0
    1.3970   -5.8900    6.7530 H   0  0  0  0  0  0
    2.1840   -7.1990    5.8420 H   0  0  0  0  0  0
    0.5370   -7.3890    6.4800 H   0  0  0  0  0  0
    2.5340   -5.6640    3.7200 H   0  0  0  0  0  0
    0.9990   -4.6180    2.8250 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  2  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
 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
 18 19  1  0  0  0
 18 21  2  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 42 49  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
M  END
> <s_m_entry_id>
56

> <s_m_entry_name>
CamMedNP_druglike.56

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   412.438

> <r_qp_dipole>
     4.227

> <r_qp_SASA>
   661.067

> <r_qp_FOSA>
   345.562

> <r_qp_FISA>
   169.440

> <r_qp_PISA>
   146.065

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1228.569

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0145450

> <r_qp_ACxDN^.5/SA>
   0.0090920

> <r_qp_glob>
   0.8391750

> <r_qp_QPpolrz>
    39.914

> <r_qp_QPlogPC16>
    12.306

> <r_qp_QPlogPoct>
    18.577

> <r_qp_QPlogPw>
     9.027

> <r_qp_QPlogPo/w>
     4.042

> <r_qp_QPlogS>
    -5.485

> <r_qp_CIQPlogS>
    -6.695

> <r_qp_QPlogHERG>
    -4.831

> <r_qp_QPPCaco>
   244.963

> <r_qp_QPlogBB>
    -1.462

> <r_qp_QPPMDCK>
   108.153

> <r_qp_QPlogKp>
    -3.456

> <r_qp_IP(eV)>
     8.663

> <r_qp_EA(eV)>
     0.829

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.775

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.375

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   115.791

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000473

$$$$
JFA_UY_044_1
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    1.2730    0.7460   -0.0730 C   0  0  0  0  0  0
    0.0440    1.3740   -0.2860 C   0  0  0  0  0  0
   -0.0110    2.4580   -0.2660 H   0  0  0  0  0  0
   -1.0890    0.5960   -0.5280 C   0  0  0  0  0  0
   -2.3060    1.1700   -0.7520 O   0  0  0  0  0  0
   -2.2030    2.1360   -0.7590 H   0  0  0  0  0  0
   -1.0160   -0.7950   -0.5470 C   0  0  0  0  0  0
   -1.9060   -1.3890   -0.7310 H   0  0  0  0  0  0
    0.2070   -1.4140   -0.3160 C   0  0  0  0  0  0
    0.2440   -2.7830   -0.3150 O   0  0  0  0  0  0
    1.1740   -3.0520   -0.1120 H   0  0  0  0  0  0
    1.3470   -0.6440   -0.0770 C   0  0  0  0  0  0
    2.6290   -1.2830    0.2250 C   0  0  0  0  0  0
    2.7090   -2.5080    0.1960 O   0  0  0  0  0  0
    3.7540   -0.3770    0.6350 C   0  0  0  0  0  0
    4.7140   -0.8670    0.4510 H   0  0  0  0  0  0
    3.6540   -0.2180    1.7160 H   0  0  0  0  0  0
    3.6350    0.9540   -0.1080 C   0  0  1  0  0  0
    3.9580    0.9860   -1.6010 C   0  0  0  0  0  0
    4.3710    1.6270    0.3530 H   0  0  0  0  0  0
    2.3500    1.5610    0.1570 O   0  0  0  0  0  0
    4.6230   -0.0590   -2.2700 C   0  0  0  0  0  0
    4.9080   -0.9670   -1.7420 H   0  0  0  0  0  0
    4.9530    0.0330   -3.6370 C   0  0  0  0  0  0
    4.6340    1.1950   -4.3360 C   0  0  0  0  0  0
    3.9690    2.2310   -3.6840 C   0  0  0  0  0  0
    3.6440    3.3710   -4.3650 O   0  0  0  0  0  0
    3.9680    3.2220   -5.2750 H   0  0  0  0  0  0
    3.6400    2.1410   -2.3360 C   0  0  0  0  0  0
    3.1410    2.9830   -1.8610 H   0  0  0  0  0  0
    5.6800   -1.0920   -4.3130 C   0  0  0  0  0  0
    5.2500   -2.0580   -4.0190 H   0  0  0  0  0  0
    6.7240   -1.1050   -3.9760 H   0  0  0  0  0  0
    5.6080   -0.9610   -5.8340 C   0  0  2  0  0  0
    4.6010   -1.2680   -6.1500 H   0  0  0  0  0  0
    6.5470   -1.8680   -6.4130 O   0  0  0  0  0  0
    6.3210   -1.9760   -7.3530 H   0  0  0  0  0  0
    5.8600    0.5010   -6.2710 C   0  0  0  0  0  0
    5.6240    0.6360   -7.7860 C   0  0  0  0  0  0
    5.7080    1.6820   -8.1020 H   0  0  0  0  0  0
    4.6080    0.3180   -8.0490 H   0  0  0  0  0  0
    6.3360    0.0440   -8.3700 H   0  0  0  0  0  0
    7.2900    0.9880   -5.9730 C   0  0  0  0  0  0
    7.5080    0.9850   -4.9010 H   0  0  0  0  0  0
    7.4190    2.0260   -6.3020 H   0  0  0  0  0  0
    8.0410    0.3730   -6.4780 H   0  0  0  0  0  0
    4.9210    1.4090   -5.6590 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 22  2  0  0  0
 19 29  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 31  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 29  2  0  0  0
 27 28  1  0  0  0
 29 30  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
 34 36  1  0  0  0
 34 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
57

> <s_m_entry_name>
CamMedNP_druglike.57

> <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>
-2

> <r_qp_mol_MW>
   372.374

> <r_qp_dipole>
     5.374

> <r_qp_SASA>
   581.083

> <r_qp_FOSA>
   227.484

> <r_qp_FISA>
   218.925

> <r_qp_PISA>
   134.675

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1069.143

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.450

> <r_qp_dip^2/V>
   0.0270100

> <r_qp_ACxDN^.5/SA>
   0.0192260

> <r_qp_glob>
   0.8701960

> <r_qp_QPpolrz>
    35.351

> <r_qp_QPlogPC16>
    11.392

> <r_qp_QPlogPoct>
    20.172

> <r_qp_QPlogPw>
    13.387

> <r_qp_QPlogPo/w>
     1.725

> <r_qp_QPlogS>
    -3.917

> <r_qp_CIQPlogS>
    -4.982

> <r_qp_QPlogHERG>
    -4.275

> <r_qp_QPPCaco>
    83.145

> <r_qp_QPlogBB>
    -1.605

> <r_qp_QPPMDCK>
    33.637

> <r_qp_QPlogKp>
    -4.696

> <r_qp_IP(eV)>
     9.110

> <r_qp_EA(eV)>
     0.530

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.106

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    71.405

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   123.438

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.000908

$$$$
LBS_UY_292
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    1.3760    1.3450   -0.1350 C   0  0  1  0  0  0
    1.8950    1.5600    0.8090 H   0  0  0  0  0  0
    1.8890    2.3470   -1.1760 C   0  0  0  0  0  0
    3.3070    2.2510   -1.2560 O   0  0  0  0  0  0
    3.6080    2.9120   -1.9050 H   0  0  0  0  0  0
    1.6520    3.3730   -0.8790 H   0  0  0  0  0  0
    1.4700    2.1560   -2.1690 H   0  0  0  0  0  0
   -0.1480    1.3230    0.0520 C   0  0  2  0  0  0
   -0.8660    2.6850   -0.0340 C   0  0  0  0  0  0
   -2.3790    2.6130    0.0280 C   0  0  0  0  0  0
   -0.5970    3.2050   -0.9610 H   0  0  0  0  0  0
   -0.5250    3.3320    0.7860 H   0  0  0  0  0  0
   -0.4200    0.7440    1.3420 O   0  0  0  0  0  0
    0.0590    1.2560    2.0170 H   0  0  0  0  0  0
   -0.5860    0.3300   -1.0190 C   0  0  0  0  0  0
   -0.7120    0.8060   -1.9970 H   0  0  0  0  0  0
   -1.5040   -0.2060   -0.7590 H   0  0  0  0  0  0
    0.4680   -0.6370   -1.1540 O   0  0  0  0  0  0
    1.6820   -0.0960   -0.5980 C   0  0  2  0  0  0
    2.4150   -0.1220   -1.4130 H   0  0  0  0  0  0
    2.2270   -0.9830    0.5110 C   0  0  0  0  0  0
   -3.1400    2.6970   -1.1460 C   0  0  0  0  0  0
   -2.6550    2.8140   -2.1120 H   0  0  0  0  0  0
   -4.5330    2.6320   -1.0930 C   0  0  0  0  0  0
   -5.1000    2.6980   -2.0160 H   0  0  0  0  0  0
   -5.1710    2.4840    0.1380 C   0  0  0  0  0  0
   -6.5390    2.4200    0.1940 O   0  0  0  0  0  0
   -6.9080    2.5470   -0.6940 H   0  0  0  0  0  0
   -4.4350    2.3950    1.3280 C   0  0  0  0  0  0
   -5.1620    2.2560    2.4830 O   0  0  0  0  0  0
   -4.4340    2.0780    3.6900 C   0  0  0  0  0  0
   -5.1580    1.9400    4.4990 H   0  0  0  0  0  0
   -3.8390    2.9660    3.9270 H   0  0  0  0  0  0
   -3.8080    1.1800    3.6490 H   0  0  0  0  0  0
   -3.0380    2.4630    1.2610 C   0  0  0  0  0  0
   -2.4330    2.4000    2.1590 H   0  0  0  0  0  0
    1.4210   -1.9220    1.1820 C   0  0  0  0  0  0
    0.3790   -2.0080    0.8900 H   0  0  0  0  0  0
    1.9510   -2.7160    2.2000 C   0  0  0  0  0  0
    1.2770   -3.6630    2.9290 O   0  0  0  0  0  0
   -0.1140   -3.8010    2.6570 C   0  0  0  0  0  0
   -0.5110   -4.5650    3.3320 H   0  0  0  0  0  0
   -0.2820   -4.1430    1.6310 H   0  0  0  0  0  0
   -0.6510   -2.8670    2.8570 H   0  0  0  0  0  0
    3.2990   -2.5660    2.5410 C   0  0  0  0  0  0
    3.8410   -3.3390    3.5330 O   0  0  0  0  0  0
    3.1080   -3.9130    3.8320 H   0  0  0  0  0  0
    4.1130   -1.6440    1.8990 C   0  0  0  0  0  0
    5.1560   -1.5430    2.1830 H   0  0  0  0  0  0
    3.5760   -0.8520    0.8850 C   0  0  0  0  0  0
    4.2150   -0.1280    0.3820 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  8  1  0  0  0
  1 19  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 10 22  2  0  0  0
 10 35  1  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 37  2  0  0  0
 21 50  1  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
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 48  1  0  0  0
 46 47  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
M  END
> <s_m_entry_id>
58

> <s_m_entry_name>
CamMedNP_druglike.58

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   376.405

> <r_qp_dipole>
     6.112

> <r_qp_SASA>
   616.866

> <r_qp_FOSA>
   285.317

> <r_qp_FISA>
   157.132

> <r_qp_PISA>
   174.416

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1127.578

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     7.150

> <r_qp_dip^2/V>
   0.0331260

> <r_qp_ACxDN^.5/SA>
   0.0231820

> <r_qp_glob>
   0.8493210

> <r_qp_QPpolrz>
    34.858

> <r_qp_QPlogPC16>
    11.954

> <r_qp_QPlogPoct>
    21.454

> <r_qp_QPlogPw>
    14.375

> <r_qp_QPlogPo/w>
     2.115

> <r_qp_QPlogS>
    -3.409

> <r_qp_CIQPlogS>
    -4.618

> <r_qp_QPlogHERG>
    -4.802

> <r_qp_QPPCaco>
   320.490

> <r_qp_QPlogBB>
    -1.431

> <r_qp_QPPMDCK>
   144.609

> <r_qp_QPlogKp>
    -2.937

> <r_qp_IP(eV)>
     8.635

> <r_qp_EA(eV)>
    -0.107

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
    -0.137

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    84.178

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.482

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.169825

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
    2.8940   -0.6870    2.7680 C   0  0  0  0  0  0
    2.8930   -1.5970    3.9220 C   0  0  0  0  0  0
    2.4800   -1.1040    1.5640 C   0  0  0  0  0  0
    2.1300   -2.1100    1.3620 H   0  0  0  0  0  0
    2.4080   -0.3560    0.4130 O   0  0  0  0  0  0
    2.7420    0.9720    0.4960 C   0  0  0  0  0  0
    3.2140    1.5530    1.6790 C   0  0  0  0  0  0
    3.3390    0.7170    2.8770 C   0  0  0  0  0  0
    3.7890    1.2220    3.9040 O   0  0  0  0  0  0
    2.5850    1.7440   -0.6540 C   0  0  0  0  0  0
    2.2120    1.3140   -1.5770 H   0  0  0  0  0  0
    2.9130    3.0840   -0.5770 C   0  0  0  0  0  0
    2.7800    3.9650   -1.6160 O   0  0  0  0  0  0
    3.4770    5.1660   -1.1640 C   0  0  2  0  0  0
    4.4900    5.1190   -1.5900 H   0  0  0  0  0  0
    3.3830    3.6680    0.5880 C   0  0  0  0  0  0
    3.5400    2.9130    1.7310 C   0  0  0  0  0  0
    3.9900    3.5140    2.8720 O   0  0  0  0  0  0
    4.0360    2.8140    3.5700 H   0  0  0  0  0  0
    3.5640    5.1200    0.3740 C   0  0  0  0  0  0
    4.5290    5.4930    0.7300 H   0  0  0  0  0  0
    2.7530    5.6690    0.8630 H   0  0  0  0  0  0
    2.7390    6.4060   -1.7230 C   0  0  0  0  0  0
    1.3940    6.4160   -1.2290 O   0  0  0  0  0  0
    1.0300    5.5250   -1.3900 H   0  0  0  0  0  0
    2.6610    6.3610   -3.2540 C   0  0  0  0  0  0
    2.1010    5.4850   -3.6010 H   0  0  0  0  0  0
    3.6570    6.3390   -3.7060 H   0  0  0  0  0  0
    2.1240    7.2350   -3.6410 H   0  0  0  0  0  0
    3.4060    7.7090   -1.2780 C   0  0  0  0  0  0
    4.4490    7.7580   -1.6050 H   0  0  0  0  0  0
    3.3750    7.8240   -0.1890 H   0  0  0  0  0  0
    2.8740    8.5770   -1.6870 H   0  0  0  0  0  0
    4.1040   -1.9110    4.5570 C   0  0  0  0  0  0
    5.0400   -1.4830    4.2010 H   0  0  0  0  0  0
    4.1290   -2.7740    5.6560 C   0  0  0  0  0  0
    5.0790   -3.0010    6.1290 H   0  0  0  0  0  0
    2.9380   -3.3220    6.1230 C   0  0  0  0  0  0
    2.9180   -4.1700    7.1930 O   0  0  0  0  0  0
    3.8220   -4.2570    7.5360 H   0  0  0  0  0  0
    1.7230   -3.0210    5.5150 C   0  0  0  0  0  0
    0.8120   -3.4600    5.9070 H   0  0  0  0  0  0
    1.7050   -2.1570    4.4200 C   0  0  0  0  0  0
    0.5140   -1.8360    3.8230 O   0  0  0  0  0  0
   -0.2100   -2.2660    4.3090 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
  2 34  2  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 14 23  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 30  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
 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
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
59

> <s_m_entry_name>
CamMedNP_druglike.59

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   370.358

> <r_qp_dipole>
     4.665

> <r_qp_SASA>
   612.608

> <r_qp_FOSA>
   191.436

> <r_qp_FISA>
   196.552

> <r_qp_PISA>
   224.620

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1078.129

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0201880

> <r_qp_ACxDN^.5/SA>
   0.0148440

> <r_qp_glob>
   0.8300350

> <r_qp_QPpolrz>
    35.285

> <r_qp_QPlogPC16>
    11.863

> <r_qp_QPlogPoct>
    19.239

> <r_qp_QPlogPw>
    12.300

> <r_qp_QPlogPo/w>
     2.434

> <r_qp_QPlogS>
    -4.379

> <r_qp_CIQPlogS>
    -5.496

> <r_qp_QPlogHERG>
    -5.353

> <r_qp_QPPCaco>
   135.518

> <r_qp_QPlogBB>
    -1.700

> <r_qp_QPPMDCK>
    57.035

> <r_qp_QPlogKp>
    -3.775

> <r_qp_IP(eV)>
     9.012

> <r_qp_EA(eV)>
     0.648

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.178

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.353

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   122.593

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.002598

$$$$
UB_AYI_010
                    3D
 Structure written by MMmdl.
 50 54  0  0  1  0            999 V2000
    0.5860    0.1470    0.0120 C   0  0  0  0  0  0
   -0.6390    0.7580    0.2800 C   0  0  0  0  0  0
   -0.6970    1.6450    0.9050 H   0  0  0  0  0  0
   -1.8000    0.2240   -0.2780 C   0  0  0  0  0  0
   -2.7610    0.6910   -0.0780 H   0  0  0  0  0  0
   -1.7280   -0.8920   -1.1180 C   0  0  0  0  0  0
   -2.6440   -1.2650   -1.5690 H   0  0  0  0  0  0
   -0.4400   -2.5120   -2.2910 O   0  0  0  0  0  0
   -1.3340   -2.7680   -2.5620 H   0  0  0  0  0  0
   -0.4940   -1.4940   -1.3910 C   0  0  0  0  0  0
    0.6590   -0.9940   -0.7900 C   0  0  0  0  0  0
    1.9960   -1.4160   -0.8820 N   0  0  0  0  0  0
    2.8820   -0.4730   -0.1580 C   0  0  2  0  0  0
    3.3630   -1.0790    0.6240 H   0  0  0  0  0  0
    1.9570    0.6000    0.4960 C   0  0  1  0  0  0
    3.2320    1.1990    2.7060 C   0  0  0  0  0  0
    4.4590    0.9040    1.9790 N   0  0  0  0  0  0
    5.1620    0.5410    2.6250 H   0  0  0  0  0  0
    5.0270    2.0700    1.3010 C   0  0  0  0  0  0
    4.3370    2.9160    1.2160 H   0  0  0  0  0  0
    5.8400    2.4610    1.9260 H   0  0  0  0  0  0
    3.3230    0.8080    3.7280 H   0  0  0  0  0  0
    3.0580    2.2740    2.8270 H   0  0  0  0  0  0
    1.9790   -0.5280    2.3630 H   0  0  0  0  0  0
    1.1240    0.9880    2.4890 H   0  0  0  0  0  0
    2.5000   -2.5480   -1.5050 C   0  0  0  0  0  0
    1.8900   -3.5820   -1.7670 O   0  0  0  0  0  0
    3.9880   -2.4560   -1.8390 C   0  0  0  0  0  0
    4.1260   -2.9210   -2.8220 H   0  0  0  0  0  0
    4.5620   -3.0280   -1.1030 H   0  0  0  0  0  0
    7.1260    0.8340   -2.5230 O   0  0  0  0  0  0
    7.8200    0.5280   -3.1380 H   0  0  0  0  0  0
    4.4130    1.3860   -1.1500 C   0  0  2  0  0  0
    4.9100    1.6950   -2.4630 O   0  0  0  0  0  0
    5.8110    1.2980   -2.5360 H   0  0  0  0  0  0
    7.4530    1.8960    0.6380 H   0  0  0  0  0  0
    7.7960    1.2770   -1.3580 C   0  0  0  0  0  0
    8.4600    0.4740   -1.0200 H   0  0  0  0  0  0
    6.8620    1.6400   -0.2430 C   0  0  0  0  0  0
    8.4080    2.1460   -1.6200 H   0  0  0  0  0  0
    5.5120    1.6800   -0.0920 C   0  0  0  0  0  0
    4.4860   -1.0420   -1.9080 C   0  0  0  0  0  0
    5.2790   -0.8440   -2.6200 H   0  0  0  0  0  0
    3.9740   -0.0670   -1.1260 C   0  0  0  0  0  0
    3.1650    2.2800   -1.1070 C   0  0  0  0  0  0
    3.4680    3.3360   -1.0840 H   0  0  0  0  0  0
    2.2280    2.0280    0.0420 C   0  0  0  0  0  0
    2.0180    0.5250    2.0490 C   0  0  0  0  0  0
    2.5710    2.1620   -2.0250 H   0  0  0  0  0  0
    1.6420    2.9830    0.5640 O   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 10  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 44  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 16 23  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 41  1  0  0  0
 24 48  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 42  1  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 33 34  1  0  0  0
 33 41  1  0  0  0
 33 44  1  0  0  0
 33 45  1  0  0  0
 34 35  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 39 41  2  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 49  1  0  0  0
 47 50  2  0  0  0
M  END
> <s_m_entry_id>
60

> <s_m_entry_name>
CamMedNP_druglike.60

> <i_qp_#stars>
0

> <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>
   382.415

> <r_qp_dipole>
     7.767

> <r_qp_SASA>
   539.322

> <r_qp_FOSA>
   245.659

> <r_qp_FISA>
   160.469

> <r_qp_PISA>
   133.195

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1047.429

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     9.700

> <r_qp_dip^2/V>
   0.0575930

> <r_qp_ACxDN^.5/SA>
   0.0359710

> <r_qp_glob>
   0.9248400

> <r_qp_QPpolrz>
    34.468

> <r_qp_QPlogPC16>
    11.233

> <r_qp_QPlogPoct>
    23.359

> <r_qp_QPlogPw>
    17.545

> <r_qp_QPlogPo/w>
     0.319

> <r_qp_QPlogS>
    -1.477

> <r_qp_CIQPlogS>
    -2.508

> <r_qp_QPlogHERG>
    -4.110

> <r_qp_QPPCaco>
    74.315

> <r_qp_QPlogBB>
    -0.530

> <r_qp_QPPMDCK>
    32.961

> <r_qp_QPlogKp>
    -5.686

> <r_qp_IP(eV)>
     8.236

> <r_qp_EA(eV)>
    -0.098

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.285

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    62.302

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   106.403

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.026256

$$$$
BNG_UY_XX48_1
                    3D
 Structure written by MMmdl.
 28 29  0  0  1  0            999 V2000
    1.0440    0.5380    0.0430 C   0  0  2  0  0  0
    1.2080    1.3380    1.1920 O   0  0  0  0  0  0
    1.4180    2.2280    0.8660 H   0  0  0  0  0  0
    1.8880    0.6790   -0.6410 H   0  0  0  0  0  0
   -0.1750    0.8350   -0.6180 O   0  0  0  0  0  0
   -0.9670   -0.2750   -0.6110 C   0  0  0  0  0  0
   -2.0640   -0.3570   -1.1380 O   0  0  0  0  0  0
   -0.2770   -1.3680    0.0980 C   0  0  0  0  0  0
   -0.9120   -2.7050    0.2660 C   0  0  2  0  0  0
   -1.5150   -2.9120   -0.6290 H   0  0  0  0  0  0
    0.9080   -0.8690    0.4570 C   0  0  0  0  0  0
    1.6700   -1.3920    1.0150 H   0  0  0  0  0  0
   -1.7770   -2.6010    1.4020 O   0  0  0  0  0  0
   -2.5680   -3.7710    1.6320 C   0  0  0  0  0  0
   -3.2480   -3.9060    0.7830 H   0  0  0  0  0  0
   -3.1710   -3.5760    2.5240 H   0  0  0  0  0  0
   -1.7050   -5.0130    1.8420 C   0  0  2  0  0  0
   -2.3330   -5.9070    1.9170 H   0  0  0  0  0  0
   -0.9910   -4.9170    3.0810 O   0  0  0  0  0  0
   -0.2960   -5.6050    3.0160 H   0  0  0  0  0  0
   -0.6920   -5.1630    0.7130 C   0  0  2  0  0  0
   -1.1980   -5.4810   -0.2070 H   0  0  0  0  0  0
    0.2340   -6.2000    1.0680 O   0  0  0  0  0  0
    0.9130   -6.1850    0.3620 H   0  0  0  0  0  0
    0.0840   -3.8640    0.4680 C   0  0  1  0  0  0
    0.9000   -4.0890   -0.6900 O   0  0  0  0  0  0
    1.4820   -3.3170   -0.8020 H   0  0  0  0  0  0
    0.7550   -3.6810    1.3160 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  6  7  2  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
  9 13  1  0  0  0
  9 25  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
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 21  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 25  1  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
M  END
> <s_m_entry_id>
61

> <s_m_entry_name>
CamMedNP_druglike.61

> <i_qp_#stars>
2

> <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>
-2

> <r_qp_mol_MW>
   232.190

> <r_qp_dipole>
     6.088

> <r_qp_SASA>
   395.933

> <r_qp_FOSA>
   136.403

> <r_qp_FISA>
   236.242

> <r_qp_PISA>
    23.287

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   669.503

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
    11.500

> <r_qp_dip^2/V>
   0.0553660

> <r_qp_ACxDN^.5/SA>
   0.0580910

> <r_qp_glob>
   0.9347840

> <r_qp_QPpolrz>
    18.293

> <r_qp_QPlogPC16>
     7.549

> <r_qp_QPlogPoct>
    18.731

> <r_qp_QPlogPw>
    18.741

> <r_qp_QPlogPo/w>
    -2.168

> <r_qp_QPlogS>
    -1.248

> <r_qp_CIQPlogS>
    -0.547

> <r_qp_QPlogHERG>
    -2.698

> <r_qp_QPPCaco>
    56.966

> <r_qp_QPlogBB>
    -1.480

> <r_qp_QPPMDCK>
    22.352

> <r_qp_QPlogKp>
    -5.407

> <r_qp_IP(eV)>
    10.916

> <r_qp_EA(eV)>
     0.864

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.904

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    45.673

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   135.221

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
11

> <i_qp_#in34>
0

> <i_qp_#in56>
11

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
0.051357

$$$$
SO_UY_026
                    3D
 Structure written by MMmdl.
 17 17  0  0  1  0            999 V2000
    1.0320    0.7500   -0.1500 C   0  0  2  0  0  0
    1.9380    1.2440    0.8700 N   0  0  0  0  0  0
    1.6530    0.8860    1.7800 H   0  0  0  0  0  0
    1.3460    1.1220   -1.1260 H   0  0  0  0  0  0
   -0.3940    1.2140    0.1500 N   0  0  0  0  0  0
   -0.6470    1.9910   -0.4430 H   0  0  0  0  0  0
   -1.2760    0.0000   -0.1500 C   0  0  0  0  0  0
   -2.4240    0.0000    0.6820 O   0  0  0  0  0  0
   -0.3940   -1.2140    0.1500 N   0  0  0  0  0  0
   -0.6900   -2.1230    0.4750 H   0  0  0  0  0  0
    1.0320   -0.7500   -0.1500 C   0  0  0  0  0  0
    1.9170   -1.2330    0.8470 O   0  0  0  0  0  0
    3.2030    0.8270    0.5950 C   0  0  0  0  0  0
    3.7600    1.3470   -0.5420 N   0  0  0  0  0  0
    4.7020    1.0820   -0.8130 H   0  0  0  0  0  0
    3.2320    1.9980   -1.1150 H   0  0  0  0  0  0
    3.8020    0.0400    1.3150 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 17  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
M  END
> <s_m_entry_id>
62

> <s_m_entry_name>
CamMedNP_druglike.62

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   158.116

> <r_qp_dipole>
     8.375

> <r_qp_SASA>
   321.144

> <r_qp_FOSA>
    15.589

> <r_qp_FISA>
   305.556

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   488.359

> <r_qp_donorHB>
     3.250

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.1436190

> <r_qp_ACxDN^.5/SA>
   0.0210510

> <r_qp_glob>
   0.9338800

> <r_qp_QPpolrz>
    12.748

> <r_qp_QPlogPC16>
     5.785

> <r_qp_QPlogPoct>
    13.113

> <r_qp_QPlogPw>
    13.479

> <r_qp_QPlogPo/w>
    -2.126

> <r_qp_QPlogS>
     0.221

> <r_qp_CIQPlogS>
    -0.665

> <r_qp_QPlogHERG>
    -1.227

> <r_qp_QPPCaco>
     6.464

> <r_qp_QPlogBB>
    -1.833

> <r_qp_QPPMDCK>
     4.354

> <r_qp_QPlogKp>
    -7.055

> <r_qp_IP(eV)>
     9.993

> <r_qp_EA(eV)>
     2.255

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -1.019

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    29.001

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    36.160

> <r_qp_PSA>
   154.568

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
5

> <i_qp_#in34>
0

> <i_qp_#in56>
5

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
0.023189

$$$$
ETS_UY_028
                    3D
 Structure written by MMmdl.
 66 68  0  0  1  0            999 V2000
    1.6600    0.8450   -0.1410 C   0  0  0  0  0  0
    0.6330    1.8130   -0.2560 C   0  0  0  0  0  0
    0.8510    3.2100   -0.8050 C   0  0  0  0  0  0
    1.1310    4.2140    0.2790 C   0  0  0  0  0  0
    1.9970    3.9630    0.8940 H   0  0  0  0  0  0
    0.4740    5.3580    0.5570 C   0  0  0  0  0  0
    0.9200    6.2290    1.7050 C   0  0  0  0  0  0
    1.7790    5.8100    2.2390 H   0  0  0  0  0  0
    0.1060    6.3470    2.4280 H   0  0  0  0  0  0
    1.2080    7.2200    1.3390 H   0  0  0  0  0  0
   -0.7060    5.9020   -0.1990 C   0  0  0  0  0  0
   -0.9850    5.3030   -1.0670 H   0  0  0  0  0  0
   -0.4860    6.9120   -0.5630 H   0  0  0  0  0  0
   -1.5800    5.9570    0.4590 H   0  0  0  0  0  0
   -0.0260    3.4830   -1.4020 H   0  0  0  0  0  0
    1.6560    3.2260   -1.5460 H   0  0  0  0  0  0
   -0.6520    1.4280    0.1560 C   0  0  0  0  0  0
   -1.7270    2.2830    0.1910 O   0  0  0  0  0  0
   -1.3940    3.1960    0.2510 H   0  0  0  0  0  0
   -0.9310    0.1250    0.5770 C   0  0  0  0  0  0
   -2.2190   -0.1610    0.9490 O   0  0  0  0  0  0
   -2.6940    0.6850    0.8070 H   0  0  0  0  0  0
    0.0580   -0.8520    0.6310 C   0  0  0  0  0  0
   -0.2620   -2.2520    1.1090 C   0  0  0  0  0  0
   -1.3110   -2.4910    0.8910 H   0  0  0  0  0  0
   -0.0420   -2.4090    2.5900 C   0  0  0  0  0  0
   -0.6950   -1.7780    3.1940 H   0  0  0  0  0  0
    0.8240   -3.2190    3.2300 C   0  0  0  0  0  0
    0.8870   -3.2290    4.7360 C   0  0  0  0  0  0
    0.1740   -2.5330    5.1880 H   0  0  0  0  0  0
    1.8890   -2.9460    5.0750 H   0  0  0  0  0  0
    0.6600   -4.2300    5.1170 H   0  0  0  0  0  0
    1.7910   -4.1600    2.5690 C   0  0  0  0  0  0
    1.7340   -4.1560    1.4790 H   0  0  0  0  0  0
    1.6010   -5.1870    2.9000 H   0  0  0  0  0  0
    2.8180   -3.8960    2.8420 H   0  0  0  0  0  0
    0.3030   -2.9770    0.5150 H   0  0  0  0  0  0
    1.3680   -0.4720    0.2800 C   0  0  0  0  0  0
    2.3160   -1.4700    0.3770 O   0  0  0  0  0  0
    3.6110   -1.1990    0.0350 C   0  0  0  0  0  0
    4.0490    0.0520   -0.3560 C   0  0  0  0  0  0
    3.0760    1.1430   -0.4180 C   0  0  0  0  0  0
    3.5120    2.2600   -0.6800 O   0  0  0  0  0  0
    4.5170   -2.2570    0.1050 C   0  0  0  0  0  0
    4.1650   -3.2370    0.4160 H   0  0  0  0  0  0
    5.8600   -2.0470   -0.2230 C   0  0  0  0  0  0
    6.3250   -0.7850   -0.6260 C   0  0  0  0  0  0
    5.3980    0.2650   -0.6770 C   0  0  0  0  0  0
    5.8350    1.5160   -1.0450 O   0  0  0  0  0  0
    5.0540    2.1230   -0.9950 H   0  0  0  0  0  0
    6.7440   -3.0880   -0.1550 O   0  0  0  0  0  0
    6.2860   -3.8820    0.1670 H   0  0  0  0  0  0
    8.5730   -0.0400    0.2100 C   0  0  0  0  0  0
    8.2810    0.9640    0.5200 H   0  0  0  0  0  0
    9.5750   -0.6450    0.8780 C   0  0  0  0  0  0
   10.2600    0.0530    2.0250 C   0  0  0  0  0  0
    9.8500    1.0520    2.2100 H   0  0  0  0  0  0
   11.3290    0.1660    1.8150 H   0  0  0  0  0  0
   10.1450   -0.5280    2.9450 H   0  0  0  0  0  0
   10.1060   -2.0220    0.5900 C   0  0  0  0  0  0
    9.5910   -2.5300   -0.2260 H   0  0  0  0  0  0
   10.0080   -2.6540    1.4790 H   0  0  0  0  0  0
   11.1670   -1.9660    0.3240 H   0  0  0  0  0  0
    7.7820   -0.5570   -0.9630 C   0  0  0  0  0  0
    8.2130   -1.4660   -1.3920 H   0  0  0  0  0  0
    7.8570    0.1760   -1.7780 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 23  1  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 38  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 37  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 47 48  2  0  0  0
 47 64  1  0  0  0
 48 49  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 53 64  1  0  0  0
 55 56  1  0  0  0
 55 60  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
M  END
> <s_m_entry_id>
63

> <s_m_entry_name>
CamMedNP_druglike.63

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   464.557

> <r_qp_dipole>
     3.323

> <r_qp_SASA>
   799.218

> <r_qp_FOSA>
   555.905

> <r_qp_FISA>
   141.446

> <r_qp_PISA>
   101.867

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1478.370

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0074690

> <r_qp_ACxDN^.5/SA>
   0.0097520

> <r_qp_glob>
   0.7852750

> <r_qp_QPpolrz>
    47.562

> <r_qp_QPlogPC16>
    14.451

> <r_qp_QPlogPoct>
    22.289

> <r_qp_QPlogPw>
     9.918

> <r_qp_QPlogPo/w>
     5.422

> <r_qp_QPlogS>
    -7.148

> <r_qp_CIQPlogS>
    -7.484

> <r_qp_QPlogHERG>
    -5.492

> <r_qp_QPPCaco>
   451.408

> <r_qp_QPlogBB>
    -1.568

> <r_qp_QPPMDCK>
   209.402

> <r_qp_QPlogKp>
    -2.807

> <r_qp_IP(eV)>
     8.900

> <r_qp_EA(eV)>
     0.895

> <i_qp_#metab>
13

> <r_qp_QPlogKhsa>
     1.150

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    93.244

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.828

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
5.1e-05

$$$$
OTH_UY_002
                    3D
 Structure written by MMmdl.
 66 68  0  0  1  0            999 V2000
    0.7450    0.3420   -0.2940 C   0  0  0  0  0  0
   -0.4970    0.9100   -0.6510 C   0  0  0  0  0  0
   -0.6610    2.1700   -1.4770 C   0  0  0  0  0  0
   -1.0840    3.3630   -0.6520 C   0  0  0  0  0  0
   -2.1400    3.3580   -0.3820 H   0  0  0  0  0  0
   -0.3340    4.4190   -0.2760 C   0  0  0  0  0  0
   -0.9470    5.5530    0.5050 C   0  0  0  0  0  0
   -2.0170    5.4040    0.6840 H   0  0  0  0  0  0
   -0.8310    6.4960   -0.0370 H   0  0  0  0  0  0
   -0.4580    5.6490    1.4800 H   0  0  0  0  0  0
    1.1450    4.5590   -0.5560 C   0  0  0  0  0  0
    1.4260    5.3400   -1.8420 C   0  0  0  0  0  0
    2.9040    5.4140   -2.1170 C   0  0  0  0  0  0
    3.3290    4.4720   -2.4660 H   0  0  0  0  0  0
    3.7160    6.4820   -1.9980 C   0  0  0  0  0  0
    5.1760    6.3760   -2.3510 C   0  0  0  0  0  0
    5.4480    5.3740   -2.7010 H   0  0  0  0  0  0
    5.7950    6.6020   -1.4770 H   0  0  0  0  0  0
    5.4260    7.0840   -3.1470 H   0  0  0  0  0  0
    3.2940    7.8400   -1.5100 C   0  0  0  0  0  0
    2.2700    7.8690   -1.1330 H   0  0  0  0  0  0
    3.3770    8.5730   -2.3190 H   0  0  0  0  0  0
    3.9420    8.1620   -0.6870 H   0  0  0  0  0  0
    0.9710    6.3340   -1.7930 H   0  0  0  0  0  0
    0.9510    4.8400   -2.6960 H   0  0  0  0  0  0
    1.6160    3.5730   -0.6060 H   0  0  0  0  0  0
    1.6270    5.0560    0.2960 H   0  0  0  0  0  0
   -1.4340    1.9890   -2.2370 H   0  0  0  0  0  0
    0.2180    2.4150   -2.0700 H   0  0  0  0  0  0
   -1.6500    0.2820   -0.1470 C   0  0  0  0  0  0
   -2.8990    0.7500   -0.4710 O   0  0  0  0  0  0
   -3.5130    0.1480   -0.0010 H   0  0  0  0  0  0
   -1.5840   -0.8280    0.6950 C   0  0  0  0  0  0
   -2.7700   -1.3550    1.1280 O   0  0  0  0  0  0
   -2.5680   -2.1080    1.7120 H   0  0  0  0  0  0
   -0.3620   -1.3490    1.0770 C   0  0  0  0  0  0
   -0.2910   -2.2020    1.7440 H   0  0  0  0  0  0
    0.8020   -0.7550    0.5860 C   0  0  0  0  0  0
    1.9740   -1.3280    1.0220 O   0  0  0  0  0  0
    3.1370   -0.6280    0.8260 C   0  0  0  0  0  0
    3.2500    0.4390   -0.0580 C   0  0  0  0  0  0
    2.0470    0.7850   -0.8300 C   0  0  0  0  0  0
    2.1290    1.3390   -1.9180 O   0  0  0  0  0  0
    4.2420   -1.0470    1.5630 C   0  0  0  0  0  0
    4.1540   -1.8810    2.2540 H   0  0  0  0  0  0
    5.4640   -0.3920    1.4220 C   0  0  0  0  0  0
    6.4760   -0.8680    2.2090 O   0  0  0  0  0  0
    7.1570   -0.1860    2.3200 H   0  0  0  0  0  0
    5.6180    0.6800    0.5270 C   0  0  0  0  0  0
    6.9660    1.3390    0.3040 C   0  0  0  0  0  0
    7.1060    2.6230    1.0760 C   0  0  0  0  0  0
    6.7470    2.5810    2.1040 H   0  0  0  0  0  0
    7.6060    3.7940    0.6330 C   0  0  0  0  0  0
    7.6330    5.0030    1.5320 C   0  0  0  0  0  0
    7.1980    4.8020    2.5160 H   0  0  0  0  0  0
    7.0650    5.8220    1.0790 H   0  0  0  0  0  0
    8.6640    5.3380    1.6870 H   0  0  0  0  0  0
    8.1900    4.0300   -0.7330 C   0  0  0  0  0  0
    8.2820    3.1220   -1.3330 H   0  0  0  0  0  0
    9.1970    4.4520   -0.6420 H   0  0  0  0  0  0
    7.5710    4.7390   -1.2900 H   0  0  0  0  0  0
    7.0940    1.4810   -0.7750 H   0  0  0  0  0  0
    7.7780    0.6620    0.5910 H   0  0  0  0  0  0
    4.4760    1.1080   -0.1870 C   0  0  0  0  0  0
    4.5400    2.2030   -1.0080 O   0  0  0  0  0  0
    5.2530    2.7950   -0.7180 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  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 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 15  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 30 31  1  0  0  0
 30 33  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 64  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 49  1  0  0  0
 47 48  1  0  0  0
 49 50  1  0  0  0
 49 64  2  0  0  0
 50 51  1  0  0  0
 50 62  1  0  0  0
 50 63  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
 53 58  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 64 65  1  0  0  0
 65 66  1  0  0  0
M  END
> <s_m_entry_id>
64

> <s_m_entry_name>
CamMedNP_druglike.64

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   464.557

> <r_qp_dipole>
     5.917

> <r_qp_SASA>
   739.390

> <r_qp_FOSA>
   429.135

> <r_qp_FISA>
   153.953

> <r_qp_PISA>
   156.302

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1452.036

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0241150

> <r_qp_ACxDN^.5/SA>
   0.0105410

> <r_qp_glob>
   0.8387060

> <r_qp_QPpolrz>
    46.386

> <r_qp_QPlogPC16>
    14.476

> <r_qp_QPlogPoct>
    22.462

> <r_qp_QPlogPw>
    10.009

> <r_qp_QPlogPo/w>
     5.262

> <r_qp_QPlogS>
    -5.931

> <r_qp_CIQPlogS>
    -7.484

> <r_qp_QPlogHERG>
    -4.887

> <r_qp_QPPCaco>
   343.528

> <r_qp_QPlogBB>
    -1.559

> <r_qp_QPPMDCK>
   155.876

> <r_qp_QPlogKp>
    -2.750

> <r_qp_IP(eV)>
     8.783

> <r_qp_EA(eV)>
     0.553

> <i_qp_#metab>
13

> <r_qp_QPlogKhsa>
     1.065

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    90.187

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.452

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.000969

$$$$
ZTF_UY_144
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    1.0820    3.1390    0.9530 C   0  0  0  0  0  0
    0.8700    4.5260    0.8540 C   0  0  0  0  0  0
    1.2230    5.2540   -0.3920 C   0  0  0  0  0  0
    0.2550    5.3290   -1.3240 C   0  0  0  0  0  0
    0.4100    5.8350   -2.2710 H   0  0  0  0  0  0
   -0.7280    4.8930   -1.1670 H   0  0  0  0  0  0
    2.5250    5.8570   -0.6460 C   0  0  0  0  0  0
    2.6530    6.3560   -1.6050 H   0  0  0  0  0  0
    3.5650    5.8490    0.1970 C   0  0  0  0  0  0
    4.4990    6.3270   -0.0800 H   0  0  0  0  0  0
    3.5210    5.3800    1.1740 H   0  0  0  0  0  0
    0.3330    5.2090    1.9620 C   0  0  0  0  0  0
    0.1310    6.5610    1.8840 O   0  0  0  0  0  0
   -0.2390    6.8840    2.7220 H   0  0  0  0  0  0
    0.0040    4.5330    3.1390 C   0  0  0  0  0  0
   -0.4140    5.0520    3.9960 H   0  0  0  0  0  0
    0.2150    3.1620    3.2150 C   0  0  0  0  0  0
   -0.1230    2.5320    4.3850 O   0  0  0  0  0  0
    0.0680    1.5680    4.2610 H   0  0  0  0  0  0
    0.7540    2.4680    2.1290 C   0  0  0  0  0  0
    0.9820    1.0220    2.2190 C   0  0  0  0  0  0
    0.6220    0.4320    3.2360 O   0  0  0  0  0  0
    1.6240    0.3690    1.0610 C   0  0  0  0  0  0
    2.0200   -1.0430    1.0860 C   0  0  0  0  0  0
    1.8850    1.1360   -0.0030 C   0  0  0  0  0  0
    2.3690    0.7790   -0.9040 H   0  0  0  0  0  0
    1.6130    2.4770   -0.1310 O   0  0  0  0  0  0
    1.3730   -1.9710    0.2560 C   0  0  0  0  0  0
    0.5690   -1.6450   -0.4010 H   0  0  0  0  0  0
    1.7460   -3.3260    0.2680 C   0  0  0  0  0  0
    2.7670   -3.7440    1.1340 C   0  0  0  0  0  0
    3.1260   -5.0660    1.1590 O   0  0  0  0  0  0
    3.8200   -5.1980    1.8240 H   0  0  0  0  0  0
    3.4230   -2.8310    1.9640 C   0  0  0  0  0  0
    4.2200   -3.1610    2.6210 H   0  0  0  0  0  0
    3.0490   -1.4870    1.9290 C   0  0  0  0  0  0
    3.7020   -0.5720    2.7120 O   0  0  0  0  0  0
    4.3300   -1.0300    3.2950 H   0  0  0  0  0  0
    1.0350   -4.2700   -0.6260 C   0  0  0  0  0  0
   -0.0560   -5.0960   -0.1310 C   0  0  0  0  0  0
    0.0370   -5.4220    0.9030 H   0  0  0  0  0  0
   -1.1470   -5.4470   -0.8220 C   0  0  0  0  0  0
   -1.9150   -6.0600   -0.3630 H   0  0  0  0  0  0
   -1.3100   -5.1360   -1.8490 H   0  0  0  0  0  0
    1.5060   -4.3740   -1.8820 C   0  0  0  0  0  0
    1.0830   -5.0730   -2.5960 H   0  0  0  0  0  0
    2.3450   -3.7780   -2.2300 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 20  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 11  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
 15 17  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
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 24 28  2  0  0  0
 24 36  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  2  0  0  0
 30 39  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
M  END
> <s_m_entry_id>
65

> <s_m_entry_name>
CamMedNP_druglike.65

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   390.392

> <r_qp_dipole>
     3.256

> <r_qp_SASA>
   690.162

> <r_qp_FOSA>
   212.807

> <r_qp_FISA>
   191.817

> <r_qp_PISA>
   285.538

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1217.292

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0087110

> <r_qp_ACxDN^.5/SA>
   0.0112930

> <r_qp_glob>
   0.7988710

> <r_qp_QPpolrz>
    39.510

> <r_qp_QPlogPC16>
    13.604

> <r_qp_QPlogPoct>
    20.046

> <r_qp_QPlogPw>
    11.468

> <r_qp_QPlogPo/w>
     3.653

> <r_qp_QPlogS>
    -5.398

> <r_qp_CIQPlogS>
    -6.107

> <r_qp_QPlogHERG>
    -6.148

> <r_qp_QPPCaco>
   150.278

> <r_qp_QPlogBB>
    -1.983

> <r_qp_QPPMDCK>
    63.778

> <r_qp_QPlogKp>
    -3.185

> <r_qp_IP(eV)>
     8.946

> <r_qp_EA(eV)>
     0.570

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.501

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.298

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   113.205

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.001019

$$$$
AN_UY_012B
                    3D
 Structure written by MMmdl.
 66 68  0  0  1  0            999 V2000
    0.8080    1.0160    0.1800 C   0  0  0  0  0  0
    1.6930    1.6420    0.2340 H   0  0  0  0  0  0
   -0.4670    1.5520    0.3400 C   0  0  0  0  0  0
   -0.6230    2.8930    0.5670 O   0  0  0  0  0  0
    0.2490    3.3200    0.5890 H   0  0  0  0  0  0
   -1.6020    0.7340    0.2680 C   0  0  0  0  0  0
   -1.4530   -0.6350    0.0340 C   0  0  0  0  0  0
   -0.1710   -1.1740   -0.1260 C   0  0  0  0  0  0
    0.0050   -2.5090   -0.3590 O   0  0  0  0  0  0
    0.9500   -2.7080   -0.4580 H   0  0  0  0  0  0
    0.9560   -0.3510   -0.0530 C   0  0  0  0  0  0
    1.9570   -0.7560   -0.1760 H   0  0  0  0  0  0
   -2.8160    1.3540    0.4410 O   0  0  0  0  0  0
   -3.9690    0.6130    0.3570 C   0  0  0  0  0  0
   -3.9620   -0.7550    0.1230 C   0  0  0  0  0  0
   -2.6740   -1.4400   -0.0360 C   0  0  0  0  0  0
   -2.7050   -2.6550   -0.2190 O   0  0  0  0  0  0
   -5.1900    1.2910    0.5220 C   0  0  0  0  0  0
   -5.2120    2.7880    0.7640 C   0  0  0  0  0  0
   -5.0710    3.5770   -0.5120 C   0  0  0  0  0  0
   -4.0780    3.5160   -0.9570 H   0  0  0  0  0  0
   -5.9960    4.3370   -1.1310 C   0  0  0  0  0  0
   -7.4100    4.5390   -0.6640 C   0  0  0  0  0  0
   -7.6470    4.0160    0.2630 H   0  0  0  0  0  0
   -8.1110    4.1820   -1.4270 H   0  0  0  0  0  0
   -7.6010    5.6040   -0.4940 H   0  0  0  0  0  0
   -5.6570    5.0620   -2.4070 C   0  0  0  0  0  0
   -5.7890    6.1410   -2.2750 H   0  0  0  0  0  0
   -6.3110    4.7280   -3.2180 H   0  0  0  0  0  0
   -4.6230    4.8910   -2.7230 H   0  0  0  0  0  0
   -4.3830    3.0600    1.4310 H   0  0  0  0  0  0
   -6.1010    3.0720    1.3340 H   0  0  0  0  0  0
   -6.3900    0.5540    0.4320 C   0  0  0  0  0  0
   -7.5620    1.2430    0.6160 O   0  0  0  0  0  0
   -8.2600    0.6160    0.8650 H   0  0  0  0  0  0
   -6.4010   -0.8300    0.1660 C   0  0  0  0  0  0
   -7.6920   -1.6120    0.0220 C   0  0  0  0  0  0
   -8.3310   -1.9120    1.3520 C   0  0  0  0  0  0
   -7.6640   -2.4260    2.0470 H   0  0  0  0  0  0
   -9.5870   -1.6440    1.7620 C   0  0  0  0  0  0
  -10.6470   -0.9650    0.9370 C   0  0  0  0  0  0
  -10.2980   -0.6470   -0.0480 H   0  0  0  0  0  0
  -11.0080   -0.0690    1.4530 H   0  0  0  0  0  0
  -11.4970   -1.6360    0.7760 H   0  0  0  0  0  0
  -10.0180   -2.0220    3.1700 C   0  0  0  0  0  0
  -10.9150   -3.2650    3.2000 C   0  0  0  0  0  0
  -11.2790   -3.6430    4.6100 C   0  0  0  0  0  0
  -10.4940   -4.1780    5.1440 H   0  0  0  0  0  0
  -12.4440   -3.4130    5.2480 C   0  0  0  0  0  0
  -13.6130   -2.6690    4.6640 C   0  0  0  0  0  0
  -13.3960   -2.2060    3.6990 H   0  0  0  0  0  0
  -13.9200   -1.8630    5.3390 H   0  0  0  0  0  0
  -14.4620   -3.3480    4.5300 H   0  0  0  0  0  0
  -12.6560   -3.8960    6.6580 C   0  0  0  0  0  0
  -13.5170   -4.5720    6.7020 H   0  0  0  0  0  0
  -12.8450   -3.0490    7.3260 H   0  0  0  0  0  0
  -11.7880   -4.4390    7.0480 H   0  0  0  0  0  0
  -10.3880   -4.1150    2.7480 H   0  0  0  0  0  0
  -11.8090   -3.1150    2.5870 H   0  0  0  0  0  0
  -10.5380   -1.1690    3.6240 H   0  0  0  0  0  0
   -9.1360   -2.1980    3.8000 H   0  0  0  0  0  0
   -7.5140   -2.5650   -0.4900 H   0  0  0  0  0  0
   -8.3510   -1.0580   -0.6540 H   0  0  0  0  0  0
   -5.1630   -1.4730    0.0300 C   0  0  0  0  0  0
   -5.1440   -2.8280   -0.2000 O   0  0  0  0  0  0
   -4.1920   -3.1020   -0.2590 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  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 16  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  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 64  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 33  2  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 27  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
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 64  2  0  0  0
 37 38  1  0  0  0
 37 62  1  0  0  0
 37 63  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 60  1  0  0  0
 45 61  1  0  0  0
 46 47  1  0  0  0
 46 58  1  0  0  0
 46 59  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 64 65  1  0  0  0
 65 66  1  0  0  0
M  END
> <s_m_entry_id>
66

> <s_m_entry_name>
CamMedNP_druglike.66

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   464.557

> <r_qp_dipole>
     4.878

> <r_qp_SASA>
   831.065

> <r_qp_FOSA>
   511.950

> <r_qp_FISA>
   156.699

> <r_qp_PISA>
   162.417

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1513.800

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0157210

> <r_qp_ACxDN^.5/SA>
   0.0059560

> <r_qp_glob>
   0.7672010

> <r_qp_QPpolrz>
    48.916

> <r_qp_QPlogPC16>
    15.205

> <r_qp_QPlogPoct>
    20.941

> <r_qp_QPlogPw>
     7.840

> <r_qp_QPlogPo/w>
     6.237

> <r_qp_QPlogS>
    -8.135

> <r_qp_CIQPlogS>
    -8.004

> <r_qp_QPlogHERG>
    -6.073

> <r_qp_QPPCaco>
   323.540

> <r_qp_QPlogBB>
    -1.874

> <r_qp_QPPMDCK>
   146.097

> <r_qp_QPlogKp>
    -2.779

> <r_qp_IP(eV)>
     8.738

> <r_qp_EA(eV)>
     0.888

> <i_qp_#metab>
13

> <r_qp_QPlogKhsa>
     1.498

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.427

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   106.695

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
6e-06

$$$$
SO_UY_009
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    1.1350    0.4010   -0.0970 C   0  0  0  0  0  0
   -0.1500    0.8010   -0.5040 C   0  0  0  0  0  0
   -1.2480    0.0300   -0.0930 C   0  0  0  0  0  0
   -1.0920   -1.1520    0.6570 C   0  0  0  0  0  0
   -2.2920   -2.0230    0.9790 C   0  0  0  0  0  0
   -3.0530   -1.5200    2.1760 C   0  0  0  0  0  0
   -2.4410   -1.3640    3.0660 H   0  0  0  0  0  0
   -4.3680   -1.2440    2.2690 C   0  0  0  0  0  0
   -4.9480   -0.7260    3.5610 C   0  0  0  0  0  0
   -5.7090   -1.4160    3.9400 H   0  0  0  0  0  0
   -5.4150    0.2520    3.4000 H   0  0  0  0  0  0
   -4.1900   -0.6060    4.3420 H   0  0  0  0  0  0
   -5.3820   -1.4180    1.1710 C   0  0  0  0  0  0
   -4.9720   -1.8590    0.2610 H   0  0  0  0  0  0
   -5.8130   -0.4470    0.9030 H   0  0  0  0  0  0
   -6.1920   -2.0730    1.5080 H   0  0  0  0  0  0
   -1.9790   -3.0560    1.1710 H   0  0  0  0  0  0
   -2.9120   -2.0950    0.0810 H   0  0  0  0  0  0
    0.2090   -1.5080    1.0660 C   0  0  0  0  0  0
    0.4040   -2.6300    1.8260 O   0  0  0  0  0  0
   -0.3460   -2.7640    2.4260 H   0  0  0  0  0  0
    1.3210   -0.7380    0.6930 C   0  0  0  0  0  0
    2.6960   -1.0650    1.1170 C   0  0  0  0  0  0
    2.9930   -2.0310    1.8060 O   0  0  0  0  0  0
    3.7630   -0.1520    0.6820 C   0  0  0  0  0  0
    4.7710   -0.3770    1.0080 H   0  0  0  0  0  0
    3.4530    0.8980   -0.0790 C   0  0  0  0  0  0
    4.4740    1.8420   -0.5580 C   0  0  0  0  0  0
    2.1800    1.1920   -0.5130 O   0  0  0  0  0  0
   -0.3450    2.0630   -1.3220 C   0  0  0  0  0  0
   -1.2560    1.9840   -1.9290 H   0  0  0  0  0  0
    0.4540    2.1420   -2.0650 H   0  0  0  0  0  0
   -0.4600    3.2900   -0.4560 C   0  0  0  0  0  0
   -1.3410    3.2860    0.1870 H   0  0  0  0  0  0
    0.3640    4.3540   -0.3950 C   0  0  0  0  0  0
    1.6160    4.5380   -1.2070 C   0  0  0  0  0  0
    1.8040    3.7280   -1.9130 H   0  0  0  0  0  0
    2.4850    4.6070   -0.5440 H   0  0  0  0  0  0
    1.5530    5.4640   -1.7880 H   0  0  0  0  0  0
    0.0720    5.4920    0.5500 C   0  0  0  0  0  0
   -0.0540    6.4250   -0.0090 H   0  0  0  0  0  0
    0.8980    5.6170    1.2570 H   0  0  0  0  0  0
   -0.8410    5.3280    1.1310 H   0  0  0  0  0  0
   -2.4920    0.4770   -0.4560 O   0  0  0  0  0  0
   -3.1410    0.1640    0.1950 H   0  0  0  0  0  0
    4.5980    2.0560   -1.9420 C   0  0  0  0  0  0
    3.9610    1.5140   -2.6380 H   0  0  0  0  0  0
    5.5330    2.9640   -2.4450 C   0  0  0  0  0  0
    5.6020    3.1090   -3.5190 H   0  0  0  0  0  0
    6.3470    3.6660   -1.5620 C   0  0  0  0  0  0
    7.2700    4.5670   -2.0100 O   0  0  0  0  0  0
    7.2460    4.5810   -2.9810 H   0  0  0  0  0  0
    6.2420    3.4770   -0.1880 C   0  0  0  0  0  0
    6.8890    4.0440    0.4740 H   0  0  0  0  0  0
    5.3040    2.5690    0.3090 C   0  0  0  0  0  0
    5.1740    2.4010    1.6620 O   0  0  0  0  0  0
    5.7740    3.0160    2.1160 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 23 24  2  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
 27 29  1  0  0  0
 28 46  2  0  0  0
 28 55  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
67

> <s_m_entry_name>
CamMedNP_druglike.67

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     5.119

> <r_qp_SASA>
   720.018

> <r_qp_FOSA>
   353.488

> <r_qp_FISA>
   190.656

> <r_qp_PISA>
   175.875

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1325.131

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0197720

> <r_qp_ACxDN^.5/SA>
   0.0108250

> <r_qp_glob>
   0.8103280

> <r_qp_QPpolrz>
    43.421

> <r_qp_QPlogPC16>
    13.811

> <r_qp_QPlogPoct>
    21.501

> <r_qp_QPlogPw>
    11.007

> <r_qp_QPlogPo/w>
     4.216

> <r_qp_QPlogS>
    -6.080

> <r_qp_CIQPlogS>
    -6.751

> <r_qp_QPlogHERG>
    -5.440

> <r_qp_QPPCaco>
   154.139

> <r_qp_QPlogBB>
    -1.854

> <r_qp_QPPMDCK>
    65.551

> <r_qp_QPlogKp>
    -3.646

> <r_qp_IP(eV)>
     8.948

> <r_qp_EA(eV)>
     0.382

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.836

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    90.789

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.778

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
7.9e-05

$$$$
AN_UY_088
                    3D
 Structure written by MMmdl.
 59 61  0  0  1  0            999 V2000
    1.8900   -0.0120   -0.0870 C   0  0  0  0  0  0
    1.1230    0.6630   -1.0360 C   0  0  0  0  0  0
    1.3130    1.7100   -1.2530 H   0  0  0  0  0  0
    0.1250   -0.0180   -1.7200 C   0  0  0  0  0  0
   -0.5870    0.6750   -2.6550 O   0  0  0  0  0  0
   -1.2440    0.0860   -3.0610 H   0  0  0  0  0  0
   -0.1320   -1.3610   -1.4590 C   0  0  0  0  0  0
   -0.9150   -1.8820   -2.0010 H   0  0  0  0  0  0
    0.6260   -2.0290   -0.4900 C   0  0  0  0  0  0
    0.3530   -3.3430   -0.2350 O   0  0  0  0  0  0
   -0.3950   -3.6460   -0.7730 H   0  0  0  0  0  0
    1.6390   -1.3590    0.2060 C   0  0  0  0  0  0
    2.4480   -1.9950    1.2690 C   0  0  0  0  0  0
    2.3300   -3.1740    1.5880 O   0  0  0  0  0  0
    3.4110   -1.0980    2.0000 C   0  0  0  0  0  0
    4.2230   -1.7120    2.4060 H   0  0  0  0  0  0
    2.8710   -0.6320    2.8330 H   0  0  0  0  0  0
    3.9480   -0.0720    1.0160 C   0  0  2  0  0  0
    4.3880   -0.5570    0.1390 H   0  0  0  0  0  0
    4.9980    0.8130    1.6760 C   0  0  0  0  0  0
    2.8650    0.7350    0.5270 O   0  0  0  0  0  0
    6.3780    0.5090    1.6110 C   0  0  0  0  0  0
    6.9240   -0.6850    0.8500 C   0  0  0  0  0  0
    7.1300   -0.3880   -0.6130 C   0  0  0  0  0  0
    7.7300    0.5050   -0.7950 H   0  0  0  0  0  0
    6.6870   -1.0810   -1.6810 C   0  0  0  0  0  0
    6.9980   -0.6080   -3.0780 C   0  0  0  0  0  0
    7.5830    0.3180   -3.0850 H   0  0  0  0  0  0
    6.0710   -0.4180   -3.6280 H   0  0  0  0  0  0
    7.5730   -1.3680   -3.6170 H   0  0  0  0  0  0
    5.8780   -2.3480   -1.6290 C   0  0  0  0  0  0
    5.7170   -2.7230   -0.6160 H   0  0  0  0  0  0
    6.3850   -3.1410   -2.1880 H   0  0  0  0  0  0
    4.8940   -2.1830   -2.0800 H   0  0  0  0  0  0
    6.2730   -1.5460    1.0230 H   0  0  0  0  0  0
    7.8880   -0.9910    1.2730 H   0  0  0  0  0  0
    7.2670    1.3740    2.2630 C   0  0  0  0  0  0
    8.6200    1.1450    2.2130 O   0  0  0  0  0  0
    8.9980    1.8790    2.7420 H   0  0  0  0  0  0
    6.8350    2.4920    2.9860 C   0  0  0  0  0  0
    7.8360    3.2260    3.5730 O   0  0  0  0  0  0
    7.4420    3.9400    4.0980 H   0  0  0  0  0  0
    5.4800    2.7990    3.0790 C   0  0  0  0  0  0
    4.9410    3.9970    3.8240 C   0  0  0  0  0  0
    5.1000    5.2830    3.0570 C   0  0  0  0  0  0
    6.1090    5.6940    3.0630 H   0  0  0  0  0  0
    4.1470    5.9760    2.4040 C   0  0  0  0  0  0
    4.4820    7.2700    1.7070 C   0  0  0  0  0  0
    5.5360    7.5450    1.8210 H   0  0  0  0  0  0
    3.8800    8.0880    2.1180 H   0  0  0  0  0  0
    4.2730    7.1890    0.6350 H   0  0  0  0  0  0
    2.7070    5.5620    2.2740 C   0  0  0  0  0  0
    2.4930    4.5820    2.7050 H   0  0  0  0  0  0
    2.4250    5.5140    1.2170 H   0  0  0  0  0  0
    2.0600    6.2920    2.7700 H   0  0  0  0  0  0
    5.4590    4.0910    4.7860 H   0  0  0  0  0  0
    3.8970    3.8210    4.1080 H   0  0  0  0  0  0
    4.5780    1.9480    2.4130 C   0  0  0  0  0  0
    3.5120    2.1720    2.4660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 20 22  2  0  0  0
 20 58  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
 24 25  1  0  0  0
 24 26  2  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
 37 38  1  0  0  0
 37 40  2  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 58  2  0  0  0
 44 45  1  0  0  0
 44 56  1  0  0  0
 44 57  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 58 59  1  0  0  0
M  END
> <s_m_entry_id>
68

> <s_m_entry_name>
CamMedNP_druglike.68

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   424.493

> <r_qp_dipole>
     5.120

> <r_qp_SASA>
   728.696

> <r_qp_FOSA>
   388.615

> <r_qp_FISA>
   205.902

> <r_qp_PISA>
   134.178

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1350.353

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0194150

> <r_qp_ACxDN^.5/SA>
   0.0112900

> <r_qp_glob>
   0.8108060

> <r_qp_QPpolrz>
    44.032

> <r_qp_QPlogPC16>
    13.855

> <r_qp_QPlogPoct>
    21.865

> <r_qp_QPlogPw>
    11.094

> <r_qp_QPlogPo/w>
     4.125

> <r_qp_QPlogS>
    -6.160

> <r_qp_CIQPlogS>
    -6.571

> <r_qp_QPlogHERG>
    -5.233

> <r_qp_QPPCaco>
   110.492

> <r_qp_QPlogBB>
    -2.007

> <r_qp_QPPMDCK>
    45.741

> <r_qp_QPlogKp>
    -4.074

> <r_qp_IP(eV)>
     8.913

> <r_qp_EA(eV)>
     0.372

> <i_qp_#metab>
12

> <r_qp_QPlogKhsa>
     0.863

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    87.669

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   116.693

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
2.5e-05

$$$$
BNG_UY_194_1
                    3D
 Structure written by MMmdl.
 59 61  0  0  1  0            999 V2000
    1.1480    0.5640    1.3460 C   0  0  0  0  0  0
    0.0520    1.3070    0.8810 C   0  0  0  0  0  0
    0.2060    2.7820    0.5620 C   0  0  0  0  0  0
    0.6810    3.0080   -0.8490 C   0  0  0  0  0  0
   -0.0400    2.6900   -1.6040 H   0  0  0  0  0  0
    1.8420    3.5480   -1.2700 C   0  0  0  0  0  0
    2.9460    4.0460   -0.3790 C   0  0  0  0  0  0
    2.7300    3.9480    0.6860 H   0  0  0  0  0  0
    3.1350    5.1070   -0.5750 H   0  0  0  0  0  0
    3.8680    3.4900   -0.5790 H   0  0  0  0  0  0
    2.1280    3.6900   -2.7420 C   0  0  0  0  0  0
    2.2860    4.7420   -2.9980 H   0  0  0  0  0  0
    1.3090    3.3160   -3.3650 H   0  0  0  0  0  0
    3.0300    3.1280   -3.0080 H   0  0  0  0  0  0
    0.8570    3.2500    1.3070 H   0  0  0  0  0  0
   -0.7520    3.3000    0.6920 H   0  0  0  0  0  0
   -1.1740    0.6410    0.6590 C   0  0  0  0  0  0
   -2.1980    1.4080    0.1630 O   0  0  0  0  0  0
   -2.9880    0.8710    0.0020 H   0  0  0  0  0  0
   -1.3340   -0.7350    0.9240 C   0  0  0  0  0  0
   -2.6330   -1.4730    0.6720 C   0  0  0  0  0  0
   -2.7920   -1.8750   -0.7710 C   0  0  0  0  0  0
   -2.9120   -1.0410   -1.4620 H   0  0  0  0  0  0
   -2.8110   -3.1180   -1.2910 C   0  0  0  0  0  0
   -2.6510   -4.3930   -0.5110 C   0  0  0  0  0  0
   -2.5160   -4.2410    0.5610 H   0  0  0  0  0  0
   -1.7770   -4.9460   -0.8720 H   0  0  0  0  0  0
   -3.5360   -5.0250   -0.6410 H   0  0  0  0  0  0
   -2.9900   -3.3240   -2.7740 C   0  0  0  0  0  0
   -3.8850   -3.9250   -2.9670 H   0  0  0  0  0  0
   -2.1230   -3.8460   -3.1910 H   0  0  0  0  0  0
   -3.1010   -2.3790   -3.3160 H   0  0  0  0  0  0
   -3.4790   -0.8340    0.9560 H   0  0  0  0  0  0
   -2.7260   -2.3230    1.3550 H   0  0  0  0  0  0
   -0.2200   -1.4380    1.4110 C   0  0  0  0  0  0
   -0.3530   -2.7780    1.6890 O   0  0  0  0  0  0
    0.5160   -3.1030    2.0350 H   0  0  0  0  0  0
    1.0050   -0.7930    1.6200 C   0  0  0  0  0  0
    2.1520   -1.5350    2.1620 C   0  0  0  0  0  0
    2.0180   -2.7310    2.4160 O   0  0  0  0  0  0
    3.4100   -0.7630    2.4320 C   0  0  0  0  0  0
    4.2710   -1.4310    2.3220 H   0  0  0  0  0  0
    3.3650   -0.4060    3.4680 H   0  0  0  0  0  0
    3.4890    0.3840    1.4330 C   0  0  2  0  0  0
    3.5210    0.0040    0.4020 H   0  0  0  0  0  0
    4.7270    1.2280    1.6740 C   0  0  0  0  0  0
    2.3320    1.2280    1.5460 O   0  0  0  0  0  0
    5.8850    1.0140    0.9090 C   0  0  0  0  0  0
    5.9010    0.2480    0.1360 H   0  0  0  0  0  0
    7.0350    1.7810    1.1220 C   0  0  0  0  0  0
    7.9130    1.5960    0.5110 H   0  0  0  0  0  0
    7.0350    2.7670    2.1060 C   0  0  0  0  0  0
    8.1500    3.5290    2.3200 O   0  0  0  0  0  0
    8.8530    3.2320    1.7210 H   0  0  0  0  0  0
    5.8940    2.9850    2.8780 C   0  0  0  0  0  0
    5.9070    3.9540    3.8430 O   0  0  0  0  0  0
    5.0220    4.0150    4.2380 H   0  0  0  0  0  0
    4.7470    2.2180    2.6710 C   0  0  0  0  0  0
    3.8580    2.3870    3.2740 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 35  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 35 36  1  0  0  0
 35 38  2  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 46 48  2  0  0  0
 46 58  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
 52 53  1  0  0  0
 52 55  1  0  0  0
 53 54  1  0  0  0
 55 56  1  0  0  0
 55 58  2  0  0  0
 56 57  1  0  0  0
 58 59  1  0  0  0
M  END
> <s_m_entry_id>
69

> <s_m_entry_name>
CamMedNP_druglike.69

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   424.493

> <r_qp_dipole>
     2.065

> <r_qp_SASA>
   724.535

> <r_qp_FOSA>
   399.468

> <r_qp_FISA>
   187.439

> <r_qp_PISA>
   137.627

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1335.460

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0031930

> <r_qp_ACxDN^.5/SA>
   0.0113550

> <r_qp_glob>
   0.8094560

> <r_qp_QPpolrz>
    43.469

> <r_qp_QPlogPC16>
    13.616

> <r_qp_QPlogPoct>
    21.347

> <r_qp_QPlogPw>
    10.982

> <r_qp_QPlogPo/w>
     4.162

> <r_qp_QPlogS>
    -6.088

> <r_qp_CIQPlogS>
    -6.571

> <r_qp_QPlogHERG>
    -5.272

> <r_qp_QPPCaco>
   165.354

> <r_qp_QPlogBB>
    -1.826

> <r_qp_QPPMDCK>
    70.721

> <r_qp_QPlogKp>
    -3.721

> <r_qp_IP(eV)>
     8.963

> <r_qp_EA(eV)>
     0.606

> <i_qp_#metab>
12

> <r_qp_QPlogKhsa>
     0.823

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    91.022

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.847

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
6.6e-05

$$$$
AN_UY_107_1
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    1.2620    0.7940    0.2970 C   0  0  0  0  0  0
   -0.0060    1.3730    0.4040 C   0  0  0  0  0  0
   -0.1230    2.4460    0.2800 H   0  0  0  0  0  0
   -1.1050    0.5590    0.6700 C   0  0  0  0  0  0
   -2.3550    1.0990    0.7790 O   0  0  0  0  0  0
   -2.3100    2.0590    0.6420 H   0  0  0  0  0  0
   -0.9360   -0.8180    0.8270 C   0  0  0  0  0  0
   -2.0220   -1.6070    1.0880 O   0  0  0  0  0  0
   -1.7240   -2.5260    1.1750 H   0  0  0  0  0  0
    0.3330   -1.3870    0.7180 C   0  0  0  0  0  0
    0.4800   -2.4560    0.8370 H   0  0  0  0  0  0
    1.4350   -0.5720    0.4520 C   0  0  0  0  0  0
    2.6450   -1.1970    0.3590 O   0  0  0  0  0  0
    3.7870   -0.4730    0.1090 C   0  0  0  0  0  0
    3.7440    0.9250   -0.0790 C   0  0  0  0  0  0
    2.4420    1.6110    0.0200 C   0  0  0  0  0  0
    2.2960    2.8200   -0.1140 O   0  0  0  0  0  0
    5.0110   -1.1940    0.0360 C   0  0  0  0  0  0
    5.1500   -2.7370    0.2440 C   0  0  0  0  0  0
    5.5470   -3.3740   -1.1150 C   0  0  0  0  0  0
    5.5890   -4.4680   -1.0500 H   0  0  0  0  0  0
    6.5230   -3.0410   -1.4810 H   0  0  0  0  0  0
    4.8110   -3.1240   -1.8890 H   0  0  0  0  0  0
    3.8800   -3.5050    0.6910 C   0  0  0  0  0  0
    3.4660   -3.1140    1.6290 H   0  0  0  0  0  0
    4.1000   -4.5670    0.8680 H   0  0  0  0  0  0
    3.0980   -3.4860   -0.0770 H   0  0  0  0  0  0
    6.1390   -3.0170    1.3870 C   0  0  0  0  0  0
    5.9060   -2.5230    2.3310 H   0  0  0  0  0  0
    7.2330   -3.7910    1.3540 C   0  0  0  0  0  0
    7.8520   -3.9030    2.2390 H   0  0  0  0  0  0
    7.5470   -4.3150    0.4600 H   0  0  0  0  0  0
    6.1690   -0.4300   -0.2560 C   0  0  0  0  0  0
    7.3850   -1.0520   -0.3670 O   0  0  0  0  0  0
    8.0900   -0.4000   -0.5060 H   0  0  0  0  0  0
    6.1300    0.9530   -0.4450 C   0  0  0  0  0  0
    7.0420    1.4990   -0.6670 H   0  0  0  0  0  0
    4.9200    1.6270   -0.3530 C   0  0  0  0  0  0
    4.9060    2.9800   -0.5410 O   0  0  0  0  0  0
    5.8000    3.3100   -0.7190 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  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
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 33  2  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 28  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
 24 26  1  0  0  0
 24 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
70

> <s_m_entry_name>
CamMedNP_druglike.70

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   328.321

> <r_qp_dipole>
     4.810

> <r_qp_SASA>
   542.939

> <r_qp_FOSA>
   161.420

> <r_qp_FISA>
   210.941

> <r_qp_PISA>
   170.578

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   965.934

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0239470

> <r_qp_ACxDN^.5/SA>
   0.0143560

> <r_qp_glob>
   0.8703870

> <r_qp_QPpolrz>
    30.279

> <r_qp_QPlogPC16>
    10.624

> <r_qp_QPlogPoct>
    17.220

> <r_qp_QPlogPw>
    11.124

> <r_qp_QPlogPo/w>
     1.882

> <r_qp_QPlogS>
    -3.403

> <r_qp_CIQPlogS>
    -4.761

> <r_qp_QPlogHERG>
    -4.443

> <r_qp_QPPCaco>
    98.979

> <r_qp_QPlogBB>
    -1.654

> <r_qp_QPPMDCK>
    40.612

> <r_qp_QPlogKp>
    -4.230

> <r_qp_IP(eV)>
     8.823

> <r_qp_EA(eV)>
     0.627

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.032

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.683

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.244

> <i_qp_#NandO>
6

> <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>
24

> <r_qp_Jm>
0.007639

$$$$
LBS_UY_284
                    3D
 Structure written by MMmdl.
 79 83  0  0  1  0            999 V2000
    1.1640    0.6650   -0.3450 C   0  0  1  0  0  0
    1.3570    0.7080   -1.8860 C   0  0  0  0  0  0
    2.4050    0.7040   -2.1890 H   0  0  0  0  0  0
    0.9480    1.6300   -2.3120 H   0  0  0  0  0  0
    0.9020   -0.1400   -2.3980 H   0  0  0  0  0  0
   -0.1840    1.4560    0.0280 C   0  0  1  0  0  0
   -0.1620    2.4130   -0.5140 H   0  0  0  0  0  0
   -1.5240    0.7270   -0.3640 C   0  0  1  0  0  0
   -1.7160    0.6520   -1.9070 C   0  0  0  0  0  0
   -1.5000    1.6180   -2.3760 H   0  0  0  0  0  0
   -2.7450    0.3940   -2.1760 H   0  0  0  0  0  0
   -1.1070   -0.1080   -2.3910 H   0  0  0  0  0  0
   -1.4700   -0.7170    0.2020 C   0  0  0  0  0  0
   -2.3280   -1.3000   -0.1540 H   0  0  0  0  0  0
   -1.5490   -0.6910    1.2960 H   0  0  0  0  0  0
   -0.2090   -1.5080   -0.1750 C   0  0  0  0  0  0
   -0.2180   -1.7290   -1.2450 H   0  0  0  0  0  0
   -0.2860   -2.4770    0.3310 H   0  0  0  0  0  0
    1.0940   -0.7970    0.2350 C   0  0  1  0  0  0
    1.0050   -0.6820    1.3250 H   0  0  0  0  0  0
    2.4100   -1.6510    0.0700 C   0  0  2  0  0  0
    2.3210   -2.9660    0.8920 C   0  0  0  0  0  0
    3.2340   -3.5640    0.7900 H   0  0  0  0  0  0
    1.5020   -3.6150    0.5680 H   0  0  0  0  0  0
    2.1720   -2.7570    1.9570 H   0  0  0  0  0  0
    3.5990   -0.8330    0.6600 C   0  0  1  0  0  0
    4.8540   -1.4920    0.4970 O   0  0  0  0  0  0
    4.9160   -2.1970    1.1630 H   0  0  0  0  0  0
    3.4480   -0.7350    1.7440 H   0  0  0  0  0  0
    3.7220    0.5870    0.1100 C   0  0  0  0  0  0
    4.0700    0.5800   -0.9260 H   0  0  0  0  0  0
    4.5180    1.1100    0.6560 H   0  0  0  0  0  0
    2.4160    1.3670    0.2720 C   0  0  0  0  0  0
    2.5330    2.3710   -0.1540 H   0  0  0  0  0  0
    2.2900    1.4990    1.3510 H   0  0  0  0  0  0
    2.6840   -2.0480   -1.3850 C   0  0  0  0  0  0
    3.5080   -1.5750   -2.1500 O   0  0  0  0  0  0
    1.8670   -3.0260   -1.8320 O   0  0  0  0  0  0
    2.1420   -3.1640   -2.7630 H   0  0  0  0  0  0
   -0.2120    1.8220    1.5340 C   0  0  0  0  0  0
    0.5660    2.5720    1.7200 H   0  0  0  0  0  0
    0.0100    0.9660    2.1760 H   0  0  0  0  0  0
   -1.4740    2.4380    2.0260 C   0  0  0  0  0  0
   -1.3230    3.0300    2.9180 H   0  0  0  0  0  0
   -2.6690    2.3780    1.4240 C   0  0  0  0  0  0
   -2.8010    1.5480    0.1520 C   0  0  2  0  0  0
   -3.0190    2.2940   -0.6300 H   0  0  0  0  0  0
   -4.0360    0.6420    0.2910 C   0  0  0  0  0  0
   -3.9140   -0.0650    1.1200 H   0  0  0  0  0  0
   -4.1840    0.0380   -0.6110 H   0  0  0  0  0  0
   -5.2960    1.4570    0.5030 C   0  0  0  0  0  0
   -6.1550    0.7740    0.5640 H   0  0  0  0  0  0
   -5.4640    2.0570   -0.4030 H   0  0  0  0  0  0
   -5.2600    2.3720    1.7510 C   0  0  1  0  0  0
   -3.9260    3.2250    1.8350 C   0  0  1  0  0  0
   -3.9580    3.9790    1.0320 H   0  0  0  0  0  0
   -6.4720    3.2910    1.4820 C   0  0  0  0  0  0
   -6.4050    4.3150    0.8110 O   0  0  0  0  0  0
   -7.6630    2.8600    1.9510 O   0  0  0  0  0  0
   -7.6860    1.9900    2.3880 H   0  0  0  0  0  0
   -3.8730    4.0720    3.1980 C   0  0  2  0  0  0
   -4.8730    5.2560    3.1760 C   0  0  0  0  0  0
   -4.7530    5.8500    2.2620 H   0  0  0  0  0  0
   -4.6720    5.9490    4.0040 H   0  0  0  0  0  0
   -5.9160    4.9560    3.2750 H   0  0  0  0  0  0
   -2.6110    4.7470    3.3180 O   0  0  0  0  0  0
   -2.6000    5.2280    4.1640 H   0  0  0  0  0  0
   -4.1560    3.2250    4.4770 C   0  0  2  0  0  0
   -4.3580    3.9260    5.3010 H   0  0  0  0  0  0
   -2.9800    2.3820    4.9850 C   0  0  0  0  0  0
   -2.0900    2.9960    5.1510 H   0  0  0  0  0  0
   -2.7250    1.5650    4.3080 H   0  0  0  0  0  0
   -3.2330    1.9260    5.9500 H   0  0  0  0  0  0
   -5.4050    2.3470    4.3140 C   0  0  0  0  0  0
   -6.3030    2.9740    4.3260 H   0  0  0  0  0  0
   -5.5050    1.6760    5.1760 H   0  0  0  0  0  0
   -5.3750    1.5140    3.0350 C   0  0  0  0  0  0
   -6.2590    0.8680    3.0110 H   0  0  0  0  0  0
   -4.5300    0.8180    3.0960 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  1 33  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 40  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 46  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  1  0  0  0
 13 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
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 55  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 54 55  1  0  0  0
 54 57  1  0  0  0
 54 77  1  0  0  0
 55 56  1  0  0  0
 55 61  1  0  0  0
 57 58  2  0  0  0
 57 59  1  0  0  0
 59 60  1  0  0  0
 61 62  1  0  0  0
 61 66  1  0  0  0
 61 68  1  0  0  0
 62 63  1  0  0  0
 62 64  1  0  0  0
 62 65  1  0  0  0
 66 67  1  0  0  0
 68 69  1  0  0  0
 68 70  1  0  0  0
 68 74  1  0  0  0
 70 71  1  0  0  0
 70 72  1  0  0  0
 70 73  1  0  0  0
 74 75  1  0  0  0
 74 76  1  0  0  0
 74 77  1  0  0  0
 77 78  1  0  0  0
 77 79  1  0  0  0
M  END
> <s_m_entry_id>
71

> <s_m_entry_name>
CamMedNP_druglike.71

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
2

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   488.663

> <r_qp_dipole>
     8.406

> <r_qp_SASA>
   680.045

> <r_qp_FOSA>
   492.590

> <r_qp_FISA>
   185.241

> <r_qp_PISA>
     2.214

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1395.380

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0506370

> <r_qp_ACxDN^.5/SA>
   0.0138810

> <r_qp_glob>
   0.8880190

> <r_qp_QPpolrz>
    47.142

> <r_qp_QPlogPC16>
    13.093

> <r_qp_QPlogPoct>
    23.916

> <r_qp_QPlogPw>
    11.511

> <r_qp_QPlogPo/w>
     5.212

> <r_qp_QPlogS>
    -5.782

> <r_qp_CIQPlogS>
    -6.801

> <r_qp_QPlogHERG>
     0.260

> <r_qp_QPPCaco>
    11.129

> <r_qp_QPlogBB>
    -1.244

> <r_qp_QPPMDCK>
     6.190

> <r_qp_QPlogKp>
    -4.542

> <r_qp_IP(eV)>
     9.395

> <r_qp_EA(eV)>
    -0.963

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.766

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    63.236

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   111.370

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
20

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
2.3e-05

$$$$
ZTF_UY_185
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    1.1550    0.6570   -0.2630 C   0  0  0  0  0  0
   -0.0280    1.3490   -0.5710 C   0  0  0  0  0  0
    0.0240    2.7480   -1.1520 C   0  0  0  0  0  0
    0.2040    3.8010   -0.0900 C   0  0  0  0  0  0
    1.1890    3.7900    0.3770 H   0  0  0  0  0  0
   -0.6790    4.7310    0.3220 C   0  0  0  0  0  0
   -2.0780    4.8970   -0.2030 C   0  0  0  0  0  0
   -2.3370    4.1930   -0.9950 H   0  0  0  0  0  0
   -2.2080    5.9050   -0.6110 H   0  0  0  0  0  0
   -2.8020    4.7580    0.6070 H   0  0  0  0  0  0
   -0.3070    5.7100    1.4050 C   0  0  0  0  0  0
   -0.3770    6.7360    1.0280 H   0  0  0  0  0  0
    0.7140    5.5600    1.7720 H   0  0  0  0  0  0
   -0.9850    5.6060    2.2590 H   0  0  0  0  0  0
   -0.8510    2.9330   -1.7820 H   0  0  0  0  0  0
    0.8650    2.8190   -1.8540 H   0  0  0  0  0  0
   -1.2620    0.7240   -0.2990 C   0  0  0  0  0  0
   -2.3990    1.4160   -0.6300 O   0  0  0  0  0  0
   -3.1340    0.7920   -0.7350 H   0  0  0  0  0  0
   -1.3390   -0.5580    0.2840 C   0  0  0  0  0  0
   -2.6680   -1.2110    0.6130 C   0  0  0  0  0  0
   -3.2920   -0.4730    1.1260 H   0  0  0  0  0  0
   -2.5360   -2.0150    1.3460 H   0  0  0  0  0  0
   -3.3300   -1.7940   -0.6070 C   0  0  0  0  0  0
   -2.7060   -2.5150   -1.1380 H   0  0  0  0  0  0
   -4.5620   -1.5440   -1.0920 C   0  0  0  0  0  0
   -5.0380   -2.2300   -2.3470 C   0  0  0  0  0  0
   -4.2810   -2.8980   -2.7710 H   0  0  0  0  0  0
   -5.2910   -1.4880   -3.1110 H   0  0  0  0  0  0
   -5.9300   -2.8300   -2.1350 H   0  0  0  0  0  0
   -5.5750   -0.6150   -0.4810 C   0  0  0  0  0  0
   -6.5000   -1.1590   -0.2640 H   0  0  0  0  0  0
   -5.8080    0.1960   -1.1780 H   0  0  0  0  0  0
   -5.2430   -0.1590    0.4540 H   0  0  0  0  0  0
   -0.1360   -1.2240    0.5590 C   0  0  0  0  0  0
   -0.1920   -2.4870    1.0990 O   0  0  0  0  0  0
    0.7390   -2.7960    1.2360 H   0  0  0  0  0  0
    1.0980   -0.6180    0.2890 C   0  0  0  0  0  0
    2.3500   -1.3210    0.5940 C   0  0  0  0  0  0
    2.2840   -2.4460    1.0840 O   0  0  0  0  0  0
    3.6210   -0.6250    0.2930 C   0  0  0  0  0  0
    4.9380   -1.2400    0.5280 C   0  0  0  0  0  0
    3.5140    0.5980   -0.2430 C   0  0  0  0  0  0
    4.3610    1.2100   -0.5330 H   0  0  0  0  0  0
    2.3540    1.2750   -0.5270 O   0  0  0  0  0  0
    5.2100   -2.5290    0.0450 C   0  0  0  0  0  0
    4.4500   -3.0840   -0.5020 H   0  0  0  0  0  0
    6.4570   -3.1250    0.2560 C   0  0  0  0  0  0
    6.6360   -4.1240   -0.1330 H   0  0  0  0  0  0
    7.4430   -2.4340    0.9550 C   0  0  0  0  0  0
    8.6680   -3.0040    1.1680 O   0  0  0  0  0  0
    8.6630   -3.9020    0.8020 H   0  0  0  0  0  0
    7.1850   -1.1550    1.4480 C   0  0  0  0  0  0
    8.1610   -0.4900    2.1390 O   0  0  0  0  0  0
    7.8040    0.3530    2.4600 H   0  0  0  0  0  0
    5.9390   -0.5570    1.2390 C   0  0  0  0  0  0
    5.7420    0.4360    1.6340 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 35  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  2  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
 35 36  1  0  0  0
 35 38  2  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 42 46  2  0  0  0
 42 56  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 56  2  0  0  0
 54 55  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
72

> <s_m_entry_name>
CamMedNP_druglike.72

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     3.972

> <r_qp_SASA>
   753.634

> <r_qp_FOSA>
   386.625

> <r_qp_FISA>
   170.163

> <r_qp_PISA>
   196.845

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1346.176

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0117220

> <r_qp_ACxDN^.5/SA>
   0.0103420

> <r_qp_glob>
   0.7823590

> <r_qp_QPpolrz>
    43.821

> <r_qp_QPlogPC16>
    14.107

> <r_qp_QPlogPoct>
    21.308

> <r_qp_QPlogPw>
    10.870

> <r_qp_QPlogPo/w>
     4.498

> <r_qp_QPlogS>
    -6.506

> <r_qp_CIQPlogS>
    -6.751

> <r_qp_QPlogHERG>
    -5.992

> <r_qp_QPPCaco>
   241.127

> <r_qp_QPlogBB>
    -1.832

> <r_qp_QPPMDCK>
   106.324

> <r_qp_QPlogKp>
    -3.098

> <r_qp_IP(eV)>
     8.788

> <r_qp_EA(eV)>
     0.730

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.834

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.920

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   108.841

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000105

$$$$
ZTF_UY_237
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    1.1940   -2.1020    0.3200 C   0  0  0  0  0  0
   -0.1100   -2.5590    0.0520 C   0  0  0  0  0  0
   -0.3280   -3.8200   -0.7640 C   0  0  0  0  0  0
   -0.6660   -5.0050    0.1000 C   0  0  0  0  0  0
    0.0700   -5.2060    0.8790 H   0  0  0  0  0  0
   -1.7350   -5.8230    0.0170 C   0  0  0  0  0  0
   -2.8340   -5.7320   -1.0050 C   0  0  0  0  0  0
   -2.6810   -4.9430   -1.7440 H   0  0  0  0  0  0
   -3.7920   -5.5390   -0.5100 H   0  0  0  0  0  0
   -2.9150   -6.6760   -1.5550 H   0  0  0  0  0  0
   -1.9010   -6.9580    0.9960 C   0  0  0  0  0  0
   -1.9190   -7.9160    0.4660 H   0  0  0  0  0  0
   -2.8400   -6.8470    1.5480 H   0  0  0  0  0  0
   -1.0880   -7.0000    1.7290 H   0  0  0  0  0  0
    0.5680   -4.0680   -1.3460 H   0  0  0  0  0  0
   -1.0920   -3.6090   -1.5180 H   0  0  0  0  0  0
   -1.1930   -1.8100    0.5580 C   0  0  0  0  0  0
   -2.4860   -2.2250    0.3650 O   0  0  0  0  0  0
   -2.4940   -3.1810    0.1970 H   0  0  0  0  0  0
   -1.0050   -0.6160    1.2800 C   0  0  0  0  0  0
    0.3060   -0.1810    1.5050 C   0  0  0  0  0  0
    0.4990    0.9900    2.2000 O   0  0  0  0  0  0
    1.4750    1.1390    2.2710 H   0  0  0  0  0  0
    1.3960   -0.9240    1.0360 C   0  0  0  0  0  0
    2.7680   -0.4680    1.2910 C   0  0  0  0  0  0
    2.9310    0.5710    1.9280 O   0  0  0  0  0  0
    3.8750   -1.2950    0.7640 C   0  0  0  0  0  0
    5.2930   -0.9540    0.9750 C   0  0  0  0  0  0
    3.5240   -2.4070    0.1070 C   0  0  0  0  0  0
    4.2360   -3.1040   -0.3190 H   0  0  0  0  0  0
    2.2500   -2.8500   -0.1440 O   0  0  0  0  0  0
    6.2040   -0.8180   -0.0880 C   0  0  0  0  0  0
    5.7620   -0.9790   -1.3750 O   0  0  0  0  0  0
    6.4940   -0.8220   -1.9920 H   0  0  0  0  0  0
    7.5500   -0.5140    0.1430 C   0  0  0  0  0  0
    8.2430   -0.4150   -0.6850 H   0  0  0  0  0  0
    7.9900   -0.3420    1.4520 C   0  0  0  0  0  0
    9.2940   -0.0540    1.7360 O   0  0  0  0  0  0
    9.7980   -0.0020    0.9070 H   0  0  0  0  0  0
    7.1070   -0.4580    2.5210 C   0  0  0  0  0  0
    7.4630   -0.3150    3.5370 H   0  0  0  0  0  0
    5.7640   -0.7620    2.2840 C   0  0  0  0  0  0
    5.0890   -0.8490    3.1320 H   0  0  0  0  0  0
   -2.1850    0.1920    1.7780 C   0  0  0  0  0  0
   -1.9300    0.6620    2.7380 H   0  0  0  0  0  0
   -3.0160   -0.4720    2.0320 H   0  0  0  0  0  0
   -2.5860    1.2770    0.8130 C   0  0  0  0  0  0
   -1.8490    2.0760    0.7310 H   0  0  0  0  0  0
   -3.7120    1.3720    0.0790 C   0  0  0  0  0  0
   -4.8300    0.3670    0.0660 C   0  0  0  0  0  0
   -4.6710   -0.4770    0.7390 H   0  0  0  0  0  0
   -4.9560   -0.0390   -0.9430 H   0  0  0  0  0  0
   -5.7680    0.8470    0.3640 H   0  0  0  0  0  0
   -3.9300    2.5500   -0.8340 C   0  0  0  0  0  0
   -4.0420    2.2110   -1.8700 H   0  0  0  0  0  0
   -3.0960    3.2600   -0.8060 H   0  0  0  0  0  0
   -4.8360    3.0910   -0.5450 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 44  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
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 28 32  2  0  0  0
 28 42  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
73

> <s_m_entry_name>
CamMedNP_druglike.73

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     7.447

> <r_qp_SASA>
   746.618

> <r_qp_FOSA>
   385.103

> <r_qp_FISA>
   161.371

> <r_qp_PISA>
   200.144

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1341.222

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0413480

> <r_qp_ACxDN^.5/SA>
   0.0104390

> <r_qp_glob>
   0.7877720

> <r_qp_QPpolrz>
    43.654

> <r_qp_QPlogPC16>
    13.999

> <r_qp_QPlogPoct>
    21.642

> <r_qp_QPlogPw>
    10.816

> <r_qp_QPlogPo/w>
     4.535

> <r_qp_QPlogS>
    -6.383

> <r_qp_CIQPlogS>
    -6.751

> <r_qp_QPlogHERG>
    -5.921

> <r_qp_QPPCaco>
   292.158

> <r_qp_QPlogBB>
    -1.713

> <r_qp_QPPMDCK>
   130.842

> <r_qp_QPlogKp>
    -2.924

> <r_qp_IP(eV)>
     8.813

> <r_qp_EA(eV)>
     0.570

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.824

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.175

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000208

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    1.7120    1.1910    1.1060 C   0  0  0  0  0  0
    0.6480    2.1140    1.2170 C   0  0  0  0  0  0
    0.8220    3.5930    1.5090 C   0  0  0  0  0  0
    0.8150    3.8940    2.9870 C   0  0  0  0  0  0
   -0.0230    3.4470    3.5220 H   0  0  0  0  0  0
    1.6900    4.6360    3.6950 C   0  0  0  0  0  0
    2.8810    5.3540    3.1240 C   0  0  0  0  0  0
    2.9140    5.3480    2.0330 H   0  0  0  0  0  0
    3.8070    4.9010    3.4940 H   0  0  0  0  0  0
    2.8670    6.4060    3.4320 H   0  0  0  0  0  0
    1.5210    4.8050    5.1820 C   0  0  0  0  0  0
    2.4070    4.4330    5.7080 H   0  0  0  0  0  0
    1.3870    5.8630    5.4310 H   0  0  0  0  0  0
   -0.0090    4.1500    1.0570 H   0  0  0  0  0  0
    1.6940    3.9830    0.9830 H   0  0  0  0  0  0
   -0.6570    1.6070    1.0820 C   0  0  0  0  0  0
   -1.7440    2.4350    1.2010 O   0  0  0  0  0  0
   -2.5140    1.8440    1.0660 H   0  0  0  0  0  0
   -0.9070    0.2580    0.8300 C   0  0  0  0  0  0
   -2.2160   -0.1220    0.7110 O   0  0  0  0  0  0
   -2.2440   -1.0780    0.5300 H   0  0  0  0  0  0
    0.1380   -0.6380    0.7110 C   0  0  0  0  0  0
   -0.0390   -1.6910    0.5160 H   0  0  0  0  0  0
    1.4480   -0.1700    0.8520 C   0  0  0  0  0  0
    2.4120   -1.1440    0.7220 O   0  0  0  0  0  0
    3.7270   -0.7840    0.8360 C   0  0  0  0  0  0
    4.1450    0.5110    1.0860 C   0  0  0  0  0  0
    3.1300    1.5600    1.2350 C   0  0  0  0  0  0
    3.5400    2.6960    1.4520 O   0  0  0  0  0  0
    4.6730   -1.7990    0.6860 C   0  0  0  0  0  0
    4.3370   -2.8130    0.4910 H   0  0  0  0  0  0
    6.0350   -1.5000    0.7840 C   0  0  0  0  0  0
    6.9600   -2.4960    0.6330 O   0  0  0  0  0  0
    6.5090   -3.3470    0.5110 H   0  0  0  0  0  0
    6.4810   -0.1920    1.0300 C   0  0  0  0  0  0
    7.9560    0.1230    1.1540 C   0  0  0  0  0  0
    8.4330    0.0950    2.5820 C   0  0  0  0  0  0
    8.0170    0.8950    3.1950 H   0  0  0  0  0  0
    9.3000   -0.7610    3.1600 C   0  0  0  0  0  0
    9.9710   -1.9170    2.4720 C   0  0  0  0  0  0
    9.6890   -2.0290    1.4240 H   0  0  0  0  0  0
    9.7150   -2.8540    2.9780 H   0  0  0  0  0  0
   11.0590   -1.7940    2.5060 H   0  0  0  0  0  0
    9.6660   -0.6120    4.6140 C   0  0  0  0  0  0
   10.7450   -0.4540    4.7180 H   0  0  0  0  0  0
    9.3910   -1.5140    5.1680 H   0  0  0  0  0  0
    9.1600    0.2360    5.0870 H   0  0  0  0  0  0
    8.1520    1.1230    0.7460 H   0  0  0  0  0  0
    8.5350   -0.5400    0.5040 H   0  0  0  0  0  0
    5.5110    0.8100    1.1870 C   0  0  0  0  0  0
    5.9240    2.0960    1.4440 O   0  0  0  0  0  0
    5.1070    2.6530    1.5170 H   0  0  0  0  0  0
    0.6530    4.2600    5.5690 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  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 53  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
 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
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 50  2  0  0  0
 36 37  1  0  0  0
 36 48  1  0  0  0
 36 49  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
74

> <s_m_entry_name>
CamMedNP_druglike.74

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   396.439

> <r_qp_dipole>
     6.849

> <r_qp_SASA>
   679.652

> <r_qp_FOSA>
   371.522

> <r_qp_FISA>
   152.216

> <r_qp_PISA>
   155.913

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1227.278

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0382220

> <r_qp_ACxDN^.5/SA>
   0.0114680

> <r_qp_glob>
   0.8156570

> <r_qp_QPpolrz>
    39.314

> <r_qp_QPlogPC16>
    12.481

> <r_qp_QPlogPoct>
    20.082

> <r_qp_QPlogPw>
    10.512

> <r_qp_QPlogPo/w>
     3.848

> <r_qp_QPlogS>
    -5.380

> <r_qp_CIQPlogS>
    -6.108

> <r_qp_QPlogHERG>
    -5.258

> <r_qp_QPPCaco>
   356.807

> <r_qp_QPlogBB>
    -1.444

> <r_qp_QPPMDCK>
   162.399

> <r_qp_QPlogKp>
    -3.008

> <r_qp_IP(eV)>
     8.879

> <r_qp_EA(eV)>
     0.942

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.580

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.163

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   106.751

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.001626

$$$$
AN_UY_012D
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    1.3210    0.9470   -0.0100 C   0  0  0  0  0  0
    0.1430    1.6140   -0.3670 C   0  0  0  0  0  0
    0.1640    2.9320   -0.7250 O   0  0  0  0  0  0
   -0.7370    3.2480   -0.8930 H   0  0  0  0  0  0
   -1.0780    0.9320   -0.3900 C   0  0  0  0  0  0
   -1.9980    1.4380   -0.6680 H   0  0  0  0  0  0
   -1.1290   -0.4220   -0.0570 C   0  0  0  0  0  0
   -2.0860   -0.9360   -0.0780 H   0  0  0  0  0  0
    0.0440   -1.0860    0.2880 C   0  0  0  0  0  0
    0.0110   -2.4160    0.6120 O   0  0  0  0  0  0
   -0.9050   -2.7370    0.5690 H   0  0  0  0  0  0
    1.2700   -0.4100    0.3060 C   0  0  0  0  0  0
    2.3760   -1.1390    0.6620 O   0  0  0  0  0  0
    3.6240   -0.6090    0.4320 C   0  0  0  0  0  0
    3.8250    0.7360    0.1110 C   0  0  0  0  0  0
    2.6350    1.6060    0.0720 C   0  0  0  0  0  0
    2.7300    2.8240    0.1580 O   0  0  0  0  0  0
    4.7120   -1.4950    0.5540 C   0  0  0  0  0  0
    4.4840   -2.9390    0.9650 C   0  0  0  0  0  0
    4.4200   -3.8600   -0.2230 C   0  0  0  0  0  0
    3.6510   -3.5870   -0.9480 H   0  0  0  0  0  0
    5.1660   -4.9540   -0.4760 C   0  0  0  0  0  0
    6.2420   -5.5090    0.4150 C   0  0  0  0  0  0
    6.3650   -4.9590    1.3490 H   0  0  0  0  0  0
    7.2050   -5.4920   -0.1060 H   0  0  0  0  0  0
    6.0120   -6.5470    0.6790 H   0  0  0  0  0  0
    4.9460   -5.7460   -1.7400 C   0  0  0  0  0  0
    4.6560   -6.7740   -1.4980 H   0  0  0  0  0  0
    5.8660   -5.7740   -2.3340 H   0  0  0  0  0  0
    4.1590   -5.3180   -2.3700 H   0  0  0  0  0  0
    3.5480   -3.0380    1.5290 H   0  0  0  0  0  0
    5.2600   -3.2210    1.6830 H   0  0  0  0  0  0
    6.0010   -1.0070    0.2740 C   0  0  0  0  0  0
    7.0890   -1.8390    0.3200 O   0  0  0  0  0  0
    6.7960   -2.7420    0.1160 H   0  0  0  0  0  0
    6.2300    0.3370   -0.0690 C   0  0  0  0  0  0
    7.6340    0.8220   -0.3810 C   0  0  0  0  0  0
    8.2710    1.5060    0.7990 C   0  0  0  0  0  0
    8.2950    0.8880    1.6980 H   0  0  0  0  0  0
    8.8000    2.7440    0.8660 C   0  0  0  0  0  0
    8.8790    3.7260   -0.2700 C   0  0  0  0  0  0
    8.4910    3.3380   -1.2130 H   0  0  0  0  0  0
    9.9210    4.0140   -0.4440 H   0  0  0  0  0  0
    8.3090    4.6280   -0.0260 H   0  0  0  0  0  0
    9.3880    3.2510    2.1580 C   0  0  0  0  0  0
    8.8640    4.1550    2.4840 H   0  0  0  0  0  0
   10.4480    3.4910    2.0240 H   0  0  0  0  0  0
    9.3150    2.5160    2.9670 H   0  0  0  0  0  0
    7.5910    1.4580   -1.2700 H   0  0  0  0  0  0
    8.2770   -0.0150   -0.6790 H   0  0  0  0  0  0
    5.1240    1.2060   -0.1250 C   0  0  0  0  0  0
    5.3170    2.5200   -0.4600 O   0  0  0  0  0  0
    6.1500    2.8280   -0.0640 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 33  2  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 27  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
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 51  2  0  0  0
 37 38  1  0  0  0
 37 49  1  0  0  0
 37 50  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
75

> <s_m_entry_name>
CamMedNP_druglike.75

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   396.439

> <r_qp_dipole>
     4.805

> <r_qp_SASA>
   693.620

> <r_qp_FOSA>
   381.950

> <r_qp_FISA>
   160.242

> <r_qp_PISA>
   151.428

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1250.611

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0184580

> <r_qp_ACxDN^.5/SA>
   0.0071360

> <r_qp_glob>
   0.8093290

> <r_qp_QPpolrz>
    40.205

> <r_qp_QPlogPC16>
    12.506

> <r_qp_QPlogPoct>
    18.143

> <r_qp_QPlogPw>
     8.120

> <r_qp_QPlogPo/w>
     4.535

> <r_qp_QPlogS>
    -6.136

> <r_qp_CIQPlogS>
    -6.602

> <r_qp_QPlogHERG>
    -5.339

> <r_qp_QPPCaco>
   299.453

> <r_qp_QPlogBB>
    -1.550

> <r_qp_QPPMDCK>
   134.377

> <r_qp_QPlogKp>
    -3.171

> <r_qp_IP(eV)>
     8.726

> <r_qp_EA(eV)>
     0.531

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.912

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.587

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.000195

$$$$
AN_UY_012C
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    2.0670    0.1910   -0.9180 C   0  0  0  0  0  0
    0.9990    0.1000   -1.8180 C   0  0  0  0  0  0
    1.0760    0.6700   -3.0560 O   0  0  0  0  0  0
    0.2540    0.5140   -3.5480 H   0  0  0  0  0  0
   -0.1690   -0.5780   -1.4610 C   0  0  0  0  0  0
   -1.0060   -0.6570   -2.1510 H   0  0  0  0  0  0
   -0.2780   -1.1690   -0.2030 C   0  0  0  0  0  0
   -1.1930   -1.6920    0.0590 H   0  0  0  0  0  0
    0.7840   -1.0780    0.6940 C   0  0  0  0  0  0
    0.6850   -1.6540    1.9310 O   0  0  0  0  0  0
   -0.1850   -2.0780    2.0220 H   0  0  0  0  0  0
    1.9590   -0.4010    0.3460 C   0  0  0  0  0  0
    2.9540   -0.3650    1.2970 O   0  0  0  0  0  0
    4.1170    0.2960    1.0060 C   0  0  0  0  0  0
    4.3590    0.9280   -0.2030 C   0  0  0  0  0  0
    3.3180    0.8870   -1.2340 C   0  0  0  0  0  0
    3.5680    1.4420   -2.3020 O   0  0  0  0  0  0
    5.1000    0.3120    1.9920 C   0  0  0  0  0  0
    4.9300   -0.1920    2.9410 H   0  0  0  0  0  0
    6.3140    0.9630    1.7610 C   0  0  0  0  0  0
    7.2320    0.8920    2.7730 O   0  0  0  0  0  0
    8.1120    1.0720    2.4050 H   0  0  0  0  0  0
    6.5690    1.6400    0.5570 C   0  0  0  0  0  0
    7.8610    2.3890    0.3130 C   0  0  0  0  0  0
    8.1100    2.9550    1.2160 H   0  0  0  0  0  0
    7.7190    3.1560   -0.4580 H   0  0  0  0  0  0
    8.9710    1.4760   -0.1310 C   0  0  0  0  0  0
    8.7170    0.8860   -1.0130 H   0  0  0  0  0  0
   10.2040    1.3260    0.3930 C   0  0  0  0  0  0
   11.1680    0.3340   -0.2350 C   0  0  0  0  0  0
   10.6130   -0.3970   -0.8380 H   0  0  0  0  0  0
   11.6560   -0.2490    0.5570 H   0  0  0  0  0  0
   12.2190    1.0220   -1.1130 C   0  0  0  0  0  0
   13.0880    0.0170   -1.8190 C   0  0  0  0  0  0
   13.8870   -0.3940   -1.2020 H   0  0  0  0  0  0
   12.9880   -0.3930   -3.0980 C   0  0  0  0  0  0
   13.9670   -1.3870   -3.6660 C   0  0  0  0  0  0
   14.7270   -1.6860   -2.9360 H   0  0  0  0  0  0
   14.4860   -0.9560   -4.5280 H   0  0  0  0  0  0
   13.4440   -2.2930   -3.9900 H   0  0  0  0  0  0
   11.9280    0.0550   -4.0660 C   0  0  0  0  0  0
   11.1440    0.6600   -3.6030 H   0  0  0  0  0  0
   11.4320   -0.8150   -4.5110 H   0  0  0  0  0  0
   12.3780    0.6440   -4.8720 H   0  0  0  0  0  0
   12.8700    1.6550   -0.4970 H   0  0  0  0  0  0
   11.7390    1.7020   -1.8250 H   0  0  0  0  0  0
   10.7420    2.0690    1.5860 C   0  0  0  0  0  0
   11.0500    1.3600    2.3620 H   0  0  0  0  0  0
   10.0180    2.7480    2.0390 H   0  0  0  0  0  0
   11.6130    2.6680    1.3020 H   0  0  0  0  0  0
    5.5740    1.5920   -0.4310 C   0  0  0  0  0  0
    5.8120    2.2060   -1.6390 O   0  0  0  0  0  0
    5.0060    2.0620   -2.2000 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 51  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 23  1  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 51  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 47  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 45  1  0  0  0
 33 46  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
76

> <s_m_entry_name>
CamMedNP_druglike.76

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   396.439

> <r_qp_dipole>
     5.302

> <r_qp_SASA>
   701.635

> <r_qp_FOSA>
   321.956

> <r_qp_FISA>
   190.823

> <r_qp_PISA>
   188.857

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1256.135

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0223820

> <r_qp_ACxDN^.5/SA>
   0.0070550

> <r_qp_glob>
   0.8024370

> <r_qp_QPpolrz>
    40.141

> <r_qp_QPlogPC16>
    13.051

> <r_qp_QPlogPoct>
    18.326

> <r_qp_QPlogPw>
     8.382

> <r_qp_QPlogPo/w>
     4.399

> <r_qp_QPlogS>
    -6.117

> <r_qp_CIQPlogS>
    -6.602

> <r_qp_QPlogHERG>
    -5.629

> <r_qp_QPPCaco>
   153.578

> <r_qp_QPlogBB>
    -1.955

> <r_qp_QPPMDCK>
    65.293

> <r_qp_QPlogKp>
    -3.507

> <r_qp_IP(eV)>
     8.853

> <r_qp_EA(eV)>
     0.912

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.882

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    91.835

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.193

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
9.4e-05

$$$$
LBS_UY_166
                    3D
 Structure written by MMmdl.
 75 80  0  0  1  0            999 V2000
    1.6330    0.4920   -0.2440 C   0  0  0  0  0  0
    0.5330    1.2620   -0.1940 C   0  0  0  0  0  0
    0.6110    2.3310   -0.3830 H   0  0  0  0  0  0
   -0.8420    0.7650    0.1100 C   0  0  0  0  0  0
   -1.4230    0.8240   -0.8170 H   0  0  0  0  0  0
   -1.3140    1.4550    0.8210 H   0  0  0  0  0  0
   -0.8670   -0.6540    0.7060 C   0  0  2  0  0  0
   -0.5260   -0.5700    1.7440 H   0  0  0  0  0  0
    0.1170   -1.5840   -0.0780 C   0  0  1  0  0  0
   -0.1890   -1.5280   -1.1350 H   0  0  0  0  0  0
    1.6130   -1.0340   -0.0190 C   0  0  1  0  0  0
    2.4640   -1.7240   -1.1490 C   0  0  1  0  0  0
    3.8170   -1.0590   -1.4170 C   0  0  0  0  0  0
    4.5040   -1.2240   -0.5760 H   0  0  0  0  0  0
    3.6720    0.4280   -1.7020 C   0  0  2  0  0  0
    3.1070    0.5830   -2.6300 H   0  0  0  0  0  0
    4.9610    1.0070   -1.8780 O   0  0  0  0  0  0
    5.3810    0.5690   -2.6380 H   0  0  0  0  0  0
    2.9710    1.1290   -0.5440 C   0  0  0  0  0  0
    2.2470   -1.3030    1.3700 C   0  0  0  0  0  0
    3.2590   -0.8890    1.4460 H   0  0  0  0  0  0
    2.3410   -2.3710    1.5860 H   0  0  0  0  0  0
    1.6610   -0.8520    2.1770 H   0  0  0  0  0  0
    1.8870   -1.7140   -2.0830 H   0  0  0  0  0  0
    2.7300   -3.0920   -0.8350 O   0  0  0  0  0  0
    3.1680   -3.4950   -1.6040 H   0  0  0  0  0  0
    4.3130   -1.5520   -2.2640 H   0  0  0  0  0  0
    2.8680    2.1950   -0.7880 H   0  0  0  0  0  0
    3.6040    1.1060    0.3510 H   0  0  0  0  0  0
   -2.2920   -1.2390    0.6920 C   0  0  1  0  0  0
   -2.7180   -1.2370   -0.6900 O   0  0  0  0  0  0
   -3.4490   -1.8910   -0.7850 H   0  0  0  0  0  0
   -2.3600   -2.6780    1.2840 C   0  0  2  0  0  0
   -1.8250   -2.7550    2.7440 C   0  0  0  0  0  0
   -2.4560   -2.2200    3.4590 H   0  0  0  0  0  0
   -0.8180   -2.3440    2.8540 H   0  0  0  0  0  0
   -1.7580   -3.7960    3.0800 H   0  0  0  0  0  0
   -1.4930   -3.5850    0.3930 C   0  0  0  0  0  0
   -1.8830   -3.6420   -0.6300 H   0  0  0  0  0  0
   -1.5050   -4.6130    0.7750 H   0  0  0  0  0  0
   -0.0400   -3.0840    0.3130 C   0  0  0  0  0  0
    0.4690   -3.7120   -0.4250 H   0  0  0  0  0  0
    0.4440   -3.2850    1.2720 H   0  0  0  0  0  0
   -3.3720   -0.5030    1.4880 C   0  0  0  0  0  0
   -3.7440    0.3760    0.9500 H   0  0  0  0  0  0
   -3.0160   -0.1740    2.4700 H   0  0  0  0  0  0
   -4.4940   -1.5520    1.6180 C   0  0  2  0  0  0
   -5.3440   -1.2650    0.9860 H   0  0  0  0  0  0
   -4.9430   -1.6870    2.9580 O   0  0  0  0  0  0
   -3.9090   -2.9230    1.2160 C   0  0  1  0  0  0
   -4.2890   -3.1420   -0.1540 O   0  0  0  0  0  0
   -4.0590   -4.0600   -0.3910 H   0  0  0  0  0  0
   -4.5560   -3.9160    2.2010 C   0  0  2  0  0  0
   -3.7830   -4.3470    2.8440 H   0  0  0  0  0  0
   -5.2180   -5.1200    1.5330 C   0  0  0  0  0  0
   -5.4640   -3.0330    3.1120 C   0  0  2  0  0  0
   -5.6190   -5.8200    2.2700 H   0  0  0  0  0  0
   -4.4810   -5.6830    0.9480 H   0  0  0  0  0  0
   -6.0280   -4.8280    0.8580 H   0  0  0  0  0  0
   -6.9620   -2.9450    2.7550 C   0  0  0  0  0  0
   -7.1060   -2.8370    1.6740 H   0  0  0  0  0  0
   -7.3600   -2.0160    3.1890 H   0  0  0  0  0  0
   -7.8150   -4.0880    3.2920 C   0  0  0  0  0  0
   -7.6660   -4.9910    2.6910 H   0  0  0  0  0  0
   -8.8750   -3.8290    3.1870 H   0  0  0  0  0  0
   -7.4910   -4.3690    4.7590 C   0  0  1  0  0  0
   -8.2420   -5.5970    5.2640 C   0  0  0  0  0  0
   -8.0340   -5.7690    6.3250 H   0  0  0  0  0  0
   -7.9510   -6.4970    4.7120 H   0  0  0  0  0  0
   -9.3230   -5.4640    5.1510 H   0  0  0  0  0  0
   -7.8140   -3.4970    5.3440 H   0  0  0  0  0  0
   -5.9840   -4.5310    4.9380 C   0  0  0  0  0  0
   -5.5980   -5.4200    4.4310 H   0  0  0  0  0  0
   -5.7500   -4.6530    6.0020 H   0  0  0  0  0  0
   -5.2890   -3.3740    4.4920 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 30  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 41  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 27  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 19  1  0  0  0
 17 18  1  0  0  0
 19 28  1  0  0  0
 19 29  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 25 26  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 44  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 33 50  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 49 56  1  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 55 59  1  0  0  0
 56 60  1  0  0  0
 56 75  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
 63 64  1  0  0  0
 63 65  1  0  0  0
 63 66  1  0  0  0
 66 67  1  0  0  0
 66 71  1  0  0  0
 66 72  1  0  0  0
 67 68  1  0  0  0
 67 69  1  0  0  0
 67 70  1  0  0  0
 72 73  1  0  0  0
 72 74  1  0  0  0
 72 75  1  0  0  0
M  END
> <s_m_entry_id>
77

> <s_m_entry_name>
CamMedNP_druglike.77

> <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>
   462.625

> <r_qp_dipole>
     6.657

> <r_qp_SASA>
   661.006

> <r_qp_FOSA>
   528.601

> <r_qp_FISA>
   103.346

> <r_qp_PISA>
    29.059

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1336.668

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0331540

> <r_qp_ACxDN^.5/SA>
   0.0193640

> <r_qp_glob>
   0.8877860

> <r_qp_QPpolrz>
    45.049

> <r_qp_QPlogPC16>
    12.443

> <r_qp_QPlogPoct>
    24.514

> <r_qp_QPlogPw>
    13.491

> <r_qp_QPlogPo/w>
     3.877

> <r_qp_QPlogS>
    -5.070

> <r_qp_CIQPlogS>
    -5.921

> <r_qp_QPlogHERG>
    -3.486

> <r_qp_QPPCaco>
  1037.222

> <r_qp_QPlogBB>
    -0.552

> <r_qp_QPPMDCK>
   514.642

> <r_qp_QPlogKp>
    -2.938

> <r_qp_IP(eV)>
     9.394

> <r_qp_EA(eV)>
    -1.104

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.717

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.394

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
0

> <i_qp_#in56>
25

> <i_qp_#noncon>
21

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.004541

$$$$
SO_UY_006
                    3D
 Structure written by MMmdl.
 44 46  0  0  1  0            999 V2000
    1.3150    0.4310   -1.0880 C   0  0  0  0  0  0
    0.2750    0.7160   -1.9630 C   0  0  0  0  0  0
    0.4620    1.2880   -2.8680 H   0  0  0  0  0  0
   -1.0180    0.2690   -1.6790 C   0  0  0  0  0  0
   -1.9590    0.6080   -2.6120 O   0  0  0  0  0  0
   -2.8280    0.2700   -2.3520 H   0  0  0  0  0  0
   -1.3040   -0.4740   -0.5180 C   0  0  0  0  0  0
   -2.6890   -0.9970   -0.2030 C   0  0  0  0  0  0
   -2.9960   -2.2790   -0.9320 C   0  0  0  0  0  0
   -3.0670   -2.1750   -2.0140 H   0  0  0  0  0  0
   -3.1930   -3.5060   -0.4100 C   0  0  0  0  0  0
   -3.4980   -4.6780   -1.3070 C   0  0  0  0  0  0
   -3.5350   -4.3960   -2.3650 H   0  0  0  0  0  0
   -4.4680   -5.1130   -1.0460 H   0  0  0  0  0  0
   -2.7290   -5.4500   -1.1970 H   0  0  0  0  0  0
   -3.1280   -3.8540    1.0510 C   0  0  0  0  0  0
   -2.8990   -3.0060    1.6980 H   0  0  0  0  0  0
   -2.3540   -4.6100    1.2220 H   0  0  0  0  0  0
   -4.0880   -4.2650    1.3820 H   0  0  0  0  0  0
   -3.4370   -0.2460   -0.4840 H   0  0  0  0  0  0
   -2.8220   -1.0880    0.8790 H   0  0  0  0  0  0
   -0.2330   -0.7550    0.3490 C   0  0  0  0  0  0
   -0.4770   -1.4840    1.4890 O   0  0  0  0  0  0
    0.3820   -1.5920    1.9690 H   0  0  0  0  0  0
    1.0600   -0.3000    0.0640 C   0  0  0  0  0  0
    2.1720   -0.5780    0.9710 C   0  0  0  0  0  0
    1.9790   -1.2440    1.9840 O   0  0  0  0  0  0
    3.4830   -0.0280    0.6160 C   0  0  0  0  0  0
    4.3050   -0.2010    1.2980 H   0  0  0  0  0  0
    3.5970    0.6690   -0.5220 C   0  0  0  0  0  0
    4.8810    1.2540   -0.9380 C   0  0  0  0  0  0
    2.5630    0.8950   -1.4150 O   0  0  0  0  0  0
    5.4350    0.8710   -2.1710 C   0  0  0  0  0  0
    4.9250    0.1420   -2.7970 H   0  0  0  0  0  0
    6.6450    1.4170   -2.6110 C   0  0  0  0  0  0
    7.0490    1.1020   -3.5680 H   0  0  0  0  0  0
    7.3020    2.3540   -1.8180 C   0  0  0  0  0  0
    8.4840    2.9130   -2.2110 O   0  0  0  0  0  0
    8.7380    2.5350   -3.0690 H   0  0  0  0  0  0
    6.7700    2.7560   -0.5970 C   0  0  0  0  0  0
    7.3040    3.4930   -0.0060 H   0  0  0  0  0  0
    5.5600    2.2090   -0.1650 C   0  0  0  0  0  0
    5.0110    2.6190    1.0210 O   0  0  0  0  0  0
    5.5550    3.3340    1.3910 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 32  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 22  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  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  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 31 33  2  0  0  0
 31 42  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
78

> <s_m_entry_name>
CamMedNP_druglike.78

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   354.359

> <r_qp_dipole>
     4.744

> <r_qp_SASA>
   628.478

> <r_qp_FOSA>
   192.658

> <r_qp_FISA>
   202.971

> <r_qp_PISA>
   232.849

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.121

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0206090

> <r_qp_ACxDN^.5/SA>
   0.0124020

> <r_qp_glob>
   0.8160600

> <r_qp_QPpolrz>
    35.924

> <r_qp_QPlogPC16>
    12.089

> <r_qp_QPlogPoct>
    19.060

> <r_qp_QPlogPw>
    11.699

> <r_qp_QPlogPo/w>
     2.747

> <r_qp_QPlogS>
    -4.829

> <r_qp_CIQPlogS>
    -5.392

> <r_qp_QPlogHERG>
    -5.619

> <r_qp_QPPCaco>
   117.795

> <r_qp_QPlogBB>
    -1.830

> <r_qp_QPPMDCK>
    49.017

> <r_qp_QPlogKp>
    -3.864

> <r_qp_IP(eV)>
     9.011

> <r_qp_EA(eV)>
     0.633

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.313

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    80.099

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   115.289

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.000719

$$$$
SO_UY_007
                    3D
 Structure written by MMmdl.
 44 46  0  0  1  0            999 V2000
    1.1620    0.4410   -1.2210 C   0  0  0  0  0  0
    0.0380    0.8140   -1.9790 C   0  0  0  0  0  0
    0.1680    1.7950   -3.1250 C   0  0  0  0  0  0
    0.5940    1.1230   -4.4030 C   0  0  0  0  0  0
   -0.1420    0.4170   -4.7880 H   0  0  0  0  0  0
    1.7320    1.2960   -5.1050 C   0  0  0  0  0  0
    1.9710    0.5200   -6.3740 C   0  0  0  0  0  0
    2.1000    1.2050   -7.2190 H   0  0  0  0  0  0
    1.1400   -0.1520   -6.6160 H   0  0  0  0  0  0
    2.8740   -0.0910   -6.2800 H   0  0  0  0  0  0
    2.8540    2.2260   -4.7350 C   0  0  0  0  0  0
    2.6690    2.7970   -3.8230 H   0  0  0  0  0  0
    3.0240    2.9480   -5.5400 H   0  0  0  0  0  0
    3.7780    1.6570   -4.5840 H   0  0  0  0  0  0
    0.8400    2.6070   -2.8290 H   0  0  0  0  0  0
   -0.7910    2.2970   -3.3040 H   0  0  0  0  0  0
   -1.1960    0.2180   -1.6700 C   0  0  0  0  0  0
   -2.2900    0.5450   -2.4230 O   0  0  0  0  0  0
   -3.0550    0.0360   -2.1080 H   0  0  0  0  0  0
   -1.3260   -0.7000   -0.6240 C   0  0  0  0  0  0
   -2.2820   -1.1540   -0.3810 H   0  0  0  0  0  0
   -0.2040   -1.0450    0.1180 C   0  0  0  0  0  0
   -0.3640   -1.9510    1.1330 O   0  0  0  0  0  0
    0.5210   -2.0830    1.5540 H   0  0  0  0  0  0
    1.0360   -0.4820   -0.1840 C   0  0  0  0  0  0
    2.2260   -0.8640    0.5730 C   0  0  0  0  0  0
    2.1270   -1.6540    1.5080 O   0  0  0  0  0  0
    3.5030   -0.2830    0.1550 C   0  0  0  0  0  0
    4.3970   -0.5970    0.6780 H   0  0  0  0  0  0
    3.5040    0.5870   -0.8620 C   0  0  0  0  0  0
    4.7490    1.1970   -1.3540 C   0  0  0  0  0  0
    2.3730    1.0090   -1.5380 O   0  0  0  0  0  0
    5.8160    0.4320   -1.8550 C   0  0  0  0  0  0
    5.7000   -0.9330   -1.8840 O   0  0  0  0  0  0
    6.4690   -1.3130   -2.3390 H   0  0  0  0  0  0
    6.9760    1.0410   -2.3430 C   0  0  0  0  0  0
    7.7940    0.4410   -2.7260 H   0  0  0  0  0  0
    7.0640    2.4300   -2.3370 C   0  0  0  0  0  0
    8.1710    3.0770   -2.8070 O   0  0  0  0  0  0
    8.8280    2.4170   -3.0820 H   0  0  0  0  0  0
    6.0180    3.2100   -1.8560 C   0  0  0  0  0  0
    6.0980    4.2940   -1.8640 H   0  0  0  0  0  0
    4.8630    2.5960   -1.3660 C   0  0  0  0  0  0
    4.0500    3.2180   -0.9970 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 25  2  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 31 33  2  0  0  0
 31 43  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
79

> <s_m_entry_name>
CamMedNP_druglike.79

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   354.359

> <r_qp_dipole>
     5.990

> <r_qp_SASA>
   586.340

> <r_qp_FOSA>
   159.337

> <r_qp_FISA>
   223.573

> <r_qp_PISA>
   203.430

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1062.041

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0337800

> <r_qp_ACxDN^.5/SA>
   0.0132930

> <r_qp_glob>
   0.8585710

> <r_qp_QPpolrz>
    34.439

> <r_qp_QPlogPC16>
    11.810

> <r_qp_QPlogPoct>
    18.920

> <r_qp_QPlogPw>
    11.537

> <r_qp_QPlogPo/w>
     2.413

> <r_qp_QPlogS>
    -4.119

> <r_qp_CIQPlogS>
    -5.392

> <r_qp_QPlogHERG>
    -4.791

> <r_qp_QPPCaco>
    75.119

> <r_qp_QPlogBB>
    -1.820

> <r_qp_QPPMDCK>
    30.142

> <r_qp_QPlogKp>
    -4.347

> <r_qp_IP(eV)>
     8.981

> <r_qp_EA(eV)>
     0.661

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.265

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    74.648

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   116.054

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.00121

$$$$
ZTF_UY_143
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.0870    3.2240    1.0210 C   0  0  0  0  0  0
    0.8800    4.6000    0.9500 C   0  0  0  0  0  0
    1.1660    5.1560    0.0610 H   0  0  0  0  0  0
    0.3050    5.2650    2.0320 C   0  0  0  0  0  0
    0.1270    6.6130    1.9220 O   0  0  0  0  0  0
   -0.2850    6.9470    2.7370 H   0  0  0  0  0  0
   -0.0740    4.5760    3.1840 C   0  0  0  0  0  0
   -0.5230    5.0850    4.0300 H   0  0  0  0  0  0
    0.1340    3.2020    3.2440 C   0  0  0  0  0  0
   -0.2480    2.5480    4.3870 O   0  0  0  0  0  0
   -0.0490    1.5880    4.2500 H   0  0  0  0  0  0
    0.7170    2.5280    2.1670 C   0  0  0  0  0  0
    0.9470    1.0830    2.2270 C   0  0  0  0  0  0
    0.5540    0.4650    3.2140 O   0  0  0  0  0  0
    1.6380    0.4670    1.0750 C   0  0  0  0  0  0
    2.0440   -0.9440    1.0780 C   0  0  0  0  0  0
    1.9330    1.2640    0.0390 C   0  0  0  0  0  0
    2.4520    0.9320   -0.8520 H   0  0  0  0  0  0
    1.6580    2.6080   -0.0640 O   0  0  0  0  0  0
    1.4380   -1.8550    0.2010 C   0  0  0  0  0  0
    0.6580   -1.5180   -0.4810 H   0  0  0  0  0  0
    1.8190   -3.2070    0.1950 C   0  0  0  0  0  0
    2.8080   -3.6400    1.0910 C   0  0  0  0  0  0
    3.1730   -4.9610    1.1000 O   0  0  0  0  0  0
    3.8370   -5.1060    1.7920 H   0  0  0  0  0  0
    3.4240   -2.7440    1.9670 C   0  0  0  0  0  0
    4.1960   -3.0850    2.6480 H   0  0  0  0  0  0
    3.0420   -1.4020    1.9510 C   0  0  0  0  0  0
    3.6570   -0.5040    2.7840 O   0  0  0  0  0  0
    4.2650   -0.9730    3.3780 H   0  0  0  0  0  0
    1.1500   -4.1340   -0.7480 C   0  0  0  0  0  0
   -0.0120   -4.9090   -0.3400 C   0  0  0  0  0  0
   -0.0210   -5.2240    0.7020 H   0  0  0  0  0  0
   -1.0540   -5.2240   -1.1190 C   0  0  0  0  0  0
   -1.8840   -5.8000   -0.7200 H   0  0  0  0  0  0
   -1.1160   -4.9210   -2.1590 H   0  0  0  0  0  0
    1.7210   -4.2720   -1.9580 C   0  0  0  0  0  0
    1.3320   -4.9630   -2.6990 H   0  0  0  0  0  0
    2.6100   -3.7150   -2.2390 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 20  2  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 31  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 37  2  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
80

> <s_m_entry_name>
CamMedNP_druglike.80

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.316

> <r_qp_dipole>
     3.093

> <r_qp_SASA>
   586.540

> <r_qp_FOSA>
   107.484

> <r_qp_FISA>
   206.039

> <r_qp_PISA>
   273.016

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1017.628

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0094020

> <r_qp_ACxDN^.5/SA>
   0.0132880

> <r_qp_glob>
   0.8341810

> <r_qp_QPpolrz>
    32.684

> <r_qp_QPlogPC16>
    11.692

> <r_qp_QPlogPoct>
    17.866

> <r_qp_QPlogPw>
    11.671

> <r_qp_QPlogPo/w>
     2.326

> <r_qp_QPlogS>
    -3.960

> <r_qp_CIQPlogS>
    -5.076

> <r_qp_QPlogHERG>
    -5.517

> <r_qp_QPPCaco>
   110.162

> <r_qp_QPlogBB>
    -1.832

> <r_qp_QPPMDCK>
    45.593

> <r_qp_QPlogKp>
    -3.683

> <r_qp_IP(eV)>
     8.973

> <r_qp_EA(eV)>
     0.569

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.093

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.114

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   115.696

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0077

$$$$
AN_UY_108
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    1.4360    0.7600    0.3640 C   0  0  0  0  0  0
    0.2030    1.4190    0.4180 C   0  0  0  0  0  0
    0.1500    2.4840    0.2100 H   0  0  0  0  0  0
   -0.9430    0.6940    0.7400 C   0  0  0  0  0  0
   -2.1580    1.3160    0.7990 O   0  0  0  0  0  0
   -2.0490    2.2580    0.5900 H   0  0  0  0  0  0
   -0.8570   -0.6740    1.0050 C   0  0  0  0  0  0
   -1.9900   -1.3730    1.3200 O   0  0  0  0  0  0
   -1.7520   -2.3020    1.4680 H   0  0  0  0  0  0
    0.3750   -1.3260    0.9500 C   0  0  0  0  0  0
    0.4580   -2.3900    1.1560 H   0  0  0  0  0  0
    1.5250   -0.6020    0.6280 C   0  0  0  0  0  0
    2.7000   -1.3040    0.5980 O   0  0  0  0  0  0
    3.8510   -0.6350    0.2620 C   0  0  0  0  0  0
    3.9150    0.7250   -0.0400 C   0  0  0  0  0  0
    2.6620    1.4960    0.0330 C   0  0  0  0  0  0
    2.5960    2.7040   -0.1560 O   0  0  0  0  0  0
    5.0100   -1.4100    0.2440 C   0  0  0  0  0  0
    4.9620   -2.4680    0.4930 H   0  0  0  0  0  0
    6.2360   -0.8370   -0.0870 C   0  0  0  0  0  0
    7.3040   -1.6890   -0.0520 O   0  0  0  0  0  0
    8.1360   -1.1910   -0.0420 H   0  0  0  0  0  0
    6.3330    0.5190   -0.4330 C   0  0  0  0  0  0
    7.6420    1.1410   -0.8770 C   0  0  0  0  0  0
    8.3600    1.8180    0.2590 C   0  0  0  0  0  0
    8.5320    1.1800    1.1270 H   0  0  0  0  0  0
    8.8050    3.0890    0.3220 C   0  0  0  0  0  0
    9.4990    3.5930    1.5630 C   0  0  0  0  0  0
    9.5670    2.8270    2.3430 H   0  0  0  0  0  0
    8.9530    4.4450    1.9820 H   0  0  0  0  0  0
   10.5180    3.9150    1.3240 H   0  0  0  0  0  0
    8.6920    4.1160   -0.7710 C   0  0  0  0  0  0
    8.2370    3.7350   -1.6870 H   0  0  0  0  0  0
    9.6850    4.4930   -1.0380 H   0  0  0  0  0  0
    8.0840    4.9610   -0.4300 H   0  0  0  0  0  0
    7.4400    1.8150   -1.7150 H   0  0  0  0  0  0
    8.3020    0.3780   -1.3060 H   0  0  0  0  0  0
    5.1520    1.2950   -0.3760 C   0  0  0  0  0  0
    5.2150    2.6310   -0.6710 O   0  0  0  0  0  0
    6.0240    2.9990   -0.2790 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  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
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 38  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 23  1  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 38  2  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
81

> <s_m_entry_name>
CamMedNP_druglike.81

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   328.321

> <r_qp_dipole>
     5.355

> <r_qp_SASA>
   575.584

> <r_qp_FOSA>
   194.925

> <r_qp_FISA>
   204.400

> <r_qp_PISA>
   176.260

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   994.264

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0288440

> <r_qp_ACxDN^.5/SA>
   0.0135410

> <r_qp_glob>
   0.8369970

> <r_qp_QPpolrz>
    31.467

> <r_qp_QPlogPC16>
    10.777

> <r_qp_QPlogPoct>
    17.579

> <r_qp_QPlogPw>
    11.196

> <r_qp_QPlogPo/w>
     2.083

> <r_qp_QPlogS>
    -3.940

> <r_qp_CIQPlogS>
    -4.761

> <r_qp_QPlogHERG>
    -5.010

> <r_qp_QPPCaco>
   114.177

> <r_qp_QPlogBB>
    -1.743

> <r_qp_QPPMDCK>
    47.392

> <r_qp_QPlogKp>
    -4.090

> <r_qp_IP(eV)>
     8.823

> <r_qp_EA(eV)>
     0.616

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.079

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    75.968

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   116.377

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.003064

$$$$
DPG_UY_011
                    3D
 Structure written by MMmdl.
 52 53  0  0  1  0            999 V2000
    1.3430    0.6380   -0.9590 C   0  0  0  0  0  0
    2.7260    1.1800   -0.7040 C   0  0  0  0  0  0
    3.6930    0.3360    0.1650 C   0  0  2  0  0  0
    4.6140    0.9390    0.2200 H   0  0  0  0  0  0
    4.1230   -0.9590   -0.5480 C   0  0  0  0  0  0
    5.1770   -1.5830    0.1730 O   0  0  0  0  0  0
    5.4610   -2.3560   -0.3440 H   0  0  0  0  0  0
    4.4950   -0.7320   -1.5520 H   0  0  0  0  0  0
    3.3080   -1.6800   -0.6410 H   0  0  0  0  0  0
    3.2960    0.1150    1.6650 C   0  0  2  0  0  0
    4.1720   -0.3360    2.1530 H   0  0  0  0  0  0
    2.0980   -0.8450    1.8810 C   0  0  0  0  0  0
    2.2030   -1.7100    3.1200 C   0  0  0  0  0  0
    1.9780   -1.5330    1.0390 H   0  0  0  0  0  0
    1.1630   -0.2740    1.9250 H   0  0  0  0  0  0
    3.0720    1.4650    2.3740 C   0  0  0  0  0  0
    2.9420    1.2850    3.7760 O   0  0  0  0  0  0
    2.8770    2.1680    4.1780 H   0  0  0  0  0  0
    2.1680    1.9640    2.0180 H   0  0  0  0  0  0
    3.9250    2.1300    2.2010 H   0  0  0  0  0  0
    2.6400    2.1850   -0.2690 H   0  0  0  0  0  0
    3.1970    1.3560   -1.6810 H   0  0  0  0  0  0
    0.2370    1.1590   -0.2710 C   0  0  0  0  0  0
    0.3770    1.9640    0.4490 H   0  0  0  0  0  0
   -1.0620    0.6690   -0.4730 C   0  0  0  0  0  0
   -1.9930    1.3010    0.3060 O   0  0  0  0  0  0
   -3.3590    0.9530    0.1410 C   0  0  0  0  0  0
   -3.9450    1.5980    0.8030 H   0  0  0  0  0  0
   -3.5450   -0.0800    0.4520 H   0  0  0  0  0  0
   -3.7000    1.1440   -0.8810 H   0  0  0  0  0  0
   -1.2500   -0.3630   -1.3950 C   0  0  0  0  0  0
   -2.4860   -0.9020   -1.6190 O   0  0  0  0  0  0
   -2.4160   -1.6070   -2.2840 H   0  0  0  0  0  0
   -0.1640   -0.8720   -2.1160 C   0  0  0  0  0  0
   -0.2970   -1.6640   -2.8480 H   0  0  0  0  0  0
    1.1210   -0.3680   -1.9040 C   0  0  0  0  0  0
    1.9440   -0.7700   -2.4890 H   0  0  0  0  0  0
    1.3480   -1.5080    4.2060 C   0  0  0  0  0  0
    0.6100   -0.7100    4.1820 H   0  0  0  0  0  0
    1.4410   -2.3190    5.3390 C   0  0  0  0  0  0
    0.7630   -2.1300    6.1670 H   0  0  0  0  0  0
    2.3910   -3.3450    5.4000 C   0  0  0  0  0  0
    2.4390   -4.1150    6.5300 O   0  0  0  0  0  0
    1.7550   -3.8170    7.1510 H   0  0  0  0  0  0
    3.2590   -3.5660    4.3240 C   0  0  0  0  0  0
    4.2420   -4.5120    4.2010 O   0  0  0  0  0  0
    4.5030   -5.3610    5.3070 C   0  0  0  0  0  0
    5.3430   -6.0080    5.0340 H   0  0  0  0  0  0
    3.6500   -6.0140    5.5170 H   0  0  0  0  0  0
    4.8110   -4.7880    6.1880 H   0  0  0  0  0  0
    3.1500   -2.7430    3.1920 C   0  0  0  0  0  0
    3.8240   -2.9110    2.3540 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 23  2  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 10  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
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 16  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 13 38  2  0  0  0
 13 51  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 31  2  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
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 51  2  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
82

> <s_m_entry_name>
CamMedNP_druglike.82

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
13

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   362.422

> <r_qp_dipole>
     3.885

> <r_qp_SASA>
   616.902

> <r_qp_FOSA>
   288.092

> <r_qp_FISA>
   145.238

> <r_qp_PISA>
   183.571

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.785

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0134290

> <r_qp_ACxDN^.5/SA>
   0.0207490

> <r_qp_glob>
   0.8473660

> <r_qp_QPpolrz>
    32.226

> <r_qp_QPlogPC16>
    11.896

> <r_qp_QPlogPoct>
    19.671

> <r_qp_QPlogPw>
    12.735

> <r_qp_QPlogPo/w>
     2.440

> <r_qp_QPlogS>
    -2.908

> <r_qp_CIQPlogS>
    -4.563

> <r_qp_QPlogHERG>
    -4.877

> <r_qp_QPPCaco>
   415.531

> <r_qp_QPlogBB>
    -1.568

> <r_qp_QPPMDCK>
   191.472

> <r_qp_QPlogKp>
    -2.301

> <r_qp_IP(eV)>
     8.401

> <r_qp_EA(eV)>
    -0.166

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
    -0.223

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.103

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.146

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
2.239047

$$$$
PTA_UDS_153
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.5190    0.9420   -0.2470 C   0  0  0  0  0  0
    0.3120    1.6210   -0.0860 C   0  0  0  0  0  0
    0.2150    2.6560   -0.3990 H   0  0  0  0  0  0
   -0.7770    0.9620    0.4840 C   0  0  0  0  0  0
   -1.9380    1.6650    0.6260 O   0  0  0  0  0  0
   -2.6090    1.0920    1.0340 H   0  0  0  0  0  0
   -0.6800   -0.3670    0.8940 C   0  0  0  0  0  0
   -1.5210   -0.8890    1.3380 H   0  0  0  0  0  0
    0.5290   -1.0350    0.7280 C   0  0  0  0  0  0
    0.5990   -2.3400    1.1410 O   0  0  0  0  0  0
    1.5170   -2.6580    0.9540 H   0  0  0  0  0  0
    1.6260   -0.3800    0.1590 C   0  0  0  0  0  0
    2.9030   -1.0710   -0.0130 C   0  0  0  0  0  0
    2.9880   -2.2430    0.3490 O   0  0  0  0  0  0
    4.0200   -0.2990   -0.6100 C   0  0  0  0  0  0
    5.2360   -0.9420   -0.7340 O   0  0  0  0  0  0
    5.9080   -0.3110   -1.0420 H   0  0  0  0  0  0
    3.7760    0.9750   -0.9730 C   0  0  0  0  0  0
    4.7990    1.8400   -1.5810 C   0  0  0  0  0  0
    2.5630    1.6280   -0.8090 O   0  0  0  0  0  0
    5.3270    1.5580   -2.8490 C   0  0  0  0  0  0
    4.9860    0.6920   -3.4140 H   0  0  0  0  0  0
    6.2930    2.3960   -3.4130 C   0  0  0  0  0  0
    6.7010    2.1780   -4.3960 H   0  0  0  0  0  0
    6.7260    3.5180   -2.7150 C   0  0  0  0  0  0
    7.6670    4.3110   -3.3050 O   0  0  0  0  0  0
    7.8700    5.0520   -2.7100 H   0  0  0  0  0  0
    6.2080    3.8190   -1.4590 C   0  0  0  0  0  0
    6.5330    4.6960   -0.9080 H   0  0  0  0  0  0
    5.2430    2.9800   -0.8940 C   0  0  0  0  0  0
    4.8380    3.2240    0.0860 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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 18  2  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 21  2  0  0  0
 19 30  1  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
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
83

> <s_m_entry_name>
CamMedNP_druglike.83

> <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>
-2

> <r_qp_mol_MW>
   286.240

> <r_qp_dipole>
     5.518

> <r_qp_SASA>
   499.234

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   235.887

> <r_qp_PISA>
   263.346

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   836.713

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0363870

> <r_qp_ACxDN^.5/SA>
   0.0156120

> <r_qp_glob>
   0.8601590

> <r_qp_QPpolrz>
    27.278

> <r_qp_QPlogPC16>
    10.138

> <r_qp_QPlogPoct>
    16.619

> <r_qp_QPlogPw>
    12.260

> <r_qp_QPlogPo/w>
     1.031

> <r_qp_QPlogS>
    -3.026

> <r_qp_CIQPlogS>
    -4.073

> <r_qp_QPlogHERG>
    -5.051

> <r_qp_QPPCaco>
    57.409

> <r_qp_QPlogBB>
    -1.803

> <r_qp_QPPMDCK>
    22.540

> <r_qp_QPlogKp>
    -4.555

> <r_qp_IP(eV)>
     9.110

> <r_qp_EA(eV)>
     0.790

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.204

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    64.464

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   119.340

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.007507

$$$$
SNG_UY_012
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.3400    0.5450   -0.5560 C   0  0  0  0  0  0
    0.1900    1.2240   -0.9720 C   0  0  0  0  0  0
    0.2850    2.1870   -1.4630 H   0  0  0  0  0  0
   -1.0560    0.6510   -0.7480 C   0  0  0  0  0  0
   -2.2080    1.2700   -1.1340 O   0  0  0  0  0  0
   -1.9910    2.1130   -1.5670 H   0  0  0  0  0  0
   -1.1670   -0.5830   -0.1180 C   0  0  0  0  0  0
   -2.1560   -1.0030    0.0420 H   0  0  0  0  0  0
   -0.0140   -1.2560    0.2960 C   0  0  0  0  0  0
   -0.1520   -2.4670    0.9130 O   0  0  0  0  0  0
   -1.0900   -2.7040    0.9800 H   0  0  0  0  0  0
    1.2520   -0.6960    0.0790 C   0  0  0  0  0  0
    2.5070   -1.3520    0.4900 C   0  0  0  0  0  0
    2.5300   -2.4420    1.0490 O   0  0  0  0  0  0
    3.7760   -0.6290    0.1960 C   0  0  0  0  0  0
    4.9550   -1.2300    0.6010 O   0  0  0  0  0  0
    5.7000   -0.6290    0.4360 H   0  0  0  0  0  0
    3.7020    0.5550   -0.4330 C   0  0  0  0  0  0
    4.8950    1.3370   -0.7860 C   0  0  0  0  0  0
    2.5290    1.1760   -0.8130 O   0  0  0  0  0  0
    5.7510    0.9080   -1.8120 C   0  0  0  0  0  0
    5.5320   -0.0010   -2.3700 H   0  0  0  0  0  0
    6.8930    1.6460   -2.1350 C   0  0  0  0  0  0
    7.5420    1.2970   -2.9330 H   0  0  0  0  0  0
    7.1740    2.8150   -1.4330 C   0  0  0  0  0  0
    8.2780    3.5660   -1.7150 O   0  0  0  0  0  0
    8.7730    3.1340   -2.4310 H   0  0  0  0  0  0
    6.3320    3.2560   -0.4180 C   0  0  0  0  0  0
    6.5620    4.1710    0.1200 H   0  0  0  0  0  0
    5.1900    2.5190   -0.0940 C   0  0  0  0  0  0
    4.5370    2.8720    0.7010 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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 18  2  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 21  2  0  0  0
 19 30  1  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
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
84

> <s_m_entry_name>
CamMedNP_druglike.84

> <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>
-2

> <r_qp_mol_MW>
   286.240

> <r_qp_dipole>
     5.970

> <r_qp_SASA>
   500.768

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   237.856

> <r_qp_PISA>
   262.912

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   839.087

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0424730

> <r_qp_ACxDN^.5/SA>
   0.0155650

> <r_qp_glob>
   0.8591450

> <r_qp_QPpolrz>
    27.369

> <r_qp_QPlogPC16>
    10.168

> <r_qp_QPlogPoct>
    16.741

> <r_qp_QPlogPw>
    12.274

> <r_qp_QPlogPo/w>
     1.030

> <r_qp_QPlogS>
    -3.050

> <r_qp_CIQPlogS>
    -4.073

> <r_qp_QPlogHERG>
    -5.065

> <r_qp_QPPCaco>
    54.993

> <r_qp_QPlogBB>
    -1.826

> <r_qp_QPPMDCK>
    21.517

> <r_qp_QPlogKp>
    -4.593

> <r_qp_IP(eV)>
     9.049

> <r_qp_EA(eV)>
     0.468

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.199

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    64.126

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   120.447

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.006507

$$$$
TAL_UDS_016
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.5550    0.3140   -1.1040 C   0  0  0  0  0  0
    0.2210    0.5970   -1.4050 C   0  0  0  0  0  0
   -0.0110    1.3210   -2.1800 H   0  0  0  0  0  0
   -0.7900   -0.0570   -0.7010 C   0  0  0  0  0  0
   -2.1080    0.1850   -0.9600 O   0  0  0  0  0  0
   -0.4890   -0.9850    0.2930 C   0  0  0  0  0  0
   -1.2850   -1.4880    0.8340 H   0  0  0  0  0  0
    1.1060   -2.1780    1.5680 O   0  0  0  0  0  0
    2.0900   -2.2510    1.6440 H   0  0  0  0  0  0
    0.8420   -1.2600    0.5850 C   0  0  0  0  0  0
    1.8620   -0.6110   -0.1140 C   0  0  0  0  0  0
   -2.1800    0.8390   -1.6760 H   0  0  0  0  0  0
    3.2660   -0.8900    0.1830 C   0  0  0  0  0  0
    4.2860   -0.1570   -0.6030 C   0  0  0  0  0  0
    3.8520    0.7040   -1.5420 C   0  0  0  0  0  0
    2.5200    0.9770   -1.8170 O   0  0  0  0  0  0
    3.5290   -1.7100    1.0610 O   0  0  0  0  0  0
    5.6130   -0.4070   -0.3080 O   0  0  0  0  0  0
    6.1780    0.1890   -0.8270 H   0  0  0  0  0  0
    4.7730    1.4720   -2.3920 C   0  0  0  0  0  0
    5.5170    0.8350   -3.3970 C   0  0  0  0  0  0
    5.4110   -0.2350   -3.5680 H   0  0  0  0  0  0
    6.3990    1.5670   -4.1970 C   0  0  0  0  0  0
    6.9650    1.0550   -4.9700 H   0  0  0  0  0  0
    6.5320    2.9380   -3.9930 C   0  0  0  0  0  0
    7.3810    3.6910   -4.7510 O   0  0  0  0  0  0
    7.8290    3.1100   -5.3870 H   0  0  0  0  0  0
    5.7960    3.5850   -3.0050 C   0  0  0  0  0  0
    5.9080    4.6560   -2.8600 H   0  0  0  0  0  0
    4.9140    2.8540   -2.2060 C   0  0  0  0  0  0
    4.3420    3.3700   -1.4380 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 17  2  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 20 30  1  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
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
85

> <s_m_entry_name>
CamMedNP_druglike.85

> <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>
-2

> <r_qp_mol_MW>
   286.240

> <r_qp_dipole>
     7.879

> <r_qp_SASA>
   499.198

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   236.248

> <r_qp_PISA>
   262.950

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   836.815

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0741940

> <r_qp_ACxDN^.5/SA>
   0.0156140

> <r_qp_glob>
   0.8602900

> <r_qp_QPpolrz>
    27.278

> <r_qp_QPlogPC16>
    10.140

> <r_qp_QPlogPoct>
    17.139

> <r_qp_QPlogPw>
    12.260

> <r_qp_QPlogPo/w>
     1.029

> <r_qp_QPlogS>
    -3.026

> <r_qp_CIQPlogS>
    -4.073

> <r_qp_QPlogHERG>
    -5.047

> <r_qp_QPPCaco>
    56.959

> <r_qp_QPlogBB>
    -1.806

> <r_qp_QPPMDCK>
    22.349

> <r_qp_QPlogKp>
    -4.563

> <r_qp_IP(eV)>
     9.144

> <r_qp_EA(eV)>
     0.777

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.204

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    64.390

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   119.639

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.007379

$$$$
ZTF_UY_073
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.3190    0.5940   -0.3720 C   0  0  0  0  0  0
    0.1470    1.3160   -0.6070 C   0  0  0  0  0  0
    0.1920    2.3280   -0.9980 H   0  0  0  0  0  0
   -1.0860    0.7300   -0.3420 C   0  0  0  0  0  0
   -2.2060    1.4680   -0.5900 O   0  0  0  0  0  0
   -2.9950    0.9410   -0.3780 H   0  0  0  0  0  0
   -1.1660   -0.5650    0.1600 C   0  0  0  0  0  0
   -2.1330   -1.0120    0.3660 H   0  0  0  0  0  0
    0.0120   -1.2830    0.3960 C   0  0  0  0  0  0
   -0.0790   -2.5530    0.8910 O   0  0  0  0  0  0
   -1.0080   -2.8020    1.0190 H   0  0  0  0  0  0
    1.2620   -0.7100    0.1300 C   0  0  0  0  0  0
    2.5330   -1.4160    0.3500 C   0  0  0  0  0  0
    2.6240   -2.5560    0.7830 O   0  0  0  0  0  0
    3.7640   -0.6830    0.0170 C   0  0  0  0  0  0
    4.6980   -1.2030    0.1920 H   0  0  0  0  0  0
    3.6840    0.5620   -0.4630 C   0  0  0  0  0  0
    4.8940    1.3350   -0.7980 C   0  0  0  0  0  0
    2.4960    1.2410   -0.6590 O   0  0  0  0  0  0
    5.9360    0.7670   -1.5510 C   0  0  0  0  0  0
    5.8660   -0.2570   -1.9120 H   0  0  0  0  0  0
    7.0810    1.5080   -1.8630 C   0  0  0  0  0  0
    7.8680    1.0390   -2.4450 H   0  0  0  0  0  0
    7.1900    2.8260   -1.4270 C   0  0  0  0  0  0
    8.3060    3.5600   -1.7220 O   0  0  0  0  0  0
    8.9290    3.0020   -2.2130 H   0  0  0  0  0  0
    6.1590    3.4050   -0.6880 C   0  0  0  0  0  0
    6.2830    4.7010   -0.2660 O   0  0  0  0  0  0
    5.4800    4.9520    0.2180 H   0  0  0  0  0  0
    5.0130    2.6690   -0.3770 C   0  0  0  0  0  0
    4.2130    3.1220    0.2020 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 30  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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 30  2  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
86

> <s_m_entry_name>
CamMedNP_druglike.86

> <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>
-2

> <r_qp_mol_MW>
   286.240

> <r_qp_dipole>
     3.638

> <r_qp_SASA>
   502.149

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   247.673

> <r_qp_PISA>
   254.476

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   839.174

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0157700

> <r_qp_ACxDN^.5/SA>
   0.0155220

> <r_qp_glob>
   0.8568410

> <r_qp_QPpolrz>
    27.292

> <r_qp_QPlogPC16>
    10.166

> <r_qp_QPlogPoct>
    16.377

> <r_qp_QPlogPw>
    12.287

> <r_qp_QPlogPo/w>
     0.951

> <r_qp_QPlogS>
    -3.072

> <r_qp_CIQPlogS>
    -4.073

> <r_qp_QPlogHERG>
    -5.062

> <r_qp_QPPCaco>
    44.383

> <r_qp_QPlogBB>
    -1.927

> <r_qp_QPPMDCK>
    17.067

> <r_qp_QPlogKp>
    -4.804

> <r_qp_IP(eV)>
     9.022

> <r_qp_EA(eV)>
     0.633

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.201

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    61.996

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   121.049

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.003809

$$$$
AYI_GOD_UB_007
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.2710    0.5260    0.8860 C   0  0  0  0  0  0
    0.2110    1.1330    1.5630 C   0  0  0  0  0  0
    0.4140    1.9580    2.2400 H   0  0  0  0  0  0
   -1.0900    0.6760    1.3500 C   0  0  0  0  0  0
   -2.1550    1.2480    1.9830 O   0  0  0  0  0  0
   -1.8400    1.9730    2.5480 H   0  0  0  0  0  0
    0.2870   -2.3560   -1.3930 H   0  0  0  0  0  0
    4.1870   -1.8840   -1.6900 H   0  0  0  0  0  0
    8.7060    2.4100    2.7570 H   0  0  0  0  0  0
   -1.3460   -0.3810    0.4810 C   0  0  0  0  0  0
   -2.3630   -0.7280    0.3230 H   0  0  0  0  0  0
   -0.2850   -0.9930   -0.1760 C   0  0  0  0  0  0
   -0.5690   -2.0400   -1.0120 O   0  0  0  0  0  0
    1.0220   -0.5450    0.0330 C   0  0  0  0  0  0
    2.1490   -1.2130   -0.6170 C   0  0  0  0  0  0
    3.5400   -0.7430   -0.2500 C   0  0  2  0  0  0
    3.8870   -1.3520    0.5930 H   0  0  0  0  0  0
    3.4840    0.7480    0.1000 C   0  0  2  0  0  0
    3.1950    1.3400   -0.7810 H   0  0  0  0  0  0
    4.8340    1.2560    0.5860 C   0  0  0  0  0  0
    2.5220    1.0160    1.1390 O   0  0  0  0  0  0
    4.3870   -0.9820   -1.3720 O   0  0  0  0  0  0
    5.2650    1.0380    1.9070 C   0  0  0  0  0  0
    4.6280    0.5090    2.6120 H   0  0  0  0  0  0
    6.5110    1.5020    2.3390 C   0  0  0  0  0  0
    6.8140    1.3240    3.3660 H   0  0  0  0  0  0
    7.3350    2.1830    1.4480 C   0  0  0  0  0  0
    8.5580    2.6540    1.8290 O   0  0  0  0  0  0
    6.9340    2.4020    0.1360 C   0  0  0  0  0  0
    7.5890    2.9300   -0.5510 H   0  0  0  0  0  0
    5.6890    1.9370   -0.2960 C   0  0  0  0  0  0
    5.3930    2.1060   -1.3290 H   0  0  0  0  0  0
    1.9290   -2.1400   -1.3980 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  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 10  2  0  0  0
  5  6  1  0  0  0
  7 13  1  0  0  0
  8 22  1  0  0  0
  9 28  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 33  2  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
 20 23  2  0  0  0
 20 31  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
87

> <s_m_entry_name>
CamMedNP_druglike.87

> <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>
-2

> <r_qp_mol_MW>
   288.256

> <r_qp_dipole>
     4.634

> <r_qp_SASA>
   500.099

> <r_qp_FOSA>
    27.822

> <r_qp_FISA>
   227.039

> <r_qp_PISA>
   245.238

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   848.312

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0253150

> <r_qp_ACxDN^.5/SA>
   0.0197410

> <r_qp_glob>
   0.8665880

> <r_qp_QPpolrz>
    27.569

> <r_qp_QPlogPC16>
    10.099

> <r_qp_QPlogPoct>
    17.165

> <r_qp_QPlogPw>
    13.261

> <r_qp_QPlogPo/w>
     0.745

> <r_qp_QPlogS>
    -2.827

> <r_qp_CIQPlogS>
    -3.602

> <r_qp_QPlogHERG>
    -4.860

> <r_qp_QPPCaco>
    69.646

> <r_qp_QPlogBB>
    -1.693

> <r_qp_QPPMDCK>
    27.775

> <r_qp_QPlogKp>
    -4.456

> <r_qp_IP(eV)>
     9.347

> <r_qp_EA(eV)>
     0.823

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.312

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    64.294

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   117.743

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.015031

$$$$
TNM_UY_010
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.1800    0.5200    0.7090 C   0  0  0  0  0  0
    0.0620    1.1420    1.2680 C   0  0  0  0  0  0
    0.1270    2.1840    1.5650 H   0  0  0  0  0  0
   -1.1210    0.4180    1.4230 C   0  0  0  0  0  0
   -2.2380    0.9910    1.9570 O   0  0  0  0  0  0
   -2.0410    1.9120    2.1940 H   0  0  0  0  0  0
   -1.2000   -0.9180    1.0400 C   0  0  0  0  0  0
   -2.1250   -1.4720    1.1680 H   0  0  0  0  0  0
   -0.0770   -1.5370    0.5050 C   0  0  0  0  0  0
   -0.1780   -2.8600    0.1600 O   0  0  0  0  0  0
    0.7110   -3.1480   -0.1610 H   0  0  0  0  0  0
    1.1120   -0.8200    0.3420 C   0  0  0  0  0  0
    2.3090   -1.4810   -0.1780 C   0  0  0  0  0  0
    2.2560   -2.6780   -0.4580 O   0  0  0  0  0  0
    3.5720   -0.6610   -0.2760 C   0  0  2  0  0  0
    4.1700   -1.0080   -1.1260 H   0  0  0  0  0  0
    4.3350   -0.8910    0.9080 O   0  0  0  0  0  0
    4.5620   -1.8400    0.9270 H   0  0  0  0  0  0
    3.2400    0.8320   -0.4230 C   0  0  1  0  0  0
    2.7950    1.3360   -1.7930 C   0  0  0  0  0  0
    4.1710    1.3720   -0.1990 H   0  0  0  0  0  0
    2.3060    1.2840    0.5830 O   0  0  0  0  0  0
    2.5400    0.4980   -2.8910 C   0  0  0  0  0  0
    2.6490   -0.5810   -2.8280 H   0  0  0  0  0  0
    2.1330    1.0300   -4.1200 C   0  0  0  0  0  0
    1.9430    0.3560   -4.9510 H   0  0  0  0  0  0
    1.9780    2.4050   -4.2600 C   0  0  0  0  0  0
    1.5820    2.9620   -5.4390 O   0  0  0  0  0  0
    1.4300    2.2540   -6.0870 H   0  0  0  0  0  0
    2.2260    3.2560   -3.1920 C   0  0  0  0  0  0
    2.1030    4.3280   -3.3100 H   0  0  0  0  0  0
    2.6320    2.7250   -1.9670 C   0  0  0  0  0  0
    2.8180    3.4040   -1.1360 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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  1  0  0  0
 15 19  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
 20 23  2  0  0  0
 20 32  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
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
88

> <s_m_entry_name>
CamMedNP_druglike.88

> <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>
-2

> <r_qp_mol_MW>
   288.256

> <r_qp_dipole>
     3.881

> <r_qp_SASA>
   486.801

> <r_qp_FOSA>
    33.001

> <r_qp_FISA>
   229.451

> <r_qp_PISA>
   224.349

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   843.671

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0178550

> <r_qp_ACxDN^.5/SA>
   0.0202810

> <r_qp_glob>
   0.8870120

> <r_qp_QPpolrz>
    27.184

> <r_qp_QPlogPC16>
    10.041

> <r_qp_QPlogPoct>
    16.962

> <r_qp_QPlogPw>
    13.103

> <r_qp_QPlogPo/w>
     0.698

> <r_qp_QPlogS>
    -2.629

> <r_qp_CIQPlogS>
    -3.602

> <r_qp_QPlogHERG>
    -4.430

> <r_qp_QPPCaco>
    66.072

> <r_qp_QPlogBB>
    -1.622

> <r_qp_QPPMDCK>
    26.238

> <r_qp_QPlogKp>
    -4.574

> <r_qp_IP(eV)>
     9.255

> <r_qp_EA(eV)>
     0.718

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.302

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    63.607

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   117.059

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.018073

$$$$
TNM_UY_012
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.3200    0.5920    0.5660 C   0  0  0  0  0  0
    0.2170    1.1910    1.1760 C   0  0  0  0  0  0
    0.3280    2.1680    1.6380 H   0  0  0  0  0  0
   -1.0120    0.5310    1.1720 C   0  0  0  0  0  0
   -2.1180    1.0850    1.7480 O   0  0  0  0  0  0
   -1.8860    1.9540    2.1150 H   0  0  0  0  0  0
   -1.1530   -0.7210    0.5770 C   0  0  0  0  0  0
   -2.1140   -1.2250    0.5800 H   0  0  0  0  0  0
   -0.0460   -1.3210   -0.0120 C   0  0  0  0  0  0
   -0.2130   -2.5580   -0.5750 O   0  0  0  0  0  0
    0.6600   -2.8370   -0.9440 H   0  0  0  0  0  0
    1.1900   -0.6680   -0.0100 C   0  0  0  0  0  0
    2.3700   -1.3120   -0.5870 C   0  0  0  0  0  0
    2.2510   -2.4120   -1.1260 O   0  0  0  0  0  0
    3.6940   -0.5920   -0.4420 C   0  0  1  0  0  0
    4.5120   -0.9650   -1.5490 O   0  0  0  0  0  0
    4.4310   -1.9350   -1.6440 H   0  0  0  0  0  0
    4.1660   -0.9420    0.4830 H   0  0  0  0  0  0
    3.4370    0.9190   -0.4220 C   0  0  2  0  0  0
    3.0220    1.2530   -1.3850 H   0  0  0  0  0  0
    4.7200    1.6980   -0.1670 C   0  0  0  0  0  0
    2.4970    1.2870    0.6060 O   0  0  0  0  0  0
    5.2400    1.8440    1.1310 C   0  0  0  0  0  0
    4.7210    1.4090    1.9830 H   0  0  0  0  0  0
    6.4240    2.5540    1.3520 C   0  0  0  0  0  0
    6.7980    2.6550    2.3660 H   0  0  0  0  0  0
    7.0960    3.1170    0.2720 C   0  0  0  0  0  0
    8.2540    3.8200    0.4430 O   0  0  0  0  0  0
    8.4800    3.8150    1.3870 H   0  0  0  0  0  0
    6.6060    2.9780   -1.0210 C   0  0  0  0  0  0
    7.1430    3.4180   -1.8560 H   0  0  0  0  0  0
    5.4230    2.2680   -1.2410 C   0  0  0  0  0  0
    5.0570    2.1560   -2.2600 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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 18  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 21 23  2  0  0  0
 21 32  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
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
89

> <s_m_entry_name>
CamMedNP_druglike.89

> <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>
-2

> <r_qp_mol_MW>
   288.256

> <r_qp_dipole>
     4.619

> <r_qp_SASA>
   495.896

> <r_qp_FOSA>
    27.823

> <r_qp_FISA>
   227.034

> <r_qp_PISA>
   241.040

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   848.475

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0251480

> <r_qp_ACxDN^.5/SA>
   0.0199090

> <r_qp_glob>
   0.8740440

> <r_qp_QPpolrz>
    27.535

> <r_qp_QPlogPC16>
    10.112

> <r_qp_QPlogPoct>
    17.165

> <r_qp_QPlogPw>
    13.222

> <r_qp_QPlogPo/w>
     0.749

> <r_qp_QPlogS>
    -2.764

> <r_qp_CIQPlogS>
    -3.602

> <r_qp_QPlogHERG>
    -4.720

> <r_qp_QPPCaco>
    69.653

> <r_qp_QPlogBB>
    -1.659

> <r_qp_QPPMDCK>
    27.778

> <r_qp_QPlogKp>
    -4.471

> <r_qp_IP(eV)>
     9.348

> <r_qp_EA(eV)>
     0.820

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.304

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    64.316

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   117.733

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.016796

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.7810    1.1680    0.1290 C   0  0  0  0  0  0
    0.5390    1.5960   -0.3540 C   0  0  0  0  0  0
    0.4250    2.3500   -1.4940 O   0  0  0  0  0  0
    1.3460    2.4850   -1.8390 H   0  0  0  0  0  0
   -0.6380    1.2730    0.3170 C   0  0  0  0  0  0
   -1.5880    1.6260   -0.0790 H   0  0  0  0  0  0
   -0.5920    0.5010    1.4860 C   0  0  0  0  0  0
   -1.8620    0.1890    2.2330 C   0  0  0  0  0  0
   -1.8030   -1.1090    2.8080 O   0  0  0  0  0  0
   -2.6480   -1.2540    3.2650 H   0  0  0  0  0  0
   -2.7240    0.2160    1.5580 H   0  0  0  0  0  0
   -2.0080    0.9250    3.0300 H   0  0  0  0  0  0
    0.6580    0.0860    1.9730 C   0  0  0  0  0  0
    0.7060   -0.5040    2.8890 H   0  0  0  0  0  0
    1.8380    0.4150    1.2920 C   0  0  0  0  0  0
    3.1340   -0.0330    1.8140 C   0  0  0  0  0  0
    3.1920   -0.6900    2.8470 O   0  0  0  0  0  0
    4.3680    0.3160    1.0870 C   0  0  0  0  0  0
    4.3240    1.0760   -0.0870 C   0  0  0  0  0  0
    3.0150    1.5260   -0.5970 C   0  0  0  0  0  0
    2.8710    2.1980   -1.6150 O   0  0  0  0  0  0
    5.5900   -0.1330    1.6060 C   0  0  0  0  0  0
    5.6100   -0.7240    2.5180 H   0  0  0  0  0  0
    6.7700    0.1820    0.9440 C   0  0  0  0  0  0
    7.9810   -0.2350    1.4120 O   0  0  0  0  0  0
    7.8400   -0.7500    2.2250 H   0  0  0  0  0  0
    6.7490    0.9380   -0.2220 C   0  0  0  0  0  0
    7.6900    1.1680   -0.7140 H   0  0  0  0  0  0
    5.5280    1.3850   -0.7360 C   0  0  0  0  0  0
    5.5380    2.1270   -1.8840 O   0  0  0  0  0  0
    6.4490    2.2460   -2.1980 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 13  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 29  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
90

> <s_m_entry_name>
CamMedNP_druglike.90

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   286.240

> <r_qp_dipole>
     2.719

> <r_qp_SASA>
   483.657

> <r_qp_FOSA>
    54.064

> <r_qp_FISA>
   265.847

> <r_qp_PISA>
   163.745

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   817.593

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.950

> <r_qp_dip^2/V>
   0.0090390

> <r_qp_ACxDN^.5/SA>
   0.0173980

> <r_qp_glob>
   0.8742840

> <r_qp_QPpolrz>
    24.919

> <r_qp_QPlogPC16>
     9.308

> <r_qp_QPlogPoct>
    14.737

> <r_qp_QPlogPw>
    11.492

> <r_qp_QPlogPo/w>
     0.255

> <r_qp_QPlogS>
    -2.389

> <r_qp_CIQPlogS>
    -3.540

> <r_qp_QPlogHERG>
    -4.347

> <r_qp_QPPCaco>
    29.845

> <r_qp_QPlogBB>
    -2.057

> <r_qp_QPPMDCK>
    11.114

> <r_qp_QPlogKp>
    -5.362

> <r_qp_IP(eV)>
     9.260

> <r_qp_EA(eV)>
     1.563

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.427

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    54.837

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   134.179

> <i_qp_#NandO>
6

> <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>
21

> <r_qp_Jm>
0.005077

$$$$
PTA_UDS_064
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.2460    0.6520    0.2260 C   0  0  0  0  0  0
    0.0620    1.3900    0.1820 C   0  0  0  0  0  0
    0.0820    2.4510    0.4120 H   0  0  0  0  0  0
   -1.1290    0.7470   -0.1580 C   0  0  0  0  0  0
   -2.3110    1.4280   -0.2150 O   0  0  0  0  0  0
   -2.1530    2.3600    0.0100 H   0  0  0  0  0  0
   -1.1530   -0.6150   -0.4510 C   0  0  0  0  0  0
   -2.0860   -1.1030   -0.7150 H   0  0  0  0  0  0
    0.0320   -1.3410   -0.4040 C   0  0  0  0  0  0
   -0.0220   -2.6780   -0.6970 O   0  0  0  0  0  0
    0.8980   -3.0320   -0.6170 H   0  0  0  0  0  0
    1.2310   -0.7080   -0.0660 C   0  0  0  0  0  0
    2.4880   -1.4600   -0.0160 C   0  0  0  0  0  0
    2.4600   -2.6640   -0.2620 O   0  0  0  0  0  0
    3.7200   -0.7080    0.3230 C   0  0  0  0  0  0
    5.0460   -1.3480    0.3920 C   0  0  0  0  0  0
    3.5680    0.5970    0.5900 C   0  0  0  0  0  0
    4.3800    1.2580    0.8720 H   0  0  0  0  0  0
    2.3960    1.3170    0.5650 O   0  0  0  0  0  0
    5.2250   -2.5400    1.1160 C   0  0  0  0  0  0
    4.3840   -2.9950    1.6310 H   0  0  0  0  0  0
    6.4840   -3.1310    1.1680 C   0  0  0  0  0  0
    6.7210   -4.2910    1.8540 O   0  0  0  0  0  0
    5.8790   -4.6010    2.2330 H   0  0  0  0  0  0
    7.5650   -2.5540    0.5100 C   0  0  0  0  0  0
    8.7900   -3.1530    0.5780 O   0  0  0  0  0  0
    8.6310   -3.9510    1.1240 H   0  0  0  0  0  0
    7.4110   -1.3840   -0.2150 C   0  0  0  0  0  0
    8.2580   -0.9440   -0.7320 H   0  0  0  0  0  0
    6.1500   -0.7830   -0.2760 C   0  0  0  0  0  0
    6.0380    0.1280   -0.8610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 20  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 19  1  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
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
91

> <s_m_entry_name>
CamMedNP_druglike.91

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   286.240

> <r_qp_dipole>
     5.105

> <r_qp_SASA>
   485.258

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   228.696

> <r_qp_PISA>
   256.562

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   820.145

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0317710

> <r_qp_ACxDN^.5/SA>
   0.0160620

> <r_qp_glob>
   0.8732110

> <r_qp_QPpolrz>
    25.908

> <r_qp_QPlogPC16>
     9.947

> <r_qp_QPlogPoct>
    16.030

> <r_qp_QPlogPw>
    11.911

> <r_qp_QPlogPo/w>
     0.985

> <r_qp_QPlogS>
    -2.643

> <r_qp_CIQPlogS>
    -4.073

> <r_qp_QPlogHERG>
    -4.807

> <r_qp_QPPCaco>
    67.170

> <r_qp_QPlogBB>
    -1.737

> <r_qp_QPPMDCK>
    26.709

> <r_qp_QPlogKp>
    -4.351

> <r_qp_IP(eV)>
     8.929

> <r_qp_EA(eV)>
     0.815

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.275

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    65.414

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   117.734

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.029027

$$$$
PTA_UDS_078
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.3640    0.5400   -0.5270 C   0  0  0  0  0  0
    0.2650    1.3180   -0.8950 C   0  0  0  0  0  0
    0.4090    2.3000   -1.3370 H   0  0  0  0  0  0
   -1.0170    0.8330   -0.6830 C   0  0  0  0  0  0
   -2.0610    1.6330   -1.0430 O   0  0  0  0  0  0
   -2.8950    1.1930   -0.8080 H   0  0  0  0  0  0
   -1.2210   -0.4230   -0.1200 C   0  0  0  0  0  0
   -2.2290   -0.7930    0.0360 H   0  0  0  0  0  0
   -0.1150   -1.2010    0.2430 C   0  0  0  0  0  0
   -0.3360   -2.4300    0.7970 O   0  0  0  0  0  0
   -1.2880   -2.6180    0.8410 H   0  0  0  0  0  0
    1.1880   -0.7220    0.0470 C   0  0  0  0  0  0
    2.3970   -1.4850    0.4220 C   0  0  0  0  0  0
    2.3450   -2.6240    0.8710 O   0  0  0  0  0  0
    3.7060   -0.8050    0.2320 C   0  0  0  0  0  0
    4.9830   -1.4220    0.6360 C   0  0  0  0  0  0
    3.6970    0.4000   -0.3480 C   0  0  0  0  0  0
    4.5890    0.9810   -0.5480 H   0  0  0  0  0  0
    2.5950    1.0960   -0.7660 O   0  0  0  0  0  0
    5.3430   -2.6730    0.1090 C   0  0  0  0  0  0
    4.6800   -3.1890   -0.5840 H   0  0  0  0  0  0
    6.5500   -3.2810    0.4670 C   0  0  0  0  0  0
    6.8000   -4.2490    0.0440 H   0  0  0  0  0  0
    7.4030   -2.6360    1.3580 C   0  0  0  0  0  0
    8.5910   -3.1940    1.7330 O   0  0  0  0  0  0
    8.6670   -4.0680    1.3160 H   0  0  0  0  0  0
    7.0700   -1.3990    1.8980 C   0  0  0  0  0  0
    7.7550   -0.9250    2.5940 H   0  0  0  0  0  0
    5.8620   -0.7990    1.5380 C   0  0  0  0  0  0
    5.5210    0.4140    2.0790 O   0  0  0  0  0  0
    6.2110    0.6880    2.7050 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 20  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
92

> <s_m_entry_name>
CamMedNP_druglike.92

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   286.240

> <r_qp_dipole>
     2.253

> <r_qp_SASA>
   485.066

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   225.724

> <r_qp_PISA>
   259.342

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   820.871

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0061840

> <r_qp_ACxDN^.5/SA>
   0.0160680

> <r_qp_glob>
   0.8740730

> <r_qp_QPpolrz>
    25.963

> <r_qp_QPlogPC16>
     9.958

> <r_qp_QPlogPoct>
    15.691

> <r_qp_QPlogPw>
    11.909

> <r_qp_QPlogPo/w>
     1.014

> <r_qp_QPlogS>
    -2.640

> <r_qp_CIQPlogS>
    -4.073

> <r_qp_QPlogHERG>
    -4.806

> <r_qp_QPPCaco>
    71.674

> <r_qp_QPlogBB>
    -1.708

> <r_qp_QPPMDCK>
    28.650

> <r_qp_QPlogKp>
    -4.286

> <r_qp_IP(eV)>
     8.799

> <r_qp_EA(eV)>
     0.321

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.273

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    66.087

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   118.246

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.033914

$$$$
PTA_UDS_120
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.3940    0.7870   -0.2930 C   0  0  0  0  0  0
    0.3060    1.5860   -0.6490 C   0  0  0  0  0  0
    0.4280    2.6640   -0.7000 H   0  0  0  0  0  0
   -0.9190    0.9820   -0.9340 C   0  0  0  0  0  0
   -2.0090    1.7230   -1.2870 O   0  0  0  0  0  0
   -1.7670    2.6640   -1.2960 H   0  0  0  0  0  0
   -1.0710   -0.4010   -0.8670 C   0  0  0  0  0  0
   -2.0290   -0.8590   -1.0900 H   0  0  0  0  0  0
    0.0190   -1.1880   -0.5100 C   0  0  0  0  0  0
   -0.1640   -2.5450   -0.4540 O   0  0  0  0  0  0
    0.7000   -2.9460   -0.1890 H   0  0  0  0  0  0
    1.2510   -0.5950   -0.2230 C   0  0  0  0  0  0
    2.4100   -1.4120    0.1500 C   0  0  0  0  0  0
    2.2730   -2.6320    0.2100 O   0  0  0  0  0  0
    3.6830   -0.7030    0.4240 C   0  0  0  0  0  0
    4.9180   -1.4020    0.8170 C   0  0  0  0  0  0
    3.6570    0.6340    0.3240 C   0  0  0  0  0  0
    4.5110    1.2740    0.5180 H   0  0  0  0  0  0
    2.5800    1.4180   -0.0210 O   0  0  0  0  0  0
    4.9170   -2.2980    1.8950 C   0  0  0  0  0  0
    4.0070   -2.5080    2.4510 H   0  0  0  0  0  0
    6.0990   -2.9280    2.2660 C   0  0  0  0  0  0
    6.0990   -3.7940    3.3230 O   0  0  0  0  0  0
    7.0260   -4.1040    3.3790 H   0  0  0  0  0  0
    7.2880   -2.6900    1.5810 C   0  0  0  0  0  0
    8.4070   -3.3440    2.0170 O   0  0  0  0  0  0
    9.1580   -3.0790    1.4580 H   0  0  0  0  0  0
    7.3090   -1.8160    0.5030 C   0  0  0  0  0  0
    8.2220   -1.6200   -0.0510 H   0  0  0  0  0  0
    6.1240   -1.1750    0.1230 C   0  0  0  0  0  0
    6.1490   -0.4970   -0.7280 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 20  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 19  1  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
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
93

> <s_m_entry_name>
CamMedNP_druglike.93

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   286.240

> <r_qp_dipole>
     7.974

> <r_qp_SASA>
   486.164

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   229.362

> <r_qp_PISA>
   256.802

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   821.525

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0773970

> <r_qp_ACxDN^.5/SA>
   0.0160320

> <r_qp_glob>
   0.8725620

> <r_qp_QPpolrz>
    25.965

> <r_qp_QPlogPC16>
     9.963

> <r_qp_QPlogPoct>
    16.678

> <r_qp_QPlogPw>
    11.919

> <r_qp_QPlogPo/w>
     0.988

> <r_qp_QPlogS>
    -2.658

> <r_qp_CIQPlogS>
    -4.073

> <r_qp_QPlogHERG>
    -4.819

> <r_qp_QPPCaco>
    66.200

> <r_qp_QPlogBB>
    -1.746

> <r_qp_QPPMDCK>
    26.293

> <r_qp_QPlogKp>
    -4.362

> <r_qp_IP(eV)>
     8.970

> <r_qp_EA(eV)>
     0.743

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.272

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    65.320

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   118.139

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.027365

$$$$
LBS_UY_071
                    3D
 Structure written by MMmdl.
 27 29  0  0  1  0            999 V2000
    1.3850    1.2400   -0.3680 C   0  0  0  0  0  0
    0.2210    1.9980   -0.2050 C   0  0  0  0  0  0
    0.2560    3.0800   -0.2840 H   0  0  0  0  0  0
   -0.9680    1.3320    0.0580 C   0  0  0  0  0  0
   -2.1540    1.9900    0.2310 O   0  0  0  0  0  0
   -1.9970    2.9460    0.1380 H   0  0  0  0  0  0
   -0.9950   -0.0600    0.1560 C   0  0  0  0  0  0
   -2.1810   -0.6870    0.4150 O   0  0  0  0  0  0
   -2.8260    0.0460    0.4850 H   0  0  0  0  0  0
    0.1610   -0.8120   -0.0060 C   0  0  0  0  0  0
    0.1240   -1.8940    0.0730 H   0  0  0  0  0  0
    1.3640   -0.1550   -0.2710 C   0  0  0  0  0  0
    2.4780   -0.9480   -0.4220 O   0  0  0  0  0  0
    3.6810   -0.3360   -0.6830 C   0  0  0  0  0  0
    3.8340    1.0400   -0.8030 C   0  0  0  0  0  0
    2.6600    1.8940   -0.6450 C   0  0  0  0  0  0
    2.7820    3.1120   -0.7490 O   0  0  0  0  0  0
    4.7960   -1.1630   -0.8310 C   0  0  0  0  0  0
    4.6980   -2.2420   -0.7410 H   0  0  0  0  0  0
    6.0450   -0.6000   -1.0970 C   0  0  0  0  0  0
    7.1060   -1.4490   -1.2340 O   0  0  0  0  0  0
    7.9070   -0.9300   -1.4150 H   0  0  0  0  0  0
    6.2030    0.7790   -1.2180 C   0  0  0  0  0  0
    7.1700    1.2270   -1.4240 H   0  0  0  0  0  0
    5.0880    1.5970   -1.0690 C   0  0  0  0  0  0
    5.2630    2.9510   -1.1920 O   0  0  0  0  0  0
    4.3770    3.3710   -1.0580 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  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
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 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 23  1  0  0  0
 21 22  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>
94

> <s_m_entry_name>
CamMedNP_druglike.94

> <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>
-2

> <r_qp_mol_MW>
   260.203

> <r_qp_dipole>
     1.535

> <r_qp_SASA>
   442.559

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   235.819

> <r_qp_PISA>
   206.740

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   731.254

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0032230

> <r_qp_ACxDN^.5/SA>
   0.0176120

> <r_qp_glob>
   0.8869630

> <r_qp_QPpolrz>
    22.517

> <r_qp_QPlogPC16>
     8.837

> <r_qp_QPlogPoct>
    14.459

> <r_qp_QPlogPw>
    11.738

> <r_qp_QPlogPo/w>
     0.366

> <r_qp_QPlogS>
    -2.152

> <r_qp_CIQPlogS>
    -3.467

> <r_qp_QPlogHERG>
    -4.347

> <r_qp_QPPCaco>
    57.495

> <r_qp_QPlogBB>
    -1.676

> <r_qp_QPPMDCK>
    22.576

> <r_qp_QPlogKp>
    -4.753

> <r_qp_IP(eV)>
     9.115

> <r_qp_EA(eV)>
     0.968

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.423

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    60.581

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   118.535

> <i_qp_#NandO>
6

> <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>
19

> <r_qp_Jm>
0.032361

$$$$
LBS_UY_073
                    3D
 Structure written by MMmdl.
 27 29  0  0  1  0            999 V2000
    1.4400    1.2190   -0.2740 C   0  0  0  0  0  0
    0.2730    1.9650   -0.0670 C   0  0  0  0  0  0
    0.2830    3.0470   -0.1800 H   0  0  0  0  0  0
   -0.9130    1.3180    0.2880 C   0  0  0  0  0  0
   -1.8130    1.9030    0.4470 H   0  0  0  0  0  0
   -0.9090   -0.0660    0.4290 C   0  0  0  0  0  0
   -2.0360   -0.7630    0.7750 O   0  0  0  0  0  0
   -2.7650   -0.1280    0.8870 H   0  0  0  0  0  0
    0.2580   -0.8040    0.2210 C   0  0  0  0  0  0
    0.2010   -2.1630    0.3750 O   0  0  0  0  0  0
   -0.7310   -2.3420    0.6200 H   0  0  0  0  0  0
    1.4470   -0.1700   -0.1330 C   0  0  0  0  0  0
    2.5650   -0.9470   -0.3250 O   0  0  0  0  0  0
    3.7410   -0.3280   -0.6750 C   0  0  0  0  0  0
    3.8630    1.0460   -0.8460 C   0  0  0  0  0  0
    2.6840    1.8850   -0.6450 C   0  0  0  0  0  0
    2.7800    3.1010   -0.7930 O   0  0  0  0  0  0
    4.8600   -1.1400   -0.8640 C   0  0  0  0  0  0
    4.7840   -2.2170   -0.7350 H   0  0  0  0  0  0
    6.0820   -0.5660   -1.2200 C   0  0  0  0  0  0
    7.1490   -1.4010   -1.3940 O   0  0  0  0  0  0
    7.9290   -0.8730   -1.6380 H   0  0  0  0  0  0
    6.2080    0.8110   -1.3920 C   0  0  0  0  0  0
    7.1530    1.2680   -1.6690 H   0  0  0  0  0  0
    5.0890    1.6150   -1.2030 C   0  0  0  0  0  0
    5.2320    2.9660   -1.3760 O   0  0  0  0  0  0
    4.3480    3.3750   -1.2030 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 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 23  1  0  0  0
 21 22  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>
95

> <s_m_entry_name>
CamMedNP_druglike.95

> <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>
-2

> <r_qp_mol_MW>
   260.203

> <r_qp_dipole>
     4.141

> <r_qp_SASA>
   444.741

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   232.531

> <r_qp_PISA>
   212.209

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   733.566

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0233720

> <r_qp_ACxDN^.5/SA>
   0.0175250

> <r_qp_glob>
   0.8844720

> <r_qp_QPpolrz>
    22.661

> <r_qp_QPlogPC16>
     8.858

> <r_qp_QPlogPoct>
    14.773

> <r_qp_QPlogPw>
    11.758

> <r_qp_QPlogPo/w>
     0.406

> <r_qp_QPlogS>
    -2.185

> <r_qp_CIQPlogS>
    -3.467

> <r_qp_QPlogHERG>
    -4.413

> <r_qp_QPPCaco>
    61.774

> <r_qp_QPlogBB>
    -1.659

> <r_qp_QPPMDCK>
    24.398

> <r_qp_QPlogKp>
    -4.673

> <r_qp_IP(eV)>
     9.099

> <r_qp_EA(eV)>
     0.946

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.420

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    61.376

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   117.841

> <i_qp_#NandO>
6

> <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>
19

> <r_qp_Jm>
0.036073

$$$$
LBS_UY_291
                    3D
 Structure written by MMmdl.
 19 19  0  0  1  0            999 V2000
    1.1450    0.8180   -0.1880 C   0  0  2  0  0  0
    2.2750    1.4690    0.3880 O   0  0  0  0  0  0
    2.2780    2.3690    0.0190 H   0  0  0  0  0  0
    1.1990    0.9820   -1.2720 H   0  0  0  0  0  0
   -0.0470    1.4290    0.3090 O   0  0  0  0  0  0
   -1.2300    0.7980    0.1260 C   0  0  0  0  0  0
   -2.2780    1.4140   -0.0510 O   0  0  0  0  0  0
   -1.2210   -0.7080    0.3140 C   0  0  1  0  0  0
   -2.3920   -1.3070   -0.2470 O   0  0  0  0  0  0
   -3.1370   -0.7050   -0.0450 H   0  0  0  0  0  0
   -1.2560   -0.9060    1.3920 H   0  0  0  0  0  0
   -0.0090   -1.3740   -0.3150 C   0  0  2  0  0  0
   -0.0770   -1.3820   -1.4100 H   0  0  0  0  0  0
    0.0070   -2.7470    0.1000 O   0  0  0  0  0  0
   -0.8740   -3.1020   -0.1300 H   0  0  0  0  0  0
    1.2610   -0.6700    0.1400 C   0  0  1  0  0  0
    2.4050   -1.2060   -0.5340 O   0  0  0  0  0  0
    3.1690   -0.6880   -0.2140 H   0  0  0  0  0  0
    1.4200   -0.8310    1.2140 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  9 10  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 19  1  0  0  0
 17 18  1  0  0  0
M  END
> <s_m_entry_id>
96

> <s_m_entry_name>
CamMedNP_druglike.96

> <i_qp_#stars>
5

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   164.115

> <r_qp_dipole>
     1.779

> <r_qp_SASA>
   313.436

> <r_qp_FOSA>
    71.894

> <r_qp_FISA>
   241.541

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   488.159

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     9.800

> <r_qp_dip^2/V>
   0.0064800

> <r_qp_ACxDN^.5/SA>
   0.0625330

> <r_qp_glob>
   0.9565860

> <r_qp_QPpolrz>
    10.814

> <r_qp_QPlogPC16>
     5.764

> <r_qp_QPlogPoct>
    14.531

> <r_qp_QPlogPw>
    16.745

> <r_qp_QPlogPo/w>
    -2.390

> <r_qp_QPlogS>
    -1.019

> <r_qp_CIQPlogS>
    -0.220

> <r_qp_QPlogHERG>
    -2.234

> <r_qp_QPPCaco>
    50.742

> <r_qp_QPlogBB>
    -1.437

> <r_qp_QPPMDCK>
    19.724

> <r_qp_QPlogKp>
    -5.587

> <r_qp_IP(eV)>
    11.379

> <r_qp_EA(eV)>
    -0.111

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.783

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    43.474

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   126.575

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
11

> <r_qp_Jm>
0.04068

$$$$
SO_UY_027
                    3D
 Structure written by MMmdl.
 30 30  0  0  1  0            999 V2000
    1.2990    0.7500   -0.1500 C   0  0  2  0  0  0
    2.3300    1.3450    0.6210 O   0  0  0  0  0  0
    3.1540    0.8670    0.4290 H   0  0  0  0  0  0
    1.5190    0.8770   -1.2100 H   0  0  0  0  0  0
    0.0000    1.5000    0.1500 C   0  0  2  0  0  0
    0.0000    2.4150   -0.4430 H   0  0  0  0  0  0
    0.0000    1.8300    1.5290 O   0  0  0  0  0  0
   -0.8260    2.3060    1.7170 H   0  0  0  0  0  0
   -1.2990    0.7500   -0.1500 C   0  0  1  0  0  0
   -1.5850    0.9150   -1.5290 O   0  0  0  0  0  0
   -2.4100    0.4380   -1.7170 H   0  0  0  0  0  0
   -2.0910    1.2070    0.4430 H   0  0  0  0  0  0
   -1.2990   -0.7500    0.1500 C   0  0  1  0  0  0
   -2.3300   -1.3450   -0.6210 O   0  0  0  0  0  0
   -3.5320   -0.6480   -0.3400 C   0  0  0  0  0  0
   -4.3500   -1.0830   -0.9210 H   0  0  0  0  0  0
   -3.4140    0.4050   -0.6100 H   0  0  0  0  0  0
   -1.5190   -0.8770    1.2100 H   0  0  0  0  0  0
    0.0000   -1.7540   -1.2100 H   0  0  0  0  0  0
    0.0000   -1.5000   -0.1500 C   0  0  2  0  0  0
    0.0000   -2.6900    0.6210 O   0  0  0  0  0  0
   -1.2050   -3.3830    0.3400 C   0  0  0  0  0  0
   -1.2370   -4.3080    0.9210 H   0  0  0  0  0  0
   -1.2500   -3.6190   -0.7260 H   0  0  0  0  0  0
   -2.0580   -2.7540    0.6100 H   0  0  0  0  0  0
    1.2990   -0.7500    0.1500 C   0  0  1  0  0  0
    2.3300   -1.3450   -0.6210 O   0  0  0  0  0  0
    2.3280   -2.2980   -0.4290 H   0  0  0  0  0  0
    1.5190   -0.8770    1.2100 H   0  0  0  0  0  0
   -3.7590   -0.7270    0.7260 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 30  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 26  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
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
97

> <s_m_entry_name>
CamMedNP_druglike.97

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   208.211

> <r_qp_dipole>
     5.132

> <r_qp_SASA>
   378.757

> <r_qp_FOSA>
   223.703

> <r_qp_FISA>
   155.055

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   634.889

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
    10.200

> <r_qp_dip^2/V>
   0.0414800

> <r_qp_ACxDN^.5/SA>
   0.0538600

> <r_qp_glob>
   0.9431970

> <r_qp_QPpolrz>
    15.402

> <r_qp_QPlogPC16>
     6.545

> <r_qp_QPlogPoct>
    16.329

> <r_qp_QPlogPw>
    16.267

> <r_qp_QPlogPo/w>
    -1.414

> <r_qp_QPlogS>
    -0.855

> <r_qp_CIQPlogS>
    -0.315

> <r_qp_QPlogHERG>
    -2.451

> <r_qp_QPPCaco>
   335.365

> <r_qp_QPlogBB>
    -0.960

> <r_qp_QPPMDCK>
   151.876

> <r_qp_QPlogKp>
    -3.801

> <r_qp_IP(eV)>
    10.718

> <r_qp_EA(eV)>
    -2.078

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.925

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    63.870

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.099

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
4.600393

$$$$
BNG_UY_XX07
                    3D
 Structure written by MMmdl.
 58 59  0  0  1  0            999 V2000
    1.2300    0.9650   -0.3760 C   0  0  0  0  0  0
    1.8870    0.9790    0.4940 H   0  0  0  0  0  0
    0.3920    2.0650   -0.6320 C   0  0  0  0  0  0
    0.3900    3.2330    0.3380 C   0  0  0  0  0  0
    0.8180    4.5670   -0.3060 C   0  0  1  0  0  0
    1.6930    4.3840   -0.9420 H   0  0  0  0  0  0
   -0.2540    4.9940   -1.1700 O   0  0  0  0  0  0
   -0.2040    5.9670   -1.2310 H   0  0  0  0  0  0
    1.1450    5.6980    0.6520 C   0  0  0  0  0  0
    0.6940    5.7800    1.9160 C   0  0  0  0  0  0
    0.9690    6.6100    2.5620 H   0  0  0  0  0  0
    0.0320    5.0380    2.3490 H   0  0  0  0  0  0
    2.0590    6.7640    0.1030 C   0  0  0  0  0  0
    1.6140    7.2380   -0.7780 H   0  0  0  0  0  0
    3.0200    6.3270   -0.1860 H   0  0  0  0  0  0
    2.2620    7.5540    0.8350 H   0  0  0  0  0  0
    1.0620    3.0010    1.1750 H   0  0  0  0  0  0
   -0.6240    3.3090    0.7530 H   0  0  0  0  0  0
   -0.4480    2.0020   -1.7510 C   0  0  0  0  0  0
   -1.2940    3.0210   -2.0960 O   0  0  0  0  0  0
   -0.9520    3.8690   -1.7040 H   0  0  0  0  0  0
   -0.4770    0.8760   -2.5740 C   0  0  0  0  0  0
   -1.1600    0.8660   -3.4200 H   0  0  0  0  0  0
    0.3580   -0.2080   -2.3030 C   0  0  0  0  0  0
    0.2850   -1.3200   -3.0940 O   0  0  0  0  0  0
   -0.4350   -1.2060   -3.7380 H   0  0  0  0  0  0
    1.2310   -0.1640   -1.2150 C   0  0  0  0  0  0
    2.1400   -1.2720   -0.8460 C   0  0  0  0  0  0
    2.8520   -1.9970   -1.9260 C   0  0  0  0  0  0
    2.7490   -1.6380   -2.9430 H   0  0  0  0  0  0
    3.6200   -3.0480   -1.6180 C   0  0  0  0  0  0
    3.7320   -3.3660   -0.5840 H   0  0  0  0  0  0
    4.3820   -3.8170   -2.6090 C   0  0  0  0  0  0
    2.3260   -1.5220    0.3410 O   0  0  0  0  0  0
    3.8440   -4.1750   -3.8540 C   0  0  0  0  0  0
    2.8270   -3.8760   -4.1060 H   0  0  0  0  0  0
    4.5830   -4.9290   -4.7890 C   0  0  0  0  0  0
    5.8710   -5.3450   -4.4280 C   0  0  0  0  0  0
    6.6770   -6.0960   -5.2360 O   0  0  0  0  0  0
    6.1910   -6.3710   -6.0280 H   0  0  0  0  0  0
    6.4120   -5.0080   -3.1880 C   0  0  0  0  0  0
    7.4120   -5.3420   -2.9260 H   0  0  0  0  0  0
    5.6700   -4.2520   -2.2800 C   0  0  0  0  0  0
    6.1100   -4.0040   -1.3170 H   0  0  0  0  0  0
    3.9360   -5.2700   -6.1120 C   0  0  0  0  0  0
    4.6900   -5.2640   -6.9080 H   0  0  0  0  0  0
    3.2510   -4.4650   -6.3970 H   0  0  0  0  0  0
    3.2590   -6.6140   -6.0910 C   0  0  0  0  0  0
    3.9420   -7.4580   -6.0080 H   0  0  0  0  0  0
    1.9410   -6.8830   -6.1770 C   0  0  0  0  0  0
    1.4510   -8.3090   -6.1640 C   0  0  0  0  0  0
    2.2700   -9.0320   -6.0930 H   0  0  0  0  0  0
    0.8960   -8.5260   -7.0820 H   0  0  0  0  0  0
    0.7880   -8.4740   -5.3080 H   0  0  0  0  0  0
    0.8460   -5.8590   -6.2800 C   0  0  0  0  0  0
    1.1990   -4.8290   -6.1980 H   0  0  0  0  0  0
    0.1150   -6.0090   -5.4770 H   0  0  0  0  0  0
    0.3270   -5.9580   -7.2390 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 27  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  7  8  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 27  2  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 34  2  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 35  2  0  0  0
 33 43  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  2  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 50 55  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
M  END
> <s_m_entry_id>
98

> <s_m_entry_name>
CamMedNP_druglike.98

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
13

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   408.493

> <r_qp_dipole>
     6.085

> <r_qp_SASA>
   773.172

> <r_qp_FOSA>
   372.289

> <r_qp_FISA>
   167.742

> <r_qp_PISA>
   233.142

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1381.716

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0267970

> <r_qp_ACxDN^.5/SA>
   0.0110890

> <r_qp_glob>
   0.7759510

> <r_qp_QPpolrz>
    43.021

> <r_qp_QPlogPC16>
    14.713

> <r_qp_QPlogPoct>
    21.370

> <r_qp_QPlogPw>
    10.709

> <r_qp_QPlogPo/w>
     4.603

> <r_qp_QPlogS>
    -6.064

> <r_qp_CIQPlogS>
    -6.068

> <r_qp_QPlogHERG>
    -6.269

> <r_qp_QPPCaco>
   254.218

> <r_qp_QPlogBB>
    -2.077

> <r_qp_QPPMDCK>
   112.577

> <r_qp_QPlogKp>
    -2.542

> <r_qp_IP(eV)>
     8.837

> <r_qp_EA(eV)>
     0.320

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.679

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.946

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.585

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.001012

$$$$
BNG_UY_XX10
                    3D
 Structure written by MMmdl.
 58 59  0  0  1  0            999 V2000
    1.1250    0.1050    1.0290 C   0  0  0  0  0  0
    1.6090    0.2390    1.9930 H   0  0  0  0  0  0
    0.0190    0.9280    0.7200 C   0  0  0  0  0  0
   -0.4420    1.9300    1.7550 C   0  0  0  0  0  0
    0.1780    3.2860    1.5540 C   0  0  0  0  0  0
   -0.1830    3.8190    0.6750 H   0  0  0  0  0  0
    1.0910    3.9050    2.3290 C   0  0  0  0  0  0
    1.7160    3.3310    3.5700 C   0  0  0  0  0  0
    1.4220    2.2990    3.7720 H   0  0  0  0  0  0
    1.4390    3.9320    4.4430 H   0  0  0  0  0  0
    2.8070    3.3400    3.4790 H   0  0  0  0  0  0
    1.5800    5.2870    1.9780 C   0  0  0  0  0  0
    1.3640    5.9840    2.7950 H   0  0  0  0  0  0
    1.1050    5.6810    1.0730 H   0  0  0  0  0  0
    2.6610    5.2750    1.8060 H   0  0  0  0  0  0
   -0.2500    1.5320    2.7570 H   0  0  0  0  0  0
   -1.5340    2.0280    1.7200 H   0  0  0  0  0  0
   -0.5760    0.7980   -0.5440 C   0  0  0  0  0  0
   -1.6370    1.5520   -0.9610 O   0  0  0  0  0  0
   -1.8570    2.2240   -0.3010 H   0  0  0  0  0  0
   -0.0960   -0.1260   -1.4710 C   0  0  0  0  0  0
   -0.5620   -0.2100   -2.4490 H   0  0  0  0  0  0
    0.9910   -0.9290   -1.1470 C   0  0  0  0  0  0
    1.4300   -1.7970   -2.1160 O   0  0  0  0  0  0
    2.2710   -2.1990   -1.7820 H   0  0  0  0  0  0
    1.6040   -0.8390    0.1120 C   0  0  0  0  0  0
    2.7510   -1.7380    0.3970 C   0  0  0  0  0  0
    3.1750   -1.9820    1.7940 C   0  0  0  0  0  0
    2.5350   -1.6600    2.6060 H   0  0  0  0  0  0
    4.3280   -2.6220    2.0240 C   0  0  0  0  0  0
    4.8250   -2.9480    3.3660 C   0  0  0  0  0  0
    4.9690   -2.9290    1.1990 H   0  0  0  0  0  0
    3.2810   -2.3020   -0.5600 O   0  0  0  0  0  0
    3.9840   -3.4420    4.3700 C   0  0  0  0  0  0
    2.9210   -3.5840    4.1860 H   0  0  0  0  0  0
    4.4980   -3.7850    5.6220 C   0  0  0  0  0  0
    3.8200   -4.1650    6.3810 H   0  0  0  0  0  0
    5.8630   -3.6480    5.8750 C   0  0  0  0  0  0
    6.7340   -3.1720    4.8880 C   0  0  0  0  0  0
    6.1980   -2.8270    3.6340 C   0  0  0  0  0  0
    6.8680   -2.4620    2.8560 H   0  0  0  0  0  0
    6.3630   -3.9890    7.1010 O   0  0  0  0  0  0
    5.6380   -4.3260    7.6510 H   0  0  0  0  0  0
    8.7020   -5.5190    4.5950 C   0  0  0  0  0  0
    8.0390   -6.2360    3.6700 C   0  0  0  0  0  0
    7.7660   -7.2720    3.8440 H   0  0  0  0  0  0
    7.7270   -5.7990    2.7260 H   0  0  0  0  0  0
    9.0960   -6.1360    5.9100 C   0  0  0  0  0  0
   10.1860   -6.1240    6.0210 H   0  0  0  0  0  0
    8.7660   -7.1760    5.9940 H   0  0  0  0  0  0
    8.6580   -5.5820    6.7450 H   0  0  0  0  0  0
    9.1100   -4.0690    4.4040 C   0  0  1  0  0  0
   10.1350   -3.9470    4.7770 H   0  0  0  0  0  0
    9.1840   -3.7370    3.0140 O   0  0  0  0  0  0
    9.7740   -4.3970    2.6100 H   0  0  0  0  0  0
    8.2240   -3.0370    5.1330 C   0  0  0  0  0  0
    8.4330   -3.0830    6.2080 H   0  0  0  0  0  0
    8.5170   -2.0250    4.8200 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 26  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 16  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 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  1  0  0  0
 12 15  1  0  0  0
 18 19  1  0  0  0
 18 21  2  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 26  2  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 33  2  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 31 34  2  0  0  0
 31 40  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  2  0  0  0
 39 56  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 44 45  2  0  0  0
 44 48  1  0  0  0
 44 52  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 56  1  0  0  0
 54 55  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
M  END
> <s_m_entry_id>
99

> <s_m_entry_name>
CamMedNP_druglike.99

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
13

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   408.493

> <r_qp_dipole>
     8.371

> <r_qp_SASA>
   753.870

> <r_qp_FOSA>
   366.086

> <r_qp_FISA>
   180.837

> <r_qp_PISA>
   206.946

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1368.222

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0512170

> <r_qp_ACxDN^.5/SA>
   0.0113730

> <r_qp_glob>
   0.7906300

> <r_qp_QPpolrz>
    42.231

> <r_qp_QPlogPC16>
    14.425

> <r_qp_QPlogPoct>
    21.518

> <r_qp_QPlogPw>
    10.573

> <r_qp_QPlogPo/w>
     4.406

> <r_qp_QPlogS>
    -5.727

> <r_qp_CIQPlogS>
    -6.068

> <r_qp_QPlogHERG>
    -5.907

> <r_qp_QPPCaco>
   190.994

> <r_qp_QPlogBB>
    -2.149

> <r_qp_QPPMDCK>
    82.645

> <r_qp_QPlogKp>
    -2.875

> <r_qp_IP(eV)>
     8.973

> <r_qp_EA(eV)>
     0.801

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.653

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.571

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.655

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.001021

$$$$
PTA_UDS_168C
                    3D
 Structure written by MMmdl.
 83 87  0  0  1  0            999 V2000
    1.4890    0.5490   -0.1640 C   0  0  1  0  0  0
    2.1430    0.9050   -1.5300 C   0  0  0  0  0  0
    3.0480    0.3460   -1.7440 H   0  0  0  0  0  0
    2.4350    1.9630   -1.5520 H   0  0  0  0  0  0
    1.4760    0.7470   -2.3780 H   0  0  0  0  0  0
    0.1950    1.5050   -0.0300 C   0  0  1  0  0  0
    0.4380    2.3530   -0.6920 H   0  0  0  0  0  0
   -1.2150    0.9600   -0.5930 C   0  0  1  0  0  0
   -1.3720    1.5870   -2.0180 C   0  0  0  0  0  0
   -1.4730    2.6770   -1.9690 H   0  0  0  0  0  0
   -2.2440    1.1950   -2.5520 H   0  0  0  0  0  0
   -0.5140    1.3650   -2.6560 H   0  0  0  0  0  0
   -1.2860   -0.5820   -0.7940 C   0  0  0  0  0  0
   -2.0200   -0.8320   -1.5710 H   0  0  0  0  0  0
   -1.6600   -1.0810    0.1040 H   0  0  0  0  0  0
    0.0200   -1.2770   -1.1270 C   0  0  0  0  0  0
    0.3530   -1.0120   -2.1340 H   0  0  0  0  0  0
   -0.1900   -2.3500   -1.1630 H   0  0  0  0  0  0
    1.0670   -0.9510   -0.0530 C   0  0  1  0  0  0
    0.5490   -1.0200    0.9180 H   0  0  0  0  0  0
    2.2200   -2.0250    0.0560 C   0  0  0  0  0  0
    2.8950   -2.3710   -1.2900 C   0  0  0  0  0  0
    3.5450   -1.5830   -1.6660 H   0  0  0  0  0  0
    2.1600   -2.5980   -2.0680 H   0  0  0  0  0  0
    3.5280   -3.2610   -1.1940 H   0  0  0  0  0  0
    1.6120   -3.3700    0.5620 C   0  0  0  0  0  0
    2.3960   -4.1000    0.7940 H   0  0  0  0  0  0
    0.9610   -3.8380   -0.1830 H   0  0  0  0  0  0
    1.0240   -3.2230    1.4750 H   0  0  0  0  0  0
    3.2460   -1.5820    1.1400 C   0  0  1  0  0  0
    4.4080   -2.4190    1.1120 O   0  0  0  0  0  0
    5.0020   -1.9850    0.4640 H   0  0  0  0  0  0
    2.7860   -1.7120    2.1280 H   0  0  0  0  0  0
    3.7190   -0.1300    1.0440 C   0  0  1  0  0  0
    4.6500   -0.0130   -0.0310 O   0  0  0  0  0  0
    4.9150    0.9220   -0.0860 H   0  0  0  0  0  0
    4.2970    0.1040    1.9470 H   0  0  0  0  0  0
    2.5490    0.8500    0.9430 C   0  0  0  0  0  0
    2.9450    1.8640    0.8040 H   0  0  0  0  0  0
    2.0600    0.8220    1.9240 H   0  0  0  0  0  0
    0.0590    2.2510    1.3200 C   0  0  0  0  0  0
    0.9600    2.8560    1.4840 H   0  0  0  0  0  0
   -0.0180    1.5800    2.1790 H   0  0  0  0  0  0
   -1.0920    3.2140    1.2940 C   0  0  0  0  0  0
   -0.8520    4.2120    1.6340 H   0  0  0  0  0  0
   -2.2950    2.8990    0.7770 C   0  0  0  0  0  0
   -2.4620    1.4300    0.3400 C   0  0  2  0  0  0
   -2.5370    0.5650    1.6490 C   0  0  0  0  0  0
   -3.1510   -0.3330    1.5050 H   0  0  0  0  0  0
   -2.9790    1.1160    2.4870 H   0  0  0  0  0  0
   -1.5600    0.2100    1.9840 H   0  0  0  0  0  0
   -3.8250    1.2570   -0.3820 C   0  0  0  0  0  0
   -3.9930    0.2040   -0.6350 H   0  0  0  0  0  0
   -3.8600    1.8100   -1.3280 H   0  0  0  0  0  0
   -4.9850    1.7440    0.4790 C   0  0  0  0  0  0
   -5.0470    1.1430    1.3940 H   0  0  0  0  0  0
   -5.9190    1.5140   -0.0520 H   0  0  0  0  0  0
   -4.8820    3.2610    0.8160 C   0  0  1  0  0  0
   -3.4640    3.8960    0.5030 C   0  0  1  0  0  0
   -3.3880    4.0190   -0.5890 H   0  0  0  0  0  0
   -5.9320    3.8750   -0.1210 C   0  0  0  0  0  0
   -5.7770    4.1120   -1.3100 O   0  0  0  0  0  0
   -7.1340    4.0840    0.4480 O   0  0  0  0  0  0
   -7.7000    4.4270   -0.2760 H   0  0  0  0  0  0
   -5.2420    3.4400    2.3130 C   0  0  0  0  0  0
   -4.5760    2.8190    2.9240 H   0  0  0  0  0  0
   -6.2540    3.0640    2.5150 H   0  0  0  0  0  0
   -5.1520    4.8770    2.8200 C   0  0  0  0  0  0
   -5.3740    4.8910    3.8940 H   0  0  0  0  0  0
   -5.9380    5.4830    2.3560 H   0  0  0  0  0  0
   -3.7840    5.5180    2.5610 C   0  0  1  0  0  0
   -2.7530    4.9980    3.5700 C   0  0  0  0  0  0
   -1.7810    5.4830    3.4340 H   0  0  0  0  0  0
   -2.6160    3.9160    3.5110 H   0  0  0  0  0  0
   -3.0780    5.2240    4.5920 H   0  0  0  0  0  0
   -3.8760    6.5900    2.7910 H   0  0  0  0  0  0
   -3.3670    5.3900    1.0680 C   0  0  1  0  0  0
   -2.0440    5.9170    0.8840 O   0  0  0  0  0  0
   -2.0140    6.8080    1.2740 H   0  0  0  0  0  0
   -4.2260    6.3690    0.2260 C   0  0  0  0  0  0
   -3.9870    6.2760   -0.8390 H   0  0  0  0  0  0
   -3.9990    7.4090    0.4910 H   0  0  0  0  0  0
   -5.3010    6.2440    0.3560 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  1 38  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 41  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 47  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  1  0  0  0
 13 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
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  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 33  1  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 59  1  0  0  0
 47 48  1  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 58 59  1  0  0  0
 58 61  1  0  0  0
 58 65  1  0  0  0
 59 60  1  0  0  0
 59 77  1  0  0  0
 61 62  2  0  0  0
 61 63  1  0  0  0
 63 64  1  0  0  0
 65 66  1  0  0  0
 65 67  1  0  0  0
 65 68  1  0  0  0
 68 69  1  0  0  0
 68 70  1  0  0  0
 68 71  1  0  0  0
 71 72  1  0  0  0
 71 76  1  0  0  0
 71 77  1  0  0  0
 72 73  1  0  0  0
 72 74  1  0  0  0
 72 75  1  0  0  0
 77 78  1  0  0  0
 77 80  1  0  0  0
 78 79  1  0  0  0
 80 81  1  0  0  0
 80 82  1  0  0  0
 80 83  1  0  0  0
M  END
> <s_m_entry_id>
100

> <s_m_entry_name>
CamMedNP_druglike.100

> <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>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   488.706

> <r_qp_dipole>
     4.830

> <r_qp_SASA>
   677.603

> <r_qp_FOSA>
   529.651

> <r_qp_FISA>
   147.307

> <r_qp_PISA>
     0.646

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1412.670

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.150

> <r_qp_dip^2/V>
   0.0165120

> <r_qp_ACxDN^.5/SA>
   0.0181520

> <r_qp_glob>
   0.8985660

> <r_qp_QPpolrz>
    47.819

> <r_qp_QPlogPC16>
    13.191

> <r_qp_QPlogPoct>
    25.375

> <r_qp_QPlogPw>
    13.390

> <r_qp_QPlogPo/w>
     4.619

> <r_qp_QPlogS>
    -5.395

> <r_qp_CIQPlogS>
    -6.415

> <r_qp_QPlogHERG>
    -1.369

> <r_qp_QPPCaco>
   100.599

> <r_qp_QPlogBB>
    -0.894

> <r_qp_QPPMDCK>
    52.566

> <r_qp_QPlogKp>
    -3.848

> <r_qp_IP(eV)>
     9.374

> <r_qp_EA(eV)>
    -0.898

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.791

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.833

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.727

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
20

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.00028

$$$$
TAL_UDS_002
                    3D
 Structure written by MMmdl.
 83 87  0  0  1  0            999 V2000
    1.6080    0.8730    0.0820 C   0  0  2  0  0  0
    2.4800    0.6910    1.3800 C   0  0  0  0  0  0
    3.2820   -0.0370    1.2740 H   0  0  0  0  0  0
    1.8690    0.3330    2.2180 H   0  0  0  0  0  0
    2.9270    1.6420    1.6920 H   0  0  0  0  0  0
    0.5130    1.8780    0.5680 C   0  0  0  0  0  0
    0.8440    2.9170    0.4410 H   0  0  0  0  0  0
    0.3890    1.8030    1.6590 H   0  0  0  0  0  0
   -0.8700    1.6950   -0.0190 C   0  0  2  0  0  0
   -0.9080    1.9790   -1.0730 H   0  0  0  0  0  0
   -1.7840    2.5650    0.6610 O   0  0  0  0  0  0
   -2.6640    2.1660    0.4910 H   0  0  0  0  0  0
   -1.3300    0.2580    0.2050 C   0  0  1  0  0  0
   -2.7290    0.2240   -0.1150 O   0  0  0  0  0  0
   -3.0780   -0.6330    0.1870 H   0  0  0  0  0  0
   -1.2600    0.0180    1.2740 H   0  0  0  0  0  0
   -0.4910   -0.7340   -0.6320 C   0  0  0  0  0  0
   -0.8460   -0.5900   -2.1320 C   0  0  0  0  0  0
   -0.4850    0.3460   -2.5570 H   0  0  0  0  0  0
   -1.9300   -0.6180   -2.2940 H   0  0  0  0  0  0
   -0.4410   -1.4120   -2.7320 H   0  0  0  0  0  0
   -0.9180   -2.1780   -0.2430 C   0  0  0  0  0  0
   -0.3310   -2.9300   -0.7800 H   0  0  0  0  0  0
   -1.9710   -2.3680   -0.4790 H   0  0  0  0  0  0
   -0.7840   -2.3550    0.8300 H   0  0  0  0  0  0
    1.0580   -0.5590   -0.3030 C   0  0  1  0  0  0
    1.1800   -1.1450    0.6220 H   0  0  0  0  0  0
    1.9570   -1.2920   -1.3250 C   0  0  0  0  0  0
    1.5860   -1.1280   -2.3320 H   0  0  0  0  0  0
    1.8820   -2.3730   -1.1550 H   0  0  0  0  0  0
    3.4320   -0.9080   -1.2910 C   0  0  0  0  0  0
    3.9910   -1.5590   -1.9730 H   0  0  0  0  0  0
    3.8330   -1.1710   -0.3070 H   0  0  0  0  0  0
    3.7000    0.5840   -1.6360 C   0  0  2  0  0  0
    4.9930    0.9870   -0.8450 C   0  0  0  0  0  0
    5.7730    0.2220   -0.9080 H   0  0  0  0  0  0
    5.3950    1.9400   -1.2010 H   0  0  0  0  0  0
    4.8120    1.1130    0.2250 H   0  0  0  0  0  0
    2.5450    1.5190   -1.0380 C   0  0  1  0  0  0
    3.0680    2.3290   -0.5000 H   0  0  0  0  0  0
    3.9840    0.7950   -3.2680 C   0  0  1  0  0  0
    3.0090   -0.0420   -4.1470 C   0  0  0  0  0  0
    3.0640   -1.1110   -3.9210 H   0  0  0  0  0  0
    3.2690    0.0160   -5.2050 H   0  0  0  0  0  0
    1.9670    0.2710   -4.0580 H   0  0  0  0  0  0
    3.7720    2.2740   -3.6620 C   0  0  0  0  0  0
    2.7640    2.9450   -3.0710 C   0  0  0  0  0  0
    2.5820    3.9920   -3.2990 H   0  0  0  0  0  0
    1.8040    2.3010   -2.1230 C   0  0  0  0  0  0
    1.1020    1.6800   -2.6760 H   0  0  0  0  0  0
    1.2120    3.1080   -1.6800 H   0  0  0  0  0  0
    5.4060    0.2630   -3.6520 C   0  0  0  0  0  0
    5.3750   -0.8250   -3.7950 H   0  0  0  0  0  0
    6.1290    0.4030   -2.8520 H   0  0  0  0  0  0
    6.0380    0.8940   -4.8920 C   0  0  0  0  0  0
    5.4980    0.5770   -5.7880 H   0  0  0  0  0  0
    7.0490    0.4790   -5.0050 H   0  0  0  0  0  0
    6.0980    2.4320   -4.7840 C   0  0  2  0  0  0
    4.6420    3.0040   -4.7180 C   0  0  1  0  0  0
    4.7400    4.0340   -4.3420 H   0  0  0  0  0  0
    6.9370    3.0220   -5.9450 C   0  0  0  0  0  0
    7.8560    2.4350   -6.0810 H   0  0  0  0  0  0
    7.2870    4.0290   -5.6790 H   0  0  0  0  0  0
    6.2160    3.1050   -7.2770 C   0  0  0  0  0  0
    6.0320    2.0940   -7.6610 H   0  0  0  0  0  0
    6.8690    3.5890   -8.0140 H   0  0  0  0  0  0
    4.8980    3.8770   -7.1630 C   0  0  2  0  0  0
    4.4290    3.8160   -8.1560 H   0  0  0  0  0  0
    5.1490    5.3660   -6.8850 C   0  0  0  0  0  0
    4.2310    5.9490   -7.0110 H   0  0  0  0  0  0
    5.8820    5.7710   -7.5920 H   0  0  0  0  0  0
    5.5240    5.5470   -5.8740 H   0  0  0  0  0  0
    3.9540    3.1820   -6.1400 C   0  0  1  0  0  0
    3.6640    1.9030   -6.7210 O   0  0  0  0  0  0
    2.8170    1.5990   -6.3560 H   0  0  0  0  0  0
    2.6180    3.9490   -6.0810 C   0  0  0  0  0  0
    1.8290    3.3610   -5.6010 H   0  0  0  0  0  0
    2.2460    4.1530   -7.0930 H   0  0  0  0  0  0
    2.7130    4.9040   -5.5540 H   0  0  0  0  0  0
    6.8770    2.8740   -3.5330 C   0  0  0  0  0  0
    6.6320    3.8330   -2.8180 O   0  0  0  0  0  0
    7.9860    2.1390   -3.3030 O   0  0  0  0  0  0
    8.4010    2.5530   -2.5180 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 39  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 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 26  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
 26 27  1  0  0  0
 26 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 33  1  0  0  0
 31 34  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 41  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 41 52  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  2  0  0  0
 46 59  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 58 59  1  0  0  0
 58 61  1  0  0  0
 58 80  1  0  0  0
 59 60  1  0  0  0
 59 73  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 64 67  1  0  0  0
 67 68  1  0  0  0
 67 69  1  0  0  0
 67 73  1  0  0  0
 69 70  1  0  0  0
 69 71  1  0  0  0
 69 72  1  0  0  0
 73 74  1  0  0  0
 73 76  1  0  0  0
 74 75  1  0  0  0
 76 77  1  0  0  0
 76 78  1  0  0  0
 76 79  1  0  0  0
 80 81  2  0  0  0
 80 82  1  0  0  0
 82 83  1  0  0  0
M  END
> <s_m_entry_id>
101

> <s_m_entry_name>
CamMedNP_druglike.101

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   488.706

> <r_qp_dipole>
     4.225

> <r_qp_SASA>
   668.533

> <r_qp_FOSA>
   518.884

> <r_qp_FISA>
   149.649

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1410.028

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.150

> <r_qp_dip^2/V>
   0.0126600

> <r_qp_ACxDN^.5/SA>
   0.0183990

> <r_qp_glob>
   0.9096220

> <r_qp_QPpolrz>
    45.781

> <r_qp_QPlogPC16>
    13.194

> <r_qp_QPlogPoct>
    24.558

> <r_qp_QPlogPw>
    12.718

> <r_qp_QPlogPo/w>
     4.596

> <r_qp_QPlogS>
    -4.759

> <r_qp_CIQPlogS>
    -6.489

> <r_qp_QPlogHERG>
    -1.187

> <r_qp_QPPCaco>
    95.582

> <r_qp_QPlogBB>
    -1.064

> <r_qp_QPPMDCK>
    49.739

> <r_qp_QPlogKp>
    -3.605

> <r_qp_IP(eV)>
     9.530

> <r_qp_EA(eV)>
    -0.923

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.667

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    89.299

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.950

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.002112

$$$$
JFA_UY_007
                    3D
 Structure written by MMmdl.
 83 87  0  0  1  0            999 V2000
    1.5560    0.5140    0.2920 C   0  0  1  0  0  0
    1.9180    0.8860   -1.1690 C   0  0  0  0  0  0
    2.9670    1.1660   -1.2850 H   0  0  0  0  0  0
    1.3710    1.7540   -1.5390 H   0  0  0  0  0  0
    1.7340    0.0730   -1.8740 H   0  0  0  0  0  0
    0.1030    1.0380    0.7100 C   0  0  2  0  0  0
    0.0680    0.8370    1.7900 H   0  0  0  0  0  0
   -1.1380    0.2710    0.1110 C   0  0  1  0  0  0
   -1.2980    0.5830   -1.4110 C   0  0  0  0  0  0
   -1.6110    1.6130   -1.6020 H   0  0  0  0  0  0
   -2.0280   -0.0770   -1.8890 H   0  0  0  0  0  0
   -0.3850    0.4140   -1.9770 H   0  0  0  0  0  0
   -0.9120   -1.2620    0.2370 C   0  0  0  0  0  0
   -1.6820   -1.8090   -0.3210 H   0  0  0  0  0  0
   -1.0090   -1.5840    1.2770 H   0  0  0  0  0  0
    0.4660   -1.7480   -0.2230 C   0  0  0  0  0  0
    0.5740   -1.6190   -1.3030 H   0  0  0  0  0  0
    0.4960   -2.8270   -0.0480 H   0  0  0  0  0  0
    1.5870   -1.0340    0.5640 C   0  0  1  0  0  0
    1.2890   -1.1310    1.6220 H   0  0  0  0  0  0
    2.9950   -1.7520    0.5180 C   0  0  2  0  0  0
    3.5450   -2.0220   -0.9100 C   0  0  0  0  0  0
    4.1850   -0.9100   -1.5000 O   0  0  0  0  0  0
    4.4480   -1.1690   -2.4000 H   0  0  0  0  0  0
    2.7530   -2.3670   -1.5820 H   0  0  0  0  0  0
    4.2980   -2.8190   -0.8720 H   0  0  0  0  0  0
    2.8370   -3.1710    1.1510 C   0  0  0  0  0  0
    3.8180   -3.6210    1.3490 H   0  0  0  0  0  0
    2.3060   -3.8600    0.4850 H   0  0  0  0  0  0
    2.2900   -3.1400    2.0990 H   0  0  0  0  0  0
    4.0170   -0.9410    1.3780 C   0  0  2  0  0  0
    5.0340   -1.3170    1.2100 H   0  0  0  0  0  0
    3.7460   -1.1130    2.7770 O   0  0  0  0  0  0
    4.1140   -1.9720    3.0460 H   0  0  0  0  0  0
    4.0090    0.5690    1.1390 C   0  0  0  0  0  0
    4.4770    0.8130    0.1820 H   0  0  0  0  0  0
    4.6310    1.0550    1.9020 H   0  0  0  0  0  0
    2.6080    1.1830    1.2260 C   0  0  0  0  0  0
    2.6900    2.2540    1.0000 H   0  0  0  0  0  0
    2.2700    1.1170    2.2690 H   0  0  0  0  0  0
   -0.0820    2.5650    0.5890 C   0  0  0  0  0  0
    0.2450    2.9400   -0.3840 H   0  0  0  0  0  0
    0.5420    3.0640    1.3390 H   0  0  0  0  0  0
   -1.4880    3.0480    0.7780 C   0  0  0  0  0  0
   -1.5880    4.1320    0.7700 H   0  0  0  0  0  0
   -2.5880    2.2830    0.9490 C   0  0  0  0  0  0
   -2.4880    0.7450    0.9210 C   0  0  2  0  0  0
   -2.4580    0.2770    2.4040 C   0  0  0  0  0  0
   -2.3960   -0.8100    2.4990 H   0  0  0  0  0  0
   -3.3700    0.5460    2.9370 H   0  0  0  0  0  0
   -1.6320    0.7160    2.9720 H   0  0  0  0  0  0
   -3.9460    2.9970    1.1250 C   0  0  1  0  0  0
   -3.7990    3.9620    0.6160 H   0  0  0  0  0  0
   -5.1130    2.2770    0.3770 C   0  0  2  0  0  0
   -5.0810    0.7530    0.6490 C   0  0  0  0  0  0
   -5.8790    0.2550    0.0810 H   0  0  0  0  0  0
   -5.2980    0.5350    1.6990 H   0  0  0  0  0  0
   -3.7500    0.1080    0.2680 C   0  0  0  0  0  0
   -3.6930    0.1390   -0.8200 H   0  0  0  0  0  0
   -3.7990   -0.9590    0.5210 H   0  0  0  0  0  0
   -5.0250    2.5050   -1.1430 C   0  0  0  0  0  0
   -5.2930    1.6920   -2.0160 O   0  0  0  0  0  0
   -4.6980    3.7640   -1.4950 O   0  0  0  0  0  0
   -4.7130    3.7590   -2.4750 H   0  0  0  0  0  0
   -6.5070    2.8200    0.8030 C   0  0  0  0  0  0
   -6.9460    2.2040    1.5960 H   0  0  0  0  0  0
   -7.2160    2.7500   -0.0330 H   0  0  0  0  0  0
   -6.4620    4.2670    1.2800 C   0  0  0  0  0  0
   -7.4800    4.6060    1.5110 H   0  0  0  0  0  0
   -6.1290    4.9010    0.4480 H   0  0  0  0  0  0
   -5.5210    4.5000    2.4820 C   0  0  1  0  0  0
   -6.3440    4.6320    3.7730 C   0  0  0  0  0  0
   -5.7050    4.8060    4.6430 H   0  0  0  0  0  0
   -6.9490    3.7400    3.9630 H   0  0  0  0  0  0
   -7.0310    5.4830    3.7000 H   0  0  0  0  0  0
   -5.0650    5.4860    2.3090 H   0  0  0  0  0  0
   -4.3590    3.4500    2.5810 C   0  0  1  0  0  0
   -4.7760    2.3420    3.3810 O   0  0  0  0  0  0
   -5.6990    2.1210    3.1890 H   0  0  0  0  0  0
   -3.1840    4.0760    3.3530 C   0  0  0  0  0  0
   -2.3880    3.3440    3.5310 H   0  0  0  0  0  0
   -3.4950    4.4080    4.3490 H   0  0  0  0  0  0
   -2.7640    4.9380    2.8260 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  1 38  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 41  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 47  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  1  0  0  0
 13 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
 21 22  1  0  0  0
 21 27  1  0  0  0
 21 31  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 26  1  0  0  0
 23 24  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 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 52  1  0  0  0
 47 48  1  0  0  0
 47 58  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 77  1  0  0  0
 54 55  1  0  0  0
 54 61  1  0  0  0
 54 65  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 61 62  2  0  0  0
 61 63  1  0  0  0
 63 64  1  0  0  0
 65 66  1  0  0  0
 65 67  1  0  0  0
 65 68  1  0  0  0
 68 69  1  0  0  0
 68 70  1  0  0  0
 68 71  1  0  0  0
 71 72  1  0  0  0
 71 76  1  0  0  0
 71 77  1  0  0  0
 72 73  1  0  0  0
 72 74  1  0  0  0
 72 75  1  0  0  0
 77 78  1  0  0  0
 77 80  1  0  0  0
 78 79  1  0  0  0
 80 81  1  0  0  0
 80 82  1  0  0  0
 80 83  1  0  0  0
M  END
> <s_m_entry_id>
102

> <s_m_entry_name>
CamMedNP_druglike.102

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   488.706

> <r_qp_dipole>
     1.534

> <r_qp_SASA>
   673.669

> <r_qp_FOSA>
   540.280

> <r_qp_FISA>
   132.520

> <r_qp_PISA>
     0.868

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1411.732

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.150

> <r_qp_dip^2/V>
   0.0016670

> <r_qp_ACxDN^.5/SA>
   0.0182580

> <r_qp_glob>
   0.9034140

> <r_qp_QPpolrz>
    45.215

> <r_qp_QPlogPC16>
    13.086

> <r_qp_QPlogPoct>
    24.070

> <r_qp_QPlogPw>
    12.399

> <r_qp_QPlogPo/w>
     4.720

> <r_qp_QPlogS>
    -4.679

> <r_qp_CIQPlogS>
    -6.489

> <r_qp_QPlogHERG>
    -1.292

> <r_qp_QPPCaco>
   138.934

> <r_qp_QPlogBB>
    -1.001

> <r_qp_QPPMDCK>
    74.519

> <r_qp_QPlogKp>
    -3.191

> <r_qp_IP(eV)>
     9.309

> <r_qp_EA(eV)>
    -1.001

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.623

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    92.935

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.991

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.006591

$$$$
JDW_UD_107
                    3D
 Structure written by MMmdl.
 83 87  0  0  1  0            999 V2000
    0.9550    1.0870    0.3030 C   0  0  2  0  0  0
   -0.3350    1.6680   -0.3570 C   0  0  0  0  0  0
   -0.7910    0.9520   -1.6190 C   0  0  1  0  0  0
   -1.0740   -0.5200   -1.3190 C   0  0  1  0  0  0
    0.2020   -1.2770   -0.8530 C   0  0  2  0  0  0
    0.9030   -0.4970    0.3540 C   0  0  1  0  0  0
    0.8710    1.6050    1.7730 C   0  0  0  0  0  0
   -0.2410    2.7390   -0.5640 H   0  0  0  0  0  0
   -1.1680    1.6370    0.3610 H   0  0  0  0  0  0
   -0.0650    1.0710   -2.4280 H   0  0  0  0  0  0
   -2.0130    1.5590   -2.0550 O   0  0  0  0  0  0
   -2.6890    1.2420   -1.4220 H   0  0  0  0  0  0
   -1.5070   -0.9880   -2.2130 H   0  0  0  0  0  0
   -2.1190   -0.5520   -0.3320 O   0  0  0  0  0  0
    1.0780   -1.4840   -2.1190 C   0  0  0  0  0  0
   -0.2310   -2.6850   -0.3430 C   0  0  0  0  0  0
    0.9900    2.6890    1.8430 H   0  0  0  0  0  0
    1.5800    1.1290    2.4470 H   0  0  0  0  0  0
   -0.1100    1.3760    2.2100 H   0  0  0  0  0  0
    2.2710   -1.0680    0.7990 C   0  0  0  0  0  0
    3.4820   -0.5840    0.0020 C   0  0  0  0  0  0
    3.6410    0.9520   -0.1060 C   0  0  2  0  0  0
    2.2520    1.6090   -0.4610 C   0  0  2  0  0  0
    3.4280   -1.0220   -0.9880 H   0  0  0  0  0  0
    4.3820   -1.0240    0.4500 H   0  0  0  0  0  0
   -2.4760   -1.4560   -0.3070 H   0  0  0  0  0  0
    4.7270    1.3620   -1.2740 C   0  0  2  0  0  0
    4.6910    2.8800   -1.5690 C   0  0  0  0  0  0
    3.6520    3.6360   -1.1610 C   0  0  0  0  0  0
    2.4180    3.1460   -0.4600 C   0  0  0  0  0  0
    2.0540    1.3490   -1.5050 H   0  0  0  0  0  0
    4.1720    1.4520    1.2740 C   0  0  0  0  0  0
    1.5690    3.6120   -0.9690 H   0  0  0  0  0  0
    2.4380    3.5500    0.5570 H   0  0  0  0  0  0
    1.6260   -0.5810   -2.3870 H   0  0  0  0  0  0
    0.4500   -1.7440   -2.9790 H   0  0  0  0  0  0
    2.0000   -2.5560   -1.9750 O   0  0  0  0  0  0
   -0.8510   -2.6190    0.5570 H   0  0  0  0  0  0
    0.6210   -3.3210   -0.0870 H   0  0  0  0  0  0
   -0.8120   -3.2120   -1.1090 H   0  0  0  0  0  0
    0.2330   -0.7180    1.2010 H   0  0  0  0  0  0
    2.2550   -2.1620    0.7790 H   0  0  0  0  0  0
    2.4350   -0.8190    1.8540 H   0  0  0  0  0  0
    3.4380    1.3940    2.0690 H   0  0  0  0  0  0
    4.5210    2.4890    1.2420 H   0  0  0  0  0  0
    5.0080    0.8390    1.6290 H   0  0  0  0  0  0
    3.6320    4.7040   -1.3570 H   0  0  0  0  0  0
    4.4330    0.6400   -2.6230 C   0  0  0  0  0  0
    4.5930   -0.4400   -2.5540 H   0  0  0  0  0  0
    5.0900    0.9740   -3.4320 H   0  0  0  0  0  0
    3.4150    0.8160   -2.9790 H   0  0  0  0  0  0
    6.1670    0.9600   -0.8290 C   0  0  0  0  0  0
    7.2970    1.4690   -1.7320 C   0  0  1  0  0  0
    7.2360    3.0050   -1.8640 C   0  0  2  0  0  0
    5.8550    3.4550   -2.4050 C   0  0  2  0  0  0
    6.2370   -0.1330   -0.7450 H   0  0  0  0  0  0
    6.3830    1.3510    0.1700 H   0  0  0  0  0  0
    7.2240    1.0210   -2.7310 H   0  0  0  0  0  0
    8.6080    1.0150   -1.1190 C   0  0  0  0  0  0
    9.2100    1.5470   -0.2010 O   0  0  0  0  0  0
    9.0720   -0.1160   -1.6890 O   0  0  0  0  0  0
    9.9040   -0.3190   -1.2120 H   0  0  0  0  0  0
    8.3740    3.5180   -2.7690 C   0  0  0  0  0  0
    8.3360    5.0340   -2.9370 C   0  0  0  0  0  0
    6.9860    5.5490   -3.4660 C   0  0  0  0  0  0
    5.8360    4.9940   -2.5940 C   0  0  0  0  0  0
    5.7350    3.0270   -3.4080 H   0  0  0  0  0  0
    7.3780    3.4500   -0.8680 H   0  0  0  0  0  0
    8.3240    3.0290   -3.7500 H   0  0  0  0  0  0
    9.3480    3.2520   -2.3440 H   0  0  0  0  0  0
    9.1500    5.3430   -3.6050 H   0  0  0  0  0  0
    8.5480    5.4930   -1.9620 H   0  0  0  0  0  0
    6.7920    5.1550   -4.9430 C   0  0  0  0  0  0
    6.9750    7.0890   -3.3860 C   0  0  0  0  0  0
    4.8850    5.3000   -3.0480 H   0  0  0  0  0  0
    5.8830    5.4690   -1.6030 H   0  0  0  0  0  0
    6.7930    4.0720   -5.0940 H   0  0  0  0  0  0
    7.5910    5.5700   -5.5680 H   0  0  0  0  0  0
    5.8400    5.5370   -5.3290 H   0  0  0  0  0  0
    7.1090    7.4360   -2.3550 H   0  0  0  0  0  0
    6.0260    7.4970   -3.7520 H   0  0  0  0  0  0
    7.7800    7.5230   -3.9890 H   0  0  0  0  0  0
    2.5210   -2.6030   -2.7940 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6 20  1  0  0  0
  6 41  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
 11 12  1  0  0  0
 14 26  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 32  1  0  0  0
 23 30  1  0  0  0
 23 31  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 47  1  0  0  0
 30 33  1  0  0  0
 30 34  1  0  0  0
 32 44  1  0  0  0
 32 45  1  0  0  0
 32 46  1  0  0  0
 37 83  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 56  1  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53 58  1  0  0  0
 53 59  1  0  0  0
 54 55  1  0  0  0
 54 63  1  0  0  0
 54 68  1  0  0  0
 55 66  1  0  0  0
 55 67  1  0  0  0
 59 60  2  0  0  0
 59 61  1  0  0  0
 61 62  1  0  0  0
 63 64  1  0  0  0
 63 69  1  0  0  0
 63 70  1  0  0  0
 64 65  1  0  0  0
 64 71  1  0  0  0
 64 72  1  0  0  0
 65 66  1  0  0  0
 65 73  1  0  0  0
 65 74  1  0  0  0
 66 75  1  0  0  0
 66 76  1  0  0  0
 73 77  1  0  0  0
 73 78  1  0  0  0
 73 79  1  0  0  0
 74 80  1  0  0  0
 74 81  1  0  0  0
 74 82  1  0  0  0
M  END
> <s_m_entry_id>
103

> <s_m_entry_name>
CamMedNP_druglike.103

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   488.706

> <r_qp_dipole>
     3.523

> <r_qp_SASA>
   714.087

> <r_qp_FOSA>
   518.510

> <r_qp_FISA>
   190.347

> <r_qp_PISA>
     5.230

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1447.183

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     7.100

> <r_qp_dip^2/V>
   0.0085750

> <r_qp_ACxDN^.5/SA>
   0.0198860

> <r_qp_glob>
   0.8664890

> <r_qp_QPpolrz>
    46.675

> <r_qp_QPlogPC16>
    13.810

> <r_qp_QPlogPoct>
    25.359

> <r_qp_QPlogPw>
    13.855

> <r_qp_QPlogPo/w>
     4.166

> <r_qp_QPlogS>
    -5.111

> <r_qp_CIQPlogS>
    -6.144

> <r_qp_QPlogHERG>
    -1.910

> <r_qp_QPPCaco>
    39.304

> <r_qp_QPlogBB>
    -1.609

> <r_qp_QPPMDCK>
    19.035

> <r_qp_QPlogKp>
    -4.241

> <r_qp_IP(eV)>
     9.486

> <r_qp_EA(eV)>
    -0.933

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     0.542

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    79.874

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.454

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.000217

$$$$
BNG_UY_XX40_1
                    3D
 Structure written by MMmdl.
 83 87  0  0  1  0            999 V2000
    1.2270    0.9260   -0.0540 C   0  0  1  0  0  0
    1.3990    1.5530   -1.4610 C   0  0  0  0  0  0
    0.9400    0.9610   -2.2540 H   0  0  0  0  0  0
    2.4470    1.6700   -1.7440 H   0  0  0  0  0  0
    0.9890    2.5620   -1.5280 H   0  0  0  0  0  0
   -0.1000    1.4240    0.6840 C   0  0  2  0  0  0
    0.0230    1.0400    1.7060 H   0  0  0  0  0  0
   -1.4730    0.8340    0.1820 C   0  0  1  0  0  0
   -1.8620    1.4490   -1.1970 C   0  0  0  0  0  0
   -2.1620    2.4980   -1.1180 H   0  0  0  0  0  0
   -2.6890    0.9020   -1.6630 H   0  0  0  0  0  0
   -1.0600    1.4010   -1.9290 H   0  0  0  0  0  0
   -1.3400   -0.7020   -0.0220 C   0  0  0  0  0  0
   -2.2280   -1.0990   -0.5290 H   0  0  0  0  0  0
   -1.2920   -1.2140    0.9440 H   0  0  0  0  0  0
   -0.0930   -1.1480   -0.7900 C   0  0  0  0  0  0
   -0.1430   -0.8160   -1.8300 H   0  0  0  0  0  0
   -0.1120   -2.2420   -0.8230 H   0  0  0  0  0  0
    1.1810   -0.6500   -0.0800 C   0  0  1  0  0  0
    1.0500   -0.9460    0.9760 H   0  0  0  0  0  0
    2.5090   -1.3820   -0.5010 C   0  0  2  0  0  0
    2.8460   -1.2450   -2.0020 C   0  0  0  0  0  0
    3.1610   -0.2400   -2.2800 H   0  0  0  0  0  0
    1.9910   -1.5180   -2.6290 H   0  0  0  0  0  0
    3.6710   -1.9050   -2.2940 H   0  0  0  0  0  0
    2.3980   -2.9140   -0.2140 C   0  0  0  0  0  0
    2.0190   -3.0980    0.7970 H   0  0  0  0  0  0
    3.6890   -3.5330   -0.3090 O   0  0  0  0  0  0
    3.5420   -4.4920   -0.2020 H   0  0  0  0  0  0
    1.7390   -3.4110   -0.9320 H   0  0  0  0  0  0
    3.6600   -0.8320    0.3890 C   0  0  1  0  0  0
    4.9320   -1.3680    0.0000 O   0  0  0  0  0  0
    4.7520   -2.3300   -0.1550 H   0  0  0  0  0  0
    3.5080   -1.1620    1.4260 H   0  0  0  0  0  0
    3.7730    0.6920    0.3880 C   0  0  2  0  0  0
    4.1240    1.0530   -0.5830 H   0  0  0  0  0  0
    4.7910    1.0660    1.3240 O   0  0  0  0  0  0
    5.5270    0.4460    1.1430 H   0  0  0  0  0  0
    2.4610    1.3600    0.7980 C   0  0  0  0  0  0
    2.5990    2.4480    0.7540 H   0  0  0  0  0  0
    2.2800    1.1380    1.8590 H   0  0  0  0  0  0
   -0.2010    2.9550    0.8490 C   0  0  0  0  0  0
   -0.1240    3.4780   -0.1080 H   0  0  0  0  0  0
    0.6310    3.3080    1.4690 H   0  0  0  0  0  0
   -1.4700    3.4200    1.4960 C   0  0  0  0  0  0
   -1.4400    4.4650    1.7920 H   0  0  0  0  0  0
   -2.5660    2.6730    1.7290 C   0  0  0  0  0  0
   -2.6310    1.1870    1.2890 C   0  0  2  0  0  0
   -2.4600    0.3350    2.5850 C   0  0  0  0  0  0
   -1.4570    0.4150    3.0120 H   0  0  0  0  0  0
   -2.6700   -0.7240    2.4050 H   0  0  0  0  0  0
   -3.1520    0.6310    3.3800 H   0  0  0  0  0  0
   -3.7910    3.2270    2.4880 C   0  0  2  0  0  0
   -3.8090    2.6550    3.4260 H   0  0  0  0  0  0
   -5.1280    2.9220    1.7560 C   0  0  2  0  0  0
   -5.2220    1.3940    1.5330 C   0  0  0  0  0  0
   -6.1540    1.1350    1.0150 H   0  0  0  0  0  0
   -5.2640    0.8710    2.4970 H   0  0  0  0  0  0
   -4.0450    0.8630    0.7100 C   0  0  0  0  0  0
   -4.1680    1.2820   -0.2920 H   0  0  0  0  0  0
   -4.1620   -0.2220    0.5960 H   0  0  0  0  0  0
   -5.2230    3.6360    0.3990 C   0  0  0  0  0  0
   -4.4200    4.4120   -0.0930 O   0  0  0  0  0  0
   -6.3520    3.3320   -0.2780 O   0  0  0  0  0  0
   -6.2850    3.8450   -1.1110 H   0  0  0  0  0  0
   -3.7080    4.7070    2.9490 C   0  0  0  0  0  0
   -3.5970    5.3600    2.0750 H   0  0  0  0  0  0
   -2.8020    4.8500    3.5530 H   0  0  0  0  0  0
   -4.9250    5.1850    3.7790 C   0  0  0  0  0  0
   -4.8390    6.7140    3.9520 C   0  0  0  0  0  0
   -4.8520    7.2260    2.9820 H   0  0  0  0  0  0
   -3.9160    7.0040    4.4670 H   0  0  0  0  0  0
   -5.6840    7.0950    4.5380 H   0  0  0  0  0  0
   -4.9040    4.5540    5.1870 C   0  0  0  0  0  0
   -4.9660    3.4630    5.1620 H   0  0  0  0  0  0
   -3.9830    4.8170    5.7200 H   0  0  0  0  0  0
   -5.7470    4.9140    5.7890 H   0  0  0  0  0  0
   -6.2370    4.8390    3.0500 C   0  0  0  0  0  0
   -7.0970    5.0780    3.6880 H   0  0  0  0  0  0
   -6.3410    5.4690    2.1570 H   0  0  0  0  0  0
   -6.3250    3.3710    2.6290 C   0  0  0  0  0  0
   -7.2720    3.2200    2.0960 H   0  0  0  0  0  0
   -6.3880    2.7420    3.5260 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  1 39  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 42  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 48  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  1  0  0  0
 13 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
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 31  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 30  1  0  0  0
 28 29  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 47 53  1  0  0  0
 48 49  1  0  0  0
 48 59  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 66  1  0  0  0
 55 56  1  0  0  0
 55 62  1  0  0  0
 55 81  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 62 63  2  0  0  0
 62 64  1  0  0  0
 64 65  1  0  0  0
 66 67  1  0  0  0
 66 68  1  0  0  0
 66 69  1  0  0  0
 69 70  1  0  0  0
 69 74  1  0  0  0
 69 78  1  0  0  0
 70 71  1  0  0  0
 70 72  1  0  0  0
 70 73  1  0  0  0
 74 75  1  0  0  0
 74 76  1  0  0  0
 74 77  1  0  0  0
 78 79  1  0  0  0
 78 80  1  0  0  0
 78 81  1  0  0  0
 81 82  1  0  0  0
 81 83  1  0  0  0
M  END
> <s_m_entry_id>
104

> <s_m_entry_name>
CamMedNP_druglike.104

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   488.706

> <r_qp_dipole>
     7.004

> <r_qp_SASA>
   695.433

> <r_qp_FOSA>
   526.392

> <r_qp_FISA>
   165.449

> <r_qp_PISA>
     3.592

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1439.179

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     7.100

> <r_qp_dip^2/V>
   0.0340870

> <r_qp_ACxDN^.5/SA>
   0.0204190

> <r_qp_glob>
   0.8864480

> <r_qp_QPpolrz>
    46.339

> <r_qp_QPlogPC16>
    13.549

> <r_qp_QPlogPoct>
    25.541

> <r_qp_QPlogPw>
    13.630

> <r_qp_QPlogPo/w>
     4.308

> <r_qp_QPlogS>
    -4.810

> <r_qp_CIQPlogS>
    -6.144

> <r_qp_QPlogHERG>
    -1.579

> <r_qp_QPPCaco>
    67.693

> <r_qp_QPlogBB>
    -1.322

> <r_qp_QPPMDCK>
    34.257

> <r_qp_QPlogKp>
    -3.788

> <r_qp_IP(eV)>
     9.356

> <r_qp_EA(eV)>
    -1.087

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.542

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    84.931

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.770

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.001232

$$$$
LBS_UY_240_1
                    3D
 Structure written by MMmdl.
 83 87  0  0  1  0            999 V2000
    1.1170    0.8960   -0.6390 C   0  0  2  0  0  0
   -0.3430    1.4400   -0.2130 C   0  0  1  0  0  0
   -0.5600    2.3190   -0.8380 H   0  0  0  0  0  0
   -1.5360    0.4150   -0.4140 C   0  0  2  0  0  0
    1.1610    0.7870   -2.1840 C   0  0  0  0  0  0
    2.1300    1.0540   -2.6110 H   0  0  0  0  0  0
    0.4680    1.4920   -2.6560 H   0  0  0  0  0  0
    0.9340   -0.2160   -2.5470 H   0  0  0  0  0  0
   -1.7620    0.9140   -2.5540 H   0  0  0  0  0  0
   -2.6940   -0.5030   -2.0600 H   0  0  0  0  0  0
   -1.1180   -0.8920    0.3360 C   0  0  0  0  0  0
   -1.1310   -0.7220    1.4200 H   0  0  0  0  0  0
    0.2600   -1.4610   -0.0550 C   0  0  0  0  0  0
    1.4050   -0.4500    0.1270 C   0  0  1  0  0  0
   -1.7500    0.0300   -1.9090 C   0  0  0  0  0  0
   -1.8400   -1.6950    0.1490 H   0  0  0  0  0  0
    0.2400   -1.8450   -1.0780 H   0  0  0  0  0  0
    0.4240   -2.3370    0.5810 H   0  0  0  0  0  0
    1.3510   -0.1840    1.1910 H   0  0  0  0  0  0
    2.8660   -1.0600    0.0200 C   0  0  2  0  0  0
    3.1660   -1.8520   -1.2790 C   0  0  0  0  0  0
    3.3010   -1.0470   -2.4310 O   0  0  0  0  0  0
    3.5860   -1.6250   -3.1580 H   0  0  0  0  0  0
    2.3840   -2.5930   -1.4730 H   0  0  0  0  0  0
    4.1050   -2.4090   -1.1710 H   0  0  0  0  0  0
    3.0400   -2.1120    1.1640 C   0  0  0  0  0  0
    2.4100   -2.9940    1.0080 H   0  0  0  0  0  0
    2.7890   -1.6870    2.1420 H   0  0  0  0  0  0
    4.0710   -2.4770    1.2230 H   0  0  0  0  0  0
    3.9030    0.0730    0.2970 C   0  0  1  0  0  0
    5.2420   -0.3490    0.0350 O   0  0  0  0  0  0
    5.5120   -0.9480    0.7510 H   0  0  0  0  0  0
    3.8650    0.3300    1.3650 H   0  0  0  0  0  0
    3.6590    1.3720   -0.4680 C   0  0  0  0  0  0
    3.8970    1.2510   -1.5280 H   0  0  0  0  0  0
    4.3770    2.1260   -0.1180 H   0  0  0  0  0  0
    2.2410    1.9050   -0.2460 C   0  0  0  0  0  0
    2.1120    2.8460   -0.7970 H   0  0  0  0  0  0
    2.1820    2.1590    0.8180 H   0  0  0  0  0  0
   -1.0030   -0.6560   -2.3020 H   0  0  0  0  0  0
   -0.3160    1.9460    1.2540 C   0  0  0  0  0  0
    0.2880    2.8610    1.2860 H   0  0  0  0  0  0
    0.1490    1.2380    1.9430 H   0  0  0  0  0  0
   -1.6270    2.3200    1.8340 C   0  0  0  0  0  0
   -1.5550    3.0230    2.6640 H   0  0  0  0  0  0
   -2.8300    1.9850    1.3440 C   0  0  0  0  0  0
   -2.9770    1.0380    0.1340 C   0  0  2  0  0  0
   -3.8970   -0.1710    0.4580 C   0  0  0  0  0  0
   -3.8000   -0.9750   -0.2780 H   0  0  0  0  0  0
   -4.9580    0.0700    0.4130 H   0  0  0  0  0  0
   -3.6760   -0.5940    1.4440 H   0  0  0  0  0  0
   -3.6940    1.8920   -0.9640 C   0  0  0  0  0  0
   -4.0080    1.2560   -1.8000 H   0  0  0  0  0  0
   -2.9860    2.6200   -1.3810 H   0  0  0  0  0  0
   -4.9610    2.6390   -0.4960 C   0  0  0  0  0  0
   -5.7430    1.9250   -0.2160 H   0  0  0  0  0  0
   -5.3720    3.1770   -1.3600 H   0  0  0  0  0  0
   -4.6890    3.6090    0.6710 C   0  0  1  0  0  0
   -4.0200    2.8400    1.8520 C   0  0  1  0  0  0
   -3.5670    3.6270    2.4710 H   0  0  0  0  0  0
   -3.7460    4.7370    0.2050 C   0  0  0  0  0  0
   -2.8840    5.2930    0.8690 O   0  0  0  0  0  0
   -4.0060    5.1790   -1.0440 O   0  0  0  0  0  0
   -3.3690    5.9090   -1.1860 H   0  0  0  0  0  0
   -5.9810    4.3570    1.0950 C   0  0  0  0  0  0
   -6.5780    4.6010    0.2060 H   0  0  0  0  0  0
   -5.7210    5.3320    1.5290 H   0  0  0  0  0  0
   -6.8760    3.6280    2.0940 C   0  0  0  0  0  0
   -7.3640    2.7890    1.5810 H   0  0  0  0  0  0
   -7.6850    4.3050    2.3980 H   0  0  0  0  0  0
   -6.1180    3.1220    3.3410 C   0  0  0  0  0  0
   -7.1250    2.3770    4.2470 C   0  0  0  0  0  0
   -6.6170    1.9200    5.1040 H   0  0  0  0  0  0
   -7.6570    1.5840    3.7090 H   0  0  0  0  0  0
   -7.8870    3.0620    4.6380 H   0  0  0  0  0  0
   -5.5550    4.2970    4.1680 C   0  0  0  0  0  0
   -4.8620    4.9280    3.6050 H   0  0  0  0  0  0
   -5.0180    3.9280    5.0490 H   0  0  0  0  0  0
   -6.3620    4.9480    4.5210 H   0  0  0  0  0  0
   -4.9870    2.1660    2.8690 C   0  0  1  0  0  0
   -5.6070    1.0160    2.3120 O   0  0  0  0  0  0
   -5.8260    0.4120    3.0420 H   0  0  0  0  0  0
   -4.3980    1.8280    3.7330 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 14  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 41  1  0  0  0
  4 11  1  0  0  0
  4 15  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  9 15  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 16  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 18  1  0  0  0
 14 19  1  0  0  0
 14 20  1  0  0  0
 15 40  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 20 30  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 25  1  0  0  0
 22 23  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 33  1  0  0  0
 30 34  1  0  0  0
 31 32  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
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 59  1  0  0  0
 47 48  1  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 58 59  1  0  0  0
 58 61  1  0  0  0
 58 65  1  0  0  0
 59 60  1  0  0  0
 59 80  1  0  0  0
 61 62  2  0  0  0
 61 63  1  0  0  0
 63 64  1  0  0  0
 65 66  1  0  0  0
 65 67  1  0  0  0
 65 68  1  0  0  0
 68 69  1  0  0  0
 68 70  1  0  0  0
 68 71  1  0  0  0
 71 72  1  0  0  0
 71 76  1  0  0  0
 71 80  1  0  0  0
 72 73  1  0  0  0
 72 74  1  0  0  0
 72 75  1  0  0  0
 76 77  1  0  0  0
 76 78  1  0  0  0
 76 79  1  0  0  0
 80 81  1  0  0  0
 80 83  1  0  0  0
 81 82  1  0  0  0
M  END
> <s_m_entry_id>
105

> <s_m_entry_name>
CamMedNP_druglike.105

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   488.706

> <r_qp_dipole>
     4.510

> <r_qp_SASA>
   684.946

> <r_qp_FOSA>
   546.121

> <r_qp_FISA>
   135.357

> <r_qp_PISA>
     3.468

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1423.997

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     7.100

> <r_qp_dip^2/V>
   0.0142840

> <r_qp_ACxDN^.5/SA>
   0.0207320

> <r_qp_glob>
   0.8936790

> <r_qp_QPpolrz>
    45.731

> <r_qp_QPlogPC16>
    13.215

> <r_qp_QPlogPoct>
    24.926

> <r_qp_QPlogPw>
    13.399

> <r_qp_QPlogPo/w>
     4.431

> <r_qp_QPlogS>
    -4.643

> <r_qp_CIQPlogS>
    -6.144

> <r_qp_QPlogHERG>
    -1.461

> <r_qp_QPPCaco>
   130.591

> <r_qp_QPlogBB>
    -1.049

> <r_qp_QPPMDCK>
    69.694

> <r_qp_QPlogKp>
    -3.234

> <r_qp_IP(eV)>
     9.350

> <r_qp_EA(eV)>
    -1.073

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.512

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    90.758

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.344

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.006491

$$$$
MT_UY_006
                    3D
 Structure written by MMmdl.
 83 87  0  0  1  0            999 V2000
    0.2280    1.7190   -1.4790 C   0  0  1  0  0  0
   -0.3120    1.1970   -2.8370 C   0  0  0  0  0  0
    0.3960    1.3110   -3.6600 H   0  0  0  0  0  0
   -1.1920    1.7640   -3.1590 H   0  0  0  0  0  0
   -0.5670    0.1380   -2.8160 H   0  0  0  0  0  0
   -0.9950    2.3180   -0.6260 C   0  0  1  0  0  0
   -1.5530    2.9950   -1.2890 H   0  0  0  0  0  0
   -2.0200    1.2500   -0.0690 C   0  0  1  0  0  0
   -2.7560    0.4780   -1.2060 C   0  0  0  0  0  0
   -3.1030    1.1550   -1.9930 H   0  0  0  0  0  0
   -3.6300   -0.0640   -0.8320 H   0  0  0  0  0  0
   -2.1540   -0.2960   -1.6770 H   0  0  0  0  0  0
   -1.1750    0.2020    0.7240 C   0  0  0  0  0  0
   -1.8030   -0.6370    1.0470 H   0  0  0  0  0  0
   -0.7810    0.6550    1.6420 H   0  0  0  0  0  0
   -0.0010   -0.4190   -0.0580 C   0  0  0  0  0  0
   -0.3740   -1.0740   -0.8490 H   0  0  0  0  0  0
    0.5210   -1.0770    0.6450 H   0  0  0  0  0  0
    0.9750    0.6270   -0.6250 C   0  0  1  0  0  0
    1.3480    1.1500    0.2670 H   0  0  0  0  0  0
    2.3000    0.0410   -1.2600 C   0  0  0  0  0  0
    2.0700   -0.8890   -2.4670 C   0  0  0  0  0  0
    2.9940   -1.4130   -2.7420 H   0  0  0  0  0  0
    1.7500   -0.3550   -3.3620 H   0  0  0  0  0  0
    1.3260   -1.6610   -2.2470 H   0  0  0  0  0  0
    3.0430   -0.8180   -0.1980 C   0  0  0  0  0  0
    3.2000   -0.2550    0.7290 H   0  0  0  0  0  0
    4.0250   -1.1470   -0.5530 H   0  0  0  0  0  0
    2.4870   -1.7280    0.0500 H   0  0  0  0  0  0
    3.2270    1.2360   -1.6370 C   0  0  1  0  0  0
    4.3840    0.8210   -2.3770 O   0  0  0  0  0  0
    4.9360    0.2780   -1.7890 H   0  0  0  0  0  0
    3.6090    1.7120   -0.7230 H   0  0  0  0  0  0
    2.5350    2.3140   -2.4820 C   0  0  2  0  0  0
    2.3550    1.9520   -3.4980 H   0  0  0  0  0  0
    3.4360    3.4190   -2.6280 O   0  0  0  0  0  0
    4.2850    3.0120   -2.8910 H   0  0  0  0  0  0
    1.2620    2.8330   -1.8210 C   0  0  0  0  0  0
    0.8020    3.6020   -2.4550 H   0  0  0  0  0  0
    1.5890    3.3620   -0.9190 H   0  0  0  0  0  0
   -0.4510    3.1970    0.5340 C   0  0  0  0  0  0
   -0.0420    4.1180    0.1000 H   0  0  0  0  0  0
    0.3630    2.7170    1.0820 H   0  0  0  0  0  0
   -1.4390    3.6460    1.5420 C   0  0  0  0  0  0
   -1.1130    4.5100    2.1140 H   0  0  0  0  0  0
   -2.6840    3.1700    1.6740 C   0  0  0  0  0  0
   -3.1950    1.9700    0.8540 C   0  0  2  0  0  0
   -3.7640    0.8600    1.8160 C   0  0  0  0  0  0
   -3.8960   -0.0850    1.2850 H   0  0  0  0  0  0
   -5.0340    1.1400    2.3820 O   0  0  0  0  0  0
   -5.2570    0.4000    2.9720 H   0  0  0  0  0  0
   -3.0690    0.6870    2.6460 H   0  0  0  0  0  0
   -3.7300    3.9250    2.5050 C   0  0  2  0  0  0
   -4.2430    3.1660    3.1010 H   0  0  0  0  0  0
   -4.7700    4.5760    1.5460 C   0  0  2  0  0  0
   -5.3730    3.4740    0.6360 C   0  0  0  0  0  0
   -6.0050    3.9140   -0.1460 H   0  0  0  0  0  0
   -6.0630    2.8530    1.2170 H   0  0  0  0  0  0
   -4.3260    2.5760   -0.0510 C   0  0  0  0  0  0
   -3.8630    3.1680   -0.8520 H   0  0  0  0  0  0
   -4.8850    1.7740   -0.5460 H   0  0  0  0  0  0
   -4.1570    5.6680    0.6490 C   0  0  0  0  0  0
   -3.0470    6.1690    0.7250 O   0  0  0  0  0  0
   -5.0110    6.1210   -0.2960 O   0  0  0  0  0  0
   -4.4940    6.7990   -0.7800 H   0  0  0  0  0  0
   -5.9040    5.2280    2.3750 C   0  0  0  0  0  0
   -6.4950    4.4490    2.8730 H   0  0  0  0  0  0
   -6.6060    5.7590    1.7190 H   0  0  0  0  0  0
   -5.3880    6.2110    3.4300 C   0  0  0  0  0  0
   -6.2420    6.5950    4.0040 H   0  0  0  0  0  0
   -4.9550    7.0800    2.9180 H   0  0  0  0  0  0
   -4.3420    5.6000    4.3860 C   0  0  0  0  0  0
   -5.0050    4.5910    5.3460 C   0  0  0  0  0  0
   -5.4920    3.7640    4.8210 H   0  0  0  0  0  0
   -5.7720    5.0800    5.9580 H   0  0  0  0  0  0
   -4.2660    4.1560    6.0280 H   0  0  0  0  0  0
   -3.7320    6.7270    5.2430 C   0  0  0  0  0  0
   -2.9790    6.3340    5.9360 H   0  0  0  0  0  0
   -4.5010    7.2340    5.8370 H   0  0  0  0  0  0
   -3.2440    7.4840    4.6180 H   0  0  0  0  0  0
   -3.2120    4.9260    3.5700 C   0  0  0  0  0  0
   -2.5290    4.4030    4.2540 H   0  0  0  0  0  0
   -2.6170    5.7160    3.0970 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  1 38  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 41  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 47  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  1  0  0  0
 13 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
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  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 33  1  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 53  1  0  0  0
 47 48  1  0  0  0
 47 59  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 52  1  0  0  0
 50 51  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 81  1  0  0  0
 55 56  1  0  0  0
 55 62  1  0  0  0
 55 66  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 62 63  2  0  0  0
 62 64  1  0  0  0
 64 65  1  0  0  0
 66 67  1  0  0  0
 66 68  1  0  0  0
 66 69  1  0  0  0
 69 70  1  0  0  0
 69 71  1  0  0  0
 69 72  1  0  0  0
 72 73  1  0  0  0
 72 77  1  0  0  0
 72 81  1  0  0  0
 73 74  1  0  0  0
 73 75  1  0  0  0
 73 76  1  0  0  0
 77 78  1  0  0  0
 77 79  1  0  0  0
 77 80  1  0  0  0
 81 82  1  0  0  0
 81 83  1  0  0  0
M  END
> <s_m_entry_id>
106

> <s_m_entry_name>
CamMedNP_druglike.106

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   488.706

> <r_qp_dipole>
     5.869

> <r_qp_SASA>
   679.366

> <r_qp_FOSA>
   515.568

> <r_qp_FISA>
   161.146

> <r_qp_PISA>
     2.652

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1429.858

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     7.100

> <r_qp_dip^2/V>
   0.0240870

> <r_qp_ACxDN^.5/SA>
   0.0209020

> <r_qp_glob>
   0.9034900

> <r_qp_QPpolrz>
    45.957

> <r_qp_QPlogPC16>
    13.446

> <r_qp_QPlogPoct>
    25.306

> <r_qp_QPlogPw>
    13.555

> <r_qp_QPlogPo/w>
     4.297

> <r_qp_QPlogS>
    -4.554

> <r_qp_CIQPlogS>
    -6.144

> <r_qp_QPlogHERG>
    -1.299

> <r_qp_QPPCaco>
    74.362

> <r_qp_QPlogBB>
    -1.235

> <r_qp_QPPMDCK>
    37.919

> <r_qp_QPlogKp>
    -3.712

> <r_qp_IP(eV)>
     9.279

> <r_qp_EA(eV)>
    -1.147

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.536

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.598

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.062

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.002648

$$$$
TAL_UDS_007
                    3D
 Structure written by MMmdl.
 60 59  0  0  1  0            999 V2000
    0.3840   -0.2590   -0.4560 C   0  0  0  0  0  0
    0.2240    1.2350   -0.5440 C   0  0  0  0  0  0
    1.5330    1.9620   -0.2450 C   0  0  0  0  0  0
    1.3620    3.4790   -0.3340 C   0  0  0  0  0  0
    2.6740    4.2060   -0.0340 C   0  0  0  0  0  0
    2.5040    5.7240   -0.1200 C   0  0  0  0  0  0
    3.8170    6.4490    0.1830 C   0  0  0  0  0  0
    3.6430    7.9700    0.1030 C   0  0  0  0  0  0
    4.9620    8.7270    0.3230 C   0  0  1  0  0  0
    4.7710   10.2510    0.1350 C   0  0  2  0  0  0
    6.0900   10.9830    0.0460 C   0  0  0  0  0  0
    6.7420   10.6580   -0.7630 H   0  0  0  0  0  0
    6.5050   11.9800    0.8470 C   0  0  0  0  0  0
    5.8600   12.3270    1.6520 H   0  0  0  0  0  0
    7.8300   12.6740    0.7170 C   0  0  1  0  0  0
    7.6500   14.1710    0.4420 C   0  0  0  0  0  0
    8.9930   14.8850    0.2480 C   0  0  0  0  0  0
    8.7920   16.3710   -0.0570 C   0  0  0  0  0  0
   10.1310   17.0860   -0.2510 C   0  0  0  0  0  0
    9.9310   18.5700   -0.5540 C   0  0  0  0  0  0
   11.2600   19.2840   -0.7460 C   0  0  0  0  0  0
   11.0920   20.3440   -0.9620 H   0  0  0  0  0  0
   11.8200   18.8520   -1.5810 H   0  0  0  0  0  0
   11.8760   19.2150    0.1560 H   0  0  0  0  0  0
    9.3820   19.0480    0.2660 H   0  0  0  0  0  0
    9.3260   18.6870   -1.4600 H   0  0  0  0  0  0
   10.6830   16.6140   -1.0730 H   0  0  0  0  0  0
   10.7410   16.9740    0.6540 H   0  0  0  0  0  0
    8.2400   16.8430    0.7650 H   0  0  0  0  0  0
    8.1820   16.4820   -0.9620 H   0  0  0  0  0  0
    9.5420   14.4130   -0.5760 H   0  0  0  0  0  0
    9.6070   14.7780    1.1500 H   0  0  0  0  0  0
    7.1250   14.6420    1.2830 H   0  0  0  0  0  0
    7.0300   14.3120   -0.4530 H   0  0  0  0  0  0
    8.4340   12.2220   -0.0780 H   0  0  0  0  0  0
    8.5320   12.5010    1.9440 O   0  0  0  0  0  0
    8.5010   11.5520    2.1550 H   0  0  0  0  0  0
    4.0030   10.7410    1.2360 O   0  0  0  0  0  0
    4.3370   10.2220    1.9980 H   0  0  0  0  0  0
    4.2130   10.4540   -0.7850 H   0  0  0  0  0  0
    5.7350    8.3510   -0.3590 H   0  0  0  0  0  0
    5.3960    8.5190    1.6770 O   0  0  0  0  0  0
    5.7360    7.6090    1.7370 H   0  0  0  0  0  0
    2.9080    8.2750    0.8580 H   0  0  0  0  0  0
    3.2350    8.2330   -0.8810 H   0  0  0  0  0  0
    4.5860    6.1300   -0.5310 H   0  0  0  0  0  0
    4.1640    6.1640    1.1830 H   0  0  0  0  0  0
    1.7340    6.0470    0.5910 H   0  0  0  0  0  0
    2.1550    5.9980   -1.1220 H   0  0  0  0  0  0
    3.4440    3.8820   -0.7450 H   0  0  0  0  0  0
    3.0250    3.9320    0.9680 H   0  0  0  0  0  0
    0.5920    3.8040    0.3760 H   0  0  0  0  0  0
    1.0130    3.7510   -1.3380 H   0  0  0  0  0  0
    2.3060    1.6350   -0.9520 H   0  0  0  0  0  0
    1.8870    1.6880    0.7570 H   0  0  0  0  0  0
   -0.5440    1.5390    0.1770 H   0  0  0  0  0  0
   -0.1170    1.4830   -1.5550 H   0  0  0  0  0  0
    1.3960   -0.8800   -0.1780 O   0  0  0  0  0  0
   -0.7710   -0.8990   -0.7300 O   0  0  0  0  0  0
   -0.5600   -1.8520   -0.6460 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 58  2  0  0  0
  1 59  1  0  0  0
  2  3  1  0  0  0
  2 56  1  0  0  0
  2 57  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
  3 55  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  5 51  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 42 43  1  0  0  0
 59 60  1  0  0  0
M  END
> <s_m_entry_id>
107

> <s_m_entry_name>
CamMedNP_druglike.107

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
19

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   344.490

> <r_qp_dipole>
     4.434

> <r_qp_SASA>
   786.553

> <r_qp_FOSA>
   561.757

> <r_qp_FISA>
   216.396

> <r_qp_PISA>
     8.400

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1342.366

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     7.100

> <r_qp_dip^2/V>
   0.0146480

> <r_qp_ACxDN^.5/SA>
   0.0180540

> <r_qp_glob>
   0.7482000

> <r_qp_QPpolrz>
    35.448

> <r_qp_QPlogPC16>
    13.482

> <r_qp_QPlogPoct>
    20.692

> <r_qp_QPlogPw>
    11.802

> <r_qp_QPlogPo/w>
     3.224

> <r_qp_QPlogS>
    -4.510

> <r_qp_CIQPlogS>
    -3.283

> <r_qp_QPlogHERG>
    -3.839

> <r_qp_QPPCaco>
    22.254

> <r_qp_QPlogBB>
    -3.159

> <r_qp_QPPMDCK>
    10.293

> <r_qp_QPlogKp>
    -3.654

> <r_qp_IP(eV)>
    10.179

> <r_qp_EA(eV)>
    -0.709

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.308

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    69.939

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.525

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
0

> <i_qp_#in34>
0

> <i_qp_#in56>
0

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.002363

$$$$
LBS_UY_270
                    3D
 Structure written by MMmdl.
 77 81  0  0  1  0            999 V2000
    1.5070    0.8330   -0.3220 C   0  0  2  0  0  0
    1.5090    0.5050   -1.3710 H   0  0  0  0  0  0
    0.2850    1.7620   -0.2260 C   0  0  0  0  0  0
    0.3850    2.5900   -0.9340 H   0  0  0  0  0  0
    0.2260    2.2280    0.7610 H   0  0  0  0  0  0
   -1.0410    1.0600   -0.5700 C   0  0  0  0  0  0
   -1.0340    0.8140   -1.6380 H   0  0  0  0  0  0
   -1.8290    1.8110   -0.4340 H   0  0  0  0  0  0
   -1.3590   -0.2190    0.2700 C   0  0  2  0  0  0
   -1.6190    0.2510    1.7360 C   0  0  0  0  0  0
   -1.4280   -0.5450    2.4620 H   0  0  0  0  0  0
   -2.6520    0.5780    1.8900 H   0  0  0  0  0  0
   -1.0230    1.1130    2.0330 H   0  0  0  0  0  0
   -0.0920   -1.1610    0.1490 C   0  0  2  0  0  0
   -0.2470   -2.0020    0.8410 H   0  0  0  0  0  0
    1.3150   -0.4760    0.5340 C   0  0  2  0  0  0
    1.3490   -0.2340    2.0660 C   0  0  0  0  0  0
    0.9500    0.7380    2.3540 H   0  0  0  0  0  0
    2.3520   -0.2770    2.4920 H   0  0  0  0  0  0
    0.7960   -1.0140    2.6010 H   0  0  0  0  0  0
    2.5130   -1.4260    0.2150 C   0  0  0  0  0  0
    2.4770   -1.7740   -0.8230 H   0  0  0  0  0  0
    2.4530   -2.3350    0.8270 H   0  0  0  0  0  0
    3.8830   -0.7720    0.3960 C   0  0  1  0  0  0
    4.8970   -1.6950   -0.0230 O   0  0  0  0  0  0
    5.7150   -1.1610   -0.0540 H   0  0  0  0  0  0
    4.1030   -0.5660    1.4470 H   0  0  0  0  0  0
    4.0250    0.5020   -0.4450 C   0  0  2  0  0  0
    4.0220    0.2140   -1.5050 H   0  0  0  0  0  0
    5.3390    1.0150   -0.1810 O   0  0  0  0  0  0
    5.5200    1.7160   -0.8300 H   0  0  0  0  0  0
    2.9070    1.5550   -0.1840 C   0  0  0  0  0  0
    3.0300    2.6550   -1.2780 C   0  0  0  0  0  0
    4.0290    3.1020   -1.2970 H   0  0  0  0  0  0
    3.1200    2.2770    1.1620 C   0  0  0  0  0  0
    3.2620    1.5900    1.9960 H   0  0  0  0  0  0
    2.2830    2.9380    1.4040 H   0  0  0  0  0  0
    4.0190    2.9060    1.1320 H   0  0  0  0  0  0
   -2.7270   -0.9920   -0.2510 C   0  0  1  0  0  0
   -3.7560    0.1180   -0.6030 C   0  0  0  0  0  0
   -3.8670    0.8540    0.1990 H   0  0  0  0  0  0
   -4.7570   -0.2680   -0.7650 H   0  0  0  0  0  0
   -3.4700    0.6650   -1.5080 H   0  0  0  0  0  0
   -2.5140   -1.9160   -1.4540 C   0  0  0  0  0  0
   -1.2840   -2.2250   -1.8890 C   0  0  0  0  0  0
   -1.1650   -2.9170   -2.7220 H   0  0  0  0  0  0
   -0.0090   -1.7840   -1.2730 C   0  0  0  0  0  0
    0.4710   -1.1180   -1.9930 H   0  0  0  0  0  0
    0.6170   -2.6840   -1.2110 H   0  0  0  0  0  0
   -3.3530   -1.8840    0.8780 C   0  0  0  0  0  0
   -3.9040   -3.2630    0.4780 C   0  0  0  0  0  0
   -4.5850   -3.3740   -0.9080 C   0  0  2  0  0  0
   -4.1510   -1.3300    1.3900 H   0  0  0  0  0  0
   -2.6070   -2.0990    1.6500 H   0  0  0  0  0  0
   -4.5880   -3.6120    1.2630 H   0  0  0  0  0  0
   -3.0540   -3.9600    0.5230 H   0  0  0  0  0  0
   -3.6880   -2.7380   -2.0220 C   0  0  1  0  0  0
   -3.2050   -3.6070   -2.4940 H   0  0  0  0  0  0
   -4.4510   -2.1460   -3.2410 C   0  0  2  0  0  0
   -3.8400   -2.3260   -4.1340 H   0  0  0  0  0  0
   -4.6270   -0.7390   -3.2020 O   0  0  0  0  0  0
   -5.4660   -0.5300   -2.7610 H   0  0  0  0  0  0
   -5.8000   -2.8330   -3.4460 C   0  0  0  0  0  0
   -5.6340   -3.8930   -3.6750 H   0  0  0  0  0  0
   -6.3140   -2.4020   -4.3140 H   0  0  0  0  0  0
    2.8330    2.2460   -2.2750 H   0  0  0  0  0  0
   -6.7180   -2.7140   -2.2300 C   0  0  0  0  0  0
   -7.4700   -3.5110   -2.2830 H   0  0  0  0  0  0
   -7.2860   -1.7770   -2.2880 H   0  0  0  0  0  0
   -6.0060   -2.7670   -0.8720 C   0  0  0  0  0  0
   -6.6430   -3.3270   -0.1730 H   0  0  0  0  0  0
   -5.9860   -1.7600   -0.4520 H   0  0  0  0  0  0
    2.3310    3.4800   -1.1060 H   0  0  0  0  0  0
   -4.7550   -4.8900   -1.1620 C   0  0  0  0  0  0
   -5.8070   -5.5010   -1.2660 O   0  0  0  0  0  0
   -3.5900   -5.5630   -1.2510 O   0  0  0  0  0  0
   -3.8500   -6.4980   -1.3890 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 16  1  0  0  0
  1 32  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 14  1  0  0  0
  9 39  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 47  1  0  0  0
 16 17  1  0  0  0
 16 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
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 33 73  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  2  0  0  0
 44 57  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 50 54  1  0  0  0
 51 52  1  0  0  0
 51 55  1  0  0  0
 51 56  1  0  0  0
 52 57  1  0  0  0
 52 70  1  0  0  0
 52 74  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 63  1  0  0  0
 61 62  1  0  0  0
 63 64  1  0  0  0
 63 65  1  0  0  0
 63 67  1  0  0  0
 67 68  1  0  0  0
 67 69  1  0  0  0
 67 70  1  0  0  0
 70 71  1  0  0  0
 70 72  1  0  0  0
 74 75  2  0  0  0
 74 76  1  0  0  0
 76 77  1  0  0  0
M  END
> <s_m_entry_id>
108

> <s_m_entry_name>
CamMedNP_druglike.108

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   460.653

> <r_qp_dipole>
     3.146

> <r_qp_SASA>
   657.191

> <r_qp_FOSA>
   483.637

> <r_qp_FISA>
   169.919

> <r_qp_PISA>
     3.635

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1339.056

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     7.100

> <r_qp_dip^2/V>
   0.0073910

> <r_qp_ACxDN^.5/SA>
   0.0216070

> <r_qp_glob>
   0.8940040

> <r_qp_QPpolrz>
    42.975

> <r_qp_QPlogPC16>
    12.761

> <r_qp_QPlogPoct>
    24.026

> <r_qp_QPlogPw>
    13.789

> <r_qp_QPlogPo/w>
     3.676

> <r_qp_QPlogS>
    -4.367

> <r_qp_CIQPlogS>
    -5.592

> <r_qp_QPlogHERG>
    -1.457

> <r_qp_QPPCaco>
    61.399

> <r_qp_QPlogBB>
    -1.276

> <r_qp_QPPMDCK>
    30.827

> <r_qp_QPlogKp>
    -3.966

> <r_qp_IP(eV)>
     9.464

> <r_qp_EA(eV)>
    -0.820

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.346

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    80.475

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.703

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.002137

$$$$
BNG_UY_XX13
                    3D
 Structure written by MMmdl.
 45 46  0  0  1  0            999 V2000
    1.0900    0.8950   -0.3900 C   0  0  0  0  0  0
    1.9860    1.4920   -0.5490 H   0  0  0  0  0  0
   -0.1620    1.4970   -0.5090 C   0  0  0  0  0  0
   -0.2160    2.5540   -0.7510 H   0  0  0  0  0  0
   -1.3160    0.7340   -0.3260 C   0  0  0  0  0  0
   -2.5430    1.3280   -0.4460 O   0  0  0  0  0  0
   -2.4270    2.2600   -0.6920 H   0  0  0  0  0  0
   -1.2480   -0.6360   -0.0270 C   0  0  0  0  0  0
   -2.5180   -1.4650    0.0780 C   0  0  0  0  0  0
   -2.7780   -1.9740    1.5050 C   0  0  1  0  0  0
   -4.1530   -2.5840    1.6810 C   0  0  0  0  0  0
   -4.4980   -3.7840    0.8410 C   0  0  0  0  0  0
   -5.4910   -4.1790    1.0800 H   0  0  0  0  0  0
   -3.7770   -4.5910    1.0060 H   0  0  0  0  0  0
   -4.4960   -3.5260   -0.2220 H   0  0  0  0  0  0
   -5.0360   -2.0770    2.5590 C   0  0  0  0  0  0
   -6.0240   -2.5100    2.6880 H   0  0  0  0  0  0
   -4.7980   -1.2100    3.1690 H   0  0  0  0  0  0
   -2.6250   -1.1580    2.2220 H   0  0  0  0  0  0
   -1.7930   -2.9820    1.8100 O   0  0  0  0  0  0
   -2.0940   -3.3990    2.6420 H   0  0  0  0  0  0
   -2.4130   -2.3060   -0.6210 H   0  0  0  0  0  0
   -3.3840   -0.8910   -0.2700 H   0  0  0  0  0  0
    0.0280   -1.2200    0.1210 C   0  0  0  0  0  0
    0.1460   -2.5550    0.4160 O   0  0  0  0  0  0
   -0.6450   -2.8330    0.9520 H   0  0  0  0  0  0
    1.1930   -0.4620   -0.0610 C   0  0  0  0  0  0
    2.5590   -1.0190    0.0480 C   0  0  0  0  0  0
    2.8580   -1.9330    1.1760 C   0  0  0  0  0  0
    2.0890   -2.1010    1.9190 H   0  0  0  0  0  0
    4.0540   -2.5300    1.2400 C   0  0  0  0  0  0
    4.4440   -3.4630    2.3020 C   0  0  0  0  0  0
    4.7960   -2.3610    0.4610 H   0  0  0  0  0  0
    3.4180   -0.6620   -0.7520 O   0  0  0  0  0  0
    4.0880   -3.2640    3.6440 C   0  0  0  0  0  0
    3.4970   -2.4000    3.9390 H   0  0  0  0  0  0
    4.4960   -4.1650    4.6320 C   0  0  0  0  0  0
    4.2040   -3.9880    5.6620 H   0  0  0  0  0  0
    5.2720   -5.2640    4.2780 C   0  0  0  0  0  0
    5.6890   -6.1680    5.2100 O   0  0  0  0  0  0
    5.3270   -5.9080    6.0720 H   0  0  0  0  0  0
    5.6510   -5.4690    2.9570 C   0  0  0  0  0  0
    6.2620   -6.3280    2.6930 H   0  0  0  0  0  0
    5.2440   -4.5670    1.9710 C   0  0  0  0  0  0
    5.5500   -4.7410    0.9420 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 27  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 24  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 11 16  2  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  1  0  0  0
 20 21  1  0  0  0
 24 25  1  0  0  0
 24 27  2  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 34  2  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 32 35  2  0  0  0
 32 44  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
109

> <s_m_entry_name>
CamMedNP_druglike.109

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   340.375

> <r_qp_dipole>
     8.881

> <r_qp_SASA>
   646.492

> <r_qp_FOSA>
   170.118

> <r_qp_FISA>
   178.133

> <r_qp_PISA>
   298.241

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.707

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0706310

> <r_qp_ACxDN^.5/SA>
   0.0132620

> <r_qp_glob>
   0.8051830

> <r_qp_QPpolrz>
    34.322

> <r_qp_QPlogPC16>
    12.614

> <r_qp_QPlogPoct>
    19.207

> <r_qp_QPlogPw>
    11.358

> <r_qp_QPlogPo/w>
     2.975

> <r_qp_QPlogS>
    -4.206

> <r_qp_CIQPlogS>
    -4.724

> <r_qp_QPlogHERG>
    -6.107

> <r_qp_QPPCaco>
   202.611

> <r_qp_QPlogBB>
    -1.931

> <r_qp_QPPMDCK>
    88.092

> <r_qp_QPlogKp>
    -2.696

> <r_qp_IP(eV)>
     8.890

> <r_qp_EA(eV)>
     0.342

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.089

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.649

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.773

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.042632

$$$$
JDW_UD_023
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    1.3530    0.8370   -0.6780 C   0  0  0  0  0  0
    0.2570    1.5490   -1.1760 C   0  0  0  0  0  0
   -0.8390    0.8600   -1.7010 C   0  0  0  0  0  0
   -0.8420   -0.5360   -1.7300 C   0  0  0  0  0  0
    0.2570   -1.2320   -1.2320 C   0  0  0  0  0  0
    1.3620   -0.5560   -0.7020 C   0  0  0  0  0  0
    0.2520    2.6370   -1.1570 H   0  0  0  0  0  0
   -1.6910    1.4140   -2.0880 H   0  0  0  0  0  0
   -1.7020   -1.0560   -2.1430 H   0  0  0  0  0  0
    0.2910   -2.6030   -1.2450 O   0  0  0  0  0  0
    2.4630   -1.2600   -0.2020 N   0  0  0  0  0  0
    3.6080   -0.6640    0.3470 C   0  0  0  0  0  0
    3.6870    0.7520    0.4000 C   0  0  0  0  0  0
    2.5300    1.5400   -0.1200 C   0  0  0  0  0  0
    4.6800   -1.4500    0.8380 C   0  0  0  0  0  0
    5.8260   -0.7900    1.3100 C   0  0  0  0  0  0
    5.8980    0.5980    1.3740 C   0  0  0  0  0  0
    4.8290    1.3690    0.9240 C   0  0  0  0  0  0
    4.6140   -2.9670    0.8500 C   0  0  0  0  0  0
    5.1840   -3.5640   -0.4070 C   0  0  0  0  0  0
    3.5800   -3.3080    0.9690 H   0  0  0  0  0  0
    5.1100   -3.3310    1.7550 H   0  0  0  0  0  0
    6.1590   -4.4870   -0.5260 C   0  0  0  0  0  0
    6.8840   -5.1510    0.6110 C   0  0  0  0  0  0
    6.5160   -4.8590    1.5960 H   0  0  0  0  0  0
    7.9500   -4.9060    0.5700 H   0  0  0  0  0  0
    6.7790   -6.2390    0.5380 H   0  0  0  0  0  0
    6.6030   -4.9490   -1.8910 C   0  0  0  0  0  0
    6.0610   -4.4470   -2.7000 H   0  0  0  0  0  0
    6.4380   -6.0260   -1.9990 H   0  0  0  0  0  0
    7.6700   -4.7440   -2.0310 H   0  0  0  0  0  0
    6.8010    1.0580    1.7640 H   0  0  0  0  0  0
    4.9330    2.7300    0.9970 O   0  0  0  0  0  0
    2.5100    2.7660   -0.1080 O   0  0  0  0  0  0
    2.3710   -2.2660   -0.2750 H   0  0  0  0  0  0
   -0.5370   -2.9310   -1.6360 H   0  0  0  0  0  0
    5.7780    2.9830    1.4020 H   0  0  0  0  0  0
    6.9450   -1.4590    1.7280 O   0  0  0  0  0  0
    6.9800   -2.3190    1.2750 H   0  0  0  0  0  0
    4.7330   -3.1830   -1.3240 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 34  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 20 23  2  0  0  0
 20 40  1  0  0  0
 23 24  1  0  0  0
 23 28  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 33 37  1  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
110

> <s_m_entry_name>
CamMedNP_druglike.110

> <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>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   311.337

> <r_qp_dipole>
     7.327

> <r_qp_SASA>
   562.210

> <r_qp_FOSA>
   188.191

> <r_qp_FISA>
   162.779

> <r_qp_PISA>
   211.240

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   978.980

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0548390

> <r_qp_ACxDN^.5/SA>
   0.0115530

> <r_qp_glob>
   0.8481040

> <r_qp_QPpolrz>
    31.832

> <r_qp_QPlogPC16>
    10.613

> <r_qp_QPlogPoct>
    17.575

> <r_qp_QPlogPw>
    10.601

> <r_qp_QPlogPo/w>
     2.589

> <r_qp_QPlogS>
    -4.044

> <r_qp_CIQPlogS>
    -4.678

> <r_qp_QPlogHERG>
    -4.997

> <r_qp_QPPCaco>
   283.313

> <r_qp_QPlogBB>
    -1.247

> <r_qp_QPPMDCK>
   126.565

> <r_qp_QPlogKp>
    -3.295

> <r_qp_IP(eV)>
     8.120

> <r_qp_EA(eV)>
     0.419

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.191

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.997

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.155

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.014265

$$$$
BNG_UY_154
                    3D
 Structure written by MMmdl.
 39 40  0  0  1  0            999 V2000
    1.1290    0.5760    0.1460 C   0  0  0  0  0  0
    2.3990    1.2640    0.4230 C   0  0  0  0  0  0
    2.8080    1.8240   -0.4130 H   0  0  0  0  0  0
    0.1980    1.2000   -0.7000 C   0  0  0  0  0  0
    0.4020    2.1860   -1.1130 H   0  0  0  0  0  0
   -1.0120    0.5740   -1.0220 C   0  0  0  0  0  0
   -1.7160    1.0820   -1.6730 H   0  0  0  0  0  0
   -1.2880   -0.6880   -0.5050 C   0  0  0  0  0  0
   -2.4540   -1.3360   -0.7960 O   0  0  0  0  0  0
   -2.9870   -0.7620   -1.3690 H   0  0  0  0  0  0
   -0.3730   -1.3300    0.3220 C   0  0  0  0  0  0
   -0.5950   -2.3200    0.7110 H   0  0  0  0  0  0
    0.8360   -0.7020    0.6430 C   0  0  0  0  0  0
    1.5450   -1.2320    1.2740 H   0  0  0  0  0  0
    3.0290    1.2220    1.6020 C   0  0  0  0  0  0
    2.6590    0.6340    2.4350 H   0  0  0  0  0  0
    4.3130    1.9000    1.8650 C   0  0  0  0  0  0
    4.4830    3.1270    1.2640 N   0  0  0  0  0  0
    5.7220    3.8930    1.3750 C   0  0  0  0  0  0
    6.0850    4.2770    2.8260 C   0  0  2  0  0  0
    7.0210    5.4680    2.8510 C   0  0  0  0  0  0
    6.7170    3.1840    3.4990 O   0  0  0  0  0  0
    6.1740    2.3820    3.3030 H   0  0  0  0  0  0
    5.1790    4.5160    3.3970 H   0  0  0  0  0  0
    5.5740    4.7850    0.7560 H   0  0  0  0  0  0
    6.5170    3.2860    0.9270 H   0  0  0  0  0  0
    3.7290    3.5230    0.7150 H   0  0  0  0  0  0
    5.1320    1.4140    2.6400 O   0  0  0  0  0  0
    8.4060    5.3110    2.6750 C   0  0  0  0  0  0
    8.8280    4.3160    2.5460 H   0  0  0  0  0  0
    9.2580    6.4180    2.6760 C   0  0  0  0  0  0
   10.3250    6.2660    2.5450 H   0  0  0  0  0  0
    8.7230    7.6910    2.8470 C   0  0  0  0  0  0
    9.5160    8.8010    2.8570 O   0  0  0  0  0  0
   10.4420    8.5240    2.7680 H   0  0  0  0  0  0
    7.3540    7.8710    3.0140 C   0  0  0  0  0  0
    6.9500    8.8700    3.1450 H   0  0  0  0  0  0
    6.5040    6.7630    3.0140 C   0  0  0  0  0  0
    5.4360    6.9180    3.1460 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
  2 15  2  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 11  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 28  2  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 24  1  0  0  0
 21 29  2  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
111

> <s_m_entry_name>
CamMedNP_druglike.111

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   299.326

> <r_qp_dipole>
     8.603

> <r_qp_SASA>
   592.907

> <r_qp_FOSA>
    81.384

> <r_qp_FISA>
   183.839

> <r_qp_PISA>
   327.684

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   999.266

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0740620

> <r_qp_ACxDN^.5/SA>
   0.0192270

> <r_qp_glob>
   0.8152660

> <r_qp_QPpolrz>
    31.187

> <r_qp_QPlogPC16>
    11.930

> <r_qp_QPlogPoct>
    20.171

> <r_qp_QPlogPw>
    14.113

> <r_qp_QPlogPo/w>
     1.803

> <r_qp_QPlogS>
    -3.319

> <r_qp_CIQPlogS>
    -3.615

> <r_qp_QPlogHERG>
    -6.084

> <r_qp_QPPCaco>
   178.878

> <r_qp_QPlogBB>
    -1.823

> <r_qp_QPPMDCK>
    76.993

> <r_qp_QPlogKp>
    -2.889

> <r_qp_IP(eV)>
     8.963

> <r_qp_EA(eV)>
     0.723

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.293

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.820

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.463

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.185479

$$$$
BNG_UY_139
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.3680    0.4570    0.0900 C   0  0  0  0  0  0
    0.2440    1.2770   -0.0550 C   0  0  0  0  0  0
    0.3370    2.3420    0.1330 H   0  0  0  0  0  0
   -0.9660    0.7180   -0.4470 C   0  0  0  0  0  0
   -2.0850    1.4820   -0.6090 O   0  0  0  0  0  0
   -1.8690    2.4050   -0.3980 H   0  0  0  0  0  0
   -1.0670   -0.6440   -0.6920 C   0  0  0  0  0  0
   -2.0140   -1.0720   -1.0050 H   0  0  0  0  0  0
    0.0530   -1.4600   -0.5320 C   0  0  0  0  0  0
   -0.1400   -2.7870   -0.8010 O   0  0  0  0  0  0
    0.6860   -3.2760   -0.6760 H   0  0  0  0  0  0
    1.2860   -0.9290   -0.1210 C   0  0  0  0  0  0
    2.5020   -1.7980    0.0760 C   0  0  0  0  0  0
    2.8490   -2.1160   -0.9150 H   0  0  0  0  0  0
    2.2290   -2.6880    0.6560 H   0  0  0  0  0  0
    3.6330   -1.0620    0.7940 C   0  0  2  0  0  0
    4.5700   -1.6090    0.6400 H   0  0  0  0  0  0
    3.3640   -1.0980    2.2020 O   0  0  0  0  0  0
    4.0840   -0.6240    2.6540 H   0  0  0  0  0  0
    3.7260    0.3720    0.2470 C   0  0  2  0  0  0
    3.8840    0.3450   -0.8420 H   0  0  0  0  0  0
    4.9040    1.1270    0.8480 C   0  0  0  0  0  0
    2.5140    1.1070    0.4710 O   0  0  0  0  0  0
    6.1900    0.9580    0.3060 C   0  0  0  0  0  0
    6.3440    0.3080   -0.5540 H   0  0  0  0  0  0
    7.2910    1.6200    0.8560 C   0  0  0  0  0  0
    8.2730    1.4740    0.4160 H   0  0  0  0  0  0
    7.1100    2.4520    1.9560 C   0  0  0  0  0  0
    8.1570    3.1160    2.5260 O   0  0  0  0  0  0
    8.9670    2.9040    2.0340 H   0  0  0  0  0  0
    5.8490    2.6320    2.5100 C   0  0  0  0  0  0
    5.7190    3.2850    3.3680 H   0  0  0  0  0  0
    4.7490    1.9710    1.9600 C   0  0  0  0  0  0
    3.7670    2.1220    2.4060 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  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 12  2  0  0  0
 10 11  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 22 24  2  0  0  0
 22 33  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
112

> <s_m_entry_name>
CamMedNP_druglike.112

> <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>
-2

> <r_qp_mol_MW>
   274.273

> <r_qp_dipole>
     6.217

> <r_qp_SASA>
   496.218

> <r_qp_FOSA>
    67.476

> <r_qp_FISA>
   190.779

> <r_qp_PISA>
   237.963

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   848.250

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0455640

> <r_qp_ACxDN^.5/SA>
   0.0189430

> <r_qp_glob>
   0.8733240

> <r_qp_QPpolrz>
    27.497

> <r_qp_QPlogPC16>
    10.056

> <r_qp_QPlogPoct>
    18.159

> <r_qp_QPlogPw>
    13.435

> <r_qp_QPlogPo/w>
     1.139

> <r_qp_QPlogS>
    -2.796

> <r_qp_CIQPlogS>
    -3.499

> <r_qp_QPlogHERG>
    -4.717

> <r_qp_QPPCaco>
   153.725

> <r_qp_QPlogBB>
    -1.345

> <r_qp_QPPMDCK>
    65.361

> <r_qp_QPlogKp>
    -3.813

> <r_qp_IP(eV)>
     8.957

> <r_qp_EA(eV)>
     0.048

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.264

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    72.754

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.762

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.067508

$$$$
TNM_UY_011
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.1800    0.5200    0.7090 C   0  0  0  0  0  0
    0.0620    1.1420    1.2680 C   0  0  0  0  0  0
    0.1270    2.1840    1.5650 H   0  0  0  0  0  0
   -1.1210    0.4180    1.4230 C   0  0  0  0  0  0
   -2.2380    0.9910    1.9570 O   0  0  0  0  0  0
   -2.0410    1.9120    2.1940 H   0  0  0  0  0  0
   -1.2000   -0.9180    1.0400 C   0  0  0  0  0  0
   -2.1250   -1.4720    1.1680 H   0  0  0  0  0  0
   -0.0770   -1.5370    0.5050 C   0  0  0  0  0  0
   -0.1780   -2.8600    0.1600 O   0  0  0  0  0  0
    0.7110   -3.1480   -0.1610 H   0  0  0  0  0  0
    1.1120   -0.8200    0.3420 C   0  0  0  0  0  0
    2.3090   -1.4810   -0.1780 C   0  0  0  0  0  0
    2.0740   -1.8390   -1.1800 H   0  0  0  0  0  0
    2.5210   -2.3300    0.4720 H   0  0  0  0  0  0
    3.5720   -0.6610   -0.2760 C   0  0  1  0  0  0
    4.1490   -0.7890    0.6400 H   0  0  0  0  0  0
    4.3460   -1.1100   -1.3760 O   0  0  0  0  0  0
    5.1490   -0.5640   -1.4120 H   0  0  0  0  0  0
    3.2400    0.8320   -0.4230 C   0  0  1  0  0  0
    2.7950    1.3360   -1.7930 C   0  0  0  0  0  0
    4.1710    1.3720   -0.1990 H   0  0  0  0  0  0
    2.3060    1.2840    0.5830 O   0  0  0  0  0  0
    2.5400    0.4980   -2.8910 C   0  0  0  0  0  0
    2.6490   -0.5810   -2.8280 H   0  0  0  0  0  0
    2.1330    1.0300   -4.1200 C   0  0  0  0  0  0
    1.9430    0.3560   -4.9510 H   0  0  0  0  0  0
    1.9780    2.4050   -4.2600 C   0  0  0  0  0  0
    1.5820    2.9620   -5.4390 O   0  0  0  0  0  0
    1.4300    2.2540   -6.0870 H   0  0  0  0  0  0
    2.2260    3.2560   -3.1920 C   0  0  0  0  0  0
    2.1030    4.3280   -3.3100 H   0  0  0  0  0  0
    2.6320    2.7250   -1.9670 C   0  0  0  0  0  0
    2.8180    3.4040   -1.1360 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  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 12  2  0  0  0
 10 11  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 21 24  2  0  0  0
 21 33  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
113

> <s_m_entry_name>
CamMedNP_druglike.113

> <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>
-2

> <r_qp_mol_MW>
   274.273

> <r_qp_dipole>
     3.955

> <r_qp_SASA>
   480.618

> <r_qp_FOSA>
    67.862

> <r_qp_FISA>
   192.353

> <r_qp_PISA>
   220.403

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   822.638

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0190180

> <r_qp_ACxDN^.5/SA>
   0.0195580

> <r_qp_glob>
   0.8834270

> <r_qp_QPpolrz>
    26.304

> <r_qp_QPlogPC16>
     9.750

> <r_qp_QPlogPoct>
    17.379

> <r_qp_QPlogPw>
    13.289

> <r_qp_QPlogPo/w>
     0.968

> <r_qp_QPlogS>
    -2.561

> <r_qp_CIQPlogS>
    -3.499

> <r_qp_QPlogHERG>
    -4.469

> <r_qp_QPPCaco>
   148.530

> <r_qp_QPlogBB>
    -1.321

> <r_qp_QPPMDCK>
    62.977

> <r_qp_QPlogKp>
    -3.904

> <r_qp_IP(eV)>
     9.008

> <r_qp_EA(eV)>
    -0.136

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.312

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    71.484

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.685

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.093895

$$$$
PTA_UDS_113
                    3D
 Structure written by MMmdl.
 28 29  0  0  1  0            999 V2000
    0.9520    0.7980   -0.0680 C   0  0  0  0  0  0
    0.4020    1.0730   -1.3320 C   0  0  0  0  0  0
    0.4400    2.3300   -1.8840 O   0  0  0  0  0  0
    0.7630    2.9400   -1.1730 H   0  0  0  0  0  0
   -0.2210    0.0760   -2.0770 C   0  0  0  0  0  0
   -0.6290    0.3060   -3.0570 H   0  0  0  0  0  0
   -0.3270   -1.2100   -1.5520 C   0  0  0  0  0  0
   -0.8170   -1.9910   -2.1280 H   0  0  0  0  0  0
    0.1750   -1.4900   -0.2800 C   0  0  0  0  0  0
    0.0570   -2.4950    0.1170 H   0  0  0  0  0  0
    0.8040   -0.4860    0.4640 C   0  0  0  0  0  0
    1.2330   -0.7680    1.7310 O   0  0  0  0  0  0
    1.0550   -1.7010    1.9340 H   0  0  0  0  0  0
    1.6280    1.9120    0.6350 C   0  0  0  0  0  0
    2.6760    1.7170    1.6440 C   0  0  0  0  0  0
    1.3180    3.0610    0.3160 O   0  0  0  0  0  0
    2.5220    2.3520    2.8790 C   0  0  0  0  0  0
    1.6420    2.9540    3.0880 H   0  0  0  0  0  0
    3.5070    2.2010    3.8480 C   0  0  0  0  0  0
    3.3180    2.8250    5.0460 O   0  0  0  0  0  0
    4.0800    2.6410    5.6190 H   0  0  0  0  0  0
    4.6480    1.4390    3.5980 C   0  0  0  0  0  0
    5.4200    1.3200    4.3520 H   0  0  0  0  0  0
    4.8120    0.8260    2.3520 C   0  0  0  0  0  0
    5.7120    0.2490    2.1640 H   0  0  0  0  0  0
    3.8280    0.9730    1.3730 C   0  0  0  0  0  0
    4.0020    0.4120    0.1390 O   0  0  0  0  0  0
    4.8500   -0.0620    0.1180 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 14  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
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 17  2  0  0  0
 15 26  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  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>
114

> <s_m_entry_name>
CamMedNP_druglike.114

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   246.219

> <r_qp_dipole>
     7.979

> <r_qp_SASA>
   446.025

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   193.617

> <r_qp_PISA>
   252.408

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   744.223

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0855400

> <r_qp_ACxDN^.5/SA>
   0.0044840

> <r_qp_glob>
   0.8904460

> <r_qp_QPpolrz>
    22.188

> <r_qp_QPlogPC16>
     8.565

> <r_qp_QPlogPoct>
    11.024

> <r_qp_QPlogPw>
     5.937

> <r_qp_QPlogPo/w>
     2.031

> <r_qp_QPlogS>
    -2.692

> <r_qp_CIQPlogS>
    -4.087

> <r_qp_QPlogHERG>
    -4.508

> <r_qp_QPPCaco>
   144.486

> <r_qp_QPlogBB>
    -1.426

> <r_qp_QPPMDCK>
    61.126

> <r_qp_QPlogKp>
    -3.623

> <r_qp_IP(eV)>
     9.009

> <r_qp_EA(eV)>
     0.578

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.002

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.494

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.825

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.119307

$$$$
PTA_UDS_189_1
                    3D
 Structure written by MMmdl.
 28 29  0  0  1  0            999 V2000
    0.9620    0.7780   -0.1060 C   0  0  0  0  0  0
    0.3920    1.0970   -1.3500 C   0  0  0  0  0  0
    0.3810    2.3810   -1.8380 O   0  0  0  0  0  0
    0.6900    2.9650   -1.1000 H   0  0  0  0  0  0
   -0.2040    0.1180   -2.1400 C   0  0  0  0  0  0
   -0.6290    0.3820   -3.1040 H   0  0  0  0  0  0
   -0.2610   -1.1960   -1.6800 C   0  0  0  0  0  0
   -0.7280   -1.9640   -2.2900 H   0  0  0  0  0  0
    0.2630   -1.5220   -0.4270 C   0  0  0  0  0  0
    0.1830   -2.5490   -0.0800 H   0  0  0  0  0  0
    0.8640   -0.5350    0.3620 C   0  0  0  0  0  0
    1.3140   -0.8650    1.6100 O   0  0  0  0  0  0
    1.1710   -1.8130    1.7660 H   0  0  0  0  0  0
    1.6060    1.8790    0.6480 C   0  0  0  0  0  0
    2.6670    1.6710    1.6400 C   0  0  0  0  0  0
    1.2540    3.0310    0.3880 O   0  0  0  0  0  0
    2.4990    2.2370    2.9060 C   0  0  0  0  0  0
    1.6000    2.7960    3.1500 H   0  0  0  0  0  0
    3.4960    2.0730    3.8610 C   0  0  0  0  0  0
    3.2930    2.6290    5.0900 O   0  0  0  0  0  0
    4.0660    2.4450    5.6480 H   0  0  0  0  0  0
    4.6610    1.3660    3.5670 C   0  0  0  0  0  0
    5.4420    1.2360    4.3100 H   0  0  0  0  0  0
    4.8380    0.8230    2.2910 C   0  0  0  0  0  0
    5.7570    0.2880    2.0700 H   0  0  0  0  0  0
    3.8430    0.9830    1.3260 C   0  0  0  0  0  0
    4.0280    0.4910    0.0640 O   0  0  0  0  0  0
    4.8920    0.0500    0.0140 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 14  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
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 17  2  0  0  0
 15 26  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  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>
115

> <s_m_entry_name>
CamMedNP_druglike.115

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   246.219

> <r_qp_dipole>
     7.980

> <r_qp_SASA>
   445.828

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   193.607

> <r_qp_PISA>
   252.221

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   744.064

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0855750

> <r_qp_ACxDN^.5/SA>
   0.0044860

> <r_qp_glob>
   0.8907130

> <r_qp_QPpolrz>
    22.180

> <r_qp_QPlogPC16>
     8.564

> <r_qp_QPlogPoct>
    11.022

> <r_qp_QPlogPw>
     5.936

> <r_qp_QPlogPo/w>
     2.030

> <r_qp_QPlogS>
    -2.688

> <r_qp_CIQPlogS>
    -4.087

> <r_qp_QPlogHERG>
    -4.503

> <r_qp_QPPCaco>
   144.518

> <r_qp_QPlogBB>
    -1.425

> <r_qp_QPPMDCK>
    61.140

> <r_qp_QPlogKp>
    -3.623

> <r_qp_IP(eV)>
     9.012

> <r_qp_EA(eV)>
     0.578

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.002

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.489

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.826

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.120153

$$$$
PTA_UDS_239
                    3D
 Structure written by MMmdl.
 28 29  0  0  1  0            999 V2000
    0.9280    0.7760   -0.0900 C   0  0  0  0  0  0
    0.3690    1.0920   -1.3400 C   0  0  0  0  0  0
    0.4040    2.3660   -1.8510 O   0  0  0  0  0  0
    0.7350    2.9520   -1.1240 H   0  0  0  0  0  0
   -0.2630    0.1210   -2.1110 C   0  0  0  0  0  0
   -0.6800    0.3830   -3.0790 H   0  0  0  0  0  0
   -0.3680   -1.1810   -1.6270 C   0  0  0  0  0  0
   -0.8640   -1.9420   -2.2230 H   0  0  0  0  0  0
    0.1450   -1.5030   -0.3680 C   0  0  0  0  0  0
    0.0280   -2.5200   -0.0030 H   0  0  0  0  0  0
    0.7830   -0.5240    0.4020 C   0  0  0  0  0  0
    1.2220   -0.8480    1.6550 O   0  0  0  0  0  0
    1.0460   -1.7880    1.8280 H   0  0  0  0  0  0
    1.6130    1.8650    0.6420 C   0  0  0  0  0  0
    2.6670    1.6370    1.6380 C   0  0  0  0  0  0
    1.3030    3.0250    0.3620 O   0  0  0  0  0  0
    2.5210    2.2310    2.8940 C   0  0  0  0  0  0
    1.6430    2.8270    3.1280 H   0  0  0  0  0  0
    3.5120    2.0480    3.8510 C   0  0  0  0  0  0
    3.3300    2.6330    5.0700 O   0  0  0  0  0  0
    4.0960    2.4300    5.6320 H   0  0  0  0  0  0
    4.6500    1.2940    3.5700 C   0  0  0  0  0  0
    5.4260    1.1490    4.3150 H   0  0  0  0  0  0
    4.8050    0.7220    2.3040 C   0  0  0  0  0  0
    5.7040    0.1500    2.0920 H   0  0  0  0  0  0
    3.8160    0.9010    1.3360 C   0  0  0  0  0  0
    3.9820    0.3800    0.0830 O   0  0  0  0  0  0
    4.8290   -0.0930    0.0410 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 14  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
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 17  2  0  0  0
 15 26  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  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>
116

> <s_m_entry_name>
CamMedNP_druglike.116

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   246.219

> <r_qp_dipole>
     7.986

> <r_qp_SASA>
   445.726

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   193.594

> <r_qp_PISA>
   252.132

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   743.918

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0857400

> <r_qp_ACxDN^.5/SA>
   0.0044870

> <r_qp_glob>
   0.8908010

> <r_qp_QPpolrz>
    22.173

> <r_qp_QPlogPC16>
     8.562

> <r_qp_QPlogPoct>
    11.021

> <r_qp_QPlogPw>
     5.935

> <r_qp_QPlogPo/w>
     2.029

> <r_qp_QPlogS>
    -2.687

> <r_qp_CIQPlogS>
    -4.087

> <r_qp_QPlogHERG>
    -4.501

> <r_qp_QPPCaco>
   144.561

> <r_qp_QPlogBB>
    -1.425

> <r_qp_QPPMDCK>
    61.160

> <r_qp_QPlogKp>
    -3.623

> <r_qp_IP(eV)>
     9.014

> <r_qp_EA(eV)>
     0.579

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.002

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.486

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.821

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.120645

$$$$
LBS_UY_061_1
                    3D
 Structure written by MMmdl.
 59 61  0  0  1  0            999 V2000
    1.3530    0.2310    0.1700 C   0  0  2  0  0  0
    1.4920   -0.0600    1.6860 C   0  0  0  0  0  0
    2.2580   -0.8090    1.8980 H   0  0  0  0  0  0
    0.5620   -0.4170    2.1310 H   0  0  0  0  0  0
    1.7580    0.8420    2.2470 H   0  0  0  0  0  0
    0.1790    1.2450   -0.0420 C   0  0  0  0  0  0
    0.4400    1.9820   -0.8120 H   0  0  0  0  0  0
    0.0240    1.8250    0.8780 H   0  0  0  0  0  0
   -1.1590    0.6360   -0.4560 C   0  0  0  0  0  0
   -1.2140    0.5690   -1.5500 H   0  0  0  0  0  0
   -1.9740    1.3170   -0.1770 H   0  0  0  0  0  0
   -1.3860   -0.7360    0.1550 C   0  0  1  0  0  0
   -1.3430   -0.6380    1.2440 H   0  0  0  0  0  0
   -2.7230   -1.1360   -0.1420 O   0  0  0  0  0  0
   -0.3380   -1.7740   -0.3500 C   0  0  0  0  0  0
   -0.8350   -2.4420   -1.6630 C   0  0  0  0  0  0
   -1.0370   -1.6960   -2.4390 H   0  0  0  0  0  0
   -1.7560   -3.0150   -1.5050 H   0  0  0  0  0  0
   -0.0940   -3.1420   -2.0640 H   0  0  0  0  0  0
    6.0330   -0.4330   -0.7680 H   0  0  0  0  0  0
    5.6250    1.2280   -0.1980 H   0  0  0  0  0  0
    3.8850    3.1740   -0.4360 C   0  0  0  0  0  0
   -0.2330   -2.9090    0.6960 C   0  0  0  0  0  0
   -1.2190   -3.3280    0.9260 H   0  0  0  0  0  0
    0.1990   -2.5610    1.6370 H   0  0  0  0  0  0
    0.3830   -3.7400    0.3350 H   0  0  0  0  0  0
    1.0480   -1.0740   -0.6580 C   0  0  2  0  0  0
    0.9690   -0.7200   -1.7000 H   0  0  0  0  0  0
    2.2390   -2.0540   -0.6590 C   0  0  0  0  0  0
    2.0200   -2.9260   -1.2840 H   0  0  0  0  0  0
    2.4320   -2.4300    0.3520 H   0  0  0  0  0  0
    3.5010   -1.3950   -1.1970 C   0  0  0  0  0  0
    3.8260   -0.1400   -0.4390 C   0  0  2  0  0  0
    3.3690   -1.1470   -2.2570 H   0  0  0  0  0  0
    4.3270   -2.1150   -1.1450 H   0  0  0  0  0  0
    5.2960    0.2050   -0.2920 C   0  0  0  0  0  0
    4.5390   -0.3570    0.7870 O   0  0  0  0  0  0
    2.7000    0.8960   -0.3680 C   0  0  2  0  0  0
    2.5020    1.1710   -1.4150 H   0  0  0  0  0  0
    3.0680    2.2080    0.3870 C   0  0  0  0  0  0
    3.7150    3.1300   -1.5120 H   0  0  0  0  0  0
    4.7790    4.0770    0.0270 C   0  0  0  0  0  0
    5.5660    4.9810   -0.8990 C   0  0  0  0  0  0
    5.4400    4.5800   -2.2590 O   0  0  0  0  0  0
    5.9120    5.2440   -2.7880 H   0  0  0  0  0  0
    6.6310    4.9510   -0.6480 H   0  0  0  0  0  0
    5.2070    6.0120   -0.8140 H   0  0  0  0  0  0
    5.0440    4.2840    1.5030 C   0  0  1  0  0  0
    6.3090    3.5760    2.0010 C   0  0  0  0  0  0
    6.5200    3.9690    3.3610 O   0  0  0  0  0  0
    7.2880    3.4630    3.6840 H   0  0  0  0  0  0
    6.2040    2.4880    1.9560 H   0  0  0  0  0  0
    7.1940    3.8820    1.4340 H   0  0  0  0  0  0
    4.1900    3.9680    2.1120 H   0  0  0  0  0  0
    5.1870    5.6840    1.7700 O   0  0  0  0  0  0
    5.5830    5.7130    2.6660 H   0  0  0  0  0  0
    2.1570    2.7520    0.6580 H   0  0  0  0  0  0
    3.5820    1.9640    1.3220 H   0  0  0  0  0  0
   -2.9040   -1.9540    0.3510 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  1 38  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 14  1  0  0  0
 12 15  1  0  0  0
 14 59  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 20 36  1  0  0  0
 21 36  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  2  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
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 33 36  1  0  0  0
 33 37  1  0  0  0
 33 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 57  1  0  0  0
 40 58  1  0  0  0
 42 43  1  0  0  0
 42 48  1  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 48 49  1  0  0  0
 48 54  1  0  0  0
 48 55  1  0  0  0
 49 50  1  0  0  0
 49 52  1  0  0  0
 49 53  1  0  0  0
 50 51  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
117

> <s_m_entry_name>
CamMedNP_druglike.117

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   354.486

> <r_qp_dipole>
     4.071

> <r_qp_SASA>
   589.289

> <r_qp_FOSA>
   410.114

> <r_qp_FISA>
   172.617

> <r_qp_PISA>
     6.558

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1121.140

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     8.800

> <r_qp_dip^2/V>
   0.0147840

> <r_qp_ACxDN^.5/SA>
   0.0298670

> <r_qp_glob>
   0.8856790

> <r_qp_QPpolrz>
    32.998

> <r_qp_QPlogPC16>
    10.909

> <r_qp_QPlogPoct>
    21.370

> <r_qp_QPlogPw>
    14.897

> <r_qp_QPlogPo/w>
     1.262

> <r_qp_QPlogS>
    -2.690

> <r_qp_CIQPlogS>
    -2.740

> <r_qp_QPlogHERG>
    -3.413

> <r_qp_QPPCaco>
   228.546

> <r_qp_QPlogBB>
    -1.446

> <r_qp_QPPMDCK>
   100.340

> <r_qp_QPlogKp>
    -3.814

> <r_qp_IP(eV)>
     9.554

> <r_qp_EA(eV)>
    -0.769

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.307

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.556

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.096

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
3

> <i_qp_#in56>
9

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.111059

$$$$
ZTF_UY_029
                    3D
 Structure written by MMmdl.
 36 36  0  0  1  0            999 V2000
    1.1530    0.7560   -0.8780 C   0  0  0  0  0  0
    2.0560    1.3500   -0.9930 H   0  0  0  0  0  0
   -0.0840    1.3740   -1.0960 C   0  0  0  0  0  0
   -0.1070    2.4280   -1.3560 H   0  0  0  0  0  0
   -1.2570    0.6300   -0.9860 C   0  0  0  0  0  0
   -2.4710    1.2230   -1.1980 O   0  0  0  0  0  0
   -2.3270    2.1590   -1.4060 H   0  0  0  0  0  0
   -1.1970   -0.7250   -0.6650 C   0  0  0  0  0  0
   -2.3580   -1.4430   -0.5680 O   0  0  0  0  0  0
   -2.1490   -2.3640   -0.3480 H   0  0  0  0  0  0
    0.0370   -1.3440   -0.4470 C   0  0  0  0  0  0
    0.0800   -2.4020   -0.2000 H   0  0  0  0  0  0
    1.2260   -0.6030   -0.5390 C   0  0  0  0  0  0
    2.5070   -1.2930   -0.3390 C   0  0  0  0  0  0
    2.5480   -2.3240   -0.6850 H   0  0  0  0  0  0
    3.5760   -0.7410    0.2470 C   0  0  0  0  0  0
    3.5660    0.2720    0.6280 H   0  0  0  0  0  0
    4.8180   -1.5350    0.3960 C   0  0  0  0  0  0
    5.8300   -0.8370    1.0210 N   0  0  0  0  0  0
    7.1340   -1.4260    1.2580 C   0  0  0  0  0  0
    7.1490   -2.2500    2.5440 C   0  0  0  0  0  0
    8.5330   -2.8440    2.8070 C   0  0  0  0  0  0
    8.5420   -3.6800    4.0850 C   0  0  0  0  0  0
    9.8680   -4.2410    4.3120 N   0  0  0  0  0  0
    9.8680   -4.7660    5.1860 H   0  0  0  0  0  0
   10.5450   -3.4880    4.4310 H   0  0  0  0  0  0
    7.8180   -4.4990    4.0050 H   0  0  0  0  0  0
    8.2550   -3.0640    4.9440 H   0  0  0  0  0  0
    9.2690   -2.0340    2.8860 H   0  0  0  0  0  0
    8.8310   -3.4680    1.9540 H   0  0  0  0  0  0
    6.4070   -3.0550    2.4780 H   0  0  0  0  0  0
    6.8500   -1.6170    3.3890 H   0  0  0  0  0  0
    7.8520   -0.6020    1.3210 H   0  0  0  0  0  0
    7.4030   -2.0500    0.3990 H   0  0  0  0  0  0
    5.6780    0.1150    1.3320 H   0  0  0  0  0  0
    4.9140   -2.6900   -0.0010 O   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  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 11  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  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 36  2  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 20 34  1  0  0  0
 21 22  1  0  0  0
 21 31  1  0  0  0
 21 32  1  0  0  0
 22 23  1  0  0  0
 22 29  1  0  0  0
 22 30  1  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
M  END
> <s_m_entry_id>
118

> <s_m_entry_name>
CamMedNP_druglike.118

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   250.297

> <r_qp_dipole>
     6.217

> <r_qp_SASA>
   548.759

> <r_qp_FOSA>
   184.782

> <r_qp_FISA>
   218.388

> <r_qp_PISA>
   145.588

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   899.552

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0429730

> <r_qp_ACxDN^.5/SA>
   0.0203740

> <r_qp_glob>
   0.8212360

> <r_qp_QPpolrz>
    24.815

> <r_qp_QPlogPC16>
    10.116

> <r_qp_QPlogPoct>
    18.436

> <r_qp_QPlogPw>
    13.558

> <r_qp_QPlogPo/w>
     0.265

> <r_qp_QPlogS>
    -1.179

> <r_qp_CIQPlogS>
    -1.446

> <r_qp_QPlogHERG>
    -5.845

> <r_qp_QPPCaco>
    20.981

> <r_qp_QPlogBB>
    -1.799

> <r_qp_QPPMDCK>
     8.401

> <r_qp_QPlogKp>
    -6.134

> <r_qp_IP(eV)>
     8.888

> <r_qp_EA(eV)>
     0.503

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.573

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    52.156

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.231

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.012167

$$$$
OTH_UY_001_1
                    3D
 Structure written by MMmdl.
 27 27  0  0  1  0            999 V2000
    1.1660    0.6350    0.0180 C   0  0  0  0  0  0
    2.5420    1.2870    0.0740 C   0  0  0  0  0  0
    3.7960    0.3950   -0.0120 C   0  0  2  0  0  0
    5.0630    1.2250    0.1750 C   0  0  0  0  0  0
    5.9520    0.5900    0.1020 H   0  0  0  0  0  0
    5.0730    1.7220    1.1500 H   0  0  0  0  0  0
    5.1540    1.9850   -0.6090 H   0  0  0  0  0  0
    3.8520   -0.2250   -1.2960 O   0  0  0  0  0  0
    4.6700   -0.7500   -1.3370 H   0  0  0  0  0  0
    3.7730   -0.3890    0.7520 H   0  0  0  0  0  0
    2.6010    1.8350    1.0220 H   0  0  0  0  0  0
    2.5960    1.9990   -0.7600 H   0  0  0  0  0  0
   -0.0210    1.4000   -0.0930 C   0  0  0  0  0  0
   -1.2730    0.7470   -0.1970 C   0  0  0  0  0  0
   -2.4500    1.4480   -0.3550 O   0  0  0  0  0  0
   -2.2310    2.3960   -0.5120 H   0  0  0  0  0  0
   -1.3570   -0.6440   -0.1450 C   0  0  0  0  0  0
   -2.5780   -1.2530   -0.2350 O   0  0  0  0  0  0
   -2.4600   -2.2150   -0.1940 H   0  0  0  0  0  0
   -0.2040   -1.4030   -0.0080 C   0  0  0  0  0  0
   -0.2440   -2.4880    0.0310 H   0  0  0  0  0  0
    1.0390   -0.7690    0.0680 C   0  0  0  0  0  0
    1.9140   -1.4090    0.1500 H   0  0  0  0  0  0
   -0.0720    2.8700   -0.1270 C   0  0  0  0  0  0
   -1.0550    3.4800   -0.5320 O   0  0  0  0  0  0
    0.9800    3.5140    0.3970 O   0  0  0  0  0  0
    0.7630    4.4680    0.3380 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 13  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 10  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
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 17  2  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 20  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
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
M  END
> <s_m_entry_id>
119

> <s_m_entry_name>
CamMedNP_druglike.119

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   212.202

> <r_qp_dipole>
     6.856

> <r_qp_SASA>
   415.715

> <r_qp_FOSA>
   120.369

> <r_qp_FISA>
   211.244

> <r_qp_PISA>
    84.102

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   678.153

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0693140

> <r_qp_ACxDN^.5/SA>
   0.0174990

> <r_qp_glob>
   0.8979550

> <r_qp_QPpolrz>
    17.936

> <r_qp_QPlogPC16>
     7.338

> <r_qp_QPlogPoct>
    13.231

> <r_qp_QPlogPw>
     9.936

> <r_qp_QPlogPo/w>
     0.703

> <r_qp_QPlogS>
    -1.463

> <r_qp_CIQPlogS>
    -2.214

> <r_qp_QPlogHERG>
    -1.777

> <r_qp_QPPCaco>
    24.904

> <r_qp_QPlogBB>
    -1.545

> <r_qp_QPPMDCK>
    11.624

> <r_qp_QPlogKp>
    -4.540

> <r_qp_IP(eV)>
     8.733

> <r_qp_EA(eV)>
     0.594

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.748

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    56.050

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.779

> <i_qp_#NandO>
5

> <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>
15

> <r_qp_Jm>
0.210317

$$$$
BNG_UY_135
                    3D
 Structure written by MMmdl.
 18 18  0  0  1  0            999 V2000
    1.0890    0.8470   -0.3230 C   0  0  0  0  0  0
   -0.1410    1.4240   -0.6820 C   0  0  0  0  0  0
   -0.1980    2.4920   -0.8770 H   0  0  0  0  0  0
   -1.2800    0.6250   -0.7860 C   0  0  0  0  0  0
   -2.4830    1.1710   -1.1340 O   0  0  0  0  0  0
   -2.3760    2.1250   -1.2740 H   0  0  0  0  0  0
   -1.1920   -0.7390   -0.5330 C   0  0  0  0  0  0
   -2.2880   -1.5530   -0.6260 O   0  0  0  0  0  0
   -1.9490   -2.4430   -0.4020 H   0  0  0  0  0  0
    0.0300   -1.3090   -0.1780 C   0  0  0  0  0  0
    0.0430   -2.6580    0.0560 O   0  0  0  0  0  0
    0.9480   -2.9240    0.2930 H   0  0  0  0  0  0
    1.1760   -0.5290   -0.0690 C   0  0  0  0  0  0
    2.1250   -0.9790    0.2090 H   0  0  0  0  0  0
    2.2580    1.7250   -0.2260 C   0  0  0  0  0  0
    2.2570    2.9270   -0.4340 O   0  0  0  0  0  0
    3.3800    1.0670    0.1250 O   0  0  0  0  0  0
    4.0790    1.7540    0.1550 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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 10  1  0  0  0
  8  9  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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
M  END
> <s_m_entry_id>
120

> <s_m_entry_name>
CamMedNP_druglike.120

> <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>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   170.121

> <r_qp_dipole>
     3.842

> <r_qp_SASA>
   340.598

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   251.689

> <r_qp_PISA>
    88.909

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   523.447

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0281950

> <r_qp_ACxDN^.5/SA>
   0.0249560

> <r_qp_glob>
   0.9222270

> <r_qp_QPpolrz>
    13.075

> <r_qp_QPlogPC16>
     6.463

> <r_qp_QPlogPoct>
    12.761

> <r_qp_QPlogPw>
    12.018

> <r_qp_QPlogPo/w>
    -0.574

> <r_qp_QPlogS>
    -0.683

> <r_qp_CIQPlogS>
    -1.476

> <r_qp_QPlogHERG>
    -1.407

> <r_qp_QPPCaco>
    10.298

> <r_qp_QPlogBB>
    -1.651

> <r_qp_QPPMDCK>
     4.475

> <r_qp_QPlogKp>
    -5.461

> <r_qp_IP(eV)>
     9.208

> <r_qp_EA(eV)>
     0.612

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.987

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    41.708

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   114.147

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
0.122077

$$$$
OTH_UY_038
                    3D
 Structure written by MMmdl.
 18 18  0  0  1  0            999 V2000
    1.2300    0.7100    0.0000 C   0  0  0  0  0  0
    0.0000    1.4200    0.0000 C   0  0  0  0  0  0
    0.0000    2.5000    0.0000 H   0  0  0  0  0  0
   -1.2300    0.7100    0.0000 C   0  0  0  0  0  0
   -2.4210    1.3980    0.0000 O   0  0  0  0  0  0
   -2.3370    2.3670    0.0000 H   0  0  0  0  0  0
   -1.2300   -0.7100    0.0000 C   0  0  0  0  0  0
   -2.4210   -1.3980    0.0000 O   0  0  0  0  0  0
   -2.3370   -2.3670    0.0000 H   0  0  0  0  0  0
    0.0000   -1.4200    0.0000 C   0  0  0  0  0  0
    0.0000   -2.7960    0.0000 O   0  0  0  0  0  0
    0.8820   -3.2070    0.0000 H   0  0  0  0  0  0
    1.2300   -0.7100    0.0000 C   0  0  0  0  0  0
    2.1650   -1.2500    0.0000 H   0  0  0  0  0  0
    2.4080    1.3900    0.0000 C   0  0  0  0  0  0
    3.0760    1.6780   -0.9750 O   0  0  0  0  0  0
    2.7740    1.7280    1.2480 O   0  0  0  0  0  0
    3.6220    2.2070    1.1490 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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 10  1  0  0  0
  8  9  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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
M  END
> <s_m_entry_id>
121

> <s_m_entry_name>
CamMedNP_druglike.121

> <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>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   170.121

> <r_qp_dipole>
     2.450

> <r_qp_SASA>
   346.057

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   253.023

> <r_qp_PISA>
    93.034

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   529.909

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0113260

> <r_qp_ACxDN^.5/SA>
   0.0245620

> <r_qp_glob>
   0.9151340

> <r_qp_QPpolrz>
    13.373

> <r_qp_QPlogPC16>
     6.498

> <r_qp_QPlogPoct>
    12.634

> <r_qp_QPlogPw>
    12.068

> <r_qp_QPlogPo/w>
    -0.554

> <r_qp_QPlogS>
    -0.747

> <r_qp_CIQPlogS>
    -1.476

> <r_qp_QPlogHERG>
    -1.541

> <r_qp_QPPCaco>
    10.002

> <r_qp_QPlogBB>
    -1.692

> <r_qp_QPPMDCK>
     4.336

> <r_qp_QPlogKp>
    -5.471

> <r_qp_IP(eV)>
     9.058

> <r_qp_EA(eV)>
     0.290

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.985

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    41.600

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   115.023

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
0.102912

$$$$
ZTF_UY_083
                    3D
 Structure written by MMmdl.
 18 18  0  0  1  0            999 V2000
    1.1660    0.7730   -0.0300 C   0  0  0  0  0  0
    0.0240    1.2870   -0.6680 C   0  0  0  0  0  0
    0.0680    2.2630   -1.1450 H   0  0  0  0  0  0
   -1.1570    0.5440   -0.6850 C   0  0  0  0  0  0
   -2.2750    1.0290   -1.3010 O   0  0  0  0  0  0
   -2.0840    1.9030   -1.6770 H   0  0  0  0  0  0
   -1.1960   -0.7030   -0.0700 C   0  0  0  0  0  0
   -2.3370   -1.4600   -0.0680 O   0  0  0  0  0  0
   -2.0890   -2.2690    0.4220 H   0  0  0  0  0  0
   -0.0620   -1.2100    0.5620 C   0  0  0  0  0  0
   -0.1740   -2.4430    1.1460 O   0  0  0  0  0  0
    0.6810   -2.6760    1.5480 H   0  0  0  0  0  0
    1.1240   -0.4830    0.5900 C   0  0  0  0  0  0
    2.0040   -0.8840    1.0840 H   0  0  0  0  0  0
    2.3830    1.5890   -0.0370 C   0  0  0  0  0  0
    2.4930    2.6880   -0.5560 O   0  0  0  0  0  0
    3.4120    1.0010    0.6030 O   0  0  0  0  0  0
    4.1550    1.6370    0.5280 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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 10  1  0  0  0
  8  9  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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
M  END
> <s_m_entry_id>
122

> <s_m_entry_name>
CamMedNP_druglike.122

> <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>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   170.121

> <r_qp_dipole>
     3.842

> <r_qp_SASA>
   340.606

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   251.688

> <r_qp_PISA>
    88.918

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   523.463

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0281980

> <r_qp_ACxDN^.5/SA>
   0.0249550

> <r_qp_glob>
   0.9222250

> <r_qp_QPpolrz>
    13.076

> <r_qp_QPlogPC16>
     6.463

> <r_qp_QPlogPoct>
    12.761

> <r_qp_QPlogPw>
    12.018

> <r_qp_QPlogPo/w>
    -0.574

> <r_qp_QPlogS>
    -0.683

> <r_qp_CIQPlogS>
    -1.476

> <r_qp_QPlogHERG>
    -1.407

> <r_qp_QPPCaco>
    10.298

> <r_qp_QPlogBB>
    -1.651

> <r_qp_QPPMDCK>
     4.475

> <r_qp_QPlogKp>
    -5.461

> <r_qp_IP(eV)>
     9.210

> <r_qp_EA(eV)>
     0.612

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.987

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    41.709

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   114.149

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
12

> <r_qp_Jm>
0.122064

$$$$
OTH_UY_002_1
                    3D
 Structure written by MMmdl.
 27 27  0  0  1  0            999 V2000
    1.1780    0.6690   -0.0480 C   0  0  0  0  0  0
    2.5470    1.3320   -0.0640 C   0  0  1  0  0  0
    3.8090    0.4340    0.0050 C   0  0  2  0  0  0
    5.0680    1.2560    0.2760 C   0  0  0  0  0  0
    5.9490    0.6060    0.3020 H   0  0  0  0  0  0
    4.9990    1.7820    1.2330 H   0  0  0  0  0  0
    5.2440    1.9890   -0.5180 H   0  0  0  0  0  0
    3.9720   -0.1990   -1.2730 O   0  0  0  0  0  0
    4.7610   -0.7680   -1.2180 H   0  0  0  0  0  0
    3.7120   -0.3340    0.7800 H   0  0  0  0  0  0
    2.6080    2.0180    0.7850 H   0  0  0  0  0  0
    2.6250    2.0790   -1.2860 O   0  0  0  0  0  0
    3.0540    1.4580   -1.9140 H   0  0  0  0  0  0
   -0.0180    1.4240   -0.0580 C   0  0  0  0  0  0
   -1.2660    0.7740   -0.1680 C   0  0  0  0  0  0
   -2.4540    1.4590   -0.2640 O   0  0  0  0  0  0
   -2.2460    2.4070   -0.4400 H   0  0  0  0  0  0
   -1.3560   -0.6120   -0.1990 C   0  0  0  0  0  0
   -2.3250   -1.0960   -0.2720 H   0  0  0  0  0  0
   -0.1930   -1.3680   -0.1550 C   0  0  0  0  0  0
   -0.2490   -2.4530   -0.1930 H   0  0  0  0  0  0
    1.0540   -0.7360   -0.0940 C   0  0  0  0  0  0
    1.9310   -1.3790   -0.1100 H   0  0  0  0  0  0
   -0.0800    2.8870    0.0110 C   0  0  0  0  0  0
   -1.0000    3.5270   -0.4850 O   0  0  0  0  0  0
    0.8410    3.4600    0.8000 O   0  0  0  0  0  0
    0.6500    4.4200    0.7760 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 14  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 10  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
 12 13  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 15 18  2  0  0  0
 16 17  1  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
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
M  END
> <s_m_entry_id>
123

> <s_m_entry_name>
CamMedNP_druglike.123

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   212.202

> <r_qp_dipole>
     6.719

> <r_qp_SASA>
   411.167

> <r_qp_FOSA>
   104.781

> <r_qp_FISA>
   187.645

> <r_qp_PISA>
   118.741

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   672.346

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.150

> <r_qp_dip^2/V>
   0.0671480

> <r_qp_ACxDN^.5/SA>
   0.0216940

> <r_qp_glob>
   0.9026960

> <r_qp_QPpolrz>
    18.035

> <r_qp_QPlogPC16>
     7.395

> <r_qp_QPlogPoct>
    13.697

> <r_qp_QPlogPw>
    10.936

> <r_qp_QPlogPo/w>
     0.592

> <r_qp_QPlogS>
    -1.299

> <r_qp_CIQPlogS>
    -1.964

> <r_qp_QPlogHERG>
    -1.865

> <r_qp_QPPCaco>
    41.693

> <r_qp_QPlogBB>
    -1.333

> <r_qp_QPPMDCK>
    20.288

> <r_qp_QPlogKp>
    -3.983

> <r_qp_IP(eV)>
     9.229

> <r_qp_EA(eV)>
     0.476

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.837

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    59.409

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.100

> <i_qp_#NandO>
5

> <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>
15

> <r_qp_Jm>
1.106737

$$$$
LBS_UY_097
                    3D
 Structure written by MMmdl.
 87 91  0  0  1  0            999 V2000
    0.9910    0.5900   -0.7820 C   0  0  1  0  0  0
    0.8930    0.0000   -2.2180 C   0  0  0  0  0  0
    1.8340    0.0370   -2.7710 H   0  0  0  0  0  0
    0.2000    0.5760   -2.8400 H   0  0  0  0  0  0
    0.5870   -1.0460   -2.2310 H   0  0  0  0  0  0
   -0.3950    1.3400   -0.4420 C   0  0  1  0  0  0
   -0.6290    1.9940   -1.2950 H   0  0  0  0  0  0
   -1.6460    0.3870   -0.2280 C   0  0  1  0  0  0
   -2.0290   -0.3830   -1.5270 C   0  0  0  0  0  0
   -2.0480    0.2810   -2.3980 H   0  0  0  0  0  0
   -3.0150   -0.8510   -1.4480 H   0  0  0  0  0  0
   -1.3660   -1.2140   -1.7610 H   0  0  0  0  0  0
   -1.2300   -0.6830    0.8300 C   0  0  0  0  0  0
   -2.0120   -1.4440    0.9300 H   0  0  0  0  0  0
   -1.1320   -0.2110    1.8160 H   0  0  0  0  0  0
    0.0790   -1.4350    0.5210 C   0  0  0  0  0  0
   -0.0440   -2.0870   -0.3480 H   0  0  0  0  0  0
    0.2560   -2.1100    1.3650 H   0  0  0  0  0  0
    1.2750   -0.4830    0.3360 C   0  0  1  0  0  0
    1.2980    0.0770    1.2760 H   0  0  0  0  0  0
    2.6960   -1.1840    0.3050 C   0  0  2  0  0  0
    2.8750   -2.1390   -0.9030 C   0  0  0  0  0  0
    2.0830   -2.8950   -0.9360 H   0  0  0  0  0  0
    3.8290   -2.6760   -0.8280 H   0  0  0  0  0  0
    2.8880   -1.6390   -1.8690 H   0  0  0  0  0  0
    2.8950   -2.1150    1.5490 C   0  0  0  0  0  0
    2.4430   -1.5260    2.7590 O   0  0  0  0  0  0
    2.6660   -2.1400    3.4800 H   0  0  0  0  0  0
    3.9540   -2.3760    1.6640 H   0  0  0  0  0  0
    2.3440   -3.0540    1.4250 H   0  0  0  0  0  0
    3.8250   -0.0590    0.2560 C   0  0  2  0  0  0
    4.7850   -0.5550    0.0460 H   0  0  0  0  0  0
    4.0370    0.6570    1.6250 C   0  0  0  0  0  0
    5.0660    1.7820    1.6680 C   0  0  0  0  0  0
    5.3130    2.1170    3.0330 O   0  0  0  0  0  0
    5.9370    2.8630    3.0280 H   0  0  0  0  0  0
    4.6910    2.6880    1.1840 H   0  0  0  0  0  0
    6.0130    1.4740    1.2150 H   0  0  0  0  0  0
    4.3690   -0.0840    2.3610 H   0  0  0  0  0  0
    3.0920    1.0520    2.0130 H   0  0  0  0  0  0
    3.5590    0.9060   -0.9260 C   0  0  2  0  0  0
    3.6350    0.3460   -1.8590 H   0  0  0  0  0  0
    4.5810    1.8920   -1.0320 O   0  0  0  0  0  0
    4.3940    2.4250   -1.8250 H   0  0  0  0  0  0
    2.1900    1.5910   -0.8130 C   0  0  0  0  0  0
    2.0620    2.3020   -1.6400 H   0  0  0  0  0  0
    2.2240    2.2120    0.0870 H   0  0  0  0  0  0
   -0.2010    2.2850    0.7780 C   0  0  0  0  0  0
    0.3810    3.1520    0.4430 H   0  0  0  0  0  0
    0.3710    1.8180    1.5830 H   0  0  0  0  0  0
   -1.4260    2.8420    1.4030 C   0  0  0  0  0  0
   -1.2440    3.6990    2.0460 H   0  0  0  0  0  0
   -2.6740    2.4220    1.1640 C   0  0  0  0  0  0
   -2.9750    1.2360    0.2320 C   0  0  2  0  0  0
   -3.9700    0.2650    0.9390 C   0  0  0  0  0  0
   -4.1320   -0.6490    0.3610 H   0  0  0  0  0  0
   -4.9660    0.6910    1.0850 H   0  0  0  0  0  0
   -3.6080   -0.0220    1.9330 H   0  0  0  0  0  0
   -3.7040    1.8880   -0.9950 C   0  0  0  0  0  0
   -4.0970    1.1180   -1.6680 H   0  0  0  0  0  0
   -2.9820    2.4760   -1.5760 H   0  0  0  0  0  0
   -4.8920    2.8060   -0.6450 C   0  0  0  0  0  0
   -5.7390    2.2060   -0.2920 H   0  0  0  0  0  0
   -5.2330    3.3000   -1.5640 H   0  0  0  0  0  0
   -4.5260    3.8660    0.4020 C   0  0  2  0  0  0
   -3.7700    4.5140   -0.0680 H   0  0  0  0  0  0
   -3.8930    3.2090    1.6490 C   0  0  2  0  0  0
   -4.5870    2.4920    2.1000 H   0  0  0  0  0  0
   -5.7190    4.7770    0.7450 C   0  0  0  0  0  0
   -6.5680    4.5900    0.0750 H   0  0  0  0  0  0
   -5.4420    5.8220    0.5470 H   0  0  0  0  0  0
   -6.1760    4.6520    2.1980 C   0  0  2  0  0  0
   -6.5780    3.6400    2.3340 H   0  0  0  0  0  0
   -7.2700    5.5450    2.3960 O   0  0  0  0  0  0
   -7.6260    5.3870    3.2860 H   0  0  0  0  0  0
   -5.0240    4.9100    3.2150 C   0  0  0  0  0  0
   -5.4010    4.2550    4.5630 C   0  0  0  0  0  0
   -4.6240    4.4260    5.3180 H   0  0  0  0  0  0
   -5.5250    3.1720    4.4550 H   0  0  0  0  0  0
   -6.3380    4.6610    4.9600 H   0  0  0  0  0  0
   -4.8160    6.4160    3.4750 C   0  0  0  0  0  0
   -4.5990    6.9540    2.5460 H   0  0  0  0  0  0
   -3.9740    6.5840    4.1580 H   0  0  0  0  0  0
   -5.6990    6.8770    3.9300 H   0  0  0  0  0  0
   -3.6780    4.3020    2.7140 C   0  0  0  0  0  0
   -3.0570    5.0980    2.2820 H   0  0  0  0  0  0
   -3.1080    3.8980    3.5610 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  1 45  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 48  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 54  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  1  0  0  0
 13 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
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 31  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 41  1  0  0  0
 33 34  1  0  0  0
 33 39  1  0  0  0
 33 40  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 45  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
 53 67  1  0  0  0
 54 55  1  0  0  0
 54 59  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
 62 63  1  0  0  0
 62 64  1  0  0  0
 62 65  1  0  0  0
 65 66  1  0  0  0
 65 67  1  0  0  0
 65 69  1  0  0  0
 67 68  1  0  0  0
 67 85  1  0  0  0
 69 70  1  0  0  0
 69 71  1  0  0  0
 69 72  1  0  0  0
 72 73  1  0  0  0
 72 74  1  0  0  0
 72 76  1  0  0  0
 74 75  1  0  0  0
 76 77  1  0  0  0
 76 81  1  0  0  0
 76 85  1  0  0  0
 77 78  1  0  0  0
 77 79  1  0  0  0
 77 80  1  0  0  0
 81 82  1  0  0  0
 81 83  1  0  0  0
 81 84  1  0  0  0
 85 86  1  0  0  0
 85 87  1  0  0  0
M  END
> <s_m_entry_id>
124

> <s_m_entry_name>
CamMedNP_druglike.124

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   488.749

> <r_qp_dipole>
     2.969

> <r_qp_SASA>
   735.236

> <r_qp_FOSA>
   574.563

> <r_qp_FISA>
   155.917

> <r_qp_PISA>
     4.757

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1495.867

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.800

> <r_qp_dip^2/V>
   0.0058920

> <r_qp_ACxDN^.5/SA>
   0.0184980

> <r_qp_glob>
   0.8603340

> <r_qp_QPpolrz>
    47.335

> <r_qp_QPlogPC16>
    13.977

> <r_qp_QPlogPoct>
    25.153

> <r_qp_QPlogPw>
    12.932

> <r_qp_QPlogPo/w>
     4.290

> <r_qp_QPlogS>
    -5.204

> <r_qp_CIQPlogS>
    -6.254

> <r_qp_QPlogHERG>
    -3.815

> <r_qp_QPPCaco>
   329.111

> <r_qp_QPlogBB>
    -1.444

> <r_qp_QPPMDCK>
   148.818

> <r_qp_QPlogKp>
    -3.416

> <r_qp_IP(eV)>
     9.351

> <r_qp_EA(eV)>
    -1.162

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     0.780

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.877

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.001172

$$$$
UB_MBA_48
                    3D
 Structure written by MMmdl.
 44 45  0  0  1  0            999 V2000
    4.3180    0.6940   -1.2470 C   0  0  0  0  0  0
    4.7030    1.2640   -0.3930 H   0  0  0  0  0  0
    4.8740    1.0160   -2.1340 H   0  0  0  0  0  0
    2.8290    0.9570   -1.3980 C   0  0  0  0  0  0
    2.5140    0.7430   -2.4240 H   0  0  0  0  0  0
    2.6020    2.0040   -1.1720 H   0  0  0  0  0  0
    2.2120   -0.0100   -0.3900 C   0  0  2  0  0  0
    2.5790    0.4530    0.9330 O   0  0  0  0  0  0
    1.9260    0.0100    1.5200 H   0  0  0  0  0  0
    2.9880   -1.3230   -0.6260 C   0  0  2  0  0  0
    3.0540   -1.8670    0.3230 H   0  0  0  0  0  0
    4.4420   -0.8270   -1.0140 C   0  0  2  0  0  0
    4.7440   -1.2640   -1.9740 H   0  0  0  0  0  0
    5.5420   -1.1710    0.0290 C   0  0  0  0  0  0
    5.7070   -2.6810    0.2340 C   0  0  0  0  0  0
    6.5030   -2.8870    0.9580 H   0  0  0  0  0  0
    5.9720   -3.1820   -0.7030 H   0  0  0  0  0  0
    4.7970   -3.1430    0.6260 H   0  0  0  0  0  0
    5.2630   -0.7300    0.9940 H   0  0  0  0  0  0
    6.9050   -0.5900   -0.3770 C   0  0  0  0  0  0
    6.8850    0.5020   -0.4220 H   0  0  0  0  0  0
    7.2170   -0.9650   -1.3580 H   0  0  0  0  0  0
    7.6770   -0.8660    0.3500 H   0  0  0  0  0  0
    0.6800   -0.0050   -0.3880 C   0  0  2  0  0  0
    0.3560    1.0380   -0.2760 H   0  0  0  0  0  0
    0.2510   -0.6560    0.8140 O   0  0  0  0  0  0
   -0.7010   -0.8410    0.7360 H   0  0  0  0  0  0
    0.0080   -0.5660   -1.6290 C   0  0  0  0  0  0
    0.5060   -0.2090   -2.5360 H   0  0  0  0  0  0
   -1.0050   -0.1420   -1.6760 H   0  0  0  0  0  0
   -0.1640   -2.0770   -1.6900 C   0  0  0  0  0  0
   -0.5480   -2.2850   -2.6990 H   0  0  0  0  0  0
   -0.9710   -2.3660   -1.0040 H   0  0  0  0  0  0
    1.0660   -2.9620   -1.4220 C   0  0  2  0  0  0
    0.8740   -4.2580   -2.2440 C   0  0  0  0  0  0
    1.5890   -5.0380   -1.9540 H   0  0  0  0  0  0
    0.9750   -4.0700   -3.3170 H   0  0  0  0  0  0
   -0.1180   -4.6890   -2.0590 H   0  0  0  0  0  0
    1.0320   -3.3830   -0.0510 O   0  0  0  0  0  0
    1.8560   -3.8860    0.0940 H   0  0  0  0  0  0
    2.4450   -2.3020   -1.7090 C   0  0  2  0  0  0
    2.4300   -1.8320   -2.7000 H   0  0  0  0  0  0
    3.3890   -3.3920   -1.7660 O   0  0  0  0  0  0
    4.0750   -3.1640   -2.4170 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 12  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 10  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 41  1  0  0  0
 12 13  1  0  0  0
 12 14  1  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
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 28  1  0  0  0
 26 27  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
 34 39  1  0  0  0
 34 41  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
125

> <s_m_entry_name>
CamMedNP_druglike.125

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   258.357

> <r_qp_dipole>
     4.116

> <r_qp_SASA>
   471.200

> <r_qp_FOSA>
   375.384

> <r_qp_FISA>
    95.816

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   856.886

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.900

> <r_qp_dip^2/V>
   0.0197720

> <r_qp_ACxDN^.5/SA>
   0.0207980

> <r_qp_glob>
   0.9259230

> <r_qp_QPpolrz>
    24.928

> <r_qp_QPlogPC16>
     8.129

> <r_qp_QPlogPoct>
    16.266

> <r_qp_QPlogPw>
    11.087

> <r_qp_QPlogPo/w>
     1.559

> <r_qp_QPlogS>
    -2.239

> <r_qp_CIQPlogS>
    -2.045

> <r_qp_QPlogHERG>
    -2.731

> <r_qp_QPPCaco>
  1222.581

> <r_qp_QPlogBB>
    -0.483

> <r_qp_QPPMDCK>
   614.733

> <r_qp_QPlogKp>
    -2.805

> <r_qp_IP(eV)>
    10.772

> <r_qp_EA(eV)>
    -2.545

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.255

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.330

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.239

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
5

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
2.33086

$$$$
AN_UY_236
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    1.3410    0.7490   -0.0920 C   0  0  0  0  0  0
    0.1000    1.4030   -0.0020 C   0  0  0  0  0  0
    0.0260    2.7770    0.0140 O   0  0  0  0  0  0
    0.9430    3.1510   -0.0440 H   0  0  0  0  0  0
   -1.0870    0.6680    0.0810 C   0  0  0  0  0  0
   -1.0220   -0.7320    0.1010 C   0  0  0  0  0  0
   -2.1690   -1.4890    0.1000 O   0  0  0  0  0  0
   -2.6480   -1.7290    1.4250 C   0  0  0  0  0  0
   -3.7410   -1.6980    1.4020 H   0  0  0  0  0  0
   -2.2950   -0.9960    2.1600 H   0  0  0  0  0  0
   -2.3480   -2.7330    1.7400 H   0  0  0  0  0  0
    0.2240   -1.4080   -0.0020 C   0  0  0  0  0  0
    0.2750   -2.8920   -0.0080 C   0  0  0  0  0  0
    1.4160   -0.6460   -0.1020 C   0  0  0  0  0  0
   -2.3570    1.4160    0.1250 C   0  0  0  0  0  0
   -2.3110    2.4840   -0.1440 H   0  0  0  0  0  0
   -3.4350    0.9330    0.4590 O   0  0  0  0  0  0
    2.7380   -1.2620   -0.2320 C   0  0  0  0  0  0
    2.8320   -2.3420   -0.2660 H   0  0  0  0  0  0
    3.8280   -0.4920   -0.3160 C   0  0  0  0  0  0
    5.2150   -1.0320   -0.4530 C   0  0  0  0  0  0
    5.2310   -2.1260   -0.4730 H   0  0  0  0  0  0
    5.8330   -0.7010    0.3880 H   0  0  0  0  0  0
    5.6710   -0.6710   -1.3800 H   0  0  0  0  0  0
    3.7630    0.9130   -0.2860 O   0  0  0  0  0  0
    2.5650    1.5520   -0.1800 C   0  0  0  0  0  0
    2.4650    2.7770   -0.1540 O   0  0  0  0  0  0
    0.1160   -3.6090   -1.2280 C   0  0  0  0  0  0
   -0.1900   -2.8920   -2.5250 C   0  0  0  0  0  0
    0.2620   -3.4020   -3.3820 H   0  0  0  0  0  0
    0.2180   -1.8780   -2.5480 H   0  0  0  0  0  0
   -1.2740   -2.8390   -2.6720 H   0  0  0  0  0  0
    0.2000   -5.0160   -1.2090 C   0  0  0  0  0  0
    0.4460   -5.7060   -0.0220 C   0  0  0  0  0  0
    0.4990   -7.0800   -0.0550 O   0  0  0  0  0  0
    0.6960   -7.4120    0.8570 H   0  0  0  0  0  0
    0.6170   -5.0000    1.1760 C   0  0  0  0  0  0
    0.5290   -3.6050    1.1990 C   0  0  0  0  0  0
    0.0020   -5.7780   -2.4330 C   0  0  0  0  0  0
   -1.0510   -5.8940   -3.0360 O   0  0  0  0  0  0
    1.1660   -6.2980   -2.8660 O   0  0  0  0  0  0
    0.9400   -6.8210   -3.6640 H   0  0  0  0  0  0
    0.7090   -2.9320    2.4880 C   0  0  0  0  0  0
    0.6390   -1.8520    2.5510 H   0  0  0  0  0  0
    0.9500   -3.6510    3.5900 C   0  0  0  0  0  0
    1.1410   -3.0510    4.9460 C   0  0  0  0  0  0
    1.0600   -1.9590    4.9280 H   0  0  0  0  0  0
    2.1310   -3.3090    5.3370 H   0  0  0  0  0  0
    0.3850   -3.4340    5.6380 H   0  0  0  0  0  0
    1.0460   -5.0540    3.5700 O   0  0  0  0  0  0
    0.8910   -5.7480    2.4080 C   0  0  0  0  0  0
    0.9720   -6.9730    2.3510 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  2  0  0  0
  5 15  1  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
 13 28  2  0  0  0
 13 38  1  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 25  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
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  2  0  0  0
 33 39  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 37 38  2  0  0  0
 37 51  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 51 52  2  0  0  0
M  END
> <s_m_entry_id>
126

> <s_m_entry_name>
CamMedNP_druglike.126

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   466.400

> <r_qp_dipole>
     8.182

> <r_qp_SASA>
   668.844

> <r_qp_FOSA>
   308.355

> <r_qp_FISA>
   319.362

> <r_qp_PISA>
    41.127

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1247.939

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     9.250

> <r_qp_dip^2/V>
   0.0536440

> <r_qp_ACxDN^.5/SA>
   0.0138300

> <r_qp_glob>
   0.8381130

> <r_qp_QPpolrz>
    40.329

> <r_qp_QPlogPC16>
    12.572

> <r_qp_QPlogPoct>
    21.114

> <r_qp_QPlogPw>
    13.033

> <r_qp_QPlogPo/w>
     1.599

> <r_qp_QPlogS>
    -4.053

> <r_qp_CIQPlogS>
    -6.167

> <r_qp_QPlogHERG>
    -2.540

> <r_qp_QPPCaco>
     2.350

> <r_qp_QPlogBB>
    -2.829

> <r_qp_QPPMDCK>
     0.906

> <r_qp_QPlogKp>
    -6.684

> <r_qp_IP(eV)>
     9.367

> <r_qp_EA(eV)>
     1.461

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.234

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    42.948

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   194.442

> <i_qp_#NandO>
10

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
9e-06

$$$$
EDO_UY_007_1
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    1.2840    0.7640   -0.0320 C   0  0  0  0  0  0
    0.0300    1.3980    0.0290 C   0  0  0  0  0  0
   -0.0660    2.7710    0.0500 O   0  0  0  0  0  0
    0.8460    3.1600    0.0200 H   0  0  0  0  0  0
   -1.1470    0.6450    0.0750 C   0  0  0  0  0  0
   -1.0600   -0.7550    0.0890 C   0  0  0  0  0  0
   -2.1940   -1.5300    0.0520 O   0  0  0  0  0  0
   -2.7040   -1.7860    1.3630 C   0  0  0  0  0  0
   -3.7970   -1.7710    1.3110 H   0  0  0  0  0  0
   -2.3820   -1.0520    2.1110 H   0  0  0  0  0  0
   -2.3980   -2.7870    1.6800 H   0  0  0  0  0  0
    0.1990   -1.4100    0.0150 C   0  0  0  0  0  0
    0.2730   -2.8940    0.0010 C   0  0  0  0  0  0
    1.3810   -0.6290   -0.0480 C   0  0  0  0  0  0
   -2.4290    1.3710    0.0900 C   0  0  0  0  0  0
   -2.3930    2.4420   -0.1730 H   0  0  0  0  0  0
   -3.5080    0.8700    0.3920 O   0  0  0  0  0  0
    2.7160   -1.2240   -0.1450 C   0  0  0  0  0  0
    2.8280   -2.3020   -0.1830 H   0  0  0  0  0  0
    3.7950   -0.4360   -0.1950 C   0  0  0  0  0  0
    5.1940   -0.9530   -0.2970 C   0  0  0  0  0  0
    5.2280   -2.0460   -0.3240 H   0  0  0  0  0  0
    5.7830   -0.6180    0.5630 H   0  0  0  0  0  0
    5.6700   -0.5770   -1.2080 H   0  0  0  0  0  0
    3.7070    0.9680   -0.1590 O   0  0  0  0  0  0
    2.4960    1.5870   -0.0820 C   0  0  0  0  0  0
    2.3760    2.8100   -0.0520 O   0  0  0  0  0  0
    0.1590   -3.6040   -1.2280 C   0  0  0  0  0  0
   -0.1230   -2.8830   -2.5270 C   0  0  0  0  0  0
    0.3570   -3.3810   -3.3760 H   0  0  0  0  0  0
    0.2710   -1.8630   -2.5340 H   0  0  0  0  0  0
   -1.2030   -2.8440   -2.7020 H   0  0  0  0  0  0
    0.2650   -5.0100   -1.2160 C   0  0  0  0  0  0
    0.4900   -5.7040   -0.0260 C   0  0  0  0  0  0
    0.5640   -7.0770   -0.0670 O   0  0  0  0  0  0
    0.7410   -7.4130    0.8480 H   0  0  0  0  0  0
    0.6160   -5.0040    1.1800 C   0  0  0  0  0  0
    0.5070   -3.6100    1.2100 C   0  0  0  0  0  0
    0.1120   -5.7670   -2.4490 C   0  0  0  0  0  0
   -0.9220   -5.8950   -3.0810 O   0  0  0  0  0  0
    1.2960   -6.2660   -2.8540 O   0  0  0  0  0  0
    1.1000   -6.7870   -3.6600 H   0  0  0  0  0  0
    0.6410   -2.9440    2.5080 C   0  0  0  0  0  0
    0.5520   -1.8650    2.5760 H   0  0  0  0  0  0
    0.8640   -3.6660    3.6110 C   0  0  0  0  0  0
    1.0090   -3.0730    4.9750 C   0  0  0  0  0  0
    0.9110   -1.9820    4.9630 H   0  0  0  0  0  0
    1.9910   -3.3190    5.3910 H   0  0  0  0  0  0
    0.2400   -3.4720    5.6440 H   0  0  0  0  0  0
    0.9820   -5.0680    3.5840 O   0  0  0  0  0  0
    0.8690   -5.7560    2.4140 C   0  0  0  0  0  0
    0.9710   -6.9790    2.3520 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  2  0  0  0
  5 15  1  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
 13 28  2  0  0  0
 13 38  1  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 25  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
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  2  0  0  0
 33 39  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 37 38  2  0  0  0
 37 51  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 51 52  2  0  0  0
M  END
> <s_m_entry_id>
127

> <s_m_entry_name>
CamMedNP_druglike.127

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   466.400

> <r_qp_dipole>
     8.182

> <r_qp_SASA>
   666.572

> <r_qp_FOSA>
   308.056

> <r_qp_FISA>
   318.243

> <r_qp_PISA>
    40.273

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1246.149

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     9.250

> <r_qp_dip^2/V>
   0.0537240

> <r_qp_ACxDN^.5/SA>
   0.0138770

> <r_qp_glob>
   0.8401650

> <r_qp_QPpolrz>
    40.249

> <r_qp_QPlogPC16>
    12.541

> <r_qp_QPlogPoct>
    21.088

> <r_qp_QPlogPw>
    13.014

> <r_qp_QPlogPo/w>
     1.596

> <r_qp_QPlogS>
    -4.014

> <r_qp_CIQPlogS>
    -6.167

> <r_qp_QPlogHERG>
    -2.503

> <r_qp_QPPCaco>
     2.408

> <r_qp_QPlogBB>
    -2.804

> <r_qp_QPPMDCK>
     0.930

> <r_qp_QPlogKp>
    -6.667

> <r_qp_IP(eV)>
     9.369

> <r_qp_EA(eV)>
     1.464

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.237

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    43.121

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   194.439

> <i_qp_#NandO>
10

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
1e-05

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 64 66  0  0  1  0            999 V2000
    2.7440   -0.5330    2.6440 C   0  0  0  0  0  0
    2.7800   -1.2820    3.8400 C   0  0  0  0  0  0
    2.1760   -2.5630    3.8310 C   0  0  0  0  0  0
    2.2150   -3.3150    4.9860 O   0  0  0  0  0  0
    0.9540   -3.2720    5.6570 C   0  0  0  0  0  0
    1.0940   -3.7020    6.6530 H   0  0  0  0  0  0
    0.2040   -3.8720    5.1340 H   0  0  0  0  0  0
    0.5970   -2.2430    5.7810 H   0  0  0  0  0  0
    1.6080   -3.1190    2.6700 C   0  0  0  0  0  0
    1.1100   -4.3910    2.7790 O   0  0  0  0  0  0
    0.5540   -4.9870    1.6130 C   0  0  0  0  0  0
    0.2200   -5.9940    1.8800 H   0  0  0  0  0  0
    1.3060   -5.0850    0.8230 H   0  0  0  0  0  0
   -0.3200   -4.4280    1.2640 H   0  0  0  0  0  0
    1.5970   -2.3590    1.5050 C   0  0  0  0  0  0
    1.1640   -2.7350    0.5830 H   0  0  0  0  0  0
    2.1550   -1.0760    1.4930 C   0  0  0  0  0  0
    2.0760   -0.4330    0.2780 O   0  0  0  0  0  0
    2.6010    0.8260    0.1660 C   0  0  0  0  0  0
    3.2020    1.4990    1.2140 C   0  0  0  0  0  0
    3.2930    0.8260    2.5130 C   0  0  0  0  0  0
    3.8310    1.4480    3.4240 O   0  0  0  0  0  0
    2.5130    1.4320   -1.0880 C   0  0  0  0  0  0
    2.0440    0.8710   -1.8900 H   0  0  0  0  0  0
    3.0220    2.7220   -1.2940 C   0  0  0  0  0  0
    2.9800    3.3790   -2.5000 O   0  0  0  0  0  0
    2.3120    2.7450   -3.5840 C   0  0  0  0  0  0
    2.3460    3.4250   -4.4400 H   0  0  0  0  0  0
    1.2590    2.5610   -3.3470 H   0  0  0  0  0  0
    2.8220    1.8200   -3.8730 H   0  0  0  0  0  0
    3.6230    3.4240   -0.2220 C   0  0  0  0  0  0
    3.7170    2.7900    1.0290 C   0  0  0  0  0  0
    4.3350    3.4380    2.0760 O   0  0  0  0  0  0
    4.2960    2.8360    2.8620 H   0  0  0  0  0  0
    3.4530   -0.7880    5.1090 C   0  0  0  0  0  0
    3.1380    0.2440    5.3100 H   0  0  0  0  0  0
    3.0670   -1.3110    5.9920 H   0  0  0  0  0  0
    4.9910   -0.8830    5.0880 C   0  0  1  0  0  0
    5.3810   -0.3550    4.2110 H   0  0  0  0  0  0
    5.5000   -0.1860    6.2290 O   0  0  0  0  0  0
    6.4700   -0.2330    6.1730 H   0  0  0  0  0  0
    5.5410   -2.2960    5.1110 C   0  0  0  0  0  0
    5.3860   -3.0880    6.3810 C   0  0  0  0  0  0
    5.9370   -2.6140    7.1990 H   0  0  0  0  0  0
    5.7710   -4.1090    6.2760 H   0  0  0  0  0  0
    4.3360   -3.1660    6.6720 H   0  0  0  0  0  0
    6.1600   -2.8240    4.0400 C   0  0  0  0  0  0
    6.5570   -3.8350    4.0560 H   0  0  0  0  0  0
    6.2810   -2.2640    3.1180 H   0  0  0  0  0  0
    4.1720    4.7740   -0.4630 C   0  0  0  0  0  0
    4.8160    4.8590   -1.3330 H   0  0  0  0  0  0
    3.8740    5.8400    0.2960 C   0  0  0  0  0  0
    3.2060    5.6920    1.1440 H   0  0  0  0  0  0
    4.3800    7.2550    0.1230 C   0  0  0  0  0  0
    3.2380    8.1080   -0.0080 O   0  0  0  0  0  0
    2.6640    7.9600    0.7610 H   0  0  0  0  0  0
    5.2480    7.4950   -1.1160 C   0  0  0  0  0  0
    4.7010    7.2520   -2.0350 H   0  0  0  0  0  0
    6.1720    6.9070   -1.0910 H   0  0  0  0  0  0
    5.5210    8.5540   -1.1980 H   0  0  0  0  0  0
    5.1460    7.6850    1.3790 C   0  0  0  0  0  0
    6.0470    7.0810    1.5300 H   0  0  0  0  0  0
    4.5200    7.6000    2.2760 H   0  0  0  0  0  0
    5.4420    8.7380    1.3130 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  9  2  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  1  0  0  0
  9 15  1  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  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 32  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 31  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
 31 32  2  0  0  0
 31 50  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 47  2  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 54 55  1  0  0  0
 54 57  1  0  0  0
 54 61  1  0  0  0
 55 56  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
M  END
> <s_m_entry_id>
128

> <s_m_entry_name>
CamMedNP_druglike.128

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   470.518

> <r_qp_dipole>
     7.363

> <r_qp_SASA>
   771.599

> <r_qp_FOSA>
   529.199

> <r_qp_FISA>
   121.544

> <r_qp_PISA>
   120.856

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1448.268

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.950

> <r_qp_dip^2/V>
   0.0374360

> <r_qp_ACxDN^.5/SA>
   0.0127380

> <r_qp_glob>
   0.8023050

> <r_qp_QPpolrz>
    45.897

> <r_qp_QPlogPC16>
    13.858

> <r_qp_QPlogPoct>
    21.956

> <r_qp_QPlogPw>
    10.573

> <r_qp_QPlogPo/w>
     4.625

> <r_qp_QPlogS>
    -5.879

> <r_qp_CIQPlogS>
    -6.781

> <r_qp_QPlogHERG>
    -5.307

> <r_qp_QPPCaco>
   697.107

> <r_qp_QPlogBB>
    -1.358

> <r_qp_QPPMDCK>
   334.946

> <r_qp_QPlogKp>
    -2.278

> <r_qp_IP(eV)>
     8.849

> <r_qp_EA(eV)>
     0.962

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.679

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   106.397

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.003278

$$$$
PTA_UDS_168
                    3D
 Structure written by MMmdl.
 45 46  0  0  1  0            999 V2000
    1.1780    0.4220    0.2860 C   0  0  0  0  0  0
    0.0520    1.1020   -0.2200 C   0  0  0  0  0  0
    0.1420    2.3630   -0.7550 O   0  0  0  0  0  0
    0.9350    2.8140   -0.4110 H   0  0  0  0  0  0
   -1.2180    0.4980   -0.2070 C   0  0  0  0  0  0
   -1.3590   -0.7830    0.3320 C   0  0  0  0  0  0
   -2.5730   -1.4080    0.3500 O   0  0  0  0  0  0
   -2.5010   -2.2760    0.7780 H   0  0  0  0  0  0
   -0.2520   -1.4540    0.8570 C   0  0  0  0  0  0
   -0.3700   -2.4520    1.2740 H   0  0  0  0  0  0
    1.0230   -0.8620    0.8490 C   0  0  0  0  0  0
    2.1740   -1.6460    1.4250 C   0  0  0  0  0  0
    2.7880   -1.0160    2.0760 H   0  0  0  0  0  0
    2.7890   -2.0630    0.6220 H   0  0  0  0  0  0
    1.8190   -2.4790    2.0420 H   0  0  0  0  0  0
   -2.3580    1.2490   -0.7680 C   0  0  0  0  0  0
   -2.1220    2.1970   -1.2780 H   0  0  0  0  0  0
   -3.5300    0.8930   -0.6940 O   0  0  0  0  0  0
    2.5310    1.0030    0.1940 C   0  0  0  0  0  0
    3.5280    0.3590   -0.1000 O   0  0  0  0  0  0
    2.4670    2.3470    0.5240 O   0  0  0  0  0  0
    3.7380    2.9250    0.6500 C   0  0  0  0  0  0
    4.3200    2.9200    1.9200 C   0  0  0  0  0  0
    3.7800    2.4600    2.7470 H   0  0  0  0  0  0
    5.5880    3.4860    2.1310 C   0  0  0  0  0  0
    6.1570    3.4340    3.5250 C   0  0  0  0  0  0
    5.3940    3.1470    4.2580 H   0  0  0  0  0  0
    6.5250    4.4190    3.8310 H   0  0  0  0  0  0
    6.9620    2.6960    3.5810 H   0  0  0  0  0  0
    6.2760    4.0550    1.0350 C   0  0  0  0  0  0
    5.6460    4.0810   -0.2320 C   0  0  0  0  0  0
    6.2500    4.6330   -1.3370 O   0  0  0  0  0  0
    7.0240    5.1510   -1.0330 H   0  0  0  0  0  0
    4.3660    3.5340   -0.4400 C   0  0  0  0  0  0
    3.7410    3.5420   -1.8060 C   0  0  0  0  0  0
    3.9620    4.4720   -2.3390 H   0  0  0  0  0  0
    2.6510    3.4750   -1.7540 H   0  0  0  0  0  0
    4.1150    2.6970   -2.3920 H   0  0  0  0  0  0
    7.6510    4.5750    1.2190 C   0  0  0  0  0  0
    8.4260    4.2120    2.0920 O   0  0  0  0  0  0
    7.9240    5.5230    0.2740 O   0  0  0  0  0  0
    9.2230    6.1160    0.3990 C   0  0  0  0  0  0
    9.3280    6.8660   -0.3890 H   0  0  0  0  0  0
   10.0010    5.3580    0.2650 H   0  0  0  0  0  0
    9.3250    6.6130    1.3690 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  5  6  2  0  0  0
  5 16  1  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
 12 14  1  0  0  0
 12 15  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 34  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 30  2  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 39  1  0  0  0
 31 32  1  0  0  0
 31 34  2  0  0  0
 32 33  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
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
129

> <s_m_entry_name>
CamMedNP_druglike.129

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   374.346

> <r_qp_dipole>
     5.626

> <r_qp_SASA>
   633.986

> <r_qp_FOSA>
   311.439

> <r_qp_FISA>
   219.136

> <r_qp_PISA>
   103.412

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.628

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0282490

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8229860

> <r_qp_QPpolrz>
    35.186

> <r_qp_QPlogPC16>
    10.888

> <r_qp_QPlogPoct>
    15.090

> <r_qp_QPlogPw>
     7.558

> <r_qp_QPlogPo/w>
     2.410

> <r_qp_QPlogS>
    -4.081

> <r_qp_CIQPlogS>
    -5.075

> <r_qp_QPlogHERG>
    -4.889

> <r_qp_QPPCaco>
    82.763

> <r_qp_QPlogBB>
    -2.015

> <r_qp_QPPMDCK>
    33.470

> <r_qp_QPlogKp>
    -4.522

> <r_qp_IP(eV)>
     9.418

> <r_qp_EA(eV)>
     0.842

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.036

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.384

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   148.716

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.000934

$$$$
PTA_UDS_155
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    1.6150    1.1970   -0.3600 C   0  0  0  0  0  0
    0.5790    2.0340    0.0460 C   0  0  0  0  0  0
    0.7760    3.0900    0.2040 H   0  0  0  0  0  0
   -0.6980    1.5000    0.2430 C   0  0  0  0  0  0
   -1.7200    2.3220    0.6430 O   0  0  0  0  0  0
   -1.3910    3.2280    0.7500 H   0  0  0  0  0  0
   -0.9650    0.1360    0.0260 C   0  0  0  0  0  0
   -2.2540   -0.2640    0.2710 O   0  0  0  0  0  0
   -2.7600   -1.3110   -0.5480 C   0  0  0  0  0  0
   -3.8510   -1.2240   -0.5570 H   0  0  0  0  0  0
   -2.5160   -2.2870   -0.1180 H   0  0  0  0  0  0
   -2.4180   -1.2320   -1.5860 H   0  0  0  0  0  0
    0.0910   -0.6970   -0.3640 C   0  0  0  0  0  0
   -0.1100   -2.0460   -0.5380 O   0  0  0  0  0  0
    0.7510   -2.4510   -0.8150 H   0  0  0  0  0  0
    1.3730   -0.1560   -0.5550 C   0  0  0  0  0  0
    2.4900   -1.0120   -0.9580 C   0  0  0  0  0  0
    2.2790   -2.2120   -1.1280 O   0  0  0  0  0  0
    3.8100   -0.3710   -1.1490 C   0  0  0  0  0  0
    4.8720   -1.1460   -1.5810 O   0  0  0  0  0  0
    5.3630   -1.9860   -0.5380 C   0  0  0  0  0  0
    6.2720   -2.4740   -0.9020 H   0  0  0  0  0  0
    4.6410   -2.7660   -0.2790 H   0  0  0  0  0  0
    5.6240   -1.4000    0.3500 H   0  0  0  0  0  0
    3.8940    0.9620   -0.9770 C   0  0  0  0  0  0
    5.1470    1.7090   -1.2100 C   0  0  0  0  0  0
    2.8470    1.7670   -0.5500 O   0  0  0  0  0  0
    5.8740    1.5400   -2.3940 C   0  0  0  0  0  0
    5.4950    0.8630   -3.1570 H   0  0  0  0  0  0
    7.0940    2.2040   -2.6180 C   0  0  0  0  0  0
    7.8700    1.8760   -3.8760 C   0  0  0  0  0  0
    8.8260    0.7320   -3.6630 C   0  0  0  0  0  0
    9.7820    1.0410   -3.2390 H   0  0  0  0  0  0
    8.6410   -0.5770   -3.9360 C   0  0  0  0  0  0
    7.3750   -1.1780   -4.4870 C   0  0  0  0  0  0
    7.6730   -1.8960   -5.6770 O   0  0  0  0  0  0
    6.8470   -2.3250   -5.9590 H   0  0  0  0  0  0
    6.6160   -0.4350   -4.7320 H   0  0  0  0  0  0
    6.9480   -1.8740   -3.7570 H   0  0  0  0  0  0
    9.7350   -1.5710   -3.6380 C   0  0  0  0  0  0
   10.0830   -2.0490   -4.5590 H   0  0  0  0  0  0
    9.3660   -2.3480   -2.9590 H   0  0  0  0  0  0
   10.6030   -1.1040   -3.1600 H   0  0  0  0  0  0
    8.4320    2.7540   -4.2190 H   0  0  0  0  0  0
    7.1740    1.6690   -4.6970 H   0  0  0  0  0  0
    7.5830    3.0930   -1.6440 C   0  0  0  0  0  0
    8.7800    3.6990   -1.9260 O   0  0  0  0  0  0
    9.2990    4.6130   -0.9680 C   0  0  0  0  0  0
    8.6240    5.4640   -0.8280 H   0  0  0  0  0  0
   10.2460    5.0010   -1.3550 H   0  0  0  0  0  0
    9.5080    4.1120   -0.0180 H   0  0  0  0  0  0
    6.8400    3.2980   -0.4750 C   0  0  0  0  0  0
    7.1750    3.9790    0.3020 H   0  0  0  0  0  0
    5.6360    2.6110   -0.2600 C   0  0  0  0  0  0
    5.0940    2.7810    0.6680 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  1 27  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 16  2  0  0  0
 14 15  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 25  2  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  1  0  0  0
 26 28  2  0  0  0
 26 54  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 46  2  0  0  0
 31 32  1  0  0  0
 31 44  1  0  0  0
 31 45  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 40  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 46 47  1  0  0  0
 46 52  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
M  END
> <s_m_entry_id>
130

> <s_m_entry_name>
CamMedNP_druglike.130

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   428.438

> <r_qp_dipole>
     5.987

> <r_qp_SASA>
   696.546

> <r_qp_FOSA>
   380.233

> <r_qp_FISA>
   157.764

> <r_qp_PISA>
   158.549

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1285.848

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.950

> <r_qp_dip^2/V>
   0.0278760

> <r_qp_ACxDN^.5/SA>
   0.0141110

> <r_qp_glob>
   0.8209970

> <r_qp_QPpolrz>
    41.041

> <r_qp_QPlogPC16>
    12.848

> <r_qp_QPlogPoct>
    20.454

> <r_qp_QPlogPw>
    11.337

> <r_qp_QPlogPo/w>
     3.419

> <r_qp_QPlogS>
    -4.920

> <r_qp_CIQPlogS>
    -6.058

> <r_qp_QPlogHERG>
    -5.185

> <r_qp_QPPCaco>
   316.100

> <r_qp_QPlogBB>
    -1.539

> <r_qp_QPPMDCK>
   142.469

> <r_qp_QPlogKp>
    -3.004

> <r_qp_IP(eV)>
     8.856

> <r_qp_EA(eV)>
     0.964

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.352

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.708

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.545

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.0051

$$$$
OTH_UD_XX07_1
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    0.9020    1.0400    0.5080 C   0  0  0  0  0  0
    1.6680    1.7970    0.4240 H   0  0  0  0  0  0
   -0.3600    1.3380   -0.1920 C   0  0  0  0  0  0
   -0.4850    2.3870   -0.8130 O   0  0  0  0  0  0
   -1.3650    0.4080   -0.1200 O   0  0  0  0  0  0
   -1.1820   -0.7900    0.6060 C   0  0  0  0  0  0
   -2.3150   -1.6920    0.6170 C   0  0  0  0  0  0
   -2.1800   -2.6080    1.1880 H   0  0  0  0  0  0
   -3.4740   -1.4730   -0.0220 C   0  0  0  0  0  0
   -3.6200   -0.5790   -0.6220 H   0  0  0  0  0  0
   -4.6090   -2.4000    0.0180 C   0  0  0  0  0  0
   -0.0320   -1.0500    1.2410 C   0  0  0  0  0  0
    0.1210   -1.9640    1.8060 H   0  0  0  0  0  0
    1.0500   -0.1020    1.1890 C   0  0  0  0  0  0
    2.1580   -0.5190    1.8860 O   0  0  0  0  0  0
    3.2910    0.3410    1.9000 C   0  0  0  0  0  0
    4.0730   -0.1420    2.4930 H   0  0  0  0  0  0
    3.0500    1.2980    2.3740 H   0  0  0  0  0  0
    3.6810    0.4930    0.8880 H   0  0  0  0  0  0
   -5.3810   -2.5880   -1.1340 C   0  0  0  0  0  0
   -5.1230   -2.0790   -2.0600 H   0  0  0  0  0  0
   -6.4840   -3.4440   -1.1160 C   0  0  0  0  0  0
   -7.0640   -3.5960   -2.0230 H   0  0  0  0  0  0
   -6.8430   -4.1060    0.0590 C   0  0  0  0  0  0
   -7.6930   -4.7780    0.0260 H   0  0  0  0  0  0
   -6.1040   -3.8980    1.2220 C   0  0  0  0  0  0
   -6.3520   -4.4620    2.4400 O   0  0  0  0  0  0
   -7.6940   -4.8410    2.7550 C   0  0  1  0  0  0
   -8.0910   -5.5220    1.9950 H   0  0  0  0  0  0
   -4.9870   -3.0580    1.1940 C   0  0  0  0  0  0
   -4.4280   -2.9050    2.1140 H   0  0  0  0  0  0
   -7.6970   -5.6320    3.9640 O   0  0  0  0  0  0
   -7.2460   -4.9210    5.1230 C   0  0  2  0  0  0
   -6.1980   -4.6270    4.9800 H   0  0  0  0  0  0
   -7.2850   -5.8990    6.2930 C   0  0  0  0  0  0
   -6.6980   -6.7940    6.0600 H   0  0  0  0  0  0
   -8.3090   -6.2360    6.4860 H   0  0  0  0  0  0
   -6.8830   -5.4540    7.2080 H   0  0  0  0  0  0
   -8.1100   -3.6790    5.3930 C   0  0  1  0  0  0
   -7.5740   -2.8730    6.4470 O   0  0  0  0  0  0
   -7.6970   -3.3600    7.2810 H   0  0  0  0  0  0
   -9.1310   -3.9600    5.6810 H   0  0  0  0  0  0
   -8.1570   -2.8060    4.1370 C   0  0  2  0  0  0
   -7.1610   -2.3900    3.9400 H   0  0  0  0  0  0
   -9.0080   -1.6780    4.3700 O   0  0  0  0  0  0
   -8.7580   -1.3560    5.2580 H   0  0  0  0  0  0
   -8.6290   -3.6220    2.9320 C   0  0  2  0  0  0
   -8.6410   -2.9750    2.0480 H   0  0  0  0  0  0
   -9.9780   -4.0700    3.1420 O   0  0  0  0  0  0
  -10.3120   -4.4200    2.2990 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 14  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 12  2  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 20  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 14  1  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
 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
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 30  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 28 47  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 39  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 47  1  0  0  0
 45 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
131

> <s_m_entry_name>
CamMedNP_druglike.131

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   390.389

> <r_qp_dipole>
     5.731

> <r_qp_SASA>
   676.421

> <r_qp_FOSA>
   262.017

> <r_qp_FISA>
   193.315

> <r_qp_PISA>
   221.089

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1191.771

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
    10.800

> <r_qp_dip^2/V>
   0.0275640

> <r_qp_ACxDN^.5/SA>
   0.0276550

> <r_qp_glob>
   0.8036670

> <r_qp_QPpolrz>
    37.873

> <r_qp_QPlogPC16>
    12.907

> <r_qp_QPlogPoct>
    23.048

> <r_qp_QPlogPw>
    17.212

> <r_qp_QPlogPo/w>
     1.059

> <r_qp_QPlogS>
    -3.475

> <r_qp_CIQPlogS>
    -3.667

> <r_qp_QPlogHERG>
    -5.763

> <r_qp_QPPCaco>
   145.443

> <r_qp_QPlogBB>
    -1.974

> <r_qp_QPPMDCK>
    61.563

> <r_qp_QPlogKp>
    -3.439

> <r_qp_IP(eV)>
     9.155

> <r_qp_EA(eV)>
     1.163

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.548

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    71.852

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   125.999

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.047562

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.3060    0.6350   -0.0370 C   0  0  0  0  0  0
    0.0650    1.1320   -0.4390 C   0  0  0  0  0  0
   -0.0610    2.3360   -1.0790 O   0  0  0  0  0  0
    0.8420    2.7290   -1.1500 H   0  0  0  0  0  0
   -1.0920    0.4010   -0.1920 C   0  0  0  0  0  0
   -2.0580    0.7860   -0.5060 H   0  0  0  0  0  0
   -1.0020   -0.8290    0.4640 C   0  0  0  0  0  0
   -1.9030   -1.4040    0.6610 H   0  0  0  0  0  0
    0.2440   -1.3190    0.8690 C   0  0  0  0  0  0
    0.3080   -2.2760    1.3810 H   0  0  0  0  0  0
    1.3990   -0.5810    0.6130 C   0  0  0  0  0  0
    2.5920   -1.0960    1.0320 O   0  0  0  0  0  0
    3.7830   -0.4370    0.7300 C   0  0  0  0  0  0
    3.8260    0.7660    0.1120 C   0  0  0  0  0  0
    2.5320    1.3780   -0.2800 C   0  0  0  0  0  0
    2.4650    2.4930   -0.7940 O   0  0  0  0  0  0
    4.9100   -1.1160    1.1830 O   0  0  0  0  0  0
    6.0340   -1.2410    0.4070 C   0  0  0  0  0  0
    6.2650   -2.2850    0.2380 H   0  0  0  0  0  0
    6.8050   -0.2220    0.0030 C   0  0  0  0  0  0
    8.0570   -0.4470   -0.7900 C   0  0  0  0  0  0
    8.2180   -1.5080   -1.0060 H   0  0  0  0  0  0
    8.9310   -0.0870   -0.2370 H   0  0  0  0  0  0
    8.0050    0.0790   -1.7480 H   0  0  0  0  0  0
    6.3930    1.1790    0.3530 C   0  0  1  0  0  0
    7.4130    2.1180   -0.0140 O   0  0  0  0  0  0
    7.0060    2.9980    0.1230 H   0  0  0  0  0  0
    6.3330    1.2590    1.4470 H   0  0  0  0  0  0
    5.0380    1.6070   -0.2600 C   0  0  2  0  0  0
    4.8390    2.9550    0.2380 O   0  0  0  0  0  0
    4.0440    3.2980   -0.2320 H   0  0  0  0  0  0
    5.1670    1.6840   -1.8040 C   0  0  0  0  0  0
    5.0860    0.4500   -2.3820 O   0  0  0  0  0  0
    5.1970    0.4530   -3.8060 C   0  0  0  0  0  0
    5.1340   -0.5820   -4.1520 H   0  0  0  0  0  0
    6.1640    0.8640   -4.1140 H   0  0  0  0  0  0
    4.3730    1.0190   -4.2520 H   0  0  0  0  0  0
    5.2960    2.7330   -2.4280 O   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
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 25  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 28  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 38  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
M  END
> <s_m_entry_id>
132

> <s_m_entry_name>
CamMedNP_druglike.132

> <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>
-1

> <r_qp_mol_MW>
   334.282

> <r_qp_dipole>
     6.315

> <r_qp_SASA>
   510.563

> <r_qp_FOSA>
   189.614

> <r_qp_FISA>
   149.243

> <r_qp_PISA>
   171.706

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   911.798

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0437390

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8906650

> <r_qp_QPpolrz>
    29.408

> <r_qp_QPlogPC16>
     9.100

> <r_qp_QPlogPoct>
    13.009

> <r_qp_QPlogPw>
     7.370

> <r_qp_QPlogPo/w>
     1.879

> <r_qp_QPlogS>
    -2.518

> <r_qp_CIQPlogS>
    -4.230

> <r_qp_QPlogHERG>
    -4.120

> <r_qp_QPPCaco>
   380.737

> <r_qp_QPlogBB>
    -0.932

> <r_qp_QPPMDCK>
   174.203

> <r_qp_QPlogKp>
    -3.281

> <r_qp_IP(eV)>
     9.492

> <r_qp_EA(eV)>
     1.124

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.296

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.138

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   120.037

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.530288

$$$$
ETS_UY_057_1
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    1.8400    0.0940    0.5110 C   0  0  0  0  0  0
    0.7290    0.8890    0.2420 C   0  0  0  0  0  0
   -0.2570    0.4140   -0.6190 C   0  0  0  0  0  0
   -1.1060    1.0510   -0.8500 H   0  0  0  0  0  0
   -0.1420   -0.8670   -1.1650 C   0  0  0  0  0  0
   -1.0900   -1.3020   -2.0500 O   0  0  0  0  0  0
    1.1080   -2.9630   -1.3260 O   0  0  0  0  0  0
   -0.0530   -3.7860   -1.2550 C   0  0  0  0  0  0
    0.9440   -1.6920   -0.8410 C   0  0  0  0  0  0
    1.9680   -1.1790   -0.0340 C   0  0  0  0  0  0
    0.6370    1.8760    0.6890 H   0  0  0  0  0  0
    0.2830   -4.8210   -1.1380 H   0  0  0  0  0  0
   -0.6180   -3.7300   -2.1900 H   0  0  0  0  0  0
   -0.6900   -3.5470   -0.3950 H   0  0  0  0  0  0
   -1.6990   -0.5730   -2.2510 H   0  0  0  0  0  0
    3.0700   -1.9480    0.2560 O   0  0  0  0  0  0
    4.2400   -1.4340   -0.2570 C   0  0  0  0  0  0
    4.7620   -0.2220    0.1980 C   0  0  0  0  0  0
    4.1590    0.5470    1.2880 C   0  0  0  0  0  0
    4.9040    1.2100    2.0100 O   0  0  0  0  0  0
    4.9380   -2.1950   -1.2160 C   0  0  0  0  0  0
    6.1210   -1.6650   -1.7680 C   0  0  0  0  0  0
    2.7790    0.6200    1.4170 O   0  0  0  0  0  0
    6.6410   -0.4230   -1.3670 C   0  0  0  0  0  0
    7.8980    0.1600   -1.9840 C   0  0  0  0  0  0
    9.1490   -0.4530   -1.4150 C   0  0  0  0  0  0
    9.2130   -0.3840   -0.3280 H   0  0  0  0  0  0
   10.1670   -1.0460   -2.0710 C   0  0  0  0  0  0
   10.2750   -1.2040   -3.5620 C   0  0  0  0  0  0
    9.4500   -0.7480   -4.1120 H   0  0  0  0  0  0
   10.3000   -2.2660   -3.8260 H   0  0  0  0  0  0
   11.1990   -0.7380   -3.9230 H   0  0  0  0  0  0
   11.3390   -1.6080   -1.3070 C   0  0  0  0  0  0
   12.2640   -1.1090   -1.6110 H   0  0  0  0  0  0
   11.4400   -2.6800   -1.5060 H   0  0  0  0  0  0
   11.2320   -1.4800   -0.2250 H   0  0  0  0  0  0
    7.9410    1.2430   -1.8220 H   0  0  0  0  0  0
    7.8270    0.0510   -3.0700 H   0  0  0  0  0  0
    5.9720    0.2580   -0.3400 C   0  0  0  0  0  0
    6.5500    1.4110    0.1430 O   0  0  0  0  0  0
    6.1450    1.6180    1.0200 H   0  0  0  0  0  0
    4.4850   -3.5910   -1.6000 C   0  0  0  0  0  0
    4.6780   -3.7630   -2.6670 H   0  0  0  0  0  0
    3.4040   -3.6840   -1.5200 H   0  0  0  0  0  0
    5.1970   -4.6540   -0.8050 C   0  0  0  0  0  0
    6.2460   -4.7720   -1.0790 H   0  0  0  0  0  0
    4.6990   -5.4580    0.1550 C   0  0  0  0  0  0
    5.5800   -6.4780    0.8280 C   0  0  0  0  0  0
    5.6310   -6.2840    1.9040 H   0  0  0  0  0  0
    6.6040   -6.4660    0.4400 H   0  0  0  0  0  0
    5.1790   -7.4860    0.6740 H   0  0  0  0  0  0
    3.2840   -5.4410    0.6630 C   0  0  0  0  0  0
    2.6580   -4.6880    0.1860 H   0  0  0  0  0  0
    3.2740   -5.2370    1.7380 H   0  0  0  0  0  0
    2.8120   -6.4140    0.4920 H   0  0  0  0  0  0
    6.7580   -2.4270   -2.7140 O   0  0  0  0  0  0
    7.6910   -2.1620   -2.7610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 11  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 15  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
 10 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 24  1  0  0  0
 22 56  1  0  0  0
 24 25  1  0  0  0
 24 39  2  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
133

> <s_m_entry_name>
CamMedNP_druglike.133

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   426.465

> <r_qp_dipole>
     4.939

> <r_qp_SASA>
   695.075

> <r_qp_FOSA>
   423.395

> <r_qp_FISA>
   135.565

> <r_qp_PISA>
   136.115

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1297.044

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0188080

> <r_qp_ACxDN^.5/SA>
   0.0101730

> <r_qp_glob>
   0.8275040

> <r_qp_QPpolrz>
    41.917

> <r_qp_QPlogPC16>
    12.626

> <r_qp_QPlogPoct>
    19.502

> <r_qp_QPlogPw>
     9.329

> <r_qp_QPlogPo/w>
     4.395

> <r_qp_QPlogS>
    -5.682

> <r_qp_CIQPlogS>
    -6.524

> <r_qp_QPlogHERG>
    -4.972

> <r_qp_QPPCaco>
   513.256

> <r_qp_QPlogBB>
    -1.239

> <r_qp_QPPMDCK>
   240.578

> <r_qp_QPlogKp>
    -2.770

> <r_qp_IP(eV)>
     9.119

> <r_qp_EA(eV)>
     0.627

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.778

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.190

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.001504

$$$$
SNG_UY_042_1
                    3D
 Structure written by MMmdl.
 61 63  0  0  1  0            999 V2000
    1.3280    1.0300    0.1030 C   0  0  0  0  0  0
    0.2270    1.8630   -0.1340 C   0  0  0  0  0  0
    0.4050    2.9220   -0.2960 H   0  0  0  0  0  0
   -1.0670    1.3310   -0.1590 C   0  0  0  0  0  0
   -2.2040    2.0640   -0.3940 O   0  0  0  0  0  0
   -2.0620    3.4670   -0.5680 C   0  0  0  0  0  0
   -3.0620    3.8880   -0.7170 H   0  0  0  0  0  0
   -1.4700    3.6960   -1.4600 H   0  0  0  0  0  0
   -1.6340    3.9360    0.3240 H   0  0  0  0  0  0
   -1.2520   -0.0480    0.0560 C   0  0  0  0  0  0
   -2.5470   -0.5090    0.0550 O   0  0  0  0  0  0
   -2.7470   -1.6470   -0.7790 C   0  0  0  0  0  0
   -3.7700   -1.5980   -1.1660 H   0  0  0  0  0  0
   -2.6620   -2.5670   -0.1930 H   0  0  0  0  0  0
   -2.0680   -1.6700   -1.6400 H   0  0  0  0  0  0
   -0.1460   -0.8640    0.3310 C   0  0  0  0  0  0
   -0.3360   -2.1920    0.6290 O   0  0  0  0  0  0
    0.5420   -2.5600    0.9070 H   0  0  0  0  0  0
    1.1460   -0.3220    0.3300 C   0  0  0  0  0  0
    2.3100   -1.1760    0.6050 C   0  0  0  0  0  0
    2.0680   -2.2870    1.0680 O   0  0  0  0  0  0
    3.6790   -0.6880    0.3300 C   0  0  0  0  0  0
    3.8520    0.6910    0.1110 C   0  0  0  0  0  0
    2.6810    1.5980    0.1650 C   0  0  0  0  0  0
    2.7870    2.8120    0.2910 O   0  0  0  0  0  0
    4.7930   -1.5630    0.2950 C   0  0  0  0  0  0
    4.6740   -3.0750    0.4180 C   0  0  0  0  0  0
    4.8560   -3.5490    1.8340 C   0  0  0  0  0  0
    4.1480   -3.1080    2.5380 H   0  0  0  0  0  0
    5.7480   -4.4370    2.3160 C   0  0  0  0  0  0
    5.7680   -4.7690    3.7870 C   0  0  0  0  0  0
    5.0170   -4.2080    4.3530 H   0  0  0  0  0  0
    6.7480   -4.5330    4.2140 H   0  0  0  0  0  0
    5.5700   -5.8350    3.9380 H   0  0  0  0  0  0
    6.7680   -5.1880    1.5060 C   0  0  0  0  0  0
    6.7080   -4.9920    0.4340 H   0  0  0  0  0  0
    6.6370   -6.2670    1.6430 H   0  0  0  0  0  0
    7.7780   -4.9200    1.8350 H   0  0  0  0  0  0
    5.3970   -3.5320   -0.2660 H   0  0  0  0  0  0
    3.7180   -3.4330    0.0220 H   0  0  0  0  0  0
    6.0730   -0.9980    0.1060 C   0  0  0  0  0  0
    7.2010   -1.7780    0.1580 O   0  0  0  0  0  0
    7.0540   -2.5030    0.7900 H   0  0  0  0  0  0
    6.2630    0.3680   -0.1500 C   0  0  0  0  0  0
    7.6500    0.9190   -0.4210 C   0  0  0  0  0  0
    8.2670    1.5200    0.8140 C   0  0  0  0  0  0
    8.3600    0.8160    1.6420 H   0  0  0  0  0  0
    8.7180    2.7770    1.0000 C   0  0  0  0  0  0
    9.3100    3.1850    2.3250 C   0  0  0  0  0  0
    9.3060    2.3680    3.0540 H   0  0  0  0  0  0
    8.7390    4.0150    2.7550 H   0  0  0  0  0  0
   10.3480    3.5080    2.1940 H   0  0  0  0  0  0
    8.7070    3.8740   -0.0290 C   0  0  0  0  0  0
    8.3040    3.5660   -0.9950 H   0  0  0  0  0  0
    9.7250    4.2360   -0.2030 H   0  0  0  0  0  0
    8.0990    4.7130    0.3260 H   0  0  0  0  0  0
    7.5880    1.6250   -1.2540 H   0  0  0  0  0  0
    8.3160    0.1290   -0.7880 H   0  0  0  0  0  0
    5.1350    1.2010   -0.1400 C   0  0  0  0  0  0
    5.2950    2.5330   -0.4100 O   0  0  0  0  0  0
    6.0590    2.8560    0.0960 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  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 19  2  0  0  0
 17 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  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 41  2  0  0  0
 27 28  1  0  0  0
 27 39  1  0  0  0
 27 40  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 35  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
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 59  2  0  0  0
 45 46  1  0  0  0
 45 57  1  0  0  0
 45 58  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 59 60  1  0  0  0
 60 61  1  0  0  0
M  END
> <s_m_entry_id>
134

> <s_m_entry_name>
CamMedNP_druglike.134

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   452.503

> <r_qp_dipole>
     5.571

> <r_qp_SASA>
   760.590

> <r_qp_FOSA>
   558.797

> <r_qp_FISA>
   118.469

> <r_qp_PISA>
    83.324

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1387.218

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0223720

> <r_qp_ACxDN^.5/SA>
   0.0075600

> <r_qp_glob>
   0.7908800

> <r_qp_QPpolrz>
    44.379

> <r_qp_QPlogPC16>
    12.836

> <r_qp_QPlogPoct>
    19.030

> <r_qp_QPlogPw>
     8.065

> <r_qp_QPlogPo/w>
     4.858

> <r_qp_QPlogS>
    -6.509

> <r_qp_CIQPlogS>
    -6.960

> <r_qp_QPlogHERG>
    -5.313

> <r_qp_QPPCaco>
   745.521

> <r_qp_QPlogBB>
    -1.242

> <r_qp_QPPMDCK>
   360.159

> <r_qp_QPlogKp>
    -2.545

> <r_qp_IP(eV)>
     9.103

> <r_qp_EA(eV)>
     1.519

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     0.868

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   114.434

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.0004

$$$$
ETS_UY_024_1
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    1.6240    0.8600    0.4280 C   0  0  0  0  0  0
    0.5820    1.6460   -0.1140 C   0  0  0  0  0  0
    0.7660    3.0900   -0.5480 C   0  0  0  0  0  0
    0.4490    4.0740    0.5490 C   0  0  0  0  0  0
    1.0730    3.9520    1.4360 H   0  0  0  0  0  0
   -0.4610    5.0680    0.5520 C   0  0  0  0  0  0
   -0.6120    5.9580    1.7590 C   0  0  0  0  0  0
    0.0790    5.6890    2.5660 H   0  0  0  0  0  0
   -1.6300    5.8870    2.1570 H   0  0  0  0  0  0
   -0.4160    7.0010    1.4880 H   0  0  0  0  0  0
   -1.3880    5.4110   -0.5810 C   0  0  0  0  0  0
   -1.3040    4.7390   -1.4370 H   0  0  0  0  0  0
   -1.1820    6.4250   -0.9390 H   0  0  0  0  0  0
   -2.4280    5.3730   -0.2400 H   0  0  0  0  0  0
    0.1700    3.2690   -1.4480 H   0  0  0  0  0  0
    1.7900    3.2570   -0.9000 H   0  0  0  0  0  0
   -0.6920    1.0490   -0.2530 C   0  0  0  0  0  0
   -1.7010    1.8110   -0.7950 O   0  0  0  0  0  0
   -2.7750    2.0050    0.1250 C   0  0  0  0  0  0
   -3.5030    1.1930    0.0470 H   0  0  0  0  0  0
   -3.2880    2.9310   -0.1530 H   0  0  0  0  0  0
   -2.4270    2.1120    1.1590 H   0  0  0  0  0  0
   -0.8980   -0.2970    0.0740 C   0  0  0  0  0  0
   -2.1200   -0.8740   -0.1330 O   0  0  0  0  0  0
   -2.0640   -1.8210    0.0730 H   0  0  0  0  0  0
    0.1430   -1.0620    0.5840 C   0  0  0  0  0  0
   -0.0020   -2.1060    0.8450 H   0  0  0  0  0  0
    1.4000   -0.4830    0.7550 C   0  0  0  0  0  0
    2.3620   -1.3230    1.2590 O   0  0  0  0  0  0
    3.6740   -0.9300    1.1580 C   0  0  0  0  0  0
    4.0610    0.3800    0.8660 C   0  0  0  0  0  0
    2.9820    1.3700    0.7020 C   0  0  0  0  0  0
    3.1870    2.5680    0.8470 O   0  0  0  0  0  0
    4.6150   -1.9420    1.3790 C   0  0  0  0  0  0
    4.3230   -2.9580    1.6140 H   0  0  0  0  0  0
    5.9520   -1.5780    1.2700 C   0  0  0  0  0  0
    6.3930   -0.2960    0.9640 C   0  0  0  0  0  0
    5.4240    0.7090    0.7540 C   0  0  0  0  0  0
    5.8000    1.9830    0.4100 O   0  0  0  0  0  0
    6.7680    2.0430    0.4130 H   0  0  0  0  0  0
    7.0060   -2.4210    1.4340 O   0  0  0  0  0  0
    8.1460   -1.6890    1.2390 C   0  0  0  0  0  0
    9.4370   -2.4410    1.3550 C   0  0  0  0  0  0
   10.5660   -1.5720    1.9040 C   0  0  0  0  0  0
   11.4740   -2.1650    2.0610 H   0  0  0  0  0  0
   10.2990   -1.1520    2.8820 H   0  0  0  0  0  0
   10.8100   -0.7420    1.2320 H   0  0  0  0  0  0
    9.8260   -3.0560    0.0120 C   0  0  0  0  0  0
    9.0420   -3.7290   -0.3560 H   0  0  0  0  0  0
   10.7340   -3.6620    0.1080 H   0  0  0  0  0  0
    9.9990   -2.2890   -0.7510 H   0  0  0  0  0  0
    9.2310   -3.5080    2.2880 O   0  0  0  0  0  0
    8.3140   -3.8140    2.1550 H   0  0  0  0  0  0
    7.8140   -0.3810    0.9420 C   0  0  0  0  0  0
    8.5180    0.4120    0.7330 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 38  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 37 54  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 54  2  0  0  0
 43 44  1  0  0  0
 43 48  1  0  0  0
 43 52  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 54 55  1  0  0  0
M  END
> <s_m_entry_id>
135

> <s_m_entry_name>
CamMedNP_druglike.135

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   424.449

> <r_qp_dipole>
     2.895

> <r_qp_SASA>
   695.893

> <r_qp_FOSA>
   380.775

> <r_qp_FISA>
   144.071

> <r_qp_PISA>
   171.048

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1265.608

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0066230

> <r_qp_ACxDN^.5/SA>
   0.0101610

> <r_qp_glob>
   0.8131210

> <r_qp_QPpolrz>
    41.634

> <r_qp_QPlogPC16>
    12.665

> <r_qp_QPlogPoct>
    19.297

> <r_qp_QPlogPw>
     9.847

> <r_qp_QPlogPo/w>
     4.171

> <r_qp_QPlogS>
    -5.859

> <r_qp_CIQPlogS>
    -6.783

> <r_qp_QPlogHERG>
    -5.372

> <r_qp_QPPCaco>
   426.264

> <r_qp_QPlogBB>
    -1.311

> <r_qp_QPPMDCK>
   196.824

> <r_qp_QPlogKp>
    -2.900

> <r_qp_IP(eV)>
     8.820

> <r_qp_EA(eV)>
     0.740

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.728

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.654

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000739

$$$$
ETS_UY_003
                    3D
 Structure written by MMmdl.
 60 62  0  0  1  0            999 V2000
    1.4080    0.3250    0.6840 C   0  0  0  0  0  0
    0.5790    1.1320    1.4760 C   0  0  0  0  0  0
    0.9940    2.0550    1.8710 H   0  0  0  0  0  0
   -0.7410    0.7440    1.7530 C   0  0  0  0  0  0
   -1.5870    1.4620    2.5540 O   0  0  0  0  0  0
   -1.1160    2.6850    3.1080 C   0  0  0  0  0  0
   -1.9280    3.1160    3.7020 H   0  0  0  0  0  0
   -0.8640    3.4030    2.3200 H   0  0  0  0  0  0
   -0.2680    2.5140    3.7790 H   0  0  0  0  0  0
   -1.2180   -0.4610    1.2060 C   0  0  0  0  0  0
   -2.4660   -1.0200    1.3610 O   0  0  0  0  0  0
   -3.5540   -0.1240    1.5610 C   0  0  0  0  0  0
   -4.4710   -0.6550    1.2860 H   0  0  0  0  0  0
   -3.4850    0.7610    0.9190 H   0  0  0  0  0  0
   -3.6410    0.1470    2.6170 H   0  0  0  0  0  0
   -0.3560   -1.2600    0.4330 C   0  0  0  0  0  0
   -0.8300   -2.4470   -0.0690 O   0  0  0  0  0  0
   -1.7480   -2.5120    0.2630 H   0  0  0  0  0  0
    0.9540   -0.8750    0.1600 C   0  0  0  0  0  0
    1.7210   -1.7060   -0.6140 O   0  0  0  0  0  0
    3.0230   -1.3550   -0.8960 C   0  0  0  0  0  0
    3.5920   -0.1720   -0.4310 C   0  0  0  0  0  0
    2.7810    0.7230    0.3960 C   0  0  0  0  0  0
    3.2740    1.7660    0.8180 O   0  0  0  0  0  0
    3.7790   -2.2480   -1.6850 C   0  0  0  0  0  0
    3.1340   -3.5160   -2.2210 C   0  0  0  0  0  0
    3.1580   -3.4340   -3.3170 H   0  0  0  0  0  0
    2.0690   -3.5810   -1.9750 H   0  0  0  0  0  0
    3.7760   -4.8250   -1.8360 C   0  0  0  0  0  0
    3.9520   -5.4840   -2.6880 H   0  0  0  0  0  0
    4.1380   -5.2730   -0.6180 C   0  0  0  0  0  0
    3.9030   -4.5460    0.6750 C   0  0  0  0  0  0
    3.5670   -5.2450    1.4490 H   0  0  0  0  0  0
    3.1240   -3.7860    0.5960 H   0  0  0  0  0  0
    4.8280   -4.0730    1.0190 H   0  0  0  0  0  0
    4.8140   -6.6110   -0.4630 C   0  0  0  0  0  0
    5.7850   -6.4880    0.0280 H   0  0  0  0  0  0
    4.9900   -7.1040   -1.4250 H   0  0  0  0  0  0
    4.1980   -7.2800    0.1460 H   0  0  0  0  0  0
    5.1100   -1.8860   -1.9960 C   0  0  0  0  0  0
    5.6890   -0.6810   -1.5440 C   0  0  0  0  0  0
    4.9120    0.1660   -0.7480 C   0  0  0  0  0  0
    5.4630    1.3380   -0.2880 O   0  0  0  0  0  0
    4.7760    1.7980    0.2550 H   0  0  0  0  0  0
    5.9070   -2.6870   -2.7750 O   0  0  0  0  0  0
    5.5610   -3.5920   -2.7730 H   0  0  0  0  0  0
    8.9060   -0.3580   -0.0190 C   0  0  0  0  0  0
    9.8290   -1.1710    0.8500 C   0  0  0  0  0  0
    9.5900   -1.0160    1.9070 H   0  0  0  0  0  0
   10.8690   -0.8730    0.6800 H   0  0  0  0  0  0
    9.7550   -2.2450    0.6470 H   0  0  0  0  0  0
    8.9720    1.1240    0.2310 C   0  0  0  0  0  0
    9.9880    1.4900    0.0480 H   0  0  0  0  0  0
    8.7100    1.3400    1.2720 H   0  0  0  0  0  0
    8.2980    1.7070   -0.4000 H   0  0  0  0  0  0
    8.1040   -0.9620   -0.9170 C   0  0  0  0  0  0
    8.1490   -2.0480   -0.9980 H   0  0  0  0  0  0
    7.1260   -0.3320   -1.8750 C   0  0  0  0  0  0
    7.2420    0.7540   -1.9380 H   0  0  0  0  0  0
    7.3640   -0.6770   -2.8890 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  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 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 19  2  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 40  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  2  0  0  0
 41 58  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 47 48  1  0  0  0
 47 52  1  0  0  0
 47 56  2  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
M  END
> <s_m_entry_id>
136

> <s_m_entry_name>
CamMedNP_druglike.136

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   440.492

> <r_qp_dipole>
     5.815

> <r_qp_SASA>
   722.163

> <r_qp_FOSA>
   531.986

> <r_qp_FISA>
   117.603

> <r_qp_PISA>
    72.574

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1363.621

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0247980

> <r_qp_ACxDN^.5/SA>
   0.0102810

> <r_qp_glob>
   0.8234910

> <r_qp_QPpolrz>
    43.332

> <r_qp_QPlogPC16>
    12.659

> <r_qp_QPlogPoct>
    19.999

> <r_qp_QPlogPw>
     8.866

> <r_qp_QPlogPo/w>
     4.762

> <r_qp_QPlogS>
    -5.913

> <r_qp_CIQPlogS>
    -6.833

> <r_qp_QPlogHERG>
    -4.734

> <r_qp_QPPCaco>
   759.753

> <r_qp_QPlogBB>
    -1.135

> <r_qp_QPPMDCK>
   367.596

> <r_qp_QPlogKp>
    -2.567

> <r_qp_IP(eV)>
     8.719

> <r_qp_EA(eV)>
     0.946

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     0.866

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.250

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.001459

$$$$
PTA_UDS_102_1
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    1.4120    0.7340   -0.0970 C   0  0  0  0  0  0
    0.2240    1.4810   -0.1190 C   0  0  0  0  0  0
    0.2610    2.8540   -0.1880 O   0  0  0  0  0  0
    1.2160    3.1230   -0.2270 H   0  0  0  0  0  0
   -1.0150    0.8350   -0.0520 C   0  0  0  0  0  0
   -1.0850   -0.5650    0.0610 C   0  0  0  0  0  0
   -2.3980   -1.2900    0.1610 C   0  0  0  0  0  0
   -3.0740   -0.9780   -0.6410 H   0  0  0  0  0  0
   -2.8650   -1.0940    1.1320 H   0  0  0  0  0  0
   -2.2650   -2.3730    0.0650 H   0  0  0  0  0  0
    0.1140   -1.2960    0.0980 C   0  0  0  0  0  0
    0.0800   -2.3820    0.1910 H   0  0  0  0  0  0
    1.3530   -0.6480    0.0120 C   0  0  0  0  0  0
   -2.2420    1.6280   -0.0830 C   0  0  0  0  0  0
   -3.0280    1.7050    0.8480 O   0  0  0  0  0  0
   -2.3640    2.1700   -1.3200 O   0  0  0  0  0  0
   -3.5300    2.9740   -1.4890 C   0  0  0  0  0  0
   -3.5150    3.3880   -2.5010 H   0  0  0  0  0  0
   -3.5320    3.8040   -0.7750 H   0  0  0  0  0  0
   -4.4330    2.3660   -1.3760 H   0  0  0  0  0  0
    2.5910   -1.4360    0.0440 C   0  0  0  0  0  0
    2.5410   -2.6550    0.1660 O   0  0  0  0  0  0
    3.8900   -0.7530   -0.0760 C   0  0  0  0  0  0
    3.9660    0.6350   -0.2010 C   0  0  0  0  0  0
    2.7160    1.4200   -0.1820 C   0  0  0  0  0  0
    2.6770    2.6470   -0.2290 O   0  0  0  0  0  0
    5.0530   -1.5320   -0.0600 C   0  0  0  0  0  0
    4.9760   -2.6110    0.0480 H   0  0  0  0  0  0
    6.2980   -0.9200   -0.1870 C   0  0  0  0  0  0
    7.4320   -1.6840   -0.1680 O   0  0  0  0  0  0
    7.1890   -2.6190   -0.0610 H   0  0  0  0  0  0
    6.4130    0.4690   -0.3390 C   0  0  0  0  0  0
    7.7780    1.1060   -0.5200 C   0  0  0  0  0  0
    8.3060    1.6970    0.7600 C   0  0  0  0  0  0
    8.3630    0.9790    1.5800 H   0  0  0  0  0  0
    8.7140    2.9600    0.9960 C   0  0  0  0  0  0
    8.7380    4.0760   -0.0110 C   0  0  0  0  0  0
    8.4150    3.7740   -1.0090 H   0  0  0  0  0  0
    9.7550    4.4720   -0.1070 H   0  0  0  0  0  0
    8.0810    4.8890    0.3150 H   0  0  0  0  0  0
    9.2120    3.3550    2.3630 C   0  0  0  0  0  0
   10.2480    3.7040    2.3030 H   0  0  0  0  0  0
    9.1820    2.5240    3.0760 H   0  0  0  0  0  0
    8.5960    4.1640    2.7710 H   0  0  0  0  0  0
    7.7110    1.8370   -1.3320 H   0  0  0  0  0  0
    8.5040    0.3670   -0.8800 H   0  0  0  0  0  0
    5.2300    1.2380   -0.3230 C   0  0  0  0  0  0
    5.3080    2.6000   -0.4470 O   0  0  0  0  0  0
    6.1330    2.9130   -0.0420 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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  2  0  0  0
  5 14  1  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  2  0  0  0
 13 21  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
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 47  2  0  0  0
 33 34  1  0  0  0
 33 45  1  0  0  0
 33 46  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
M  END
> <s_m_entry_id>
137

> <s_m_entry_name>
CamMedNP_druglike.137

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   396.396

> <r_qp_dipole>
     5.712

> <r_qp_SASA>
   675.468

> <r_qp_FOSA>
   358.839

> <r_qp_FISA>
   207.041

> <r_qp_PISA>
   109.588

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1199.771

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0271980

> <r_qp_ACxDN^.5/SA>
   0.0092530

> <r_qp_glob>
   0.8083990

> <r_qp_QPpolrz>
    39.055

> <r_qp_QPlogPC16>
    11.834

> <r_qp_QPlogPoct>
    18.102

> <r_qp_QPlogPw>
     9.796

> <r_qp_QPlogPo/w>
     2.885

> <r_qp_QPlogS>
    -5.291

> <r_qp_CIQPlogS>
    -5.612

> <r_qp_QPlogHERG>
    -5.155

> <r_qp_QPPCaco>
   107.779

> <r_qp_QPlogBB>
    -1.910

> <r_qp_QPPMDCK>
    44.528

> <r_qp_QPlogKp>
    -4.373

> <r_qp_IP(eV)>
     9.441

> <r_qp_EA(eV)>
     1.706

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.391

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    80.214

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   138.513

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
8.6e-05

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    2.4780   -0.4890    2.8700 C   0  0  0  0  0  0
    2.6030   -1.4060    3.9400 C   0  0  0  0  0  0
    1.8700   -2.6170    3.8680 C   0  0  0  0  0  0
    2.0310   -3.5220    4.8900 O   0  0  0  0  0  0
    0.8040   -3.8250    5.5540 C   0  0  0  0  0  0
    1.0390   -4.0420    6.6000 H   0  0  0  0  0  0
    0.3510   -4.7220    5.1230 H   0  0  0  0  0  0
    0.0950   -2.9890    5.5380 H   0  0  0  0  0  0
    1.0700   -2.9110    2.7570 C   0  0  0  0  0  0
    0.4140   -4.1090    2.6790 O   0  0  0  0  0  0
   -0.0250   -4.1740    1.8150 H   0  0  0  0  0  0
    0.9520   -1.9980    1.7180 C   0  0  0  0  0  0
    0.3300   -2.2080    0.8530 H   0  0  0  0  0  0
    1.6530   -0.7910    1.7750 C   0  0  0  0  0  0
    1.4600    0.0260    0.6840 O   0  0  0  0  0  0
    2.1260    1.2200    0.6330 C   0  0  0  0  0  0
    2.9830    1.6580    1.6410 C   0  0  0  0  0  0
    3.1800    0.8040    2.8150 C   0  0  0  0  0  0
    3.9280    1.2330    3.6890 O   0  0  0  0  0  0
    1.9080    2.0130   -0.4960 C   0  0  0  0  0  0
    1.2420    1.6940   -1.2900 H   0  0  0  0  0  0
    2.5720    3.2220   -0.5770 C   0  0  0  0  0  0
    2.4440    4.1020   -1.6180 O   0  0  0  0  0  0
    3.5130    5.0720   -1.4030 C   0  0  2  0  0  0
    4.3570    4.7270   -2.0190 H   0  0  0  0  0  0
    3.4240    3.6650    0.4210 C   0  0  0  0  0  0
    3.6360    2.8930    1.5430 C   0  0  0  0  0  0
    4.4670    3.3560    2.5240 O   0  0  0  0  0  0
    4.4780    2.6650    3.2340 H   0  0  0  0  0  0
    3.5010   -1.1690    5.1430 C   0  0  0  0  0  0
    3.4290   -0.1280    5.4730 H   0  0  0  0  0  0
    3.1170   -1.7100    6.0130 H   0  0  0  0  0  0
    4.9410   -1.5150    4.8660 C   0  0  0  0  0  0
    5.4360   -0.8230    4.1840 H   0  0  0  0  0  0
    5.6710   -2.5340    5.3620 C   0  0  0  0  0  0
    5.1730   -3.5800    6.3190 C   0  0  0  0  0  0
    5.8000   -3.5950    7.2170 H   0  0  0  0  0  0
    5.2200   -4.5690    5.8510 H   0  0  0  0  0  0
    4.1460   -3.4220    6.6500 H   0  0  0  0  0  0
    7.1130   -2.7050    4.9580 C   0  0  0  0  0  0
    7.7620   -2.6520    5.8390 H   0  0  0  0  0  0
    7.4450   -1.9340    4.2550 H   0  0  0  0  0  0
    7.2580   -3.6780    4.4770 H   0  0  0  0  0  0
    3.9180    5.0180    0.0840 C   0  0  0  0  0  0
    4.9990    5.1260    0.2060 H   0  0  0  0  0  0
    3.4010    5.7640    0.6960 H   0  0  0  0  0  0
    3.0800    6.4770   -1.8930 C   0  0  0  0  0  0
    2.0230    6.9660   -1.0580 O   0  0  0  0  0  0
    1.7260    7.8220   -1.4130 H   0  0  0  0  0  0
    2.5540    6.4200   -3.3320 C   0  0  0  0  0  0
    1.6470    5.8080   -3.4000 H   0  0  0  0  0  0
    3.3040    6.0130   -4.0180 H   0  0  0  0  0  0
    2.2710    7.4190   -3.6840 H   0  0  0  0  0  0
    4.2440    7.4690   -1.7990 C   0  0  0  0  0  0
    5.1000    7.1420   -2.3980 H   0  0  0  0  0  0
    4.5720    7.6010   -0.7620 H   0  0  0  0  0  0
    3.9390    8.4620   -2.1490 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 30  1  0  0  0
  3  4  1  0  0  0
  3  9  2  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  1  0  0  0
  9 12  1  0  0  0
 10 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 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 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 47  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 28  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
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 47 54  1  0  0  0
 48 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
138

> <s_m_entry_name>
CamMedNP_druglike.138

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   426.465

> <r_qp_dipole>
     3.530

> <r_qp_SASA>
   709.049

> <r_qp_FOSA>
   442.152

> <r_qp_FISA>
   129.678

> <r_qp_PISA>
   137.220

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1289.120

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0096670

> <r_qp_ACxDN^.5/SA>
   0.0104710

> <r_qp_glob>
   0.8078870

> <r_qp_QPpolrz>
    42.252

> <r_qp_QPlogPC16>
    12.554

> <r_qp_QPlogPoct>
    19.549

> <r_qp_QPlogPw>
     9.797

> <r_qp_QPlogPo/w>
     4.276

> <r_qp_QPlogS>
    -6.009

> <r_qp_CIQPlogS>
    -6.599

> <r_qp_QPlogHERG>
    -5.295

> <r_qp_QPPCaco>
   583.668

> <r_qp_QPlogBB>
    -1.183

> <r_qp_QPPMDCK>
   276.441

> <r_qp_QPlogKp>
    -2.754

> <r_qp_IP(eV)>
     8.926

> <r_qp_EA(eV)>
     0.840

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.743

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.191

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000737

$$$$
ZTF_UY_133_1
                    3D
 Structure written by MMmdl.
 64 67  0  0  1  0            999 V2000
    1.2830    0.7900   -0.0320 C   0  0  0  0  0  0
    0.1420    1.6080   -0.1500 C   0  0  0  0  0  0
    0.2260    3.1080   -0.2900 C   0  0  0  0  0  0
    0.3030    3.5410   -1.7300 C   0  0  0  0  0  0
    1.2620    3.3280   -2.2010 H   0  0  0  0  0  0
   -0.6460    4.1480   -2.4700 C   0  0  0  0  0  0
   -2.0250    4.5100   -1.9910 C   0  0  0  0  0  0
   -2.1970    4.2930   -0.9360 H   0  0  0  0  0  0
   -2.7780    3.9620   -2.5670 H   0  0  0  0  0  0
   -2.2000    5.5830   -2.1310 H   0  0  0  0  0  0
   -0.3790    4.5060   -3.9090 C   0  0  0  0  0  0
   -0.4790    5.5870   -4.0550 H   0  0  0  0  0  0
   -1.0930    3.9980   -4.5640 H   0  0  0  0  0  0
    0.6280    4.2200   -4.2300 H   0  0  0  0  0  0
    1.1120    3.4870    0.2340 H   0  0  0  0  0  0
   -0.6110    3.5720    0.2410 H   0  0  0  0  0  0
   -1.0860    0.9650   -0.1800 C   0  0  0  0  0  0
   -1.2160   -0.4120   -0.0760 C   0  0  0  0  0  0
   -0.0940   -1.2140    0.0670 C   0  0  0  0  0  0
   -0.2370   -2.5630    0.1940 O   0  0  0  0  0  0
   -1.1740   -2.8090    0.2140 H   0  0  0  0  0  0
    1.1750   -0.6120    0.0800 C   0  0  0  0  0  0
    2.4240   -1.3980    0.2150 C   0  0  0  0  0  0
    2.4270   -2.6180    0.3230 O   0  0  0  0  0  0
    3.7060   -0.6430    0.2210 C   0  0  0  0  0  0
    5.0170   -1.3080    0.3350 C   0  0  0  0  0  0
    3.6340    0.6850    0.0880 C   0  0  0  0  0  0
    4.4980    1.3390    0.0570 H   0  0  0  0  0  0
    2.4970    1.4350   -0.0370 O   0  0  0  0  0  0
    5.3500   -2.3710   -0.5190 C   0  0  0  0  0  0
    4.6400   -2.7160   -1.2690 H   0  0  0  0  0  0
    6.5910   -3.0070   -0.4210 C   0  0  0  0  0  0
    6.8200   -3.8280   -1.0940 H   0  0  0  0  0  0
    7.5050   -2.5810    0.5380 C   0  0  0  0  0  0
    8.7270   -3.1730    0.6690 O   0  0  0  0  0  0
    8.7800   -3.9100    0.0380 H   0  0  0  0  0  0
    7.1950   -1.5330    1.3970 C   0  0  0  0  0  0
    7.9150   -1.2140    2.1450 H   0  0  0  0  0  0
    5.9540   -0.8990    1.2980 C   0  0  0  0  0  0
    5.7240   -0.0900    1.9880 H   0  0  0  0  0  0
   -2.2900    1.6140   -0.2970 O   0  0  0  0  0  0
   -3.2390    0.5600   -0.6270 C   0  0  2  0  0  0
   -3.2560    0.5170   -1.7280 H   0  0  0  0  0  0
   -4.6630    0.9530   -0.1300 C   0  0  0  0  0  0
   -5.0420    2.0730   -0.9630 O   0  0  0  0  0  0
   -6.2520    2.7550   -0.6570 C   0  0  0  0  0  0
   -6.4720    3.8340   -1.7100 C   0  0  0  0  0  0
   -7.6740    4.5400   -1.4370 O   0  0  0  0  0  0
   -7.7730    5.2120   -2.1330 H   0  0  0  0  0  0
   -6.5370    3.3870   -2.7080 H   0  0  0  0  0  0
   -5.6350    4.5400   -1.7160 H   0  0  0  0  0  0
   -6.1930    3.2280    0.3280 H   0  0  0  0  0  0
   -7.1060    2.0710   -0.6570 H   0  0  0  0  0  0
   -4.6410    1.3510    1.3550 C   0  0  0  0  0  0
   -5.6530    1.5370    1.7310 H   0  0  0  0  0  0
   -4.0760    2.2770    1.5090 H   0  0  0  0  0  0
   -4.2070    0.5700    1.9850 H   0  0  0  0  0  0
   -5.6370   -0.2130   -0.3630 C   0  0  0  0  0  0
   -5.7050   -0.4520   -1.4300 H   0  0  0  0  0  0
   -6.6500    0.0340   -0.0310 H   0  0  0  0  0  0
   -5.3350   -1.1150    0.1790 H   0  0  0  0  0  0
   -2.6610   -0.7580   -0.0830 C   0  0  0  0  0  0
   -2.9000   -1.5960   -0.7440 H   0  0  0  0  0  0
   -2.9860   -0.9840    0.9360 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 26 30  2  0  0  0
 26 39  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 62  1  0  0  0
 44 45  1  0  0  0
 44 54  1  0  0  0
 44 58  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 46 52  1  0  0  0
 46 53  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 47 51  1  0  0  0
 48 49  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 62 63  1  0  0  0
 62 64  1  0  0  0
M  END
> <s_m_entry_id>
139

> <s_m_entry_name>
CamMedNP_druglike.139

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   466.530

> <r_qp_dipole>
     4.824

> <r_qp_SASA>
   770.466

> <r_qp_FOSA>
   372.430

> <r_qp_FISA>
   180.892

> <r_qp_PISA>
   217.144

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1442.813

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0161310

> <r_qp_ACxDN^.5/SA>
   0.0113800

> <r_qp_glob>
   0.8014650

> <r_qp_QPpolrz>
    47.240

> <r_qp_QPlogPC16>
    14.910

> <r_qp_QPlogPoct>
    22.207

> <r_qp_QPlogPw>
    11.111

> <r_qp_QPlogPo/w>
     4.596

> <r_qp_QPlogS>
    -6.278

> <r_qp_CIQPlogS>
    -7.163

> <r_qp_QPlogHERG>
    -5.780

> <r_qp_QPPCaco>
   190.766

> <r_qp_QPlogBB>
    -1.917

> <r_qp_QPPMDCK>
    82.538

> <r_qp_QPlogKp>
    -3.128

> <r_qp_IP(eV)>
     8.799

> <r_qp_EA(eV)>
     0.368

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.847

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    94.672

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.158

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.000183

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 60 62  0  0  1  0            999 V2000
    1.8860    1.3890    0.8190 C   0  0  0  0  0  0
    0.7530    2.2160    0.9720 C   0  0  0  0  0  0
    0.8410    3.6610    1.4440 C   0  0  0  0  0  0
    1.0510    3.7930    2.9650 C   0  0  2  0  0  0
   -0.1490    3.4350    3.6540 O   0  0  0  0  0  0
   -0.0100    3.6580    4.5900 H   0  0  0  0  0  0
    1.8150    3.0860    3.3070 H   0  0  0  0  0  0
    1.4270    5.2030    3.3800 C   0  0  0  0  0  0
    0.4200    6.2950    3.1400 C   0  0  0  0  0  0
   -0.5240    6.0700    3.6480 H   0  0  0  0  0  0
    0.2220    6.4120    2.0710 H   0  0  0  0  0  0
    0.7690    7.2630    3.5160 H   0  0  0  0  0  0
    2.6170    5.4710    3.9440 C   0  0  0  0  0  0
    2.8920    6.4780    4.2410 H   0  0  0  0  0  0
    3.3540    4.6920    4.1140 H   0  0  0  0  0  0
   -0.0710    4.1980    1.1560 H   0  0  0  0  0  0
    1.6360    4.1680    0.8830 H   0  0  0  0  0  0
   -0.5170    1.6580    0.6850 C   0  0  0  0  0  0
   -1.6200    2.4770    0.8040 O   0  0  0  0  0  0
   -2.4560    2.0760    1.8900 C   0  0  0  0  0  0
   -2.8740    2.9810    2.3420 H   0  0  0  0  0  0
   -1.9190    1.5240    2.6700 H   0  0  0  0  0  0
   -3.2890    1.4750    1.5140 H   0  0  0  0  0  0
   -0.6670    0.3380    0.2200 C   0  0  0  0  0  0
   -1.9410   -0.0700   -0.0780 O   0  0  0  0  0  0
   -2.1150   -1.3880   -0.5810 C   0  0  0  0  0  0
   -3.1820   -1.5340   -0.7730 H   0  0  0  0  0  0
   -1.8050   -2.1350    0.1570 H   0  0  0  0  0  0
   -1.5850   -1.5230   -1.5290 H   0  0  0  0  0  0
    0.4700   -0.4540    0.0820 C   0  0  0  0  0  0
    0.4110   -1.4810   -0.2620 H   0  0  0  0  0  0
    1.7340    0.0660    0.3820 C   0  0  0  0  0  0
    2.7720   -0.8220    0.2020 O   0  0  0  0  0  0
    4.0470   -0.4020    0.4670 C   0  0  0  0  0  0
    4.3560    0.8750    0.9020 C   0  0  0  0  0  0
    3.2630    1.8320    1.0920 C   0  0  0  0  0  0
    3.5680    2.9570    1.4770 O   0  0  0  0  0  0
    5.0680   -1.3340    0.2810 C   0  0  0  0  0  0
    4.8180   -2.3340   -0.0590 H   0  0  0  0  0  0
    6.3940   -0.9700    0.5320 C   0  0  0  0  0  0
    7.3950   -1.8840    0.3460 O   0  0  0  0  0  0
    7.0200   -2.7330    0.0580 H   0  0  0  0  0  0
    6.7300    0.3210    0.9690 C   0  0  0  0  0  0
    8.1650    0.7010    1.2600 C   0  0  0  0  0  0
    8.5290    0.5130    2.7090 C   0  0  0  0  0  0
    8.0130    1.2020    3.3780 H   0  0  0  0  0  0
    9.4020   -0.3600    3.2490 C   0  0  0  0  0  0
   10.2010   -1.3780    2.4830 C   0  0  0  0  0  0
   10.0150   -1.3650    1.4080 H   0  0  0  0  0  0
    9.9650   -2.3860    2.8410 H   0  0  0  0  0  0
   11.2720   -1.2030    2.6310 H   0  0  0  0  0  0
    9.6400   -0.3810    4.7360 C   0  0  0  0  0  0
   10.6940   -0.1800    4.9540 H   0  0  0  0  0  0
    9.3810   -1.3620    5.1480 H   0  0  0  0  0  0
    9.0420    0.3690    5.2650 H   0  0  0  0  0  0
    8.3250    1.7560    0.9990 H   0  0  0  0  0  0
    8.8370    0.1630    0.5850 H   0  0  0  0  0  0
    5.6860    1.2390    1.1560 C   0  0  0  0  0  0
    5.9910    2.5050    1.5970 O   0  0  0  0  0  0
    5.1380    3.0060    1.6550 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 17  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 13  2  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  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
 24 30  1  0  0  0
 25 26  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  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 58  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 58  2  0  0  0
 44 45  1  0  0  0
 44 56  1  0  0  0
 44 57  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
M  END
> <s_m_entry_id>
140

> <s_m_entry_name>
CamMedNP_druglike.140

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   440.492

> <r_qp_dipole>
     5.157

> <r_qp_SASA>
   724.602

> <r_qp_FOSA>
   479.035

> <r_qp_FISA>
    89.500

> <r_qp_PISA>
   156.068

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1350.737

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0196870

> <r_qp_ACxDN^.5/SA>
   0.0121010

> <r_qp_glob>
   0.8155410

> <r_qp_QPpolrz>
    42.972

> <r_qp_QPlogPC16>
    12.952

> <r_qp_QPlogPoct>
    20.238

> <r_qp_QPlogPw>
     9.964

> <r_qp_QPlogPo/w>
     4.588

> <r_qp_QPlogS>
    -5.480

> <r_qp_CIQPlogS>
    -6.467

> <r_qp_QPlogHERG>
    -5.261

> <r_qp_QPPCaco>
  1403.383

> <r_qp_QPlogBB>
    -0.936

> <r_qp_QPPMDCK>
   713.559

> <r_qp_QPlogKp>
    -1.659

> <r_qp_IP(eV)>
     8.940

> <r_qp_EA(eV)>
     0.861

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.611

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.854

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.031943

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 60 62  0  0  1  0            999 V2000
    2.6770   -0.5270    2.4420 C   0  0  0  0  0  0
    2.7210   -1.2960    3.6260 C   0  0  0  0  0  0
    2.0090   -2.5210    3.6420 C   0  0  0  0  0  0
    2.0700   -3.2990    4.7790 O   0  0  0  0  0  0
    0.8610   -3.1870    5.5330 C   0  0  0  0  0  0
    1.0470   -3.6130    6.5230 H   0  0  0  0  0  0
    0.0500   -3.7560    5.0690 H   0  0  0  0  0  0
    0.5610   -2.1410    5.6680 H   0  0  0  0  0  0
    1.3100   -2.9990    2.5180 C   0  0  0  0  0  0
    0.7100   -4.2250    2.6430 O   0  0  0  0  0  0
    0.0450   -4.7560    1.5040 C   0  0  0  0  0  0
   -0.3470   -5.7410    1.7750 H   0  0  0  0  0  0
    0.7400   -4.8930    0.6680 H   0  0  0  0  0  0
   -0.8040   -4.1280    1.2150 H   0  0  0  0  0  0
    1.2790   -2.2140    1.3700 C   0  0  0  0  0  0
    0.7450   -2.5280    0.4780 H   0  0  0  0  0  0
    1.9540   -0.9890    1.3320 C   0  0  0  0  0  0
    1.8440   -0.3180    0.1340 O   0  0  0  0  0  0
    2.4850    0.8830   -0.0060 C   0  0  0  0  0  0
    3.2400    1.4650    0.9970 C   0  0  0  0  0  0
    3.3600    0.7670    2.2800 C   0  0  0  0  0  0
    4.0300    1.3180    3.1480 O   0  0  0  0  0  0
    2.3530    1.5300   -1.2350 C   0  0  0  0  0  0
    1.7620    1.0650   -2.0190 H   0  0  0  0  0  0
    2.9810    2.7620   -1.4430 C   0  0  0  0  0  0
    2.8520    3.3900   -2.6510 O   0  0  0  0  0  0
    2.2210    2.9060   -3.2080 H   0  0  0  0  0  0
    3.7500    3.3690   -0.4390 C   0  0  0  0  0  0
    3.8720    2.6980    0.7860 C   0  0  0  0  0  0
    4.6240    3.2780    1.7800 O   0  0  0  0  0  0
    4.5900    2.6680    2.5610 H   0  0  0  0  0  0
    3.5200   -0.8900    4.8530 C   0  0  0  0  0  0
    3.3990    0.1810    5.0490 H   0  0  0  0  0  0
    3.0860   -1.3360    5.7530 H   0  0  0  0  0  0
    4.9840   -1.2230    4.7290 C   0  0  0  0  0  0
    5.5200   -0.5860    4.0260 H   0  0  0  0  0  0
    5.6900   -2.1670    5.3820 C   0  0  0  0  0  0
    5.1340   -3.1290    6.3940 C   0  0  0  0  0  0
    4.0790   -2.9680    6.6210 H   0  0  0  0  0  0
    5.6830   -3.0400    7.3370 H   0  0  0  0  0  0
    5.2400   -4.1570    6.0310 H   0  0  0  0  0  0
    7.1640   -2.3360    5.1180 C   0  0  0  0  0  0
    7.3700   -3.3460    4.7500 H   0  0  0  0  0  0
    7.7350   -2.1770    6.0390 H   0  0  0  0  0  0
    7.5380   -1.6280    4.3700 H   0  0  0  0  0  0
    4.4170    4.7150   -0.6470 C   0  0  0  0  0  0
    4.4650    4.9440   -1.7180 H   0  0  0  0  0  0
    5.4600    4.6290   -0.3130 H   0  0  0  0  0  0
    3.7020    5.8530    0.1050 C   0  0  2  0  0  0
    2.4870    6.1880   -0.5670 O   0  0  0  0  0  0
    2.1200    6.9640   -0.1100 H   0  0  0  0  0  0
    3.4160    5.5220    1.1110 H   0  0  0  0  0  0
    4.5520    7.1060    0.2040 C   0  0  0  0  0  0
    4.9090    7.8090   -1.0770 C   0  0  0  0  0  0
    4.0060    8.1050   -1.6210 H   0  0  0  0  0  0
    5.5070    7.1580   -1.7220 H   0  0  0  0  0  0
    5.4940    8.7170   -0.8970 H   0  0  0  0  0  0
    4.9710    7.5740    1.3930 C   0  0  0  0  0  0
    5.5790    8.4710    1.4680 H   0  0  0  0  0  0
    4.7240    7.0700    2.3220 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3  9  2  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  1  0  0  0
  9 15  1  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  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  2  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
 28 46  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  1  0  0  0
 49 52  1  0  0  0
 49 53  1  0  0  0
 50 51  1  0  0  0
 53 54  1  0  0  0
 53 58  2  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
M  END
> <s_m_entry_id>
141

> <s_m_entry_name>
CamMedNP_druglike.141

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   440.492

> <r_qp_dipole>
     5.095

> <r_qp_SASA>
   736.523

> <r_qp_FOSA>
   470.552

> <r_qp_FISA>
   114.524

> <r_qp_PISA>
   151.447

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1364.212

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0190250

> <r_qp_ACxDN^.5/SA>
   0.0119050

> <r_qp_glob>
   0.8076690

> <r_qp_QPpolrz>
    43.467

> <r_qp_QPlogPC16>
    13.241

> <r_qp_QPlogPoct>
    20.489

> <r_qp_QPlogPw>
    10.131

> <r_qp_QPlogPo/w>
     4.489

> <r_qp_QPlogS>
    -5.687

> <r_qp_CIQPlogS>
    -6.467

> <r_qp_QPlogHERG>
    -5.366

> <r_qp_QPPCaco>
   812.585

> <r_qp_QPlogBB>
    -1.210

> <r_qp_QPPMDCK>
   395.302

> <r_qp_QPlogKp>
    -2.137

> <r_qp_IP(eV)>
     8.943

> <r_qp_EA(eV)>
     0.852

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.642

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.257

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.006616

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 60 62  0  0  1  0            999 V2000
    2.7260   -0.5420    2.5060 C   0  0  0  0  0  0
    2.7750   -1.2950    3.6980 C   0  0  0  0  0  0
    2.0620   -2.5190    3.7340 C   0  0  0  0  0  0
    2.1250   -3.2820    4.8810 O   0  0  0  0  0  0
    0.9190   -3.1570    5.6370 C   0  0  0  0  0  0
    1.1080   -3.5710    6.6320 H   0  0  0  0  0  0
    0.1060   -3.7320    5.1840 H   0  0  0  0  0  0
    0.6220   -2.1090    5.7590 H   0  0  0  0  0  0
    1.3580   -3.0110    2.6180 C   0  0  0  0  0  0
    0.7580   -4.2350    2.7620 O   0  0  0  0  0  0
    0.0880   -4.7800    1.6320 C   0  0  0  0  0  0
   -0.3050   -5.7610    1.9180 H   0  0  0  0  0  0
    0.7800   -4.9300    0.7960 H   0  0  0  0  0  0
   -0.7610   -4.1550    1.3380 H   0  0  0  0  0  0
    1.3240   -2.2420    1.4600 C   0  0  0  0  0  0
    0.7860   -2.5680    0.5740 H   0  0  0  0  0  0
    1.9990   -1.0170    1.4040 C   0  0  0  0  0  0
    1.8850   -0.3620    0.1970 O   0  0  0  0  0  0
    2.5230    0.8380    0.0410 C   0  0  0  0  0  0
    3.2810    1.4330    1.0340 C   0  0  0  0  0  0
    3.4070    0.7500    2.3240 C   0  0  0  0  0  0
    4.0820    1.3120    3.1830 O   0  0  0  0  0  0
    2.3850    1.4710   -1.1950 C   0  0  0  0  0  0
    1.7930    0.9950   -1.9710 H   0  0  0  0  0  0
    3.0090    2.7020   -1.4200 C   0  0  0  0  0  0
    2.8750    3.3160   -2.6350 O   0  0  0  0  0  0
    2.2440    2.8240   -3.1840 H   0  0  0  0  0  0
    3.7800    3.3230   -0.4250 C   0  0  0  0  0  0
    3.9090    2.6660    0.8060 C   0  0  0  0  0  0
    4.6630    3.2590    1.7910 O   0  0  0  0  0  0
    4.6350    2.6580    2.5790 H   0  0  0  0  0  0
    3.5780   -0.8740    4.9170 C   0  0  0  0  0  0
    3.4580    0.1990    5.1000 H   0  0  0  0  0  0
    3.1500   -1.3090    5.8240 H   0  0  0  0  0  0
    5.0420   -1.2080    4.7900 C   0  0  0  0  0  0
    5.5760   -0.5780    4.0780 H   0  0  0  0  0  0
    5.7510   -2.1460    5.4490 C   0  0  0  0  0  0
    5.1990   -3.0980    6.4730 C   0  0  0  0  0  0
    4.1460   -2.9340    6.7040 H   0  0  0  0  0  0
    5.7520   -2.9990    7.4140 H   0  0  0  0  0  0
    5.3030   -4.1300    6.1210 H   0  0  0  0  0  0
    7.2240   -2.3170    5.1810 C   0  0  0  0  0  0
    7.4280   -3.3310    4.8210 H   0  0  0  0  0  0
    7.7980   -2.1510    6.0980 H   0  0  0  0  0  0
    7.5950   -1.6170    4.4250 H   0  0  0  0  0  0
    4.4420    4.6690   -0.6500 C   0  0  0  0  0  0
    4.4840    4.8870   -1.7240 H   0  0  0  0  0  0
    5.4860    4.5900   -0.3200 H   0  0  0  0  0  0
    3.7260    5.8110    0.0930 C   0  0  2  0  0  0
    2.5060    6.1360   -0.5770 O   0  0  0  0  0  0
    2.1390    6.9150   -0.1260 H   0  0  0  0  0  0
    3.4440    5.4900    1.1030 H   0  0  0  0  0  0
    4.5710    7.0680    0.1760 C   0  0  0  0  0  0
    4.9200    7.7600   -1.1140 C   0  0  0  0  0  0
    4.0140    8.0480   -1.6560 H   0  0  0  0  0  0
    5.5170    7.1040   -1.7550 H   0  0  0  0  0  0
    5.5030    8.6720   -0.9440 H   0  0  0  0  0  0
    4.9930    7.5500    1.3580 C   0  0  0  0  0  0
    5.5980    8.4500    1.4220 H   0  0  0  0  0  0
    4.7520    7.0540    2.2940 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3  9  2  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  1  0  0  0
  9 15  1  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  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  2  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
 28 46  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  1  0  0  0
 49 52  1  0  0  0
 49 53  1  0  0  0
 50 51  1  0  0  0
 53 54  1  0  0  0
 53 58  2  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
M  END
> <s_m_entry_id>
142

> <s_m_entry_name>
CamMedNP_druglike.142

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   440.492

> <r_qp_dipole>
     5.101

> <r_qp_SASA>
   738.512

> <r_qp_FOSA>
   472.401

> <r_qp_FISA>
   114.538

> <r_qp_PISA>
   151.573

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1364.855

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0190660

> <r_qp_ACxDN^.5/SA>
   0.0118730

> <r_qp_glob>
   0.8057470

> <r_qp_QPpolrz>
    43.494

> <r_qp_QPlogPC16>
    13.254

> <r_qp_QPlogPoct>
    20.490

> <r_qp_QPlogPw>
    10.137

> <r_qp_QPlogPo/w>
     4.492

> <r_qp_QPlogS>
    -5.721

> <r_qp_CIQPlogS>
    -6.467

> <r_qp_QPlogHERG>
    -5.398

> <r_qp_QPPCaco>
   812.344

> <r_qp_QPlogBB>
    -1.215

> <r_qp_QPPMDCK>
   395.175

> <r_qp_QPlogKp>
    -2.136

> <r_qp_IP(eV)>
     8.944

> <r_qp_EA(eV)>
     0.854

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.642

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.269

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.006113

$$$$
AN_UY_015_1
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.3420    0.4720   -0.9570 C   0  0  0  0  0  0
    0.2310    1.0430   -1.5800 C   0  0  0  0  0  0
    0.3640    1.8980   -2.2350 H   0  0  0  0  0  0
   -1.0300    0.5020   -1.3460 C   0  0  0  0  0  0
   -2.1470    1.0260   -1.9260 O   0  0  0  0  0  0
   -1.8960    1.7820   -2.4820 H   0  0  0  0  0  0
   -1.1920   -0.5970   -0.5050 C   0  0  0  0  0  0
   -2.1830   -1.0080   -0.3340 H   0  0  0  0  0  0
   -0.0790   -1.1660    0.1140 C   0  0  0  0  0  0
   -0.2050   -2.0240    0.7710 H   0  0  0  0  0  0
    1.1890   -0.6240   -0.1150 C   0  0  0  0  0  0
    2.3760   -1.1930    0.5290 C   0  0  0  0  0  0
    2.2780   -2.1650    1.2700 O   0  0  0  0  0  0
    3.6770   -0.5330    0.2460 C   0  0  0  0  0  0
    4.7900   -1.0360    0.8930 O   0  0  0  0  0  0
    5.5590   -0.4700    0.7150 H   0  0  0  0  0  0
    3.6840    0.5110   -0.6040 C   0  0  0  0  0  0
    4.9100    1.2360   -0.9730 C   0  0  0  0  0  0
    2.5600    1.0400   -1.2170 O   0  0  0  0  0  0
    5.9540    0.5910   -1.6520 C   0  0  0  0  0  0
    5.8630   -0.4620   -1.9170 H   0  0  0  0  0  0
    7.1230    1.2740   -2.0130 C   0  0  0  0  0  0
    8.0310    0.4770   -2.6520 O   0  0  0  0  0  0
    9.2810    1.0420   -3.0190 C   0  0  0  0  0  0
    9.8780    0.2480   -3.4800 H   0  0  0  0  0  0
    9.8330    1.3930   -2.1420 H   0  0  0  0  0  0
    9.1560    1.8280   -3.7700 H   0  0  0  0  0  0
    7.2220    2.6310   -1.6970 C   0  0  0  0  0  0
    8.3260    3.3790   -2.0210 O   0  0  0  0  0  0
    8.1260    4.2780   -1.6910 H   0  0  0  0  0  0
    6.1780    3.2990   -1.0310 C   0  0  0  0  0  0
    6.4170    4.6320   -0.7970 O   0  0  0  0  0  0
    5.3750    5.3670   -0.1620 C   0  0  0  0  0  0
    5.7100    6.4040   -0.0660 H   0  0  0  0  0  0
    5.1820    4.9850    0.8460 H   0  0  0  0  0  0
    4.4640    5.3660   -0.7700 H   0  0  0  0  0  0
    5.0270    2.5990   -0.6690 C   0  0  0  0  0  0
    4.2070    3.0900   -0.1530 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 17  2  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 37  1  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
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 37  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
143

> <s_m_entry_name>
CamMedNP_druglike.143

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   330.293

> <r_qp_dipole>
     7.752

> <r_qp_SASA>
   560.123

> <r_qp_FOSA>
   180.206

> <r_qp_FISA>
   175.989

> <r_qp_PISA>
   203.928

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   965.623

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0622290

> <r_qp_ACxDN^.5/SA>
   0.0193270

> <r_qp_glob>
   0.8435020

> <r_qp_QPpolrz>
    31.227

> <r_qp_QPlogPC16>
    10.509

> <r_qp_QPlogPoct>
    18.850

> <r_qp_QPlogPw>
    13.098

> <r_qp_QPlogPo/w>
     1.529

> <r_qp_QPlogS>
    -3.472

> <r_qp_CIQPlogS>
    -4.333

> <r_qp_QPlogHERG>
    -5.037

> <r_qp_QPPCaco>
   212.323

> <r_qp_QPlogBB>
    -1.387

> <r_qp_QPPMDCK>
    92.665

> <r_qp_QPlogKp>
    -3.565

> <r_qp_IP(eV)>
     8.991

> <r_qp_EA(eV)>
     0.671

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.179

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.550

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   111.482

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.030354

$$$$
PTA_UDS_149
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.3980    0.7060   -0.0840 C   0  0  0  0  0  0
    0.1950    1.4080   -0.1530 C   0  0  0  0  0  0
    0.1600    2.3990   -0.5960 H   0  0  0  0  0  0
   -0.9690    0.8290    0.3510 C   0  0  0  0  0  0
   -2.1220    1.5530    0.2640 O   0  0  0  0  0  0
   -2.8510    1.0390    0.6500 H   0  0  0  0  0  0
   -0.9520   -0.4430    0.9220 C   0  0  0  0  0  0
   -1.8530   -0.9020    1.3150 H   0  0  0  0  0  0
    0.2530   -1.1360    0.9850 C   0  0  0  0  0  0
    0.2420   -2.3850    1.5490 O   0  0  0  0  0  0
    1.1660   -2.7350    1.5100 H   0  0  0  0  0  0
    1.4250   -0.5600    0.4860 C   0  0  0  0  0  0
    2.6970   -1.2760    0.5500 C   0  0  0  0  0  0
    2.7220   -2.4120    1.0190 O   0  0  0  0  0  0
    3.8900   -0.5730    0.0350 C   0  0  0  0  0  0
    5.1280   -1.2190    0.1360 O   0  0  0  0  0  0
    3.7300    0.6440   -0.5140 C   0  0  0  0  0  0
    4.8560    1.4270   -1.0530 C   0  0  0  0  0  0
    2.5160    1.3130   -0.5940 O   0  0  0  0  0  0
    5.7100    0.9080   -2.0370 C   0  0  0  0  0  0
    5.5640   -0.0970   -2.4260 H   0  0  0  0  0  0
    6.7610    1.6790   -2.5440 C   0  0  0  0  0  0
    7.4200    1.2720   -3.3060 H   0  0  0  0  0  0
    6.9580    2.9730   -2.0740 C   0  0  0  0  0  0
    7.9930    3.6920   -2.5990 O   0  0  0  0  0  0
    8.0080    4.5670   -2.1780 H   0  0  0  0  0  0
    6.1190    3.5110   -1.1040 C   0  0  0  0  0  0
    6.2580    4.5220   -0.7320 H   0  0  0  0  0  0
    5.0690    2.7380   -0.5970 C   0  0  0  0  0  0
    4.4180    3.1680    0.1620 H   0  0  0  0  0  0
    5.6380   -1.1300    1.4070 C   0  0  0  0  0  0
    6.9300   -1.8880    1.4740 C   0  0  0  0  0  0
    7.3180   -1.8530    2.4960 H   0  0  0  0  0  0
    7.6630   -1.4310    0.8050 H   0  0  0  0  0  0
    6.7600   -2.9340    1.2050 H   0  0  0  0  0  0
    5.1510   -0.5200    2.3510 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 29  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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 36  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
M  END
> <s_m_entry_id>
144

> <s_m_entry_name>
CamMedNP_druglike.144

> <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>
-2

> <r_qp_mol_MW>
   328.278

> <r_qp_dipole>
     4.193

> <r_qp_SASA>
   553.439

> <r_qp_FOSA>
    88.574

> <r_qp_FISA>
   217.449

> <r_qp_PISA>
   247.416

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   957.760

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0183590

> <r_qp_ACxDN^.5/SA>
   0.0159710

> <r_qp_glob>
   0.8490500

> <r_qp_QPpolrz>
    31.970

> <r_qp_QPlogPC16>
    10.823

> <r_qp_QPlogPoct>
    17.380

> <r_qp_QPlogPw>
    12.416

> <r_qp_QPlogPo/w>
     1.393

> <r_qp_QPlogS>
    -3.574

> <r_qp_CIQPlogS>
    -4.353

> <r_qp_QPlogHERG>
    -5.154

> <r_qp_QPPCaco>
    85.868

> <r_qp_QPlogBB>
    -1.689

> <r_qp_QPPMDCK>
    34.829

> <r_qp_QPlogKp>
    -4.271

> <r_qp_IP(eV)>
     9.275

> <r_qp_EA(eV)>
     0.926

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.120

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.715

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   131.052

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.004681

$$$$
ZTF_UY_166
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.3350    0.5280   -0.7130 C   0  0  0  0  0  0
    0.1830    1.1680   -1.1770 C   0  0  0  0  0  0
    0.2750    2.0810   -1.7580 H   0  0  0  0  0  0
   -1.0600    0.6210   -0.8850 C   0  0  0  0  0  0
   -2.2150    1.2080   -1.3120 O   0  0  0  0  0  0
   -1.9980    2.0160   -1.8080 H   0  0  0  0  0  0
   -1.1660   -0.5490   -0.1400 C   0  0  0  0  0  0
   -2.1540   -0.9480    0.0700 H   0  0  0  0  0  0
   -0.0100   -1.1840    0.3210 C   0  0  0  0  0  0
   -0.1370   -2.3300    1.0540 O   0  0  0  0  0  0
   -1.0750   -2.5590    1.1540 H   0  0  0  0  0  0
    1.2510   -0.6500    0.0370 C   0  0  0  0  0  0
    2.5090   -1.2610    0.4910 C   0  0  0  0  0  0
    2.5780   -2.2940    1.1430 O   0  0  0  0  0  0
    3.7550   -0.5670    0.1280 C   0  0  0  0  0  0
    4.6750   -1.0070    0.4920 H   0  0  0  0  0  0
    3.7010    0.5530   -0.5980 C   0  0  0  0  0  0
    4.9160    1.3020   -0.9700 C   0  0  0  0  0  0
    2.5250    1.1310   -1.0380 O   0  0  0  0  0  0
    6.0720    0.6500   -1.4280 C   0  0  0  0  0  0
    6.0890   -0.4350   -1.5200 H   0  0  0  0  0  0
    7.2240    1.3610   -1.7930 C   0  0  0  0  0  0
    8.2450    0.5500   -2.2080 O   0  0  0  0  0  0
    9.4850    1.1510   -2.5500 C   0  0  0  0  0  0
   10.1780    0.3470   -2.8170 H   0  0  0  0  0  0
    9.9200    1.6820   -1.6970 H   0  0  0  0  0  0
    9.3850    1.7950   -3.4290 H   0  0  0  0  0  0
    7.2000    2.7530   -1.7020 C   0  0  0  0  0  0
    8.2790    3.5290   -2.0450 O   0  0  0  0  0  0
    7.9860    4.4490   -1.8860 H   0  0  0  0  0  0
    6.0510    3.4290   -1.2550 C   0  0  0  0  0  0
    6.1750    4.7980   -1.2230 O   0  0  0  0  0  0
    5.0320    5.5330   -0.7970 C   0  0  0  0  0  0
    5.2860    6.5960   -0.8370 H   0  0  0  0  0  0
    4.7710    5.2910    0.2390 H   0  0  0  0  0  0
    4.1830    5.3680   -1.4700 H   0  0  0  0  0  0
    4.9170    2.7030   -0.8930 C   0  0  0  0  0  0
    4.0210    3.2060   -0.5400 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 37  1  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
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 37  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
145

> <s_m_entry_name>
CamMedNP_druglike.145

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   330.293

> <r_qp_dipole>
     7.443

> <r_qp_SASA>
   558.328

> <r_qp_FOSA>
   179.247

> <r_qp_FISA>
   178.267

> <r_qp_PISA>
   200.814

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   963.724

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0574860

> <r_qp_ACxDN^.5/SA>
   0.0132980

> <r_qp_glob>
   0.8451050

> <r_qp_QPpolrz>
    31.122

> <r_qp_QPlogPC16>
    10.263

> <r_qp_QPlogPoct>
    16.765

> <r_qp_QPlogPw>
    10.639

> <r_qp_QPlogPo/w>
     2.017

> <r_qp_QPlogS>
    -3.761

> <r_qp_CIQPlogS>
    -4.751

> <r_qp_QPlogHERG>
    -4.996

> <r_qp_QPPCaco>
   202.018

> <r_qp_QPlogBB>
    -1.402

> <r_qp_QPPMDCK>
    87.813

> <r_qp_QPlogKp>
    -3.618

> <r_qp_IP(eV)>
     8.962

> <r_qp_EA(eV)>
     0.640

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.006

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.018

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.205

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.013826

$$$$
PTA_UDS_160
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.6510    1.2250   -0.3760 C   0  0  0  0  0  0
    0.6320    2.1080   -0.0270 C   0  0  0  0  0  0
    0.8500    3.1700    0.0490 H   0  0  0  0  0  0
   -0.6510    1.6140    0.2200 C   0  0  0  0  0  0
   -1.6560    2.4800    0.5630 O   0  0  0  0  0  0
   -1.3120    3.3870    0.6000 H   0  0  0  0  0  0
   -0.9400    0.2430    0.1080 C   0  0  0  0  0  0
   -2.2290   -0.1270    0.3970 O   0  0  0  0  0  0
   -2.7740   -1.1550   -0.4220 C   0  0  0  0  0  0
   -3.8600   -1.0200   -0.4410 H   0  0  0  0  0  0
   -2.5760   -2.1370    0.0170 H   0  0  0  0  0  0
   -2.4180   -1.1020   -1.4570 H   0  0  0  0  0  0
    0.0990   -0.6360   -0.2230 C   0  0  0  0  0  0
   -0.1330   -1.9900   -0.2820 O   0  0  0  0  0  0
    0.7140   -2.4350   -0.5360 H   0  0  0  0  0  0
    1.3880   -0.1350   -0.4680 C   0  0  0  0  0  0
    2.4900   -1.0360   -0.8180 C   0  0  0  0  0  0
    2.2530   -2.2390   -0.9040 O   0  0  0  0  0  0
    3.8240   -0.4310   -1.0500 C   0  0  0  0  0  0
    4.8890   -1.2400   -1.4080 O   0  0  0  0  0  0
    5.2700   -2.1210   -0.3540 C   0  0  0  0  0  0
    6.2450   -2.5470   -0.6120 H   0  0  0  0  0  0
    4.5620   -2.9480   -0.2520 H   0  0  0  0  0  0
    5.3750   -1.5860    0.5970 H   0  0  0  0  0  0
    3.9280    0.9080   -0.9640 C   0  0  0  0  0  0
    5.1970    1.6240   -1.2040 C   0  0  0  0  0  0
    2.8910    1.7580   -0.6110 O   0  0  0  0  0  0
    5.9190    1.4620   -2.3970 C   0  0  0  0  0  0
    5.5620    0.7860   -3.1710 H   0  0  0  0  0  0
    7.1060    2.1680   -2.6120 C   0  0  0  0  0  0
    7.5750    3.0450   -1.6400 C   0  0  0  0  0  0
    8.7360    3.7160   -1.8930 O   0  0  0  0  0  0
    8.9400    4.2830   -1.1320 H   0  0  0  0  0  0
    6.8750    3.2270   -0.4520 C   0  0  0  0  0  0
    7.2300    3.9110    0.3130 H   0  0  0  0  0  0
    5.6860    2.5200   -0.2380 C   0  0  0  0  0  0
    5.1450    2.6720    0.6930 H   0  0  0  0  0  0
    7.6600    2.0360   -3.5380 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  1 27  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 16  2  0  0  0
 14 15  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 25  2  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  1  0  0  0
 26 28  2  0  0  0
 26 36  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  2  0  0  0
 30 38  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
146

> <s_m_entry_name>
CamMedNP_druglike.146

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   330.293

> <r_qp_dipole>
     6.297

> <r_qp_SASA>
   554.466

> <r_qp_FOSA>
   168.835

> <r_qp_FISA>
   161.793

> <r_qp_PISA>
   223.837

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   960.562

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0412810

> <r_qp_ACxDN^.5/SA>
   0.0133910

> <r_qp_glob>
   0.8491290

> <r_qp_QPpolrz>
    31.215

> <r_qp_QPlogPC16>
    10.292

> <r_qp_QPlogPoct>
    16.543

> <r_qp_QPlogPw>
    10.674

> <r_qp_QPlogPo/w>
     2.142

> <r_qp_QPlogS>
    -3.697

> <r_qp_CIQPlogS>
    -4.751

> <r_qp_QPlogHERG>
    -5.041

> <r_qp_QPPCaco>
   289.479

> <r_qp_QPlogBB>
    -1.234

> <r_qp_QPPMDCK>
   129.545

> <r_qp_QPlogKp>
    -3.233

> <r_qp_IP(eV)>
     8.877

> <r_qp_EA(eV)>
     0.925

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.001

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.543

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   106.618

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.038848

$$$$
ZTF_UY_141_1
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.5430    0.7210    0.1180 C   0  0  0  0  0  0
    0.5680    1.5880   -0.3820 C   0  0  0  0  0  0
    0.8070    2.6370   -0.5410 H   0  0  0  0  0  0
   -0.7120    1.1200   -0.6770 C   0  0  0  0  0  0
   -1.5700    2.0710   -1.1540 O   0  0  0  0  0  0
   -2.9010    1.6600   -1.4430 C   0  0  0  0  0  0
   -3.4520    2.5360   -1.7960 H   0  0  0  0  0  0
   -3.4040    1.2900   -0.5440 H   0  0  0  0  0  0
   -2.9170    0.9120   -2.2420 H   0  0  0  0  0  0
   -1.0080   -0.2280   -0.4740 C   0  0  0  0  0  0
   -1.9940   -0.6180   -0.7000 H   0  0  0  0  0  0
   -0.0260   -1.0970    0.0280 C   0  0  0  0  0  0
   -0.3560   -2.4120    0.2120 O   0  0  0  0  0  0
   -1.2760   -2.5730   -0.0520 H   0  0  0  0  0  0
    1.2580   -0.6280    0.3310 C   0  0  0  0  0  0
    2.3340   -1.4880    0.8670 C   0  0  0  0  0  0
    2.1810   -2.6870    1.0680 O   0  0  0  0  0  0
    3.6380   -0.8320    1.1600 C   0  0  0  0  0  0
    4.7960   -1.5730    1.6980 C   0  0  0  0  0  0
    3.7460    0.4720    0.8830 C   0  0  0  0  0  0
    4.6480    1.0500    1.0430 H   0  0  0  0  0  0
    2.7670    1.2830    0.3730 O   0  0  0  0  0  0
    5.2860   -2.6870    0.9970 C   0  0  0  0  0  0
    4.7980   -3.0020    0.0760 H   0  0  0  0  0  0
    6.3950   -3.4120    1.4650 C   0  0  0  0  0  0
    7.0320   -3.0020    2.6380 C   0  0  0  0  0  0
    8.1290   -3.6230    3.1720 O   0  0  0  0  0  0
    6.5460   -1.9100    3.3580 C   0  0  0  0  0  0
    7.0490   -1.6220    4.2760 H   0  0  0  0  0  0
    5.4380   -1.2030    2.8890 C   0  0  0  0  0  0
    4.9700   -0.1310    3.6040 O   0  0  0  0  0  0
    5.5020   -0.0240    4.4090 H   0  0  0  0  0  0
    6.8960   -4.5930    0.6880 C   0  0  0  0  0  0
    7.4220   -4.2440   -0.2090 H   0  0  0  0  0  0
    6.0570   -5.2040    0.3350 H   0  0  0  0  0  0
    8.8100   -4.5820    2.3380 C   0  0  0  0  0  0
    9.6160   -5.4630    3.3090 C   0  0  0  0  0  0
    8.9470   -6.0040    3.9880 H   0  0  0  0  0  0
   10.2650   -4.8490    3.9450 H   0  0  0  0  0  0
   10.2420   -6.1910    2.7850 H   0  0  0  0  0  0
    9.8120   -3.8360    1.4380 C   0  0  0  0  0  0
   10.5010   -3.2360    2.0440 H   0  0  0  0  0  0
    9.3120   -3.1300    0.7680 H   0  0  0  0  0  0
   10.4040   -4.5280    0.8300 H   0  0  0  0  0  0
    7.8120   -5.4600    1.5480 C   0  0  2  0  0  0
    7.1820   -6.0220    2.2520 H   0  0  0  0  0  0
    8.4700   -6.4010    0.7000 O   0  0  0  0  0  0
    8.8430   -7.1040    1.2600 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 23  2  0  0  0
 19 30  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  2  0  0  0
 25 33  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 45  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
147

> <s_m_entry_name>
CamMedNP_druglike.147

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   384.385

> <r_qp_dipole>
     1.295

> <r_qp_SASA>
   626.791

> <r_qp_FOSA>
   279.406

> <r_qp_FISA>
   155.069

> <r_qp_PISA>
   192.316

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.151

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0014900

> <r_qp_ACxDN^.5/SA>
   0.0139890

> <r_qp_glob>
   0.8351670

> <r_qp_QPpolrz>
    37.541

> <r_qp_QPlogPC16>
    11.579

> <r_qp_QPlogPoct>
    18.639

> <r_qp_QPlogPw>
    11.524

> <r_qp_QPlogPo/w>
     2.795

> <r_qp_QPlogS>
    -4.630

> <r_qp_CIQPlogS>
    -5.512

> <r_qp_QPlogHERG>
    -5.116

> <r_qp_QPPCaco>
   335.256

> <r_qp_QPlogBB>
    -1.220

> <r_qp_QPPMDCK>
   151.823

> <r_qp_QPlogKp>
    -3.220

> <r_qp_IP(eV)>
     8.645

> <r_qp_EA(eV)>
     0.272

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.254

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.513

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.592

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.005434

$$$$
JFA_UY_030
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.1410    0.5150    0.1740 C   0  0  0  0  0  0
   -0.0100    1.3020    0.1280 C   0  0  0  0  0  0
    0.0340    2.3320    0.4700 H   0  0  0  0  0  0
   -1.1950    0.7560   -0.3680 C   0  0  0  0  0  0
   -2.3410    1.4950   -0.4410 O   0  0  0  0  0  0
   -2.1620    2.3880   -0.1030 H   0  0  0  0  0  0
   -1.2490   -0.5650   -0.8060 C   0  0  0  0  0  0
   -2.1760   -0.9800   -1.1870 H   0  0  0  0  0  0
   -0.1040   -1.3500   -0.7380 C   0  0  0  0  0  0
   -0.1950   -2.6510   -1.1600 O   0  0  0  0  0  0
    0.6940   -3.0660   -1.0290 H   0  0  0  0  0  0
    1.0890   -0.8130   -0.2440 C   0  0  0  0  0  0
    2.2880   -1.6500   -0.1260 C   0  0  0  0  0  0
    2.2320   -2.8160   -0.5150 O   0  0  0  0  0  0
    3.5020   -1.0300    0.5240 C   0  0  2  0  0  0
    4.3910   -1.5030    0.0900 H   0  0  0  0  0  0
    3.3540   -1.2970    1.9290 O   0  0  0  0  0  0
    3.4920    0.4770    0.2240 C   0  0  2  0  0  0
    3.5490    0.6390   -0.8630 H   0  0  0  0  0  0
    4.6850    1.1890    0.8430 C   0  0  0  0  0  0
    2.2730    1.1060    0.6670 O   0  0  0  0  0  0
    5.9230    1.1820    0.1780 C   0  0  0  0  0  0
    6.0300    0.6830   -0.7830 H   0  0  0  0  0  0
    7.0410    1.8070    0.7380 C   0  0  0  0  0  0
    7.9850    1.7860    0.2020 H   0  0  0  0  0  0
    6.9250    2.4420    1.9710 C   0  0  0  0  0  0
    7.9920    3.0630    2.5550 O   0  0  0  0  0  0
    8.7700    2.9330    1.9900 H   0  0  0  0  0  0
    5.7120    2.4590    2.6490 C   0  0  0  0  0  0
    5.6340    2.9560    3.6110 H   0  0  0  0  0  0
    4.5960    1.8330    2.0890 C   0  0  0  0  0  0
    3.6570    1.8490    2.6370 H   0  0  0  0  0  0
    4.4600   -1.7570    2.5770 C   0  0  0  0  0  0
    4.1520   -1.9500    4.0300 C   0  0  0  0  0  0
    5.0410   -2.3300    4.5420 H   0  0  0  0  0  0
    3.3460   -2.6800    4.1440 H   0  0  0  0  0  0
    3.8730   -0.9940    4.4790 H   0  0  0  0  0  0
    5.5490   -1.9800    2.0680 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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  1  0  0  0
 15 18  1  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 20 22  2  0  0  0
 20 31  1  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
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 38  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
M  END
> <s_m_entry_id>
148

> <s_m_entry_name>
CamMedNP_druglike.148

> <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>
-2

> <r_qp_mol_MW>
   330.293

> <r_qp_dipole>
     4.785

> <r_qp_SASA>
   558.037

> <r_qp_FOSA>
   107.416

> <r_qp_FISA>
   222.381

> <r_qp_PISA>
   228.239

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   974.664

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0234940

> <r_qp_ACxDN^.5/SA>
   0.0152060

> <r_qp_glob>
   0.8519330

> <r_qp_QPpolrz>
    32.463

> <r_qp_QPlogPC16>
    10.897

> <r_qp_QPlogPoct>
    17.496

> <r_qp_QPlogPw>
    12.084

> <r_qp_QPlogPo/w>
     1.535

> <r_qp_QPlogS>
    -3.716

> <r_qp_CIQPlogS>
    -4.352

> <r_qp_QPlogHERG>
    -5.016

> <r_qp_QPPCaco>
    77.101

> <r_qp_QPlogBB>
    -1.720

> <r_qp_QPPMDCK>
    31.002

> <r_qp_QPlogKp>
    -4.430

> <r_qp_IP(eV)>
     9.350

> <r_qp_EA(eV)>
     0.778

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.037

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.706

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   130.810

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.002361

$$$$
AN_UY_040
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.4560    0.7850    0.5820 C   0  0  0  0  0  0
    0.2160    1.4220    0.7650 C   0  0  0  0  0  0
    0.1870    2.5080    0.7990 H   0  0  0  0  0  0
   -0.9420    0.6590    0.8960 C   0  0  0  0  0  0
   -2.2150    1.1290    1.0780 O   0  0  0  0  0  0
   -2.3720    2.5430    1.1390 C   0  0  0  0  0  0
   -3.4350    2.7550    1.2860 H   0  0  0  0  0  0
   -2.0640    3.0140    0.2000 H   0  0  0  0  0  0
   -1.8270    2.9630    1.9910 H   0  0  0  0  0  0
   -0.8340   -0.7310    0.8420 C   0  0  0  0  0  0
   -1.9490   -1.5220    0.9670 O   0  0  0  0  0  0
   -2.6840   -0.8860    1.0830 H   0  0  0  0  0  0
    0.3960   -1.3590    0.6620 C   0  0  0  0  0  0
    0.4300   -2.7260    0.6180 O   0  0  0  0  0  0
   -0.5030   -3.0020    0.7340 H   0  0  0  0  0  0
    1.5560   -0.6030    0.5300 C   0  0  0  0  0  0
    2.7400   -1.2680    0.3540 O   0  0  0  0  0  0
    3.8920   -0.5320    0.2230 C   0  0  0  0  0  0
    3.9460    0.8610    0.2550 C   0  0  0  0  0  0
    2.6800    1.5850    0.4430 C   0  0  0  0  0  0
    2.6000    2.8070    0.4880 O   0  0  0  0  0  0
    5.0620   -1.2780    0.0470 C   0  0  0  0  0  0
    5.0110   -2.3640    0.0230 H   0  0  0  0  0  0
    6.2980   -0.6430   -0.0990 C   0  0  0  0  0  0
    7.3580   -1.4910   -0.2630 O   0  0  0  0  0  0
    8.6440   -0.9020   -0.4150 C   0  0  0  0  0  0
    9.3710   -1.7110   -0.5330 H   0  0  0  0  0  0
    8.9240   -0.3310    0.4770 H   0  0  0  0  0  0
    8.6890   -0.2790   -1.3140 H   0  0  0  0  0  0
    6.3560    0.7500   -0.0670 C   0  0  0  0  0  0
    7.3030    1.2680   -0.1780 H   0  0  0  0  0  0
    5.1830    1.4970    0.1090 C   0  0  0  0  0  0
    5.2710    2.8610    0.1360 O   0  0  0  0  0  0
    6.1920    3.1450    0.0230 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  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 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 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
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  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  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
149

> <s_m_entry_name>
CamMedNP_druglike.149

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   304.256

> <r_qp_dipole>
     1.953

> <r_qp_SASA>
   508.358

> <r_qp_FOSA>
   186.340

> <r_qp_FISA>
   181.099

> <r_qp_PISA>
   140.919

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   865.396

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0044070

> <r_qp_ACxDN^.5/SA>
   0.0146050

> <r_qp_glob>
   0.8639170

> <r_qp_QPpolrz>
    26.614

> <r_qp_QPlogPC16>
     8.969

> <r_qp_QPlogPoct>
    14.412

> <r_qp_QPlogPw>
    10.130

> <r_qp_QPlogPo/w>
     1.344

> <r_qp_QPlogS>
    -2.944

> <r_qp_CIQPlogS>
    -4.125

> <r_qp_QPlogHERG>
    -4.406

> <r_qp_QPPCaco>
   189.908

> <r_qp_QPlogBB>
    -1.356

> <r_qp_QPPMDCK>
    82.137

> <r_qp_QPlogKp>
    -3.881

> <r_qp_IP(eV)>
     8.847

> <r_qp_EA(eV)>
     0.592

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.223

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.596

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   111.630

> <i_qp_#NandO>
7

> <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>
22

> <r_qp_Jm>
0.045515

$$$$
ZTF_UY_115_1
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.0200    0.2920    1.8910 C   0  0  0  0  0  0
    0.4830    0.9490    2.9960 C   0  0  0  0  0  0
    1.1280    1.3010    3.7970 H   0  0  0  0  0  0
   -0.8920    1.1620    3.0660 C   0  0  0  0  0  0
   -1.7430    0.7190    2.0550 C   0  0  0  0  0  0
   -2.8160    0.8770    2.1040 H   0  0  0  0  0  0
   -1.1980    0.0610    0.9560 C   0  0  0  0  0  0
   -2.0580   -0.3620   -0.0230 O   0  0  0  0  0  0
   -1.5120   -0.8060   -0.7180 H   0  0  0  0  0  0
    0.1820   -0.1470    0.8720 C   0  0  0  0  0  0
    0.7700   -0.8190   -0.2910 C   0  0  0  0  0  0
    0.0220   -1.2460   -1.1680 O   0  0  0  0  0  0
    2.2450   -0.9250   -0.3320 C   0  0  0  0  0  0
    2.9660   -1.4950   -1.4810 C   0  0  0  0  0  0
    2.9160   -0.4680    0.7350 C   0  0  0  0  0  0
    3.9960   -0.4920    0.8230 H   0  0  0  0  0  0
    2.3780    0.1090    1.8600 O   0  0  0  0  0  0
   -1.3730    1.8230    4.1580 O   0  0  0  0  0  0
   -2.3340    1.9280    4.0610 H   0  0  0  0  0  0
    2.7580   -2.8380   -1.8390 C   0  0  0  0  0  0
    2.0460   -3.4170   -1.2570 H   0  0  0  0  0  0
    3.4450   -3.4180   -2.9180 C   0  0  0  0  0  0
    3.2570   -4.7070   -3.3420 O   0  0  0  0  0  0
    2.2080   -5.4570   -2.7410 C   0  0  0  0  0  0
    2.1570   -6.4250   -3.2500 H   0  0  0  0  0  0
    1.2400   -4.9630   -2.8700 H   0  0  0  0  0  0
    2.4190   -5.6500   -1.6840 H   0  0  0  0  0  0
    4.3740   -2.6380   -3.6280 C   0  0  0  0  0  0
    5.1160   -3.0640   -4.7030 O   0  0  0  0  0  0
    5.7600   -4.3230   -4.5210 C   0  0  0  0  0  0
    6.6820   -4.3120   -5.1110 H   0  0  0  0  0  0
    5.1320   -5.1300   -4.9100 H   0  0  0  0  0  0
    6.0370   -4.5100   -3.4770 H   0  0  0  0  0  0
    4.5550   -1.2890   -3.3060 C   0  0  0  0  0  0
    5.2520   -0.6990   -3.8940 H   0  0  0  0  0  0
    3.8590   -0.7260   -2.2390 C   0  0  0  0  0  0
    4.0420    0.5940   -1.9240 O   0  0  0  0  0  0
    4.6470    0.9970   -2.5680 H   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  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  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  2  0  0  0
 14 20  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 17  1  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 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
 28 34  1  0  0  0
 29 30  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  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
150

> <s_m_entry_name>
CamMedNP_druglike.150

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   330.293

> <r_qp_dipole>
     3.480

> <r_qp_SASA>
   544.380

> <r_qp_FOSA>
   174.022

> <r_qp_FISA>
   167.407

> <r_qp_PISA>
   202.952

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   950.942

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0127350

> <r_qp_ACxDN^.5/SA>
   0.0136390

> <r_qp_glob>
   0.8590770

> <r_qp_QPpolrz>
    29.988

> <r_qp_QPlogPC16>
    10.128

> <r_qp_QPlogPoct>
    15.712

> <r_qp_QPlogPw>
    10.325

> <r_qp_QPlogPo/w>
     2.027

> <r_qp_QPlogS>
    -3.368

> <r_qp_CIQPlogS>
    -4.751

> <r_qp_QPlogHERG>
    -4.780

> <r_qp_QPPCaco>
   256.085

> <r_qp_QPlogBB>
    -1.310

> <r_qp_QPPMDCK>
   113.471

> <r_qp_QPlogKp>
    -3.314

> <r_qp_IP(eV)>
     8.707

> <r_qp_EA(eV)>
     0.628

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.059

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.917

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.521

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.068782

$$$$
ETS_UY_005
                    3D
 Structure written by MMmdl.
 24 23  0  0  1  0            999 V2000
   -0.3700    0.0040    0.0160 C   0  0  2  0  0  0
    1.1580   -0.0490   -0.1080 C   0  0  0  0  0  0
    1.5760    0.8900   -0.4910 H   0  0  0  0  0  0
    1.4500   -0.8350   -0.8170 H   0  0  0  0  0  0
   -0.8060   -1.2680    0.5020 O   0  0  0  0  0  0
   -1.7790   -1.2060    0.6320 H   0  0  0  0  0  0
   -0.9840    0.2230   -1.3810 C   0  0  0  0  0  0
   -0.6960   -0.5900   -2.0580 H   0  0  0  0  0  0
   -0.6440    1.1750   -1.8060 H   0  0  0  0  0  0
   -0.7950    1.1350    0.9660 C   0  0  0  0  0  0
   -1.3900    1.0030    2.0230 O   0  0  0  0  0  0
   -0.4610    2.3600    0.5100 O   0  0  0  0  0  0
   -0.7520    2.9780    1.2150 H   0  0  0  0  0  0
   -2.4920    0.2260   -1.3290 C   0  0  0  0  0  0
   -3.1430   -0.2780   -0.4220 O   0  0  0  0  0  0
   -3.0020    0.8270   -2.4380 O   0  0  0  0  0  0
   -4.4300    0.8540   -2.4930 C   0  0  0  0  0  0
   -4.7240    1.3630   -3.4150 H   0  0  0  0  0  0
   -4.8340    1.4130   -1.6430 H   0  0  0  0  0  0
   -4.8300   -0.1640   -2.5140 H   0  0  0  0  0  0
    1.8420   -0.3760    1.1900 C   0  0  0  0  0  0
    2.3970   -1.4260    1.4680 O   0  0  0  0  0  0
    1.8370    0.6550    2.0560 O   0  0  0  0  0  0
    2.3080    0.3200    2.8490 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1  7  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 21  1  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 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  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
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
151

> <s_m_entry_name>
CamMedNP_druglike.151

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
2

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   206.152

> <r_qp_dipole>
     6.601

> <r_qp_SASA>
   361.437

> <r_qp_FOSA>
   129.526

> <r_qp_FISA>
   231.911

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   606.457

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0718460

> <r_qp_ACxDN^.5/SA>
   0.0224980

> <r_qp_glob>
   0.9586620

> <r_qp_QPpolrz>
    14.264

> <r_qp_QPlogPC16>
     6.503

> <r_qp_QPlogPoct>
    11.443

> <r_qp_QPlogPw>
     9.436

> <r_qp_QPlogPo/w>
     0.276

> <r_qp_QPlogS>
    -0.525

> <r_qp_CIQPlogS>
    -1.340

> <r_qp_QPlogHERG>
     1.414

> <r_qp_QPPCaco>
     4.017

> <r_qp_QPlogBB>
    -1.480

> <r_qp_QPPMDCK>
     2.057

> <r_qp_QPlogKp>
    -5.218

> <r_qp_IP(eV)>
    11.314

> <r_qp_EA(eV)>
    -0.325

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -1.130

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    39.369

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   140.460

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
0

> <i_qp_#in34>
0

> <i_qp_#in56>
0

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
0.373215

$$$$
ZTF_UY_103_1
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.3140    0.3540    0.2380 C   0  0  0  0  0  0
    0.9170    1.5210    0.8960 C   0  0  0  0  0  0
    1.6690    2.1530    1.3600 H   0  0  0  0  0  0
   -0.4350    1.8640    0.9360 C   0  0  0  0  0  0
   -0.8590    2.9990    1.5630 O   0  0  0  0  0  0
   -0.0950    3.4510    1.9590 H   0  0  0  0  0  0
   -1.3980    1.0610    0.3320 C   0  0  0  0  0  0
   -2.4480    1.3390    0.3690 H   0  0  0  0  0  0
   -0.9990   -0.1040   -0.3110 C   0  0  0  0  0  0
   -1.9700   -0.8820   -0.8870 O   0  0  0  0  0  0
   -1.5150   -1.6540   -1.3040 H   0  0  0  0  0  0
    0.3530   -0.4580   -0.3510 C   0  0  0  0  0  0
    0.7730   -1.7070   -0.9820 C   0  0  0  0  0  0
   -0.0610   -2.3780   -1.5860 O   0  0  0  0  0  0
    2.1840   -2.1440   -0.7420 C   0  0  0  0  0  0
    2.4840   -2.8380   -1.5330 H   0  0  0  0  0  0
    2.1800   -2.6880    0.2110 H   0  0  0  0  0  0
    3.1290   -0.9460   -0.6510 C   0  0  1  0  0  0
    3.6230   -0.4520   -2.0160 C   0  0  0  0  0  0
    4.0150   -1.2950   -0.1120 H   0  0  0  0  0  0
    2.6580    0.1140    0.2020 O   0  0  0  0  0  0
    4.7250   -1.0610   -2.6780 C   0  0  0  0  0  0
    5.5250   -2.2040   -2.0760 C   0  0  0  0  0  0
    6.6870   -1.7170   -1.2500 C   0  0  0  0  0  0
    6.3980   -1.1210   -0.3840 H   0  0  0  0  0  0
    8.0020   -1.9310   -1.4500 C   0  0  0  0  0  0
    8.5960   -2.7180   -2.5850 C   0  0  0  0  0  0
    7.8540   -3.1410   -3.2650 H   0  0  0  0  0  0
    9.1880   -3.5520   -2.1930 H   0  0  0  0  0  0
    9.2550   -2.0780   -3.1800 H   0  0  0  0  0  0
    9.0220   -1.3540   -0.5030 C   0  0  0  0  0  0
    9.6140   -2.1550   -0.0500 H   0  0  0  0  0  0
    8.5610   -0.7820    0.3100 H   0  0  0  0  0  0
    9.6990   -0.6810   -1.0400 H   0  0  0  0  0  0
    5.8310   -2.8900   -2.8720 H   0  0  0  0  0  0
    4.8860   -2.8260   -1.4410 H   0  0  0  0  0  0
    5.1200   -0.5540   -3.9300 C   0  0  0  0  0  0
    6.1900   -1.1100   -4.5880 O   0  0  0  0  0  0
    6.2880   -0.5860   -5.4080 H   0  0  0  0  0  0
    4.4570    0.5120   -4.5440 C   0  0  0  0  0  0
    3.3760    1.1040   -3.9080 C   0  0  0  0  0  0
    2.9670    0.6230   -2.6570 C   0  0  0  0  0  0
    2.1240    1.1130   -2.1770 H   0  0  0  0  0  0
    4.9490    0.9050   -5.7590 O   0  0  0  0  0  0
    4.2720    1.9680   -6.4670 C   0  0  0  0  0  0
    3.7710    1.3620   -7.7830 C   0  0  0  0  0  0
    4.5950    0.8950   -8.3370 H   0  0  0  0  0  0
    3.3040    2.1120   -8.4300 H   0  0  0  0  0  0
    3.0400    0.5670   -7.5940 H   0  0  0  0  0  0
    5.3390    3.0300   -6.7600 C   0  0  0  0  0  0
    5.7430    3.4450   -5.8290 H   0  0  0  0  0  0
    4.9430    3.8560   -7.3610 H   0  0  0  0  0  0
    6.1900    2.5920   -7.2960 H   0  0  0  0  0  0
    3.1140    2.6140   -5.7410 C   0  0  0  0  0  0
    2.6080    3.4400   -6.2330 H   0  0  0  0  0  0
    2.6860    2.2160   -4.5400 C   0  0  0  0  0  0
    1.8500    2.6950   -4.0420 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 22  2  0  0  0
 19 42  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
 24 25  1  0  0  0
 24 26  2  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
 37 38  1  0  0  0
 37 40  2  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 42  2  0  0  0
 41 56  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 45 54  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
152

> <s_m_entry_name>
CamMedNP_druglike.152

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     5.225

> <r_qp_SASA>
   687.607

> <r_qp_FOSA>
   351.281

> <r_qp_FISA>
   159.836

> <r_qp_PISA>
   176.490

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1284.202

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0212620

> <r_qp_ACxDN^.5/SA>
   0.0097690

> <r_qp_glob>
   0.8309600

> <r_qp_QPpolrz>
    43.715

> <r_qp_QPlogPC16>
    12.962

> <r_qp_QPlogPoct>
    20.326

> <r_qp_QPlogPw>
    10.167

> <r_qp_QPlogPo/w>
     4.294

> <r_qp_QPlogS>
    -6.120

> <r_qp_CIQPlogS>
    -6.824

> <r_qp_QPlogHERG>
    -5.109

> <r_qp_QPPCaco>
   302.118

> <r_qp_QPlogBB>
    -1.281

> <r_qp_QPPMDCK>
   135.670

> <r_qp_QPlogKp>
    -3.364

> <r_qp_IP(eV)>
     8.975

> <r_qp_EA(eV)>
     0.565

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.917

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.478

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.468

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000139

$$$$
BNG_UY_060
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.1900    0.7030   -0.2980 C   0  0  0  0  0  0
    0.0470    1.5060   -0.1320 C   0  0  0  0  0  0
   -1.2060    0.8980    0.0220 C   0  0  0  0  0  0
   -1.3310   -0.5060    0.0330 C   0  0  0  0  0  0
   -2.6910   -1.1470    0.2520 C   0  0  0  0  0  0
   -3.3440   -1.5530   -1.0430 C   0  0  0  0  0  0
   -3.4460   -0.7350   -1.7570 H   0  0  0  0  0  0
   -3.8120   -2.7660   -1.4000 C   0  0  0  0  0  0
   -4.4360   -2.9710   -2.7580 C   0  0  0  0  0  0
   -4.4360   -2.0560   -3.3600 H   0  0  0  0  0  0
   -5.4760   -3.2990   -2.6520 H   0  0  0  0  0  0
   -3.8850   -3.7350   -3.3160 H   0  0  0  0  0  0
   -3.7940   -4.0020   -0.5440 C   0  0  0  0  0  0
   -3.3840   -3.8380    0.4540 H   0  0  0  0  0  0
   -3.1900   -4.7800   -1.0230 H   0  0  0  0  0  0
   -4.8120   -4.3860   -0.4160 H   0  0  0  0  0  0
   -3.3660   -0.4580    0.7740 H   0  0  0  0  0  0
   -2.5710   -1.9810    0.9490 H   0  0  0  0  0  0
   -0.1730   -1.2900   -0.1500 C   0  0  0  0  0  0
   -0.2840   -2.6540   -0.1890 O   0  0  0  0  0  0
   -1.1540   -2.9020   -0.5430 H   0  0  0  0  0  0
    1.0920   -0.6960   -0.2850 C   0  0  0  0  0  0
    0.1400    2.9630   -0.1080 C   0  0  0  0  0  0
    1.1110    3.4460   -0.1470 H   0  0  0  0  0  0
   -0.9860    3.6760   -0.0550 C   0  0  0  0  0  0
   -0.9250    4.7610   -0.0590 H   0  0  0  0  0  0
   -2.3520    3.0420   -0.0080 C   0  0  0  0  0  0
   -3.0930    3.3160   -1.3220 C   0  0  0  0  0  0
   -2.5690    2.8610   -2.1710 H   0  0  0  0  0  0
   -3.1980    4.3890   -1.5180 H   0  0  0  0  0  0
   -4.0940    2.8690   -1.3050 H   0  0  0  0  0  0
   -3.1430    3.6340    1.1640 C   0  0  0  0  0  0
   -4.1440    3.1890    1.2240 H   0  0  0  0  0  0
   -3.2550    4.7200    1.0790 H   0  0  0  0  0  0
   -2.6510    3.4130    2.1190 H   0  0  0  0  0  0
   -2.3610    1.6160    0.1910 O   0  0  0  0  0  0
    2.3470   -1.4910   -0.3820 C   0  0  0  0  0  0
    2.3380   -2.7190   -0.3370 O   0  0  0  0  0  0
    3.6430   -0.7000   -0.4530 C   0  0  1  0  0  0
    4.8150   -1.4070   -1.1170 C   0  0  0  0  0  0
    3.8870   -0.5010    0.6000 H   0  0  0  0  0  0
    3.3560    0.6070   -1.1710 C   0  0  0  0  0  0
    3.0070    0.4560   -2.2020 H   0  0  0  0  0  0
    4.2580    1.2260   -1.2310 H   0  0  0  0  0  0
    2.3880    1.3620   -0.4460 O   0  0  0  0  0  0
    4.6400   -2.2620   -2.2190 C   0  0  0  0  0  0
    3.6450   -2.4710   -2.6070 H   0  0  0  0  0  0
    5.7350   -2.8770   -2.8330 C   0  0  0  0  0  0
    5.5640   -3.5420   -3.6740 H   0  0  0  0  0  0
    7.0180   -2.6270   -2.3570 C   0  0  0  0  0  0
    8.1140   -3.2060   -2.9280 O   0  0  0  0  0  0
    7.8150   -3.8020   -3.6360 H   0  0  0  0  0  0
    7.2250   -1.7680   -1.2840 C   0  0  0  0  0  0
    8.2380   -1.5840   -0.9430 H   0  0  0  0  0  0
    6.1260   -1.1600   -0.6770 C   0  0  0  0  0  0
    6.3170   -0.2860    0.3580 O   0  0  0  0  0  0
    7.2680   -0.2210    0.5470 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 46  2  0  0  0
 40 55  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
153

> <s_m_entry_name>
CamMedNP_druglike.153

> <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>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     4.368

> <r_qp_SASA>
   709.349

> <r_qp_FOSA>
   360.942

> <r_qp_FISA>
   143.339

> <r_qp_PISA>
   205.068

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1303.025

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0146390

> <r_qp_ACxDN^.5/SA>
   0.0094700

> <r_qp_glob>
   0.8133430

> <r_qp_QPpolrz>
    44.741

> <r_qp_QPlogPC16>
    13.246

> <r_qp_QPlogPoct>
    20.492

> <r_qp_QPlogPw>
    10.301

> <r_qp_QPlogPo/w>
     4.551

> <r_qp_QPlogS>
    -6.502

> <r_qp_CIQPlogS>
    -6.824

> <r_qp_QPlogHERG>
    -5.530

> <r_qp_QPPCaco>
   433.124

> <r_qp_QPlogBB>
    -1.182

> <r_qp_QPPMDCK>
   200.249

> <r_qp_QPlogKp>
    -2.959

> <r_qp_IP(eV)>
     8.726

> <r_qp_EA(eV)>
     0.289

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.959

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.570

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000146

$$$$
ZTF_UY_100_1
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.0830    0.8170   -1.0650 C   0  0  0  0  0  0
   -0.1490    1.4800   -0.9220 C   0  0  0  0  0  0
   -0.1880    2.9850   -0.7330 C   0  0  0  0  0  0
   -0.0350    3.3740    0.7140 C   0  0  0  0  0  0
   -0.8670    3.0530    1.3410 H   0  0  0  0  0  0
    0.9710    4.0570    1.2970 C   0  0  0  0  0  0
    2.1920    4.5820    0.5940 C   0  0  0  0  0  0
    2.2000    4.3860   -0.4790 H   0  0  0  0  0  0
    3.0930    4.1230    1.0160 H   0  0  0  0  0  0
    2.2640    5.6660    0.7270 H   0  0  0  0  0  0
    0.9380    4.3500    2.7740 C   0  0  0  0  0  0
    1.8070    3.9040    3.2690 H   0  0  0  0  0  0
    0.0400    3.9530    3.2600 H   0  0  0  0  0  0
    0.9570    5.4320    2.9470 H   0  0  0  0  0  0
   -1.1390    3.3890   -1.1000 H   0  0  0  0  0  0
    0.5600    3.4530   -1.3790 H   0  0  0  0  0  0
   -1.3360    0.7150   -0.8970 C   0  0  0  0  0  0
   -1.3020   -0.6790   -1.0560 C   0  0  0  0  0  0
   -0.0650   -1.3140   -1.2290 C   0  0  0  0  0  0
   -0.0300   -2.6790   -1.4010 O   0  0  0  0  0  0
    0.9160   -2.9370   -1.5410 H   0  0  0  0  0  0
    1.1200   -0.5670   -1.2290 C   0  0  0  0  0  0
   -2.5070    1.4100   -0.7320 O   0  0  0  0  0  0
   -3.7290    0.6910   -0.4720 C   0  0  0  0  0  0
   -4.7980    1.3550   -1.3480 C   0  0  0  0  0  0
   -4.5520    1.2500   -2.4120 H   0  0  0  0  0  0
   -4.8510    2.4320   -1.1500 H   0  0  0  0  0  0
   -5.7920    0.9250   -1.1810 H   0  0  0  0  0  0
   -4.0700    0.9040    1.0080 C   0  0  0  0  0  0
   -4.1140    1.9730    1.2480 H   0  0  0  0  0  0
   -3.2940    0.4770    1.6550 H   0  0  0  0  0  0
   -5.0290    0.4500    1.2770 H   0  0  0  0  0  0
   -3.6840   -0.7850   -0.7760 C   0  0  0  0  0  0
   -4.6180   -1.3420   -0.7470 H   0  0  0  0  0  0
   -2.5510   -1.4320   -1.0560 C   0  0  0  0  0  0
   -2.5340   -2.4970   -1.2620 H   0  0  0  0  0  0
    2.4200   -1.2350   -1.4250 C   0  0  0  0  0  0
    2.4120   -2.4500   -1.6190 O   0  0  0  0  0  0
    3.6560   -0.3580   -1.4320 C   0  0  2  0  0  0
    3.7660   -0.0640   -2.4850 H   0  0  0  0  0  0
    4.9240   -1.0400   -0.9480 C   0  0  0  0  0  0
    3.3670    0.8760   -0.5850 C   0  0  0  0  0  0
    3.2130    0.6320    0.4760 H   0  0  0  0  0  0
    4.2100    1.5750   -0.6260 H   0  0  0  0  0  0
    2.2220    1.5800   -1.0740 O   0  0  0  0  0  0
    4.9100   -1.9390    0.1340 C   0  0  0  0  0  0
    3.9770   -2.1930    0.6330 H   0  0  0  0  0  0
    6.0890   -2.5350    0.5900 C   0  0  0  0  0  0
    6.0420   -3.2320    1.4220 H   0  0  0  0  0  0
    7.2960   -2.2240   -0.0260 C   0  0  0  0  0  0
    8.4710   -2.7820    0.3890 O   0  0  0  0  0  0
    8.2780   -3.4100    1.1050 H   0  0  0  0  0  0
    7.3450   -1.3240   -1.0830 C   0  0  0  0  0  0
    8.3040   -1.0930   -1.5360 H   0  0  0  0  0  0
    6.1640   -0.7340   -1.5320 C   0  0  0  0  0  0
    6.2040    0.1780   -2.5520 O   0  0  0  0  0  0
    7.1230    0.2710   -2.8560 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 41 46  2  0  0  0
 41 55  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
154

> <s_m_entry_name>
CamMedNP_druglike.154

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     3.720

> <r_qp_SASA>
   694.933

> <r_qp_FOSA>
   334.094

> <r_qp_FISA>
   155.624

> <r_qp_PISA>
   205.215

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1289.545

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0107310

> <r_qp_ACxDN^.5/SA>
   0.0096660

> <r_qp_glob>
   0.8244800

> <r_qp_QPpolrz>
    44.203

> <r_qp_QPlogPC16>
    13.191

> <r_qp_QPlogPoct>
    20.354

> <r_qp_QPlogPw>
    10.351

> <r_qp_QPlogPo/w>
     4.387

> <r_qp_QPlogS>
    -6.248

> <r_qp_CIQPlogS>
    -6.824

> <r_qp_QPlogHERG>
    -5.351

> <r_qp_QPPCaco>
   331.222

> <r_qp_QPlogBB>
    -1.264

> <r_qp_QPPMDCK>
   149.849

> <r_qp_QPlogKp>
    -3.185

> <r_qp_IP(eV)>
     8.647

> <r_qp_EA(eV)>
     0.554

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.928

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.202

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000156

$$$$
ZTF_UY_241_1
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.5200   -2.3900    0.6010 C   0  0  0  0  0  0
    0.2910   -2.9760    0.2530 C   0  0  0  0  0  0
    0.2350   -4.2100   -0.5220 C   0  0  0  0  0  0
    1.1540   -4.6960   -0.8330 H   0  0  0  0  0  0
   -0.9580   -4.7200   -0.8300 C   0  0  0  0  0  0
   -1.0050   -5.6420   -1.4060 H   0  0  0  0  0  0
   -2.2600   -4.0820   -0.4190 C   0  0  0  0  0  0
   -3.0750   -3.7410   -1.6720 C   0  0  0  0  0  0
   -2.5560   -2.9940   -2.2840 H   0  0  0  0  0  0
   -4.0410   -3.3000   -1.4010 H   0  0  0  0  0  0
   -3.2640   -4.6240   -2.2920 H   0  0  0  0  0  0
   -3.0490   -5.0590    0.4610 C   0  0  0  0  0  0
   -3.2550   -6.0030   -0.0550 H   0  0  0  0  0  0
   -4.0050   -4.6200    0.7700 H   0  0  0  0  0  0
   -2.5010   -5.2840    1.3840 H   0  0  0  0  0  0
   -0.9080   -2.3580    0.6490 C   0  0  0  0  0  0
   -2.1420   -2.8620    0.3350 O   0  0  0  0  0  0
   -0.8960   -1.1670    1.4070 C   0  0  0  0  0  0
    0.3420   -0.6100    1.7560 C   0  0  0  0  0  0
    0.3570    0.5430    2.5050 O   0  0  0  0  0  0
    1.3050    0.7560    2.7000 H   0  0  0  0  0  0
    1.5390   -1.2200    1.3600 C   0  0  0  0  0  0
    2.8320   -0.6540    1.7880 C   0  0  0  0  0  0
    2.8120    0.3280    2.5290 O   0  0  0  0  0  0
    4.0800   -1.3900    1.3510 C   0  0  2  0  0  0
    4.2460   -2.1430    2.1350 H   0  0  0  0  0  0
    5.3040   -0.5020    1.2430 C   0  0  0  0  0  0
    3.7760   -2.1190    0.0450 C   0  0  0  0  0  0
    3.5510   -1.4460   -0.7920 H   0  0  0  0  0  0
    4.6400   -2.7210   -0.2600 H   0  0  0  0  0  0
    2.6770   -3.0230    0.2110 O   0  0  0  0  0  0
    5.3510    0.6190    0.4020 C   0  0  0  0  0  0
    4.2500    0.9300   -0.3480 O   0  0  0  0  0  0
    4.4090    1.7790   -0.7950 H   0  0  0  0  0  0
    6.4950    1.4150    0.3180 C   0  0  0  0  0  0
    6.5380    2.2820   -0.3330 H   0  0  0  0  0  0
    7.6070    1.0890    1.0860 C   0  0  0  0  0  0
    8.7080    1.8880    0.9790 O   0  0  0  0  0  0
    9.3890    1.5620    1.5900 H   0  0  0  0  0  0
    7.5920   -0.0150    1.9320 C   0  0  0  0  0  0
    8.4570   -0.2750    2.5360 H   0  0  0  0  0  0
    6.4440   -0.8070    2.0080 C   0  0  0  0  0  0
    6.4460   -1.6680    2.6740 H   0  0  0  0  0  0
   -2.1890   -0.4900    1.8190 C   0  0  0  0  0  0
   -2.0550   -0.0040    2.7940 H   0  0  0  0  0  0
   -2.9590   -1.2430    2.0110 H   0  0  0  0  0  0
   -2.6300    0.5540    0.8280 C   0  0  0  0  0  0
   -1.9460    1.4010    0.7580 H   0  0  0  0  0  0
   -3.7420    0.5720    0.0670 C   0  0  0  0  0  0
   -4.7950   -0.5000    0.0360 C   0  0  0  0  0  0
   -4.5700   -1.3560    0.6740 H   0  0  0  0  0  0
   -4.9140   -0.8790   -0.9840 H   0  0  0  0  0  0
   -5.7560   -0.0900    0.3640 H   0  0  0  0  0  0
   -4.0160    1.7310   -0.8570 C   0  0  0  0  0  0
   -4.0790    1.3820   -1.8930 H   0  0  0  0  0  0
   -3.2340    2.4960   -0.8110 H   0  0  0  0  0  0
   -4.9650    2.2100   -0.5930 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 16  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 12  1  0  0  0
  7 17  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
 12 15  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 27 32  2  0  0  0
 27 42  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
155

> <s_m_entry_name>
CamMedNP_druglike.155

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     5.570

> <r_qp_SASA>
   677.394

> <r_qp_FOSA>
   328.645

> <r_qp_FISA>
   139.396

> <r_qp_PISA>
   209.354

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1275.479

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0243230

> <r_qp_ACxDN^.5/SA>
   0.0099170

> <r_qp_glob>
   0.8396650

> <r_qp_QPpolrz>
    43.679

> <r_qp_QPlogPC16>
    12.965

> <r_qp_QPlogPoct>
    20.340

> <r_qp_QPlogPw>
    10.227

> <r_qp_QPlogPo/w>
     4.424

> <r_qp_QPlogS>
    -5.941

> <r_qp_CIQPlogS>
    -6.824

> <r_qp_QPlogHERG>
    -5.125

> <r_qp_QPPCaco>
   472.076

> <r_qp_QPlogBB>
    -1.056

> <r_qp_QPPMDCK>
   219.784

> <r_qp_QPlogKp>
    -2.871

> <r_qp_IP(eV)>
     8.593

> <r_qp_EA(eV)>
     0.414

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.898

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.067

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000652

$$$$
BNG_UY_067_1
                    3D
 Structure written by MMmdl.
 62 65  0  0  1  0            999 V2000
    1.1230    0.5890    0.0010 C   0  0  0  0  0  0
    0.3010    1.3280   -0.8450 C   0  0  0  0  0  0
    0.5070    2.6660   -1.0220 O   0  0  0  0  0  0
   -0.1890    3.0380   -1.5860 H   0  0  0  0  0  0
   -0.7160    0.6940   -1.5540 C   0  0  0  0  0  0
   -1.3600    1.2720   -2.2110 H   0  0  0  0  0  0
   -0.9130   -0.6940   -1.4450 C   0  0  0  0  0  0
   -2.0330   -1.3100   -2.2450 C   0  0  0  0  0  0
   -2.6680   -0.5450   -2.7060 H   0  0  0  0  0  0
   -2.6810   -1.9120   -1.6000 H   0  0  0  0  0  0
   -1.6270   -1.9300   -3.0500 H   0  0  0  0  0  0
   -0.0570   -1.4700   -0.6200 C   0  0  0  0  0  0
   -0.2360   -2.9810   -0.5390 C   0  0  0  0  0  0
   -0.9180   -3.4250    0.7260 C   0  0  0  0  0  0
   -1.7200   -2.7680    1.0650 H   0  0  0  0  0  0
   -0.6380   -4.5160    1.4660 C   0  0  0  0  0  0
    0.4100   -5.5430    1.1340 C   0  0  0  0  0  0
    0.8680   -5.3960    0.1530 H   0  0  0  0  0  0
   -0.0340   -6.5440    1.1290 H   0  0  0  0  0  0
    1.2080   -5.5240    1.8830 H   0  0  0  0  0  0
   -1.3980   -4.7950    2.7360 C   0  0  0  0  0  0
   -0.7100   -4.8440    3.5860 H   0  0  0  0  0  0
   -1.9260   -5.7520    2.6600 H   0  0  0  0  0  0
   -2.1410   -4.0220    2.9560 H   0  0  0  0  0  0
    0.7450   -3.4450   -0.6790 H   0  0  0  0  0  0
   -0.8280   -3.3480   -1.3840 H   0  0  0  0  0  0
    0.9600   -0.8120    0.1260 C   0  0  0  0  0  0
    1.8490   -1.5290    1.1340 C   0  0  2  0  0  0
    1.8870   -2.5990    0.9170 H   0  0  0  0  0  0
    1.2400   -1.3010    2.4120 O   0  0  0  0  0  0
    1.6600   -2.1950    3.4300 C   0  0  0  0  0  0
    1.0300   -2.0300    4.3090 H   0  0  0  0  0  0
    2.6970   -1.9960    3.7160 H   0  0  0  0  0  0
    1.5490   -3.2350    3.1160 H   0  0  0  0  0  0
    3.2520   -0.9670    1.1170 C   0  0  0  0  0  0
    3.4390    0.4220    0.9770 C   0  0  0  0  0  0
    2.2220    1.2330    0.7630 C   0  0  0  0  0  0
    2.1170    2.3630    1.2240 O   0  0  0  0  0  0
    4.3860   -1.7590    1.2600 C   0  0  0  0  0  0
    4.5280   -3.2340    1.3460 C   0  0  0  0  0  0
    5.9940   -3.3240    1.8060 C   0  0  1  0  0  0
    6.0340   -3.3370    2.9060 H   0  0  0  0  0  0
    6.7630   -4.5460    1.2510 C   0  0  0  0  0  0
    6.7620   -4.5000   -0.1810 O   0  0  0  0  0  0
    7.0580   -3.6050   -0.4340 H   0  0  0  0  0  0
    6.1020   -5.8610    1.6680 C   0  0  0  0  0  0
    5.0880   -5.9460    1.2620 H   0  0  0  0  0  0
    6.0500   -5.9560    2.7580 H   0  0  0  0  0  0
    6.6580   -6.7190    1.2730 H   0  0  0  0  0  0
    8.2270   -4.5330    1.7060 C   0  0  0  0  0  0
    8.7680   -5.3950    1.3000 H   0  0  0  0  0  0
    8.3080   -4.5580    2.7980 H   0  0  0  0  0  0
    8.7530   -3.6450    1.3380 H   0  0  0  0  0  0
    4.3650   -3.6740    0.3560 H   0  0  0  0  0  0
    3.8570   -3.7000    2.0720 H   0  0  0  0  0  0
    5.6500   -1.1890    1.2620 C   0  0  0  0  0  0
    6.6650   -2.1020    1.3800 O   0  0  0  0  0  0
    5.8520    0.1700    1.1230 C   0  0  0  0  0  0
    6.8600    0.5670    1.1140 H   0  0  0  0  0  0
    4.7280    0.9840    0.9780 C   0  0  0  0  0  0
    4.8980    2.3260    0.7880 O   0  0  0  0  0  0
    5.8340    2.5570    0.8980 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 37  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 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 27  2  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 16 17  1  0  0  0
 16 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
 21 23  1  0  0  0
 21 24  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 35 36  2  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 36 60  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39 56  2  0  0  0
 40 41  1  0  0  0
 40 54  1  0  0  0
 40 55  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 57  1  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 43 50  1  0  0  0
 44 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 58 59  1  0  0  0
 58 60  2  0  0  0
 60 61  1  0  0  0
 61 62  1  0  0  0
M  END
> <s_m_entry_id>
156

> <s_m_entry_name>
CamMedNP_druglike.156

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   438.519

> <r_qp_dipole>
     5.223

> <r_qp_SASA>
   693.845

> <r_qp_FOSA>
   424.824

> <r_qp_FISA>
   151.518

> <r_qp_PISA>
   117.504

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1327.997

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0205430

> <r_qp_ACxDN^.5/SA>
   0.0067740

> <r_qp_glob>
   0.8421070

> <r_qp_QPpolrz>
    43.620

> <r_qp_QPlogPC16>
    12.642

> <r_qp_QPlogPoct>
    18.662

> <r_qp_QPlogPw>
     7.769

> <r_qp_QPlogPo/w>
     4.760

> <r_qp_QPlogS>
    -6.041

> <r_qp_CIQPlogS>
    -7.087

> <r_qp_QPlogHERG>
    -4.647

> <r_qp_QPPCaco>
   362.290

> <r_qp_QPlogBB>
    -1.283

> <r_qp_QPPMDCK>
   165.098

> <r_qp_QPlogKp>
    -3.226

> <r_qp_IP(eV)>
     9.028

> <r_qp_EA(eV)>
     0.472

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     1.028

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.994

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000237

$$$$
BNG_UY_088
                    3D
 Structure written by MMmdl.
 62 65  0  0  1  0            999 V2000
    1.0660    0.7950   -0.0400 C   0  0  0  0  0  0
    0.2740    1.6580   -0.7980 C   0  0  0  0  0  0
    0.4200    3.0200   -0.7400 O   0  0  0  0  0  0
   -0.7010    1.1500   -1.6410 C   0  0  0  0  0  0
   -1.3040    1.8430   -2.2230 H   0  0  0  0  0  0
   -0.9040   -0.2360   -1.7390 C   0  0  0  0  0  0
   -1.9790   -0.7220   -2.6780 C   0  0  0  0  0  0
   -2.6830   -1.3750   -2.1530 H   0  0  0  0  0  0
   -1.5310   -1.2600   -3.5200 H   0  0  0  0  0  0
   -2.5610    0.1090   -3.0900 H   0  0  0  0  0  0
    1.0860    3.2030   -0.0280 H   0  0  0  0  0  0
    5.5800   -3.4180    2.0720 C   0  0  2  0  0  0
    5.4000   -3.5700    3.1480 H   0  0  0  0  0  0
   -0.1090   -1.1290   -0.9670 C   0  0  0  0  0  0
   -0.3300   -2.6330   -1.0750 C   0  0  0  0  0  0
   -1.1620   -3.1840    0.0510 C   0  0  0  0  0  0
   -1.9650   -2.5280    0.3870 H   0  0  0  0  0  0
   -1.0100   -4.3700    0.6740 C   0  0  0  0  0  0
   -1.9140   -4.7540    1.8160 C   0  0  0  0  0  0
   -2.6420   -3.9720    2.0530 H   0  0  0  0  0  0
   -1.3230   -4.9410    2.7190 H   0  0  0  0  0  0
   -2.4710   -5.6640    1.5700 H   0  0  0  0  0  0
    0.0200   -5.4070    0.3220 C   0  0  0  0  0  0
    0.5850   -5.1690   -0.5820 H   0  0  0  0  0  0
   -0.4640   -6.3740    0.1480 H   0  0  0  0  0  0
    0.7340   -5.5220    1.1440 H   0  0  0  0  0  0
    0.6480   -3.1160   -1.1540 H   0  0  0  0  0  0
   -0.8290   -2.8820   -2.0170 H   0  0  0  0  0  0
    0.8730   -0.5970   -0.0850 C   0  0  0  0  0  0
    1.6390   -1.4350    0.9260 C   0  0  2  0  0  0
    1.6950   -2.4750    0.5920 H   0  0  0  0  0  0
    0.8720   -1.3320    2.1350 O   0  0  0  0  0  0
    1.1120   -2.3630    3.0800 C   0  0  0  0  0  0
    0.3590   -2.2840    3.8680 H   0  0  0  0  0  0
    2.0960   -2.2430    3.5400 H   0  0  0  0  0  0
    1.0280   -3.3510    2.6210 H   0  0  0  0  0  0
    3.0340   -0.9060    1.1690 C   0  0  0  0  0  0
    3.2720    0.4850    1.1820 C   0  0  0  0  0  0
    2.1550    1.3660    0.7850 C   0  0  0  0  0  0
    2.1030    2.5690    1.0300 O   0  0  0  0  0  0
    4.1130   -1.7480    1.4340 C   0  0  0  0  0  0
    4.2090   -3.2290    1.3970 C   0  0  0  0  0  0
    6.3270   -2.1800    1.9460 O   0  0  0  0  0  0
    6.8850   -4.4190    0.0940 C   0  0  0  0  0  0
    7.5240   -3.5370   -0.0120 H   0  0  0  0  0  0
    6.0450   -4.3230   -0.6010 H   0  0  0  0  0  0
    7.4530   -5.2940   -0.2440 H   0  0  0  0  0  0
    7.6340   -4.8360    2.4350 C   0  0  0  0  0  0
    8.3110   -3.9760    2.4240 H   0  0  0  0  0  0
    8.1950   -5.7210    2.1140 H   0  0  0  0  0  0
    7.3300   -5.0260    3.4710 H   0  0  0  0  0  0
    4.1890   -3.5710    0.3590 H   0  0  0  0  0  0
    3.4230   -3.7380    1.9610 H   0  0  0  0  0  0
    6.4080   -4.6120    1.5390 C   0  0  0  0  0  0
    5.6210   -5.8080    1.6150 O   0  0  0  0  0  0
    5.0520   -5.8570    0.8280 H   0  0  0  0  0  0
    5.3660   -1.2290    1.7230 C   0  0  0  0  0  0
    5.6140    0.1280    1.7540 C   0  0  0  0  0  0
    6.6130    0.4880    1.9720 H   0  0  0  0  0  0
    4.5530    0.9920    1.4750 C   0  0  0  0  0  0
    4.7910    2.3380    1.4520 O   0  0  0  0  0  0
    5.7050    2.5160    1.7260 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 14  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
 12 42  1  0  0  0
 12 43  1  0  0  0
 12 54  1  0  0  0
 14 15  1  0  0  0
 14 29  2  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  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
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 60  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 57  2  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 43 57  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 44 54  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 48 54  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
 57 58  1  0  0  0
 58 59  1  0  0  0
 58 60  2  0  0  0
 60 61  1  0  0  0
 61 62  1  0  0  0
M  END
> <s_m_entry_id>
157

> <s_m_entry_name>
CamMedNP_druglike.157

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   438.519

> <r_qp_dipole>
     7.020

> <r_qp_SASA>
   685.898

> <r_qp_FOSA>
   428.847

> <r_qp_FISA>
   148.647

> <r_qp_PISA>
   108.403

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1324.439

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0372060

> <r_qp_ACxDN^.5/SA>
   0.0068520

> <r_qp_glob>
   0.8503420

> <r_qp_QPpolrz>
    43.391

> <r_qp_QPlogPC16>
    12.521

> <r_qp_QPlogPoct>
    18.813

> <r_qp_QPlogPw>
     7.668

> <r_qp_QPlogPo/w>
     4.749

> <r_qp_QPlogS>
    -5.898

> <r_qp_CIQPlogS>
    -7.087

> <r_qp_QPlogHERG>
    -4.471

> <r_qp_QPPCaco>
   385.726

> <r_qp_QPlogBB>
    -1.229

> <r_qp_QPPMDCK>
   176.671

> <r_qp_QPlogKp>
    -3.205

> <r_qp_IP(eV)>
     8.917

> <r_qp_EA(eV)>
     0.834

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     1.021

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.090

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000346

$$$$
ZTF_UY_187
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    1.1900    0.2930   -0.1940 C   0  0  0  0  0  0
   -0.0610    0.8400   -0.5340 C   0  0  0  0  0  0
   -0.1770    2.2940   -0.9510 C   0  0  0  0  0  0
   -0.2890    3.2190    0.2320 C   0  0  0  0  0  0
    0.5940    3.2240    0.8720 H   0  0  0  0  0  0
   -1.3110    4.0320    0.5640 C   0  0  0  0  0  0
   -2.6000    4.1670   -0.1960 C   0  0  0  0  0  0
   -2.6940    3.4710   -1.0310 H   0  0  0  0  0  0
   -2.6930    5.1820   -0.5980 H   0  0  0  0  0  0
   -3.4500    3.9850    0.4700 H   0  0  0  0  0  0
   -1.2230    4.9050    1.7890 C   0  0  0  0  0  0
   -1.3220    5.9600    1.5110 H   0  0  0  0  0  0
   -0.2710    4.7890    2.3180 H   0  0  0  0  0  0
   -2.0250    4.6540    2.4920 H   0  0  0  0  0  0
   -0.9970    2.4170   -1.6640 H   0  0  0  0  0  0
    0.7120    2.5800   -1.5280 H   0  0  0  0  0  0
   -1.2080    0.0200   -0.4440 C   0  0  0  0  0  0
   -2.4030    0.6010   -0.7820 O   0  0  0  0  0  0
   -1.1060   -1.3250   -0.0550 C   0  0  0  0  0  0
   -2.3070   -2.1500   -0.0060 C   0  0  0  0  0  0
   -2.2220   -3.2080    0.2180 H   0  0  0  0  0  0
   -3.4890   -1.5680   -0.2200 C   0  0  0  0  0  0
   -4.3930   -2.1700   -0.1610 H   0  0  0  0  0  0
   -3.6350   -0.0980   -0.5170 C   0  0  0  0  0  0
   -4.4950    0.0810   -1.7740 C   0  0  0  0  0  0
   -4.0130   -0.3790   -2.6460 H   0  0  0  0  0  0
   -4.6160    1.1440   -2.0160 H   0  0  0  0  0  0
   -5.4910   -0.3610   -1.6590 H   0  0  0  0  0  0
   -4.3070    0.6010    0.6700 C   0  0  0  0  0  0
   -5.2820    0.1610    0.9080 H   0  0  0  0  0  0
   -4.4550    1.6670    0.4630 H   0  0  0  0  0  0
   -3.6770    0.5460    1.5660 H   0  0  0  0  0  0
    0.1520   -1.8480    0.2660 C   0  0  0  0  0  0
    0.2520   -3.1670    0.6490 O   0  0  0  0  0  0
    1.2050   -3.3520    0.8430 H   0  0  0  0  0  0
    1.2910   -1.0370    0.2010 C   0  0  0  0  0  0
    2.6100   -1.5800    0.5520 C   0  0  0  0  0  0
    2.6850   -2.7570    0.8960 O   0  0  0  0  0  0
    3.7730   -0.6670    0.4740 C   0  0  0  0  0  0
    5.1460   -1.0990    0.7860 C   0  0  0  0  0  0
    3.5180    0.5840    0.0690 C   0  0  0  0  0  0
    4.2760    1.3490   -0.0540 H   0  0  0  0  0  0
    2.2940    1.1100   -0.2640 O   0  0  0  0  0  0
    5.6780   -2.2520    0.1870 C   0  0  0  0  0  0
    5.0780   -2.8380   -0.5070 H   0  0  0  0  0  0
    6.9830   -2.6680    0.4670 C   0  0  0  0  0  0
    7.3650   -3.5630   -0.0150 H   0  0  0  0  0  0
    7.7670   -1.9330    1.3530 C   0  0  0  0  0  0
    9.0450   -2.3280    1.6350 O   0  0  0  0  0  0
    9.2280   -3.1580    1.1660 H   0  0  0  0  0  0
    7.2500   -0.7900    1.9620 C   0  0  0  0  0  0
    8.0300   -0.0820    2.8350 O   0  0  0  0  0  0
    7.5090    0.6450    3.2100 H   0  0  0  0  0  0
    5.9460   -0.3720    1.6840 C   0  0  0  0  0  0
    5.5440    0.5140    2.1690 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 36  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 33  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 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 36  2  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 40 44  2  0  0  0
 40 54  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 54  2  0  0  0
 52 53  1  0  0  0
 54 55  1  0  0  0
M  END
> <s_m_entry_id>
158

> <s_m_entry_name>
CamMedNP_druglike.158

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   420.461

> <r_qp_dipole>
     3.745

> <r_qp_SASA>
   703.886

> <r_qp_FOSA>
   295.466

> <r_qp_FISA>
   166.086

> <r_qp_PISA>
   242.333

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1284.546

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0109190

> <r_qp_ACxDN^.5/SA>
   0.0090410

> <r_qp_glob>
   0.8118880

> <r_qp_QPpolrz>
    43.715

> <r_qp_QPlogPC16>
    13.501

> <r_qp_QPlogPoct>
    20.074

> <r_qp_QPlogPw>
    10.229

> <r_qp_QPlogPo/w>
     4.420

> <r_qp_QPlogS>
    -6.323

> <r_qp_CIQPlogS>
    -7.008

> <r_qp_QPlogHERG>
    -5.732

> <r_qp_QPPCaco>
   263.573

> <r_qp_QPlogBB>
    -1.478

> <r_qp_QPPMDCK>
   117.061

> <r_qp_QPlogKp>
    -3.151

> <r_qp_IP(eV)>
     8.724

> <r_qp_EA(eV)>
     0.747

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.911

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    96.152

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.668

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000141

$$$$
ZTF_UY_229
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    1.2630    0.0820    0.3890 C   0  0  0  0  0  0
   -0.0440    0.6010    0.4730 C   0  0  0  0  0  0
   -0.2780    2.0780    0.7360 C   0  0  0  0  0  0
   -0.2680    2.8910   -0.5320 C   0  0  0  0  0  0
    0.7080    2.9390   -1.0140 H   0  0  0  0  0  0
   -1.2890    3.5540   -1.1100 C   0  0  0  0  0  0
   -2.7000    3.6040   -0.5930 C   0  0  0  0  0  0
   -2.8440    3.0670    0.3460 H   0  0  0  0  0  0
   -3.3840    3.1670   -1.3280 H   0  0  0  0  0  0
   -2.9990    4.6430   -0.4200 H   0  0  0  0  0  0
   -1.0740    4.3200   -2.3890 C   0  0  0  0  0  0
   -1.3120    5.3790   -2.2410 H   0  0  0  0  0  0
   -1.7200    3.9260   -3.1800 H   0  0  0  0  0  0
   -0.0400    4.2600   -2.7440 H   0  0  0  0  0  0
    0.5060    2.4650    1.4000 H   0  0  0  0  0  0
   -1.1940    2.2140    1.3180 H   0  0  0  0  0  0
   -1.1310   -0.2700    0.2730 C   0  0  0  0  0  0
   -2.3810    0.2880    0.3400 O   0  0  0  0  0  0
   -0.9250   -1.6270   -0.0160 C   0  0  0  0  0  0
   -2.0870   -2.4640   -0.3140 C   0  0  0  0  0  0
   -1.9610   -3.4590   -0.7230 H   0  0  0  0  0  0
   -3.3050   -1.9700   -0.0820 C   0  0  0  0  0  0
   -4.1770   -2.5890   -0.2750 H   0  0  0  0  0  0
   -3.5270   -0.5770    0.4480 C   0  0  0  0  0  0
   -4.6360    0.1030   -0.3650 C   0  0  0  0  0  0
   -4.3450    0.1990   -1.4180 H   0  0  0  0  0  0
   -4.8170    1.1220   -0.0020 H   0  0  0  0  0  0
   -5.5800   -0.4500   -0.3170 H   0  0  0  0  0  0
   -3.9340   -0.6310    1.9260 C   0  0  0  0  0  0
   -4.0980    0.3780    2.3220 H   0  0  0  0  0  0
   -3.1390   -1.0750    2.5370 H   0  0  0  0  0  0
   -4.8480   -1.2150    2.0770 H   0  0  0  0  0  0
    0.3900   -2.1250   -0.0630 C   0  0  0  0  0  0
    0.6010   -3.4570   -0.3050 O   0  0  0  0  0  0
   -0.0650   -3.9730    0.1780 H   0  0  0  0  0  0
    1.4890   -1.2740    0.1310 C   0  0  0  0  0  0
    2.8870   -1.7560    0.0910 C   0  0  0  0  0  0
    3.1770   -2.9230   -0.1450 O   0  0  0  0  0  0
    3.9550   -0.7610    0.3630 C   0  0  0  0  0  0
    5.3840   -1.1240    0.3890 C   0  0  0  0  0  0
    3.5750    0.5030    0.5670 C   0  0  0  0  0  0
    4.2640    1.3160    0.7640 H   0  0  0  0  0  0
    2.2920    0.9770    0.5730 O   0  0  0  0  0  0
    5.9670   -1.7090   -0.7480 C   0  0  0  0  0  0
    5.3660   -1.8980   -1.6360 H   0  0  0  0  0  0
    7.3180   -2.0660   -0.7580 C   0  0  0  0  0  0
    7.7400   -2.5180   -1.6500 H   0  0  0  0  0  0
    8.0940   -1.8380    0.3750 C   0  0  0  0  0  0
    9.4170   -2.1720    0.4080 O   0  0  0  0  0  0
    9.6480   -2.6010   -0.4330 H   0  0  0  0  0  0
    7.5420   -1.2650    1.5160 C   0  0  0  0  0  0
    8.1750   -1.1040    2.3830 H   0  0  0  0  0  0
    6.1910   -0.9140    1.5200 C   0  0  0  0  0  0
    5.6380   -0.3650    2.6470 O   0  0  0  0  0  0
    6.3060   -0.3430    3.3510 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 36  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 33  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 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 36  2  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 40 44  2  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
 54 55  1  0  0  0
M  END
> <s_m_entry_id>
159

> <s_m_entry_name>
CamMedNP_druglike.159

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   420.461

> <r_qp_dipole>
     3.086

> <r_qp_SASA>
   706.130

> <r_qp_FOSA>
   296.507

> <r_qp_FISA>
   161.925

> <r_qp_PISA>
   247.698

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1286.658

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0074020

> <r_qp_ACxDN^.5/SA>
   0.0090120

> <r_qp_glob>
   0.8101940

> <r_qp_QPpolrz>
    43.851

> <r_qp_QPlogPC16>
    13.532

> <r_qp_QPlogPoct>
    20.055

> <r_qp_QPlogPw>
    10.243

> <r_qp_QPlogPo/w>
     4.467

> <r_qp_QPlogS>
    -6.363

> <r_qp_CIQPlogS>
    -7.008

> <r_qp_QPlogHERG>
    -5.785

> <r_qp_QPPCaco>
   288.645

> <r_qp_QPlogBB>
    -1.443

> <r_qp_QPPMDCK>
   129.142

> <r_qp_QPlogKp>
    -3.055

> <r_qp_IP(eV)>
     8.709

> <r_qp_EA(eV)>
     0.526

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.916

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.073

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000161

$$$$
AN_UY_049
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
    2.1240    0.2670    0.4000 C   0  0  0  0  0  0
    0.7520    0.3120    0.6410 C   0  0  0  0  0  0
    0.1620    1.1890    0.3870 H   0  0  0  0  0  0
    0.1420   -0.7930    1.2070 C   0  0  0  0  0  0
   -1.2040   -0.7690    1.4410 O   0  0  0  0  0  0
   -1.3940   -1.6450    1.8350 H   0  0  0  0  0  0
    0.8720   -1.9380    1.5360 C   0  0  0  0  0  0
    0.1270   -2.9610    2.0620 O   0  0  0  0  0  0
    0.6760   -3.7560    2.1460 H   0  0  0  0  0  0
    2.2550   -1.9940    1.3190 C   0  0  0  0  0  0
    2.8730   -0.8660    0.7320 C   0  0  0  0  0  0
    4.2260   -0.9460    0.5000 O   0  0  0  0  0  0
    4.8750    0.1370   -0.0350 C   0  0  0  0  0  0
    4.2540    1.3290   -0.4010 C   0  0  0  0  0  0
    2.7980    1.4140   -0.2180 C   0  0  0  0  0  0
    2.1320    2.3820   -0.5660 O   0  0  0  0  0  0
    6.2510   -0.0190   -0.2090 C   0  0  0  0  0  0
    6.7340   -0.9520    0.0730 H   0  0  0  0  0  0
    7.0160    1.0190   -0.7400 C   0  0  0  0  0  0
    8.3540    0.7630   -0.8520 O   0  0  0  0  0  0
    6.4180    2.2330   -1.0920 C   0  0  0  0  0  0
    7.2730    3.3200   -1.5600 C   0  0  0  0  0  0
    6.8760    4.3190   -1.6980 H   0  0  0  0  0  0
    8.5620    3.0580   -1.7950 C   0  0  0  0  0  0
    9.2070    3.8550   -2.1590 H   0  0  0  0  0  0
    9.1760    1.6950   -1.5840 C   0  0  0  0  0  0
   10.4650    1.8440   -0.7650 C   0  0  0  0  0  0
   10.2520    2.2650    0.2260 H   0  0  0  0  0  0
   11.1960    2.4900   -1.2620 H   0  0  0  0  0  0
   10.9320    0.8680   -0.5900 H   0  0  0  0  0  0
    9.4980    1.0550   -2.9390 C   0  0  0  0  0  0
    8.5850    0.8970   -3.5250 H   0  0  0  0  0  0
    9.9520    0.0660   -2.8050 H   0  0  0  0  0  0
   10.1830    1.6720   -3.5310 H   0  0  0  0  0  0
    5.0260    2.3720   -0.9350 C   0  0  0  0  0  0
    4.4130    3.5400   -1.3000 O   0  0  0  0  0  0
    4.7880    3.8300   -2.1480 H   0  0  0  0  0  0
    3.0810   -3.2200    1.6530 C   0  0  0  0  0  0
    2.6600   -3.7270    2.5290 H   0  0  0  0  0  0
    4.0740   -2.9120    1.9910 H   0  0  0  0  0  0
    3.1280   -4.1940    0.5070 C   0  0  0  0  0  0
    2.1560   -4.5880    0.2130 H   0  0  0  0  0  0
    4.2060   -4.6230   -0.1790 C   0  0  0  0  0  0
    5.6280   -4.2030    0.0700 C   0  0  0  0  0  0
    5.7420   -3.5050    0.9010 H   0  0  0  0  0  0
    6.0360   -3.7160   -0.8220 H   0  0  0  0  0  0
    6.2440   -5.0790    0.2950 H   0  0  0  0  0  0
    4.0470   -5.6060   -1.3110 C   0  0  0  0  0  0
    4.6120   -6.5200   -1.1010 H   0  0  0  0  0  0
    4.4200   -5.1720   -2.2450 H   0  0  0  0  0  0
    3.0020   -5.8920   -1.4730 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 10  1  0  0  0
  8  9  1  0  0  0
 10 11  2  0  0  0
 10 38  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 35  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
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 35  2  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 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
 35 36  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
M  END
> <s_m_entry_id>
160

> <s_m_entry_name>
CamMedNP_druglike.160

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   394.423

> <r_qp_dipole>
     7.340

> <r_qp_SASA>
   662.944

> <r_qp_FOSA>
   332.281

> <r_qp_FISA>
   161.511

> <r_qp_PISA>
   169.151

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1198.704

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0449440

> <r_qp_ACxDN^.5/SA>
   0.0096000

> <r_qp_glob>
   0.8231830

> <r_qp_QPpolrz>
    40.223

> <r_qp_QPlogPC16>
    12.139

> <r_qp_QPlogPoct>
    19.228

> <r_qp_QPlogPw>
     9.823

> <r_qp_QPlogPo/w>
     3.830

> <r_qp_QPlogS>
    -5.766

> <r_qp_CIQPlogS>
    -6.360

> <r_qp_QPlogHERG>
    -5.200

> <r_qp_QPPCaco>
   291.267

> <r_qp_QPlogBB>
    -1.327

> <r_qp_QPPMDCK>
   130.410

> <r_qp_QPlogKp>
    -3.420

> <r_qp_IP(eV)>
     8.722

> <r_qp_EA(eV)>
     0.615

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.729

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.478

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.388

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.000257

$$$$
TAL_UDS_042_1
                    3D
 Structure written by MMmdl.
 79 83  0  0  1  0            999 V2000
   23.6150    5.6310   -4.7050 O   0  0  0  0  0  0
   23.1410    6.9630   -4.7270 C   0  0  2  0  0  0
   23.7850    7.4780   -5.4520 H   0  0  0  0  0  0
   23.2940    7.6630   -3.5140 O   0  0  0  0  0  0
   24.2350    7.8980   -3.4490 H   0  0  0  0  0  0
   21.7250    7.0830   -5.2960 C   0  0  0  0  0  0
   21.7450    6.6380   -6.2980 H   0  0  0  0  0  0
   21.5200    8.1530   -5.4380 H   0  0  0  0  0  0
   20.5230    6.4780   -4.5020 C   0  0  2  0  0  0
   20.3570    7.2740   -3.1800 C   0  0  0  0  0  0
   20.2090    8.3420   -3.3740 H   0  0  0  0  0  0
   21.2230    7.2090   -2.5200 H   0  0  0  0  0  0
   19.5090    6.9040   -2.5940 H   0  0  0  0  0  0
   20.7460    4.9650   -4.1930 C   0  0  2  0  0  0
   19.8290    4.6390   -3.6770 H   0  0  0  0  0  0
   21.8680    4.6280   -3.1830 C   0  0  0  0  0  0
   21.7050    3.5900   -2.8560 H   0  0  0  0  0  0
   21.6940    5.2000   -2.2650 H   0  0  0  0  0  0
   23.3440    4.7790   -3.5980 C   0  0  2  0  0  0
   24.2300    5.1280   -2.3900 C   0  0  0  0  0  0
   23.9020    6.0410   -1.8870 H   0  0  0  0  0  0
   25.2690    5.2900   -2.7020 H   0  0  0  0  0  0
   24.2200    4.3340   -1.6350 H   0  0  0  0  0  0
   23.8410    3.4230   -4.1180 C   0  0  0  0  0  0
   23.7770    3.2740   -5.2090 H   0  0  0  0  0  0
   24.2440    2.5040   -3.4080 O   0  0  0  0  0  0
   19.2170    6.6530   -5.4300 C   0  0  1  0  0  0
   19.5010    7.3200   -6.2580 H   0  0  0  0  0  0
   18.7000    5.3320   -6.0670 C   0  0  2  0  0  0
   18.2320    4.7580   -5.2520 H   0  0  0  0  0  0
   19.8780    4.4930   -6.5740 C   0  0  0  0  0  0
   20.4330    5.0560   -7.3340 H   0  0  0  0  0  0
   19.5370    3.5780   -7.0700 H   0  0  0  0  0  0
   20.8470    4.1010   -5.4610 C   0  0  0  0  0  0
   21.8520    4.1280   -5.8900 H   0  0  0  0  0  0
   20.6660    3.0550   -5.1830 H   0  0  0  0  0  0
   17.5560    5.5640   -7.1520 C   0  0  1  0  0  0
   16.7150    4.2580   -7.1470 C   0  0  0  0  0  0
   17.3510    3.3660   -7.1490 H   0  0  0  0  0  0
   16.0750    4.1520   -8.0230 H   0  0  0  0  0  0
   16.0800    4.2000   -6.2550 H   0  0  0  0  0  0
   16.6720    6.7770   -6.8070 C   0  0  0  0  0  0
   16.8620    7.5020   -5.6880 C   0  0  0  0  0  0
   16.2250    8.3610   -5.4810 H   0  0  0  0  0  0
   18.0050    7.3160   -4.7420 C   0  0  0  0  0  0
   17.6580    6.7350   -3.8810 H   0  0  0  0  0  0
   18.2830    8.3140   -4.3880 H   0  0  0  0  0  0
   15.6450    7.2960   -7.8350 C   0  0  1  0  0  0
   15.3700    8.3120   -7.5140 H   0  0  0  0  0  0
   16.2900    7.4460   -9.2480 C   0  0  2  0  0  0
   17.0920    6.1810   -9.6270 C   0  0  0  0  0  0
   17.6170    6.3330  -10.5790 H   0  0  0  0  0  0
   16.4120    5.3400   -9.8010 H   0  0  0  0  0  0
   18.1380    5.7890   -8.5710 C   0  0  0  0  0  0
   18.9130    6.5660   -8.5360 H   0  0  0  0  0  0
   18.6350    4.8770   -8.9260 H   0  0  0  0  0  0
   17.2650    8.6390   -9.2580 C   0  0  0  0  0  0
   17.6670    9.2800   -8.3010 O   0  0  0  0  0  0
   17.7160    8.9430  -10.4960 O   0  0  0  0  0  0
   18.3570    9.6690  -10.3430 H   0  0  0  0  0  0
   15.2180    7.7560  -10.3260 C   0  0  0  0  0  0
   15.6490    7.6400  -11.3290 H   0  0  0  0  0  0
   14.9240    8.8120  -10.2610 H   0  0  0  0  0  0
   13.9630    6.8920  -10.2500 C   0  0  0  0  0  0
   14.2260    5.8580  -10.5060 H   0  0  0  0  0  0
   13.2600    7.2250  -11.0250 H   0  0  0  0  0  0
   13.2860    6.9340   -8.8700 C   0  0  0  0  0  0
   12.0960    5.9480   -8.8790 C   0  0  0  0  0  0
   12.4300    4.9240   -9.0770 H   0  0  0  0  0  0
   11.3700    6.2150   -9.6550 H   0  0  0  0  0  0
   11.5680    5.9450   -7.9190 H   0  0  0  0  0  0
   12.7140    8.3380   -8.5770 C   0  0  0  0  0  0
   12.1550    8.3540   -7.6350 H   0  0  0  0  0  0
   12.0230    8.6490   -9.3700 H   0  0  0  0  0  0
   13.4920    9.1020   -8.5050 H   0  0  0  0  0  0
   14.3170    6.4910   -7.8020 C   0  0  2  0  0  0
   14.5100    5.4300   -7.9610 H   0  0  0  0  0  0
   13.7170    6.6000   -6.5060 O   0  0  0  0  0  0
   14.3760    6.3010   -5.8540 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  4  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 14  1  0  0  0
  9 27  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 34  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 24  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
 24 26  2  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 45  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 37  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
 34 36  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 54  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  2  0  0  0
 42 48  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 76  1  0  0  0
 50 51  1  0  0  0
 50 57  1  0  0  0
 50 61  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 57 58  2  0  0  0
 57 59  1  0  0  0
 59 60  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 64 67  1  0  0  0
 67 68  1  0  0  0
 67 72  1  0  0  0
 67 76  1  0  0  0
 68 69  1  0  0  0
 68 70  1  0  0  0
 68 71  1  0  0  0
 72 73  1  0  0  0
 72 74  1  0  0  0
 72 75  1  0  0  0
 76 77  1  0  0  0
 76 78  1  0  0  0
 78 79  1  0  0  0
M  END
> <s_m_entry_id>
161

> <s_m_entry_name>
CamMedNP_druglike.161

> <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>
   488.663

> <r_qp_dipole>
     3.382

> <r_qp_SASA>
   693.530

> <r_qp_FOSA>
   506.797

> <r_qp_FISA>
   169.331

> <r_qp_PISA>
    17.402

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1428.575

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     8.150

> <r_qp_dip^2/V>
   0.0080060

> <r_qp_ACxDN^.5/SA>
   0.0203540

> <r_qp_glob>
   0.8845090

> <r_qp_QPpolrz>
    48.615

> <r_qp_QPlogPC16>
    13.360

> <r_qp_QPlogPoct>
    25.255

> <r_qp_QPlogPw>
    14.198

> <r_qp_QPlogPo/w>
     4.013

> <r_qp_QPlogS>
    -5.271

> <r_qp_CIQPlogS>
    -5.544

> <r_qp_QPlogHERG>
    -1.676

> <r_qp_QPPCaco>
    62.191

> <r_qp_QPlogBB>
    -1.121

> <r_qp_QPPMDCK>
    31.257

> <r_qp_QPlogKp>
    -4.195

> <r_qp_IP(eV)>
     9.645

> <r_qp_EA(eV)>
    -0.684

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.583

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.549

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.530

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
20

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.000167

$$$$
PTA_UDS_029
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
    1.4080    0.5920    0.2940 C   0  0  0  0  0  0
    0.1390    1.1900    0.3120 C   0  0  0  0  0  0
    0.0220    2.2380    0.0400 H   0  0  0  0  0  0
   -0.9830    0.4460    0.6800 C   0  0  0  0  0  0
   -1.9590    0.9190    0.6900 H   0  0  0  0  0  0
   -0.8150   -0.8880    1.0280 C   0  0  0  0  0  0
   -1.8660   -1.6790    1.4050 O   0  0  0  0  0  0
   -2.6770   -1.1410    1.3810 H   0  0  0  0  0  0
    0.4500   -1.4780    1.0090 C   0  0  0  0  0  0
    0.5540   -2.7960    1.3680 O   0  0  0  0  0  0
   -0.3650   -3.0650    1.5750 H   0  0  0  0  0  0
    1.5740   -0.7420    0.6390 C   0  0  0  0  0  0
    2.7880   -1.3730    0.6410 O   0  0  0  0  0  0
    3.9150   -0.6680    0.2810 C   0  0  0  0  0  0
    3.8900    0.6800   -0.0980 C   0  0  0  0  0  0
    2.5900    1.3730   -0.0810 C   0  0  0  0  0  0
    2.4520    2.5600   -0.3510 O   0  0  0  0  0  0
    5.1320   -1.3790    0.3170 C   0  0  0  0  0  0
    5.1610   -2.8470    0.7080 C   0  0  0  0  0  0
    5.0590   -3.7560   -0.4880 C   0  0  0  0  0  0
    5.8940   -3.6580   -1.1820 H   0  0  0  0  0  0
    4.0980   -4.6550   -0.7810 C   0  0  0  0  0  0
    4.1820   -5.4780   -2.0410 C   0  0  0  0  0  0
    4.2170   -6.5450   -1.7950 H   0  0  0  0  0  0
    5.0730   -5.2450   -2.6340 H   0  0  0  0  0  0
    3.3060   -5.2950   -2.6720 H   0  0  0  0  0  0
    2.8840   -4.9390    0.0580 C   0  0  0  0  0  0
    2.8610   -4.3830    0.9970 H   0  0  0  0  0  0
    2.8450   -6.0030    0.3140 H   0  0  0  0  0  0
    1.9760   -4.6860   -0.5000 H   0  0  0  0  0  0
    4.3910   -3.0460    1.4590 H   0  0  0  0  0  0
    6.0980   -3.0710    1.2340 H   0  0  0  0  0  0
    6.3200   -0.7180   -0.0540 C   0  0  0  0  0  0
    6.3040    0.6240   -0.4600 C   0  0  0  0  0  0
    5.0840    1.3220   -0.4580 C   0  0  0  0  0  0
    5.0540    2.6430   -0.8210 O   0  0  0  0  0  0
    5.8280    3.0910   -0.4410 H   0  0  0  0  0  0
    7.4680   -1.4690   -0.0380 O   0  0  0  0  0  0
    8.7410   -0.7970   -0.1010 C   0  0  0  0  0  0
    9.6480   -1.7140   -0.9310 C   0  0  0  0  0  0
   10.6710   -1.3270   -1.0010 H   0  0  0  0  0  0
    9.2560   -1.8360   -1.9480 H   0  0  0  0  0  0
    9.6910   -2.7190   -0.4950 H   0  0  0  0  0  0
    9.2860   -0.6910    1.3280 C   0  0  0  0  0  0
    8.6300   -0.0750    1.9560 H   0  0  0  0  0  0
   10.2900   -0.2550    1.3520 H   0  0  0  0  0  0
    9.3260   -1.6780    1.8040 H   0  0  0  0  0  0
    8.6930    0.5660   -0.7410 C   0  0  0  0  0  0
    9.6300    1.0180   -1.0590 H   0  0  0  0  0  0
    7.5500    1.2320   -0.9250 C   0  0  0  0  0  0
    7.5440    2.1980   -1.4160 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 33  2  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 27  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
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  2  0  0  0
 34 50  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
M  END
> <s_m_entry_id>
162

> <s_m_entry_name>
CamMedNP_druglike.162

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   394.423

> <r_qp_dipole>
     1.812

> <r_qp_SASA>
   640.985

> <r_qp_FOSA>
   300.393

> <r_qp_FISA>
   147.563

> <r_qp_PISA>
   193.029

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1184.213

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0027720

> <r_qp_ACxDN^.5/SA>
   0.0099280

> <r_qp_glob>
   0.8445080

> <r_qp_QPpolrz>
    39.871

> <r_qp_QPlogPC16>
    12.079

> <r_qp_QPlogPoct>
    18.574

> <r_qp_QPlogPw>
     9.837

> <r_qp_QPlogPo/w>
     3.875

> <r_qp_QPlogS>
    -5.383

> <r_qp_CIQPlogS>
    -6.360

> <r_qp_QPlogHERG>
    -4.969

> <r_qp_QPPCaco>
   394.966

> <r_qp_QPlogBB>
    -1.117

> <r_qp_QPPMDCK>
   181.250

> <r_qp_QPlogKp>
    -3.079

> <r_qp_IP(eV)>
     8.757

> <r_qp_EA(eV)>
     0.589

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.701

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.107

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.642

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.001361

$$$$
BNG_UY_007
                    3D
 Structure written by MMmdl.
 61 64  0  0  1  0            999 V2000
    1.1610    1.1090   -0.0340 C   0  0  0  0  0  0
    1.9600    1.8430   -0.0930 H   0  0  0  0  0  0
   -0.1060    1.4740    0.3840 C   0  0  0  0  0  0
   -1.1230    0.5400    0.4610 C   0  0  0  0  0  0
   -0.9320   -0.7860    0.1210 C   0  0  0  0  0  0
   -1.7590   -1.4830    0.1800 H   0  0  0  0  0  0
    0.3400   -1.1690   -0.3080 C   0  0  0  0  0  0
    0.5580   -2.4590   -0.7020 O   0  0  0  0  0  0
   -0.2550   -2.9800   -0.5830 H   0  0  0  0  0  0
    1.3870   -0.2330   -0.3700 C   0  0  0  0  0  0
    2.7480   -0.6000   -0.8080 C   0  0  0  0  0  0
    3.4170   -1.8080   -0.1890 C   0  0  0  0  0  0
    2.7680   -2.2450    0.5780 H   0  0  0  0  0  0
    4.3020   -1.4520    0.3530 H   0  0  0  0  0  0
    3.7680   -2.8410   -1.2580 C   0  0  2  0  0  0
    3.6270   -4.1480   -0.6900 O   0  0  0  0  0  0
    4.0190   -4.7740   -1.3230 H   0  0  0  0  0  0
    3.0480   -2.8010   -2.0850 H   0  0  0  0  0  0
    5.1710   -2.6750   -1.8100 C   0  0  0  0  0  0
    3.3150    0.1240   -1.6220 O   0  0  0  0  0  0
    6.2930   -3.1120   -1.0850 C   0  0  0  0  0  0
    6.1520   -3.5820   -0.1120 H   0  0  0  0  0  0
    7.5930   -2.9470   -1.5890 C   0  0  0  0  0  0
    7.7670   -2.3540   -2.8420 C   0  0  0  0  0  0
    6.6620   -1.8980   -3.5610 C   0  0  0  0  0  0
    6.8050   -1.4170   -4.5250 H   0  0  0  0  0  0
    5.3730   -2.0560   -3.0500 C   0  0  0  0  0  0
    4.5270   -1.6820   -3.6230 H   0  0  0  0  0  0
   -0.5990    2.7950    0.8260 C   0  0  0  0  0  0
   -0.4030    3.5850    0.0970 H   0  0  0  0  0  0
   -0.1400    3.0720    1.7820 H   0  0  0  0  0  0
   -2.0980    2.4810    1.0160 C   0  0  1  0  0  0
   -3.0460    3.2640    0.0670 C   0  0  0  0  0  0
   -4.5140    2.9850    0.4200 C   0  0  0  0  0  0
   -5.1840    3.6070   -0.1840 H   0  0  0  0  0  0
   -4.7190    3.2400    1.4660 H   0  0  0  0  0  0
   -4.7810    1.9350    0.2630 H   0  0  0  0  0  0
   -2.8220    2.9300   -1.4120 C   0  0  0  0  0  0
   -1.8050    3.1820   -1.7320 H   0  0  0  0  0  0
   -3.4900    3.5250   -2.0470 H   0  0  0  0  0  0
   -3.0030    1.8720   -1.6270 H   0  0  0  0  0  0
   -2.8110    4.6690    0.2240 O   0  0  0  0  0  0
   -3.1300    4.9390    1.1020 H   0  0  0  0  0  0
   -2.3590    2.7520    2.0490 H   0  0  0  0  0  0
   -2.3180    1.0500    0.8870 O   0  0  0  0  0  0
    8.7700   -3.4310   -0.7960 C   0  0  0  0  0  0
    8.8330   -4.5230   -0.8790 H   0  0  0  0  0  0
    8.6400   -3.1870    0.2650 H   0  0  0  0  0  0
   10.0500   -2.7830   -1.3020 C   0  0  0  0  0  0
   10.9210   -3.2770   -0.8540 H   0  0  0  0  0  0
   10.0610   -1.7390   -0.9600 H   0  0  0  0  0  0
   10.1190   -2.8100   -2.8370 C   0  0  0  0  0  0
   10.2270   -4.2350   -3.4020 C   0  0  0  0  0  0
    9.3320   -4.8290   -3.1930 H   0  0  0  0  0  0
   11.0950   -4.7630   -2.9930 H   0  0  0  0  0  0
   10.3210   -4.2100   -4.4950 H   0  0  0  0  0  0
   11.3510   -2.0120   -3.2900 C   0  0  0  0  0  0
   11.4160   -1.9790   -4.3840 H   0  0  0  0  0  0
   12.2790   -2.4440   -2.9000 H   0  0  0  0  0  0
   11.2850   -0.9700   -2.9550 H   0  0  0  0  0  0
    8.9860   -2.1550   -3.4340 O   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 29  1  0  0  0
  4  5  2  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 20  2  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 18  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 19 21  2  0  0  0
 19 27  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 44  1  0  0  0
 32 45  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 33 42  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 52 53  1  0  0  0
 52 57  1  0  0  0
 52 61  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
M  END
> <s_m_entry_id>
163

> <s_m_entry_name>
CamMedNP_druglike.163

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   426.508

> <r_qp_dipole>
     4.195

> <r_qp_SASA>
   736.340

> <r_qp_FOSA>
   440.815

> <r_qp_FISA>
   131.302

> <r_qp_PISA>
   164.224

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1345.943

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0130770

> <r_qp_ACxDN^.5/SA>
   0.0063830

> <r_qp_glob>
   0.8006400

> <r_qp_QPpolrz>
    44.142

> <r_qp_QPlogPC16>
    13.076

> <r_qp_QPlogPoct>
    18.512

> <r_qp_QPlogPw>
     7.831

> <r_qp_QPlogPo/w>
     5.054

> <r_qp_QPlogS>
    -6.644

> <r_qp_CIQPlogS>
    -6.830

> <r_qp_QPlogHERG>
    -5.541

> <r_qp_QPPCaco>
   563.334

> <r_qp_QPlogBB>
    -1.284

> <r_qp_QPPMDCK>
   266.047

> <r_qp_QPlogKp>
    -2.593

> <r_qp_IP(eV)>
     8.885

> <r_qp_EA(eV)>
     0.167

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     1.020

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    92.813

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.551

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000247

$$$$
LBS_UY_046_1
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
    1.5990    0.3550    0.9300 C   0  0  0  0  0  0
    0.2280    0.1960    0.6980 C   0  0  0  0  0  0
   -0.4510    1.0620   -0.1110 O   0  0  0  0  0  0
   -1.3870    0.8090   -0.1620 H   0  0  0  0  0  0
   -0.4730   -0.8580    1.2940 C   0  0  0  0  0  0
   -1.5370   -0.9930    1.1220 H   0  0  0  0  0  0
    0.1940   -1.7590    2.1240 C   0  0  0  0  0  0
   -0.3640   -2.5720    2.5790 H   0  0  0  0  0  0
    1.5580   -1.6000    2.3540 C   0  0  0  0  0  0
    2.2260   -2.4770    3.1650 O   0  0  0  0  0  0
    1.6040   -3.1440    3.4990 H   0  0  0  0  0  0
    2.2680   -0.5480    1.7630 C   0  0  0  0  0  0
    3.6110   -0.4750    2.0530 O   0  0  0  0  0  0
    4.3510    0.5290    1.4900 C   0  0  0  0  0  0
    3.8220    1.4910    0.6440 C   0  0  0  0  0  0
    2.3900    1.4380    0.3340 C   0  0  0  0  0  0
    1.9450    2.3090   -0.4100 O   0  0  0  0  0  0
    5.7110    0.5600    1.7990 C   0  0  0  0  0  0
    6.1340   -0.1920    2.4610 H   0  0  0  0  0  0
    6.5350    1.5530    1.2600 C   0  0  0  0  0  0
    7.8510    1.4840    1.6240 O   0  0  0  0  0  0
    6.0080    2.5280    0.4060 C   0  0  0  0  0  0
    6.8930    3.5470   -0.1400 C   0  0  0  0  0  0
    6.4890    4.3100   -0.7970 H   0  0  0  0  0  0
    8.1870    3.5090    0.1880 C   0  0  0  0  0  0
    8.8560    4.2650   -0.2160 H   0  0  0  0  0  0
    8.7790    2.4580    1.1010 C   0  0  2  0  0  0
    9.9020    1.6800    0.3740 C   0  0  0  0  0  0
    9.3990    0.8000   -0.7790 C   0  0  0  0  0  0
   10.5470    0.1460   -1.4990 C   0  0  0  0  0  0
   10.9940   -0.6920   -0.9620 H   0  0  0  0  0  0
   11.0450    0.4680   -2.7090 C   0  0  0  0  0  0
   12.1820   -0.3210   -3.3040 C   0  0  0  0  0  0
   12.5010   -1.1450   -2.6580 H   0  0  0  0  0  0
   13.0490    0.3270   -3.4690 H   0  0  0  0  0  0
   11.8810   -0.7510   -4.2650 H   0  0  0  0  0  0
   10.5650    1.6040   -3.5680 C   0  0  0  0  0  0
    9.8490    2.2590   -3.0660 H   0  0  0  0  0  0
   10.0900    1.2160   -4.4750 H   0  0  0  0  0  0
   11.4100    2.2340   -3.8660 H   0  0  0  0  0  0
    8.7770    1.3760   -1.4690 H   0  0  0  0  0  0
    8.7530    0.0050   -0.3880 H   0  0  0  0  0  0
   10.4100    1.0260    1.0970 H   0  0  0  0  0  0
   10.6600    2.3830    0.0000 H   0  0  0  0  0  0
    9.3740    3.1690    2.3260 C   0  0  0  0  0  0
   10.1500    3.8900    2.0470 H   0  0  0  0  0  0
    9.8120    2.4450    3.0240 H   0  0  0  0  0  0
    8.5960    3.7010    2.8870 H   0  0  0  0  0  0
    4.6420    2.4890    0.1000 C   0  0  0  0  0  0
    4.1110    3.4400   -0.7420 O   0  0  0  0  0  0
    3.1430    3.2430   -0.8270 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 49  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
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 49  2  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 45  1  0  0  0
 28 29  1  0  0  0
 28 43  1  0  0  0
 28 44  1  0  0  0
 29 30  1  0  0  0
 29 41  1  0  0  0
 29 42  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
M  END
> <s_m_entry_id>
164

> <s_m_entry_name>
CamMedNP_druglike.164

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   394.423

> <r_qp_dipole>
     5.386

> <r_qp_SASA>
   679.738

> <r_qp_FOSA>
   288.859

> <r_qp_FISA>
   162.022

> <r_qp_PISA>
   228.856

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1210.806

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0239590

> <r_qp_ACxDN^.5/SA>
   0.0051490

> <r_qp_glob>
   0.8082390

> <r_qp_QPpolrz>
    40.635

> <r_qp_QPlogPC16>
    12.463

> <r_qp_QPlogPoct>
    17.100

> <r_qp_QPlogPw>
     7.602

> <r_qp_QPlogPo/w>
     4.565

> <r_qp_QPlogS>
    -6.402

> <r_qp_CIQPlogS>
    -6.852

> <r_qp_QPlogHERG>
    -5.726

> <r_qp_QPPCaco>
   288.035

> <r_qp_QPlogBB>
    -1.452

> <r_qp_QPPMDCK>
   128.847

> <r_qp_QPlogKp>
    -3.123

> <r_qp_IP(eV)>
     8.619

> <r_qp_EA(eV)>
     0.916

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.980

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.937

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.000118

$$$$
LBS_UY_049_1
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
    1.4080    0.5910   -2.1640 C   0  0  0  0  0  0
    0.2980    1.1090   -2.8420 C   0  0  0  0  0  0
    0.3700    2.2700   -3.5670 O   0  0  0  0  0  0
    1.3020    2.5980   -3.4860 H   0  0  0  0  0  0
   -0.9250    0.4480   -2.7980 C   0  0  0  0  0  0
   -1.7820    0.8550   -3.3270 H   0  0  0  0  0  0
   -1.0410   -0.7390   -2.0730 C   0  0  0  0  0  0
   -2.0000   -1.2470   -2.0460 H   0  0  0  0  0  0
    0.0710   -1.2490   -1.3980 C   0  0  0  0  0  0
   -0.0350   -2.4140   -0.6860 O   0  0  0  0  0  0
   -0.9400   -2.7580   -0.7660 H   0  0  0  0  0  0
    1.3030   -0.5860   -1.4380 C   0  0  0  0  0  0
    2.3540   -1.1360   -0.7530 O   0  0  0  0  0  0
    3.5860   -0.5180   -0.7920 C   0  0  0  0  0  0
    3.8260    0.6720   -1.4930 C   0  0  0  0  0  0
    2.6990    1.2790   -2.2110 C   0  0  0  0  0  0
    2.7530    2.3230   -2.8560 O   0  0  0  0  0  0
    4.6280   -1.1480   -0.0800 C   0  0  0  0  0  0
    5.9040   -0.5760   -0.0910 C   0  0  0  0  0  0
    6.1420    0.6110   -0.7850 C   0  0  0  0  0  0
    7.1430    1.0340   -0.7700 H   0  0  0  0  0  0
    5.1060    1.2330   -1.4840 C   0  0  0  0  0  0
    5.3710    2.3930   -2.1550 O   0  0  0  0  0  0
    6.2970    2.6550   -2.0190 H   0  0  0  0  0  0
    4.4170   -2.3750    0.6800 C   0  0  0  0  0  0
    3.4260   -2.8120    0.7440 H   0  0  0  0  0  0
    5.4660   -2.9440    1.2790 C   0  0  0  0  0  0
    5.3200   -3.8670    1.8360 H   0  0  0  0  0  0
    6.8670   -2.3800    1.2090 C   0  0  2  0  0  0
    7.7410   -3.3510    0.4000 C   0  0  0  0  0  0
    8.7680   -2.9760    0.3170 H   0  0  0  0  0  0
    7.3690   -3.4520   -0.6270 H   0  0  0  0  0  0
    7.7740   -4.3480    0.8520 H   0  0  0  0  0  0
    7.4670   -2.2260    2.6280 C   0  0  0  0  0  0
    6.7500   -1.1810    3.4930 C   0  0  0  0  0  0
    7.3820   -1.0830    4.8550 C   0  0  0  0  0  0
    8.3120   -0.5150    4.8750 H   0  0  0  0  0  0
    6.9200   -1.5930    6.0130 C   0  0  0  0  0  0
    7.6670   -1.3700    7.3020 C   0  0  0  0  0  0
    8.5660   -0.7600    7.1630 H   0  0  0  0  0  0
    7.9800   -2.3280    7.7310 H   0  0  0  0  0  0
    7.0260   -0.8560    8.0260 H   0  0  0  0  0  0
    5.6720   -2.4200    6.1560 C   0  0  0  0  0  0
    5.2210   -2.6940    5.2000 H   0  0  0  0  0  0
    4.9240   -1.8730    6.7390 H   0  0  0  0  0  0
    5.8990   -3.3560    6.6780 H   0  0  0  0  0  0
    5.6810   -1.4020    3.5680 H   0  0  0  0  0  0
    6.8160   -0.1920    3.0230 H   0  0  0  0  0  0
    8.5190   -1.9240    2.5370 H   0  0  0  0  0  0
    7.4610   -3.1970    3.1430 H   0  0  0  0  0  0
    6.9860   -1.0950    0.5640 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 51  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 49  1  0  0  0
 34 50  1  0  0  0
 35 36  1  0  0  0
 35 47  1  0  0  0
 35 48  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
165

> <s_m_entry_name>
CamMedNP_druglike.165

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   394.423

> <r_qp_dipole>
     5.413

> <r_qp_SASA>
   679.803

> <r_qp_FOSA>
   289.242

> <r_qp_FISA>
   165.561

> <r_qp_PISA>
   225.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1213.668

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0241420

> <r_qp_ACxDN^.5/SA>
   0.0051490

> <r_qp_glob>
   0.8094350

> <r_qp_QPpolrz>
    40.713

> <r_qp_QPlogPC16>
    12.487

> <r_qp_QPlogPoct>
    17.146

> <r_qp_QPlogPw>
     7.600

> <r_qp_QPlogPo/w>
     4.555

> <r_qp_QPlogS>
    -6.403

> <r_qp_CIQPlogS>
    -6.852

> <r_qp_QPlogHERG>
    -5.689

> <r_qp_QPPCaco>
   266.616

> <r_qp_QPlogBB>
    -1.483

> <r_qp_QPPMDCK>
   118.522

> <r_qp_QPlogKp>
    -3.202

> <r_qp_IP(eV)>
     8.658

> <r_qp_EA(eV)>
     0.833

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.989

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.222

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
9.8e-05

$$$$
JFA_UY_026_1
                    3D
 Structure written by MMmdl.
 49 50  0  0  1  0            999 V2000
    1.1550    0.5880   -1.0290 C   0  0  0  0  0  0
    2.3170    1.3400   -0.5470 C   0  0  0  0  0  0
    2.4880    2.3040   -1.0210 H   0  0  0  0  0  0
   -0.0290    1.2820   -1.3070 C   0  0  0  0  0  0
   -0.0900    2.3560   -1.1420 H   0  0  0  0  0  0
   -1.1490    0.6060   -1.7890 C   0  0  0  0  0  0
   -2.0580    1.1660   -1.9900 H   0  0  0  0  0  0
   -1.0820   -0.7700   -2.0060 C   0  0  0  0  0  0
   -2.1820   -1.4360   -2.4780 O   0  0  0  0  0  0
   -2.9030   -0.8010   -2.6060 H   0  0  0  0  0  0
    0.0970   -1.4860   -1.7520 C   0  0  0  0  0  0
    0.0570   -2.8320   -2.0090 O   0  0  0  0  0  0
    1.2410   -3.5820   -1.7780 C   0  0  0  0  0  0
    1.0310   -4.6250   -2.0350 H   0  0  0  0  0  0
    1.5290   -3.5520   -0.7220 H   0  0  0  0  0  0
    2.0580   -3.2400   -2.4220 H   0  0  0  0  0  0
    1.2140   -0.7950   -1.2690 C   0  0  0  0  0  0
    2.1480   -1.3140   -1.0820 H   0  0  0  0  0  0
    3.1270    0.9100    0.4320 C   0  0  0  0  0  0
    4.2790    1.6380    0.9250 C   0  0  0  0  0  0
    4.5220    2.8480    0.2990 O   0  0  0  0  0  0
    5.3330    3.2300    0.7140 H   0  0  0  0  0  0
    5.0520    1.1670    1.9150 C   0  0  0  0  0  0
    4.8590    0.2200    2.4040 H   0  0  0  0  0  0
    2.9230   -0.0430    0.9140 H   0  0  0  0  0  0
    6.2200    1.9540    2.3800 C   0  0  0  0  0  0
    7.0120    1.3830    3.5360 C   0  0  0  0  0  0
    8.2210    2.2520    3.8770 C   0  0  0  0  0  0
    8.9720    1.7130    5.0700 C   0  0  0  0  0  0
    7.9060    3.2840    4.0840 H   0  0  0  0  0  0
    8.8970    2.3190    3.0140 H   0  0  0  0  0  0
    7.3410    0.3720    3.2660 H   0  0  0  0  0  0
    6.3420    1.3070    4.4010 H   0  0  0  0  0  0
    6.4880    3.0220    1.8300 O   0  0  0  0  0  0
    8.5940    2.0920    6.3710 C   0  0  0  0  0  0
    7.7670    2.7850    6.4880 H   0  0  0  0  0  0
    9.2720    1.5810    7.4780 C   0  0  0  0  0  0
    9.0120    1.8630    8.7940 O   0  0  0  0  0  0
    7.9600    2.7840    9.0550 C   0  0  0  0  0  0
    7.8860    2.9090   10.1400 H   0  0  0  0  0  0
    7.0000    2.3970    8.6980 H   0  0  0  0  0  0
    8.1770    3.7660    8.6210 H   0  0  0  0  0  0
   10.3280    0.6870    7.2700 C   0  0  0  0  0  0
   11.0060    0.1760    8.3450 O   0  0  0  0  0  0
   10.5710    0.5820    9.1210 H   0  0  0  0  0  0
   10.7140    0.2980    5.9940 C   0  0  0  0  0  0
   11.5370   -0.3990    5.8620 H   0  0  0  0  0  0
   10.0320    0.8100    4.8920 C   0  0  0  0  0  0
   10.3320    0.5030    3.8920 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 19  2  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 11  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 17  2  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
 19 20  1  0  0  0
 19 25  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 26  1  0  0  0
 26 27  1  0  0  0
 26 34  2  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 29 35  2  0  0  0
 29 48  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 43  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 44 45  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
M  END
> <s_m_entry_id>
166

> <s_m_entry_name>
CamMedNP_druglike.166

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
13

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   370.401

> <r_qp_dipole>
     3.401

> <r_qp_SASA>
   712.085

> <r_qp_FOSA>
   287.360

> <r_qp_FISA>
   171.652

> <r_qp_PISA>
   253.073

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1222.527

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0094630

> <r_qp_ACxDN^.5/SA>
   0.0094340

> <r_qp_glob>
   0.7764950

> <r_qp_QPpolrz>
    36.841

> <r_qp_QPlogPC16>
    13.114

> <r_qp_QPlogPoct>
    17.418

> <r_qp_QPlogPw>
     9.062

> <r_qp_QPlogPo/w>
     3.885

> <r_qp_QPlogS>
    -5.247

> <r_qp_CIQPlogS>
    -5.488

> <r_qp_QPlogHERG>
    -6.355

> <r_qp_QPPCaco>
   233.411

> <r_qp_QPlogBB>
    -2.118

> <r_qp_QPPMDCK>
   102.651

> <r_qp_QPlogKp>
    -2.543

> <r_qp_IP(eV)>
     8.757

> <r_qp_EA(eV)>
     0.826

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.384

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.076

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.807

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.005995

$$$$
PTA_UDS_164_1
                    3D
 Structure written by MMmdl.
 81 85  0  0  1  0            999 V2000
    1.1470    0.0320    0.9630 C   0  0  1  0  0  0
    0.2420   -0.0700    1.5760 H   0  0  0  0  0  0
    1.0070    1.3450    0.1680 C   0  0  0  0  0  0
    1.4400    2.1510    0.7760 H   0  0  0  0  0  0
    1.5920    1.3140   -0.7540 H   0  0  0  0  0  0
   -0.4400    1.7610   -0.1600 C   0  0  2  0  0  0
   -1.2650    0.8040   -1.0340 C   0  0  1  0  0  0
   -0.9980    0.9200   -2.0930 H   0  0  0  0  0  0
   -1.1740   -0.6960   -0.6950 C   0  0  0  0  0  0
   -1.9120   -1.2220   -1.3130 H   0  0  0  0  0  0
   -1.4480   -0.9100    0.3430 H   0  0  0  0  0  0
    0.1940   -1.2900   -1.0450 C   0  0  0  0  0  0
    0.5630   -0.7970   -1.9490 H   0  0  0  0  0  0
    0.0360   -2.3410   -1.3180 H   0  0  0  0  0  0
    1.2470   -1.2490    0.0870 C   0  0  1  0  0  0
    0.9560   -2.0520    0.7840 H   0  0  0  0  0  0
    2.6920   -1.6470   -0.4150 C   0  0  0  0  0  0
    3.1860   -0.8910   -1.6620 C   0  0  0  0  0  0
    2.5940   -1.1260   -2.5520 H   0  0  0  0  0  0
    4.2230   -1.1650   -1.8940 H   0  0  0  0  0  0
    3.1840    0.1920   -1.5250 H   0  0  0  0  0  0
    2.7130   -3.1560   -0.7560 C   0  0  0  0  0  0
    2.4310   -3.7620    0.1130 H   0  0  0  0  0  0
    3.7120   -3.4840   -1.0660 H   0  0  0  0  0  0
    2.0290   -3.3980   -1.5760 H   0  0  0  0  0  0
    3.7360   -1.3850    0.6830 C   0  0  0  0  0  0
    4.6520   -2.1700    0.9320 O   0  0  0  0  0  0
    3.6580   -0.0550    1.3880 C   0  0  0  0  0  0
    3.8830    0.7490    0.6830 H   0  0  0  0  0  0
    4.4180   -0.0290    2.1770 H   0  0  0  0  0  0
    2.2820    0.0900    2.0000 C   0  0  0  0  0  0
    2.2270    1.0220    2.5750 H   0  0  0  0  0  0
    2.1290   -0.7230    2.7240 H   0  0  0  0  0  0
   -0.4250    3.1750   -0.8170 C   0  0  0  0  0  0
    0.0930    3.1180   -1.7830 H   0  0  0  0  0  0
    0.1420    3.8740   -0.1900 H   0  0  0  0  0  0
   -1.8250    3.7770   -1.0320 C   0  0  0  0  0  0
   -1.7480    4.6020   -1.7460 H   0  0  0  0  0  0
   -2.1630    4.2260   -0.0890 H   0  0  0  0  0  0
   -2.8370    2.7250   -1.5060 C   0  0  1  0  0  0
   -2.6660    2.5310   -2.5740 H   0  0  0  0  0  0
   -2.6460    1.3960   -0.7500 C   0  0  2  0  0  0
   -2.5360    1.6550    0.7460 C   0  0  0  0  0  0
   -3.4690    1.7320    1.5320 O   0  0  0  0  0  0
   -1.2150    1.8490    1.0560 O   0  0  0  0  0  0
   -4.3310    3.0720   -1.2800 C   0  0  1  0  0  0
   -5.0340    3.9140   -2.3930 C   0  0  2  0  0  0
   -4.1030    4.8630   -3.1610 C   0  0  0  0  0  0
   -4.6620    5.4140   -3.9260 H   0  0  0  0  0  0
   -3.3110    4.3230   -3.6860 H   0  0  0  0  0  0
   -3.6500    5.6030   -2.4930 H   0  0  0  0  0  0
   -6.2020    4.7800   -1.8460 C   0  0  0  0  0  0
   -7.2510    4.0300   -1.0220 C   0  0  0  0  0  0
   -8.4350    4.9170   -0.6300 C   0  0  1  0  0  0
   -9.5390    4.1980    0.1890 C   0  0  0  0  0  0
  -10.4570    5.2310    0.5980 O   0  0  0  0  0  0
  -11.0190    5.4560   -0.1640 H   0  0  0  0  0  0
  -10.3000    3.1640   -0.6430 C   0  0  0  0  0  0
   -9.6710    2.3100   -0.9130 H   0  0  0  0  0  0
  -10.6890    3.6120   -1.5640 H   0  0  0  0  0  0
  -11.1700    2.7890   -0.0920 H   0  0  0  0  0  0
   -9.0200    3.5580    1.4800 C   0  0  0  0  0  0
   -9.8550    3.1960    2.0920 H   0  0  0  0  0  0
   -8.4830    4.2860    2.0990 H   0  0  0  0  0  0
   -8.3560    2.7120    1.2820 H   0  0  0  0  0  0
   -8.8840    5.3570   -1.5290 H   0  0  0  0  0  0
   -7.9500    6.0220    0.1480 O   0  0  0  0  0  0
   -8.7280    6.3320    0.6550 H   0  0  0  0  0  0
   -6.7710    3.6940   -0.1010 H   0  0  0  0  0  0
   -7.5990    3.1560   -1.5820 H   0  0  0  0  0  0
   -6.7040    5.2630   -2.6940 H   0  0  0  0  0  0
   -5.7820    5.5900   -1.2340 H   0  0  0  0  0  0
   -5.4520    3.2250   -3.1390 H   0  0  0  0  0  0
   -4.4110    3.6330   -0.3390 H   0  0  0  0  0  0
   -5.0040    1.6680   -1.1010 C   0  0  2  0  0  0
   -5.7490    1.4470   -1.8710 H   0  0  0  0  0  0
   -5.6680    1.5820    0.1580 O   0  0  0  0  0  0
   -4.9990    1.7030    0.8720 H   0  0  0  0  0  0
   -3.8860    0.6140   -1.1380 C   0  0  0  0  0  0
   -3.7800    0.2290   -2.1600 H   0  0  0  0  0  0
   -4.0890   -0.2250   -0.4640 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 15  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 34  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 42  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 26  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
 26 27  2  0  0  0
 26 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 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
 40 46  1  0  0  0
 42 43  1  0  0  0
 42 79  1  0  0  0
 43 44  2  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 74  1  0  0  0
 46 75  1  0  0  0
 47 48  1  0  0  0
 47 52  1  0  0  0
 47 73  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 71  1  0  0  0
 52 72  1  0  0  0
 53 54  1  0  0  0
 53 69  1  0  0  0
 53 70  1  0  0  0
 54 55  1  0  0  0
 54 66  1  0  0  0
 54 67  1  0  0  0
 55 56  1  0  0  0
 55 58  1  0  0  0
 55 62  1  0  0  0
 56 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 62 63  1  0  0  0
 62 64  1  0  0  0
 62 65  1  0  0  0
 67 68  1  0  0  0
 75 76  1  0  0  0
 75 77  1  0  0  0
 75 79  1  0  0  0
 77 78  1  0  0  0
 79 80  1  0  0  0
 79 81  1  0  0  0
M  END
> <s_m_entry_id>
167

> <s_m_entry_name>
CamMedNP_druglike.167

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   490.679

> <r_qp_dipole>
     6.874

> <r_qp_SASA>
   758.216

> <r_qp_FOSA>
   605.873

> <r_qp_FISA>
   152.343

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1503.645

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     9.150

> <r_qp_dip^2/V>
   0.0314210

> <r_qp_ACxDN^.5/SA>
   0.0209020

> <r_qp_glob>
   0.8371490

> <r_qp_QPpolrz>
    48.885

> <r_qp_QPlogPC16>
    13.810

> <r_qp_QPlogPoct>
    25.804

> <r_qp_QPlogPw>
    14.222

> <r_qp_QPlogPo/w>
     3.622

> <r_qp_QPlogS>
    -5.377

> <r_qp_CIQPlogS>
    -5.341

> <r_qp_QPlogHERG>
    -4.167

> <r_qp_QPPCaco>
   355.822

> <r_qp_QPlogBB>
    -1.368

> <r_qp_QPPMDCK>
   161.915

> <r_qp_QPlogKp>
    -3.559

> <r_qp_IP(eV)>
    10.549

> <r_qp_EA(eV)>
    -0.561

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.548

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.815

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   108.725

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.000569

$$$$
AN_UY_090
                    3D
 Structure written by MMmdl.
 60 62  0  0  1  0            999 V2000
    1.2480    1.0660   -0.6470 C   0  0  0  0  0  0
    0.1930    1.8650   -1.1140 C   0  0  0  0  0  0
    0.3380    3.3740   -1.1690 C   0  0  0  0  0  0
   -0.1150    4.0350    0.1060 C   0  0  0  0  0  0
   -1.1870    3.9380    0.2850 H   0  0  0  0  0  0
    0.6190    4.7180    1.0050 C   0  0  0  0  0  0
   -0.0340    5.3170    2.2240 C   0  0  0  0  0  0
   -1.1110    5.1240    2.2580 H   0  0  0  0  0  0
    0.1090    6.4030    2.2360 H   0  0  0  0  0  0
    0.4070    4.8980    3.1340 H   0  0  0  0  0  0
    2.1010    4.9560    0.9220 C   0  0  0  0  0  0
    2.5650    4.5330    0.0300 H   0  0  0  0  0  0
    2.6010    4.5120    1.7900 H   0  0  0  0  0  0
    2.3100    6.0310    0.9180 H   0  0  0  0  0  0
   -0.2550    3.7780   -1.9990 H   0  0  0  0  0  0
    1.3660    3.6360   -1.4370 H   0  0  0  0  0  0
   -1.0160    1.2400   -1.4910 C   0  0  0  0  0  0
   -1.1900   -0.1590   -1.4240 C   0  0  0  0  0  0
   -0.0960   -0.9230   -0.9860 C   0  0  0  0  0  0
   -0.2200   -2.2930   -0.9500 O   0  0  0  0  0  0
    0.6300   -2.6660   -0.6050 H   0  0  0  0  0  0
    1.1040   -0.3150   -0.5920 C   0  0  0  0  0  0
   -2.0100    2.0730   -1.9390 O   0  0  0  0  0  0
   -2.8340    1.5780   -2.0520 H   0  0  0  0  0  0
   -3.9670   -0.5500    0.2340 C   0  0  0  0  0  0
   -5.2690   -0.0600    0.8120 C   0  0  0  0  0  0
   -5.9190    0.3890    0.0540 H   0  0  0  0  0  0
   -5.0800    0.6990    1.5780 H   0  0  0  0  0  0
   -5.8170   -0.8890    1.2710 H   0  0  0  0  0  0
   -3.0280   -1.1500    1.2420 C   0  0  0  0  0  0
   -2.5690   -0.3640    1.8480 H   0  0  0  0  0  0
   -2.2350   -1.7440    0.7830 H   0  0  0  0  0  0
   -3.5720   -1.8270    1.9100 H   0  0  0  0  0  0
   -3.7180   -0.4470   -1.0860 C   0  0  0  0  0  0
   -4.5080   -0.0420   -1.7200 H   0  0  0  0  0  0
   -2.4750   -0.8540   -1.8390 C   0  0  0  0  0  0
   -2.3940   -1.9460   -1.7930 H   0  0  0  0  0  0
   -2.6280   -0.6340   -2.9040 H   0  0  0  0  0  0
    2.2270   -1.1310   -0.1120 C   0  0  0  0  0  0
    2.0910   -2.3520   -0.0770 O   0  0  0  0  0  0
    3.4590   -0.4270    0.3090 C   0  0  0  0  0  0
    4.6540   -1.1380    0.7930 C   0  0  0  0  0  0
    3.4480    0.9070    0.1940 C   0  0  0  0  0  0
    4.2870    1.5460    0.4440 H   0  0  0  0  0  0
    2.4120    1.6860   -0.2600 O   0  0  0  0  0  0
    5.1880   -2.2000    0.0510 C   0  0  0  0  0  0
    4.7240   -2.5090   -0.8840 H   0  0  0  0  0  0
    6.3230   -2.8780    0.4960 C   0  0  0  0  0  0
    6.7160   -3.6950   -0.1010 H   0  0  0  0  0  0
    6.9300   -2.4970    1.6930 C   0  0  0  0  0  0
    8.0460   -3.1620    2.1290 O   0  0  0  0  0  0
    8.2440   -3.8840    1.5120 H   0  0  0  0  0  0
    6.4140   -1.4450    2.4610 C   0  0  0  0  0  0
    7.0850   -1.1560    3.6220 O   0  0  0  0  0  0
    6.5430   -0.1400    4.4550 C   0  0  0  0  0  0
    7.1790   -0.0610    5.3420 H   0  0  0  0  0  0
    5.5340   -0.3990    4.7920 H   0  0  0  0  0  0
    6.5560    0.8320    3.9500 H   0  0  0  0  0  0
    5.2730   -0.7720    2.0030 C   0  0  0  0  0  0
    4.8420    0.0400    2.5800 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 34  2  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
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 42 46  2  0  0  0
 42 59  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 59  2  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 59 60  1  0  0  0
M  END
> <s_m_entry_id>
168

> <s_m_entry_name>
CamMedNP_druglike.168

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   436.504

> <r_qp_dipole>
     2.638

> <r_qp_SASA>
   761.067

> <r_qp_FOSA>
   468.830

> <r_qp_FISA>
   131.256

> <r_qp_PISA>
   160.981

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1391.039

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0050030

> <r_qp_ACxDN^.5/SA>
   0.0083620

> <r_qp_glob>
   0.7918360

> <r_qp_QPpolrz>
    45.274

> <r_qp_QPlogPC16>
    13.732

> <r_qp_QPlogPoct>
    20.079

> <r_qp_QPlogPw>
     8.915

> <r_qp_QPlogPo/w>
     5.230

> <r_qp_QPlogS>
    -6.851

> <r_qp_CIQPlogS>
    -7.160

> <r_qp_QPlogHERG>
    -5.668

> <r_qp_QPPCaco>
   563.898

> <r_qp_QPlogBB>
    -1.375

> <r_qp_QPPMDCK>
   266.335

> <r_qp_QPlogKp>
    -2.507

> <r_qp_IP(eV)>
     8.727

> <r_qp_EA(eV)>
     0.700

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.063

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    93.851

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.687

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000191

$$$$
OTH_UD_008
                    3D
 Structure written by MMmdl.
 66 68  0  0  1  0            999 V2000
    1.5130    0.5850   -0.0140 C   0  0  0  0  0  0
    0.2390    1.1470    0.1510 C   0  0  0  0  0  0
    0.1070    2.5100    0.1550 O   0  0  0  0  0  0
   -0.6940    2.7440   -0.3420 H   0  0  0  0  0  0
   -0.9050    0.3390    0.3480 C   0  0  0  0  0  0
   -2.2620    0.9720    0.5880 C   0  0  0  0  0  0
   -2.9350    1.3580   -0.7020 C   0  0  0  0  0  0
   -3.0300    0.5420   -1.4200 H   0  0  0  0  0  0
   -3.4210    2.5630   -1.0600 C   0  0  0  0  0  0
   -4.0540    2.7570   -2.4150 C   0  0  0  0  0  0
   -4.0450    1.8410   -3.0150 H   0  0  0  0  0  0
   -3.5160    3.5270   -2.9760 H   0  0  0  0  0  0
   -5.0970    3.0710   -2.3040 H   0  0  0  0  0  0
   -3.4150    3.8020   -0.2070 C   0  0  0  0  0  0
   -3.0080    3.6440    0.7940 H   0  0  0  0  0  0
   -4.4360    4.1780   -0.0840 H   0  0  0  0  0  0
   -2.8150    4.5830   -0.6860 H   0  0  0  0  0  0
   -2.1340    1.8180    1.2700 H   0  0  0  0  0  0
   -2.9160    0.2850    1.1350 H   0  0  0  0  0  0
   -0.7260   -1.0520    0.3280 C   0  0  0  0  0  0
   -1.7470   -1.9510    0.4580 O   0  0  0  0  0  0
   -2.6040   -1.5230    0.3040 H   0  0  0  0  0  0
    0.5390   -1.6160    0.1800 C   0  0  0  0  0  0
    0.6530   -2.6970    0.1880 H   0  0  0  0  0  0
    1.6530   -0.7960    0.0210 C   0  0  0  0  0  0
    2.8610   -1.4260   -0.1070 O   0  0  0  0  0  0
    4.0000   -0.6530   -0.0830 C   0  0  0  0  0  0
    4.0380    0.6860   -0.1400 C   0  0  0  0  0  0
    2.7270    1.3820   -0.2600 C   0  0  0  0  0  0
    2.6720    2.5620   -0.5820 O   0  0  0  0  0  0
    5.2050   -1.4350   -0.0180 C   0  0  0  0  0  0
    5.0800   -2.5120   -0.0780 H   0  0  0  0  0  0
    6.4200   -0.9010    0.1240 C   0  0  0  0  0  0
    7.5620   -1.6730    0.2130 O   0  0  0  0  0  0
    7.3060   -2.6090    0.1780 H   0  0  0  0  0  0
    6.5590    0.5850    0.2160 C   0  0  0  0  0  0
    7.6540    1.0600    0.5170 O   0  0  0  0  0  0
    5.3370    1.4960   -0.1000 C   0  0  0  0  0  0
    5.5970    2.0990   -1.5200 C   0  0  0  0  0  0
    6.7290    3.0930   -1.6240 C   0  0  0  0  0  0
    7.7230    2.6460   -1.5780 H   0  0  0  0  0  0
    6.6440    4.4290   -1.7840 C   0  0  0  0  0  0
    7.8920    5.2650   -1.8970 C   0  0  0  0  0  0
    8.8050    4.6620   -1.8500 H   0  0  0  0  0  0
    7.9350    5.9960   -1.0820 H   0  0  0  0  0  0
    7.9000    5.8050   -2.8500 H   0  0  0  0  0  0
    5.3650    5.2170   -1.8490 C   0  0  0  0  0  0
    4.4720    4.6190   -1.6560 H   0  0  0  0  0  0
    5.2550    5.6730   -2.8390 H   0  0  0  0  0  0
    5.3790    6.0170   -1.1010 H   0  0  0  0  0  0
    4.6860    2.5400   -1.9320 H   0  0  0  0  0  0
    5.8360    1.2810   -2.2160 H   0  0  0  0  0  0
    5.2840    2.5960    1.0110 C   0  0  0  0  0  0
    4.9460    2.0650    2.3880 C   0  0  0  0  0  0
    5.6950    1.3840    2.7950 H   0  0  0  0  0  0
    3.8730    2.3440    3.1540 C   0  0  0  0  0  0
    3.7150    1.6990    4.5080 C   0  0  0  0  0  0
    4.5380    1.0170    4.7440 H   0  0  0  0  0  0
    2.7860    1.1220    4.5450 H   0  0  0  0  0  0
    3.6820    2.4640    5.2900 H   0  0  0  0  0  0
    2.7540    3.2810    2.7910 C   0  0  0  0  0  0
    2.9030    3.8000    1.8430 H   0  0  0  0  0  0
    2.6470    4.0520    3.5620 H   0  0  0  0  0  0
    1.8100    2.7300    2.7250 H   0  0  0  0  0  0
    4.6040    3.3980    0.7140 H   0  0  0  0  0  0
    6.2620    3.0850    1.1070 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 29  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 20  2  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 14  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
 20 21  1  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
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 38  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 53  1  0  0  0
 39 40  1  0  0  0
 39 51  1  0  0  0
 39 52  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 53 54  1  0  0  0
 53 65  1  0  0  0
 53 66  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
 56 57  1  0  0  0
 56 61  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
M  END
> <s_m_entry_id>
169

> <s_m_entry_name>
CamMedNP_druglike.169

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   464.557

> <r_qp_dipole>
     8.201

> <r_qp_SASA>
   762.170

> <r_qp_FOSA>
   501.641

> <r_qp_FISA>
   133.595

> <r_qp_PISA>
   126.934

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1454.086

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0462520

> <r_qp_ACxDN^.5/SA>
   0.0106690

> <r_qp_glob>
   0.8144040

> <r_qp_QPpolrz>
    47.472

> <r_qp_QPlogPC16>
    13.989

> <r_qp_QPlogPoct>
    22.176

> <r_qp_QPlogPw>
     9.933

> <r_qp_QPlogPo/w>
     5.079

> <r_qp_QPlogS>
    -6.448

> <r_qp_CIQPlogS>
    -7.063

> <r_qp_QPlogHERG>
    -5.140

> <r_qp_QPPCaco>
   535.821

> <r_qp_QPlogBB>
    -1.322

> <r_qp_QPPMDCK>
   252.030

> <r_qp_QPlogKp>
    -2.670

> <r_qp_IP(eV)>
     9.123

> <r_qp_EA(eV)>
     1.019

> <i_qp_#metab>
12

> <r_qp_QPlogKhsa>
     1.012

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    92.569

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   106.604

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.000354

$$$$
ETS_UY_026
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.5860    0.6880    0.2860 C   0  0  0  0  0  0
    0.5710    1.5960   -0.0920 C   0  0  0  0  0  0
    0.8550    2.9980   -0.6020 C   0  0  0  0  0  0
    0.8650    4.0300    0.4960 C   0  0  0  0  0  0
    1.6200    3.8420    1.2610 H   0  0  0  0  0  0
    0.1010    5.1330    0.6230 C   0  0  0  0  0  0
    0.2850    6.0530    1.8030 C   0  0  0  0  0  0
    1.0720    5.7090    2.4830 H   0  0  0  0  0  0
   -0.6440    6.1200    2.3790 H   0  0  0  0  0  0
    0.5560    7.0570    1.4620 H   0  0  0  0  0  0
   -0.9660    5.5750   -0.3380 C   0  0  0  0  0  0
   -1.1250    4.8840   -1.1680 H   0  0  0  0  0  0
   -0.7040    6.5480   -0.7670 H   0  0  0  0  0  0
   -1.9230    5.6780    0.1840 H   0  0  0  0  0  0
    0.1360    3.2410   -1.3910 H   0  0  0  0  0  0
    1.8120    3.0250   -1.1340 H   0  0  0  0  0  0
   -0.7730    1.1680    0.0150 C   0  0  0  0  0  0
   -1.7590    2.0480   -0.3660 O   0  0  0  0  0  0
   -2.6180    2.3880    0.7230 C   0  0  0  0  0  0
   -3.4430    1.6760    0.8030 H   0  0  0  0  0  0
   -3.0530    3.3690    0.5090 H   0  0  0  0  0  0
   -2.0780    2.4610    1.6750 H   0  0  0  0  0  0
   -1.0840   -0.1380    0.4190 C   0  0  0  0  0  0
   -2.3860   -0.5530    0.4500 O   0  0  0  0  0  0
   -2.4140   -1.4970    0.6760 H   0  0  0  0  0  0
   -0.0720   -1.0250    0.7650 C   0  0  0  0  0  0
   -0.2960   -2.0390    1.0820 H   0  0  0  0  0  0
    1.2580   -0.6110    0.6940 C   0  0  0  0  0  0
    2.1820   -1.5620    1.0530 O   0  0  0  0  0  0
    3.4950   -1.3330    0.7330 C   0  0  0  0  0  0
    3.9820   -0.0950    0.3260 C   0  0  0  0  0  0
    3.0240    1.0220    0.3060 C   0  0  0  0  0  0
    3.4000    2.1850    0.3740 O   0  0  0  0  0  0
    4.3530   -2.4250    0.8510 C   0  0  0  0  0  0
    3.9560   -3.3800    1.1830 H   0  0  0  0  0  0
    5.7020   -2.2790    0.5310 C   0  0  0  0  0  0
    6.2210   -1.0520    0.0830 C   0  0  0  0  0  0
    5.3380    0.0440   -0.0060 C   0  0  0  0  0  0
    5.7760    1.2560   -0.4660 O   0  0  0  0  0  0
    6.7150    1.3740   -0.2570 H   0  0  0  0  0  0
    6.5420   -3.3530    0.6370 O   0  0  0  0  0  0
    6.0590   -4.1160    0.9960 H   0  0  0  0  0  0
    8.5390   -0.5260    0.8940 C   0  0  0  0  0  0
    8.3100    0.4640    1.2870 H   0  0  0  0  0  0
    9.5300   -1.2160    1.4920 C   0  0  0  0  0  0
   10.2780   -0.6230    2.6600 C   0  0  0  0  0  0
   10.1630   -1.2580    3.5450 H   0  0  0  0  0  0
    9.9190    0.3780    2.9210 H   0  0  0  0  0  0
   11.3440   -0.5420    2.4250 H   0  0  0  0  0  0
    9.9930   -2.5940    1.1070 C   0  0  0  0  0  0
    9.4450   -3.0240    0.2660 H   0  0  0  0  0  0
    9.8770   -3.2780    1.9540 H   0  0  0  0  0  0
   11.0510   -2.5690    0.8270 H   0  0  0  0  0  0
    7.6890   -0.9440   -0.2780 C   0  0  0  0  0  0
    8.0260   -1.8810   -0.7320 H   0  0  0  0  0  0
    7.8200   -0.2100   -1.0820 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 38  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 37 54  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 43 54  1  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
M  END
> <s_m_entry_id>
170

> <s_m_entry_name>
CamMedNP_druglike.170

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   410.466

> <r_qp_dipole>
     5.783

> <r_qp_SASA>
   698.163

> <r_qp_FOSA>
   427.877

> <r_qp_FISA>
   122.565

> <r_qp_PISA>
   147.720

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1273.633

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0262620

> <r_qp_ACxDN^.5/SA>
   0.0091150

> <r_qp_glob>
   0.8139010

> <r_qp_QPpolrz>
    41.091

> <r_qp_QPlogPC16>
    12.422

> <r_qp_QPlogPoct>
    18.934

> <r_qp_QPlogPw>
     8.835

> <r_qp_QPlogPo/w>
     4.542

> <r_qp_QPlogS>
    -5.897

> <r_qp_CIQPlogS>
    -6.510

> <r_qp_QPlogHERG>
    -5.248

> <r_qp_QPPCaco>
   681.733

> <r_qp_QPlogBB>
    -1.152

> <r_qp_QPPMDCK>
   326.969

> <r_qp_QPlogKp>
    -2.490

> <r_qp_IP(eV)>
     8.964

> <r_qp_EA(eV)>
     0.538

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.798

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.289

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.001685

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.7980    1.2150    0.8760 C   0  0  0  0  0  0
    0.7150    2.1220    0.9640 C   0  0  0  0  0  0
    0.8760    3.5930    1.3230 C   0  0  0  0  0  0
    0.7730    3.8420    2.8070 C   0  0  0  0  0  0
   -0.0840    3.3620    3.2790 H   0  0  0  0  0  0
    1.5890    4.5750    3.5900 C   0  0  0  0  0  0
    2.7980    5.3330    3.1150 C   0  0  0  0  0  0
    2.8950    5.3630    2.0280 H   0  0  0  0  0  0
    3.7090    4.8830    3.5240 H   0  0  0  0  0  0
    2.7460    6.3730    3.4540 H   0  0  0  0  0  0
    1.3320    4.6900    5.0700 C   0  0  0  0  0  0
    2.1920    4.3160    5.6340 H   0  0  0  0  0  0
    1.1620    5.7360    5.3450 H   0  0  0  0  0  0
    0.0820    4.1750    0.8360 H   0  0  0  0  0  0
    1.7810    3.9980    0.8670 H   0  0  0  0  0  0
   -0.5970    1.6250    0.7430 C   0  0  0  0  0  0
   -1.6300    2.5300    0.8310 O   0  0  0  0  0  0
   -2.6870    2.1150    1.6960 C   0  0  0  0  0  0
   -3.1110    3.0140    2.1540 H   0  0  0  0  0  0
   -2.3420    1.4610    2.5050 H   0  0  0  0  0  0
   -3.4810    1.6340    1.1180 H   0  0  0  0  0  0
   -0.8080    0.2880    0.3820 C   0  0  0  0  0  0
   -2.0680   -0.1600    0.0980 O   0  0  0  0  0  0
   -2.0270   -1.0820   -0.2060 H   0  0  0  0  0  0
    0.2650   -0.5870    0.2880 C   0  0  0  0  0  0
    0.1170   -1.6290    0.0180 H   0  0  0  0  0  0
    1.5600   -0.1270    0.5400 C   0  0  0  0  0  0
    2.5320   -1.0940    0.4180 O   0  0  0  0  0  0
    3.8370   -0.7380    0.6170 C   0  0  0  0  0  0
    4.2350    0.5450    0.9570 C   0  0  0  0  0  0
    3.2100    1.5840    1.1120 C   0  0  0  0  0  0
    3.5660    2.7120    1.4250 O   0  0  0  0  0  0
    4.7900   -1.7450    0.4590 C   0  0  0  0  0  0
    4.4660   -2.7470    0.1930 H   0  0  0  0  0  0
    6.1430   -1.4530    0.6410 C   0  0  0  0  0  0
    7.0820   -2.4340    0.4820 O   0  0  0  0  0  0
    6.6420   -3.2790    0.2940 H   0  0  0  0  0  0
    6.5650   -0.1600    0.9790 C   0  0  0  0  0  0
    8.0240    0.1700    1.2000 C   0  0  0  0  0  0
    8.4380    0.0120    2.6390 C   0  0  0  0  0  0
    7.9670    0.7270    3.3140 H   0  0  0  0  0  0
    9.3110   -0.8700    3.1640 C   0  0  0  0  0  0
   10.0530   -1.9260    2.3930 C   0  0  0  0  0  0
    9.8190   -1.9390    1.3270 H   0  0  0  0  0  0
    9.8120   -2.9190    2.7890 H   0  0  0  0  0  0
   11.1330   -1.7720    2.4890 H   0  0  0  0  0  0
    9.6090   -0.8630    4.6420 C   0  0  0  0  0  0
   10.6760   -0.6840    4.8120 H   0  0  0  0  0  0
    9.3420   -1.8280    5.0870 H   0  0  0  0  0  0
    9.0520   -0.0860    5.1760 H   0  0  0  0  0  0
    8.2010    1.2140    0.9090 H   0  0  0  0  0  0
    8.6450   -0.4100    0.5110 H   0  0  0  0  0  0
    5.5910    0.8390    1.1430 C   0  0  0  0  0  0
    5.9720    2.1160    1.4860 O   0  0  0  0  0  0
    6.0150    2.2890    2.4420 H   0  0  0  0  0  0
    0.4540    4.1170    5.3860 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  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 56  1  0  0  0
 16 17  1  0  0  0
 16 22  2  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
 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
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 53  2  0  0  0
 39 40  1  0  0  0
 39 51  1  0  0  0
 39 52  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 53 54  1  0  0  0
 54 55  1  0  0  0
M  END
> <s_m_entry_id>
171

> <s_m_entry_name>
CamMedNP_druglike.171

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   410.466

> <r_qp_dipole>
     6.150

> <r_qp_SASA>
   693.967

> <r_qp_FOSA>
   439.317

> <r_qp_FISA>
   106.802

> <r_qp_PISA>
   147.848

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1275.002

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0296690

> <r_qp_ACxDN^.5/SA>
   0.0091700

> <r_qp_glob>
   0.8194080

> <r_qp_QPpolrz>
    41.147

> <r_qp_QPlogPC16>
    12.316

> <r_qp_QPlogPoct>
    18.946

> <r_qp_QPlogPw>
     8.718

> <r_qp_QPlogPo/w>
     4.663

> <r_qp_QPlogS>
    -5.823

> <r_qp_CIQPlogS>
    -6.510

> <r_qp_QPlogHERG>
    -5.159

> <r_qp_QPPCaco>
   961.836

> <r_qp_QPlogBB>
    -0.979

> <r_qp_QPPMDCK>
   474.334

> <r_qp_QPlogKp>
    -2.199

> <r_qp_IP(eV)>
     8.932

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.804

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.236

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.003905

$$$$
OTH_UY_003
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    0.7400    0.1890   -0.2990 C   0  0  0  0  0  0
   -0.5430    0.7110   -0.5780 C   0  0  0  0  0  0
   -0.7530    2.0250   -1.3170 C   0  0  0  0  0  0
   -0.5590    3.2140   -0.4090 C   0  0  0  0  0  0
   -1.1550    3.1720    0.5030 H   0  0  0  0  0  0
    0.2380    4.2850   -0.5910 C   0  0  0  0  0  0
    0.3160    5.3670    0.4550 C   0  0  0  0  0  0
   -0.3130    5.1530    1.3250 H   0  0  0  0  0  0
   -0.0110    6.3240    0.0360 H   0  0  0  0  0  0
    1.3470    5.4760    0.8100 H   0  0  0  0  0  0
    1.1050    4.5300   -1.7950 C   0  0  0  0  0  0
    0.9240    3.8300   -2.6130 H   0  0  0  0  0  0
    2.1620    4.4640   -1.5180 H   0  0  0  0  0  0
    0.9180    5.5330   -2.1940 H   0  0  0  0  0  0
   -1.7740    2.0800   -1.7130 H   0  0  0  0  0  0
   -0.1400    2.0520   -2.2190 H   0  0  0  0  0  0
   -1.6690    0.0230   -0.0610 C   0  0  0  0  0  0
   -2.9080    0.5440   -0.3530 O   0  0  0  0  0  0
   -3.7400    0.7290    0.7900 C   0  0  0  0  0  0
   -4.3740    1.6010    0.5990 H   0  0  0  0  0  0
   -3.1690    0.9290    1.7040 H   0  0  0  0  0  0
   -4.3980   -0.1340    0.9230 H   0  0  0  0  0  0
   -1.5100   -1.1680    0.6620 C   0  0  0  0  0  0
   -2.6040   -1.8680    1.0900 O   0  0  0  0  0  0
   -2.3070   -2.6880    1.5180 H   0  0  0  0  0  0
   -0.2390   -1.6560    0.9430 C   0  0  0  0  0  0
   -0.0990   -2.5640    1.5220 H   0  0  0  0  0  0
    0.8800   -0.9660    0.4800 C   0  0  0  0  0  0
    2.0920   -1.5080    0.8370 O   0  0  0  0  0  0
    3.2050   -0.7180    0.6980 C   0  0  0  0  0  0
    3.2340    0.4350   -0.0770 C   0  0  0  0  0  0
    1.9980    0.7770   -0.7980 C   0  0  0  0  0  0
    2.0230    1.4530   -1.8170 O   0  0  0  0  0  0
    4.3460   -1.1320    1.3790 C   0  0  0  0  0  0
    4.3250   -2.0340    1.9850 H   0  0  0  0  0  0
    5.5200   -0.3840    1.2940 C   0  0  0  0  0  0
    6.5700   -0.8710    2.0220 O   0  0  0  0  0  0
    7.2540   -0.1920    2.1290 H   0  0  0  0  0  0
    5.5890    0.7800    0.5120 C   0  0  0  0  0  0
    6.8800    1.5590    0.3520 C   0  0  0  0  0  0
    6.9660    2.7150    1.3120 C   0  0  0  0  0  0
    6.8130    2.4440    2.3580 H   0  0  0  0  0  0
    7.2070    4.0120    1.0330 C   0  0  0  0  0  0
    7.2420    5.0350    2.1400 C   0  0  0  0  0  0
    7.0450    4.5940    3.1230 H   0  0  0  0  0  0
    6.4860    5.8070    1.9650 H   0  0  0  0  0  0
    8.2260    5.5140    2.1830 H   0  0  0  0  0  0
    7.4720    4.5830   -0.3330 C   0  0  0  0  0  0
    7.5100    3.8310   -1.1230 H   0  0  0  0  0  0
    8.4350    5.1060   -0.3410 H   0  0  0  0  0  0
    6.6880    5.3000   -0.5980 H   0  0  0  0  0  0
    6.9690    1.8680   -0.6940 H   0  0  0  0  0  0
    7.7440    0.9050    0.5100 H   0  0  0  0  0  0
    4.4100    1.1960   -0.1470 C   0  0  0  0  0  0
    4.3910    2.3710   -0.8500 O   0  0  0  0  0  0
    5.0290    2.9920   -0.4640 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 54  2  0  0  0
 40 41  1  0  0  0
 40 52  1  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
172

> <s_m_entry_name>
CamMedNP_druglike.172

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   410.466

> <r_qp_dipole>
     6.604

> <r_qp_SASA>
   688.666

> <r_qp_FOSA>
   436.907

> <r_qp_FISA>
   108.088

> <r_qp_PISA>
   143.672

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1271.714

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0342990

> <r_qp_ACxDN^.5/SA>
   0.0092410

> <r_qp_glob>
   0.8242950

> <r_qp_QPpolrz>
    40.975

> <r_qp_QPlogPC16>
    12.259

> <r_qp_QPlogPoct>
    18.968

> <r_qp_QPlogPw>
     8.686

> <r_qp_QPlogPo/w>
     4.631

> <r_qp_QPlogS>
    -5.729

> <r_qp_CIQPlogS>
    -6.510

> <r_qp_QPlogHERG>
    -5.060

> <r_qp_QPPCaco>
   935.203

> <r_qp_QPlogBB>
    -0.979

> <r_qp_QPPMDCK>
   460.154

> <r_qp_QPlogKp>
    -2.237

> <r_qp_IP(eV)>
     8.898

> <r_qp_EA(eV)>
     0.496

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.798

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.655

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.004432

$$$$
AN_UY_012F
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.4390    0.7650   -0.2040 C   0  0  0  0  0  0
    0.2490    1.5020   -0.2040 C   0  0  0  0  0  0
    0.2430    2.8250   -0.5410 O   0  0  0  0  0  0
   -0.6670    3.1600   -0.5640 H   0  0  0  0  0  0
   -0.9560    0.8980    0.1700 C   0  0  0  0  0  0
   -1.8870    1.4600    0.1770 H   0  0  0  0  0  0
   -0.9790   -0.4440    0.5470 C   0  0  0  0  0  0
   -1.9230   -0.8990    0.8330 H   0  0  0  0  0  0
    0.2080   -1.1730    0.5580 C   0  0  0  0  0  0
    0.2010   -2.4900    0.9300 O   0  0  0  0  0  0
   -0.7080   -2.7640    1.1360 H   0  0  0  0  0  0
    1.4190   -0.5710    0.1930 C   0  0  0  0  0  0
    2.5400   -1.3600    0.2340 O   0  0  0  0  0  0
    3.7760   -0.7610    0.1500 C   0  0  0  0  0  0
    3.9470    0.5640   -0.2560 C   0  0  0  0  0  0
    2.7350    1.3180   -0.6290 C   0  0  0  0  0  0
    2.7970    2.3330   -1.3110 O   0  0  0  0  0  0
    4.8840   -1.5690    0.4750 C   0  0  0  0  0  0
    4.6880   -3.0380    0.8030 C   0  0  0  0  0  0
    4.4970   -3.8780   -0.4330 C   0  0  0  0  0  0
    3.5220   -3.7510   -0.9040 H   0  0  0  0  0  0
    5.3570   -4.7550   -0.9870 C   0  0  0  0  0  0
    6.7380   -5.0600   -0.4780 C   0  0  0  0  0  0
    7.0080   -4.5050    0.4220 H   0  0  0  0  0  0
    7.4820   -4.8190   -1.2450 H   0  0  0  0  0  0
    6.8230   -6.1260   -0.2400 H   0  0  0  0  0  0
    4.9750   -5.5180   -2.2290 C   0  0  0  0  0  0
    5.0030   -6.5950   -2.0350 H   0  0  0  0  0  0
    5.6720   -5.2920   -3.0420 H   0  0  0  0  0  0
    3.9670   -5.2700   -2.5780 H   0  0  0  0  0  0
    3.8040   -3.1530    1.4440 H   0  0  0  0  0  0
    5.5030   -3.4170    1.4240 H   0  0  0  0  0  0
    6.1680   -0.9920    0.4310 C   0  0  0  0  0  0
    7.2580   -1.7560    0.7760 O   0  0  0  0  0  0
    7.5260   -1.6290    2.1770 C   0  0  0  0  0  0
    6.6820   -1.9720    2.7840 H   0  0  0  0  0  0
    7.7800   -0.5980    2.4460 H   0  0  0  0  0  0
    8.3880   -2.2610    2.4080 H   0  0  0  0  0  0
    6.3720    0.3320   -0.0100 C   0  0  0  0  0  0
    7.7720    0.9050   -0.1410 C   0  0  0  0  0  0
    8.2340    0.9480   -1.5750 C   0  0  0  0  0  0
    8.1760   -0.0180   -2.0810 H   0  0  0  0  0  0
    8.6980    2.0020   -2.2740 C   0  0  0  0  0  0
    8.8740    3.3980   -1.7410 C   0  0  0  0  0  0
    8.6220    3.4980   -0.6840 H   0  0  0  0  0  0
    8.2380    4.0940   -2.2980 H   0  0  0  0  0  0
    9.9150    3.7160   -1.8570 H   0  0  0  0  0  0
    9.1050    1.8410   -3.7170 C   0  0  0  0  0  0
    8.5080    2.5020   -4.3540 H   0  0  0  0  0  0
    8.9640    0.8170   -4.0780 H   0  0  0  0  0  0
   10.1620    2.0960   -3.8440 H   0  0  0  0  0  0
    8.5010    0.3080    0.4160 H   0  0  0  0  0  0
    7.7870    1.8860    0.3440 H   0  0  0  0  0  0
    5.2390    1.1000   -0.3460 C   0  0  0  0  0  0
    5.4010    2.4040   -0.7310 O   0  0  0  0  0  0
    6.1860    2.4720   -1.2990 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 33  2  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 27  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
 33 34  1  0  0  0
 33 39  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
 39 40  1  0  0  0
 39 54  2  0  0  0
 40 41  1  0  0  0
 40 52  1  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
173

> <s_m_entry_name>
CamMedNP_druglike.173

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   410.466

> <r_qp_dipole>
     3.468

> <r_qp_SASA>
   715.299

> <r_qp_FOSA>
   427.091

> <r_qp_FISA>
   140.354

> <r_qp_PISA>
   147.854

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1301.110

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0092420

> <r_qp_ACxDN^.5/SA>
   0.0048930

> <r_qp_glob>
   0.8057870

> <r_qp_QPpolrz>
    42.192

> <r_qp_QPlogPC16>
    12.594

> <r_qp_QPlogPoct>
    17.155

> <r_qp_QPlogPw>
     6.548

> <r_qp_QPlogPo/w>
     5.198

> <r_qp_QPlogS>
    -6.725

> <r_qp_CIQPlogS>
    -7.009

> <r_qp_QPlogHERG>
    -5.380

> <r_qp_QPPCaco>
   462.301

> <r_qp_QPlogBB>
    -1.360

> <r_qp_QPPMDCK>
   214.869

> <r_qp_QPlogKp>
    -2.817

> <r_qp_IP(eV)>
     8.710

> <r_qp_EA(eV)>
     0.571

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.147

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    92.119

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.292

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000118

$$$$
JW_UY_013
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    1.2510    0.7640    0.1520 C   0  0  0  0  0  0
    2.5530    1.5480    0.0370 C   0  0  1  0  0  0
    3.3430    1.5340    1.3610 C   0  0  0  0  0  0
    4.3850    2.6340    1.4590 C   0  0  0  0  0  0
    5.5990    2.5030    0.5840 C   0  0  0  0  0  0
    6.3650    3.2450    0.8330 H   0  0  0  0  0  0
    5.3360    2.6440   -0.4680 H   0  0  0  0  0  0
    6.0520    1.5130    0.7040 H   0  0  0  0  0  0
    4.2470    3.6610    2.3150 C   0  0  0  0  0  0
    5.0000    4.4390    2.3940 H   0  0  0  0  0  0
    3.3770    3.7520    2.9580 H   0  0  0  0  0  0
    3.8520    0.5710    1.4960 H   0  0  0  0  0  0
    2.6430    1.6330    2.2020 H   0  0  0  0  0  0
    2.3500    2.5850   -0.2500 H   0  0  0  0  0  0
    3.3550    1.0170   -1.0240 O   0  0  0  0  0  0
    2.7670    0.8770   -1.7850 H   0  0  0  0  0  0
    0.0170    1.4480    0.2390 C   0  0  0  0  0  0
   -1.1970    0.7510    0.3480 C   0  0  0  0  0  0
   -1.1770   -0.6480    0.3850 C   0  0  0  0  0  0
   -2.3660   -1.3330    0.4900 O   0  0  0  0  0  0
   -2.1530   -2.3000    0.5130 H   0  0  0  0  0  0
    0.0390   -1.3380    0.3250 C   0  0  0  0  0  0
    1.2410   -0.6440    0.2140 C   0  0  0  0  0  0
    0.0740    2.8170    0.1900 O   0  0  0  0  0  0
   -1.1000    3.5940    0.5000 C   0  0  0  0  0  0
   -1.1570    4.7030   -0.5570 C   0  0  0  0  0  0
   -1.2740    4.2800   -1.5620 H   0  0  0  0  0  0
   -0.2230    5.2770   -0.5720 H   0  0  0  0  0  0
   -1.9850    5.3990   -0.3790 H   0  0  0  0  0  0
   -0.8780    4.2120    1.8860 C   0  0  0  0  0  0
    0.0600    4.7790    1.9140 H   0  0  0  0  0  0
   -0.7880    3.4330    2.6530 H   0  0  0  0  0  0
   -1.6950    4.8820    2.1720 H   0  0  0  0  0  0
   -2.3970    2.8260    0.4860 C   0  0  0  0  0  0
   -3.3250    3.3880    0.5600 H   0  0  0  0  0  0
   -2.4490    1.4950    0.4090 C   0  0  0  0  0  0
   -3.3920    0.9590    0.4120 H   0  0  0  0  0  0
    0.0600   -2.8060    0.3790 C   0  0  0  0  0  0
   -1.0120   -3.4030    0.4680 O   0  0  0  0  0  0
    1.3780   -3.4770    0.3300 C   0  0  0  0  0  0
    1.5280   -4.9420    0.3680 C   0  0  0  0  0  0
    2.4450   -2.6770    0.2210 C   0  0  0  0  0  0
    3.4670   -3.0320    0.1540 H   0  0  0  0  0  0
    2.4450   -1.3050    0.1660 O   0  0  0  0  0  0
    0.7640   -5.7560   -0.4830 C   0  0  0  0  0  0
    0.0530   -5.3150   -1.1780 H   0  0  0  0  0  0
    0.9010   -7.1480   -0.4540 C   0  0  0  0  0  0
    0.2980   -7.7520   -1.1250 H   0  0  0  0  0  0
    1.8040   -7.7280    0.4300 C   0  0  0  0  0  0
    1.9700   -9.0810    0.4910 O   0  0  0  0  0  0
    1.3500   -9.4960   -0.1310 H   0  0  0  0  0  0
    2.5670   -6.9410    1.2840 C   0  0  0  0  0  0
    3.2650   -7.4070    1.9740 H   0  0  0  0  0  0
    2.4280   -5.5520    1.2560 C   0  0  0  0  0  0
    3.0240   -4.9540    1.9420 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 17  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4  9  2  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
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 34  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
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 41 45  2  0  0  0
 41 54  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 52  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
M  END
> <s_m_entry_id>
174

> <s_m_entry_name>
CamMedNP_druglike.174

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   420.461

> <r_qp_dipole>
     1.926

> <r_qp_SASA>
   733.016

> <r_qp_FOSA>
   292.973

> <r_qp_FISA>
   148.387

> <r_qp_PISA>
   291.657

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1321.881

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0028080

> <r_qp_ACxDN^.5/SA>
   0.0105150

> <r_qp_glob>
   0.7946580

> <r_qp_QPpolrz>
    45.038

> <r_qp_QPlogPC16>
    14.118

> <r_qp_QPlogPoct>
    20.834

> <r_qp_QPlogPw>
    11.230

> <r_qp_QPlogPo/w>
     4.446

> <r_qp_QPlogS>
    -6.362

> <r_qp_CIQPlogS>
    -6.646

> <r_qp_QPlogHERG>
    -6.246

> <r_qp_QPPCaco>
   387.928

> <r_qp_QPlogBB>
    -1.425

> <r_qp_QPPMDCK>
   177.762

> <r_qp_QPlogKp>
    -2.555

> <r_qp_IP(eV)>
     8.861

> <r_qp_EA(eV)>
     0.804

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.787

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.004

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000509

$$$$
SO_UY_008
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
    1.2830    0.5790   -0.0660 C   0  0  0  0  0  0
    0.1210    1.3710   -0.1330 C   0  0  0  0  0  0
   -1.1190    0.7770    0.1150 C   0  0  0  0  0  0
   -1.2030   -0.5820    0.4190 C   0  0  0  0  0  0
   -2.1820   -1.0160    0.6040 H   0  0  0  0  0  0
   -0.0470   -1.3600    0.4830 C   0  0  0  0  0  0
   -0.1640   -2.6880    0.7800 O   0  0  0  0  0  0
   -1.0960   -2.9200    0.9200 H   0  0  0  0  0  0
    1.2040   -0.7860    0.2440 C   0  0  0  0  0  0
    2.4560   -1.5580    0.3040 C   0  0  0  0  0  0
    2.5210   -2.7490    0.5760 O   0  0  0  0  0  0
    3.6990   -0.8340    0.0100 C   0  0  0  0  0  0
    4.6160   -1.4080    0.0570 H   0  0  0  0  0  0
    3.6470    0.4660   -0.2890 C   0  0  0  0  0  0
    4.8640    1.2370   -0.5980 C   0  0  0  0  0  0
    2.4830    1.2070   -0.3200 O   0  0  0  0  0  0
    0.1680    2.7920   -0.4560 C   0  0  0  0  0  0
    1.1170    3.2730   -0.6670 H   0  0  0  0  0  0
   -0.9780    3.4780   -0.4840 C   0  0  0  0  0  0
   -0.9500    4.5380   -0.7220 H   0  0  0  0  0  0
   -2.3240    2.8570   -0.2000 C   0  0  0  0  0  0
   -3.2380    3.0480   -1.4160 C   0  0  0  0  0  0
   -2.8310    2.5320   -2.2950 H   0  0  0  0  0  0
   -3.3700    4.1060   -1.6690 H   0  0  0  0  0  0
   -4.2270    2.6120   -1.2350 H   0  0  0  0  0  0
   -2.9470    3.5340    1.0260 C   0  0  0  0  0  0
   -3.9320    3.1080    1.2510 H   0  0  0  0  0  0
   -3.0650    4.6140    0.8840 H   0  0  0  0  0  0
   -2.3310    3.3710    1.9190 H   0  0  0  0  0  0
   -2.3120    1.4420    0.0780 O   0  0  0  0  0  0
    5.8380    0.7330   -1.4760 C   0  0  0  0  0  0
    5.7050   -0.2380   -1.9440 H   0  0  0  0  0  0
    6.9700    1.4930   -1.7560 C   0  0  0  0  0  0
    7.9520    1.0530   -2.6020 O   0  0  0  0  0  0
    7.6940    0.1760   -2.9360 H   0  0  0  0  0  0
    7.1420    2.7470   -1.1790 C   0  0  0  0  0  0
    8.2630    3.4720   -1.4710 O   0  0  0  0  0  0
    8.7600    2.8940   -2.0860 H   0  0  0  0  0  0
    6.1900    3.2670   -0.3170 C   0  0  0  0  0  0
    6.3300    4.2480    0.1270 H   0  0  0  0  0  0
    5.0490    2.5120   -0.0300 C   0  0  0  0  0  0
    4.3050    2.9250    0.6490 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
 10 11  2  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
 14 16  1  0  0  0
 15 31  2  0  0  0
 15 41  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 26  1  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 36  2  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
175

> <s_m_entry_name>
CamMedNP_druglike.175

> <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>
-2

> <r_qp_mol_MW>
   352.343

> <r_qp_dipole>
     4.097

> <r_qp_SASA>
   606.881

> <r_qp_FOSA>
   152.259

> <r_qp_FISA>
   192.231

> <r_qp_PISA>
   262.390

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1057.780

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0158690

> <r_qp_ACxDN^.5/SA>
   0.0104860

> <r_qp_glob>
   0.8272920

> <r_qp_QPpolrz>
    36.758

> <r_qp_QPlogPC16>
    11.671

> <r_qp_QPlogPoct>
    17.961

> <r_qp_QPlogPw>
    10.972

> <r_qp_QPlogPo/w>
     2.805

> <r_qp_QPlogS>
    -5.084

> <r_qp_CIQPlogS>
    -5.633

> <r_qp_QPlogHERG>
    -5.578

> <r_qp_QPPCaco>
   148.927

> <r_qp_QPlogBB>
    -1.490

> <r_qp_QPPMDCK>
    63.159

> <r_qp_QPlogKp>
    -3.850

> <r_qp_IP(eV)>
     8.864

> <r_qp_EA(eV)>
     0.708

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.443

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.262

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.557

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.000379

$$$$
JFA_UY_045
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
    1.2580    0.6930   -0.4250 C   0  0  0  0  0  0
    0.0730    1.3130   -0.8210 C   0  0  0  0  0  0
   -0.0110    2.3930   -0.7540 H   0  0  0  0  0  0
   -0.9770    0.5330   -1.3080 C   0  0  0  0  0  0
   -2.1500    1.1000   -1.7160 O   0  0  0  0  0  0
   -2.0830    2.0650   -1.6240 H   0  0  0  0  0  0
   -0.8630   -0.8530   -1.3980 C   0  0  0  0  0  0
   -1.6870   -1.4480   -1.7780 H   0  0  0  0  0  0
    0.3140   -1.4650   -0.9830 C   0  0  0  0  0  0
    0.3950   -2.8290   -1.0680 O   0  0  0  0  0  0
    1.2760   -3.0940   -0.7040 H   0  0  0  0  0  0
    1.3680   -0.6930   -0.4910 C   0  0  0  0  0  0
    2.5940   -1.3300   -0.0040 C   0  0  0  0  0  0
    2.6940   -2.5530   -0.0580 O   0  0  0  0  0  0
    3.6370   -0.4290    0.5920 C   0  0  0  0  0  0
    4.6250   -0.8900    0.4970 H   0  0  0  0  0  0
    3.4010   -0.3330    1.6590 H   0  0  0  0  0  0
    3.5860    0.9400   -0.0870 C   0  0  1  0  0  0
    4.0870    1.0580   -1.5240 C   0  0  0  0  0  0
    4.2400    1.5970    0.5030 H   0  0  0  0  0  0
    2.2620    1.5070    0.0310 O   0  0  0  0  0  0
    4.6490   -0.0140   -2.2410 C   0  0  0  0  0  0
    4.7530   -0.9960   -1.7840 H   0  0  0  0  0  0
    5.0870    0.1470   -3.5660 C   0  0  0  0  0  0
    4.9770    1.3900   -4.1820 C   0  0  0  0  0  0
    4.4390    2.4600   -3.4710 C   0  0  0  0  0  0
    4.3320    3.6900   -4.0610 O   0  0  0  0  0  0
    4.6930    3.5710   -4.9610 H   0  0  0  0  0  0
    4.0000    2.3080   -2.1620 C   0  0  0  0  0  0
    3.5810    3.1670   -1.6420 H   0  0  0  0  0  0
    5.6550   -0.9710   -4.3010 C   0  0  0  0  0  0
    5.7590   -1.9400   -3.8260 H   0  0  0  0  0  0
    6.0290   -0.7620   -5.5660 C   0  0  0  0  0  0
    6.4490   -1.5890   -6.1340 H   0  0  0  0  0  0
    5.8930    0.5720   -6.2650 C   0  0  0  0  0  0
    4.9440    0.4240   -7.4600 C   0  0  0  0  0  0
    4.8360    1.3760   -7.9930 H   0  0  0  0  0  0
    3.9380    0.1420   -7.1280 H   0  0  0  0  0  0
    5.2950   -0.3310   -8.1730 H   0  0  0  0  0  0
    7.2730    1.0280   -6.7540 C   0  0  0  0  0  0
    7.9550    1.1820   -5.9090 H   0  0  0  0  0  0
    7.2050    1.9910   -7.2730 H   0  0  0  0  0  0
    7.7290    0.3010   -7.4350 H   0  0  0  0  0  0
    5.3740    1.6560   -5.4630 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 22  2  0  0  0
 19 29  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 31  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 29  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
176

> <s_m_entry_name>
CamMedNP_druglike.176

> <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>
-2

> <r_qp_mol_MW>
   354.359

> <r_qp_dipole>
     4.695

> <r_qp_SASA>
   570.185

> <r_qp_FOSA>
   192.793

> <r_qp_FISA>
   181.324

> <r_qp_PISA>
   196.069

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1037.514

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0212470

> <r_qp_ACxDN^.5/SA>
   0.0117810

> <r_qp_glob>
   0.8692500

> <r_qp_QPpolrz>
    35.313

> <r_qp_QPlogPC16>
    11.037

> <r_qp_QPlogPoct>
    17.641

> <r_qp_QPlogPw>
    10.605

> <r_qp_QPlogPo/w>
     2.648

> <r_qp_QPlogS>
    -4.421

> <r_qp_CIQPlogS>
    -5.453

> <r_qp_QPlogHERG>
    -4.583

> <r_qp_QPPCaco>
   188.974

> <r_qp_QPlogBB>
    -1.217

> <r_qp_QPPMDCK>
    81.701

> <r_qp_QPlogKp>
    -3.883

> <r_qp_IP(eV)>
     9.049

> <r_qp_EA(eV)>
     0.558

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.373

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.194

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.244

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.001761

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.5800    0.9450   -0.1490 C   0  0  0  0  0  0
    0.4160    1.7350   -0.3100 C   0  0  0  0  0  0
    0.4290    3.2560   -0.2770 C   0  0  0  0  0  0
    0.5570    3.8210    1.1180 C   0  0  0  0  0  0
    1.5350    3.6300    1.5560 H   0  0  0  0  0  0
   -0.3390    4.5380    1.8270 C   0  0  0  0  0  0
   -0.0690    5.0900    3.2240 C   0  0  0  0  0  0
    1.3140    4.8450    3.8440 C   0  0  0  0  0  0
    1.4340    5.5050    5.1930 C   0  0  0  0  0  0
    1.6320    6.5760    5.1470 H   0  0  0  0  0  0
    1.3440    4.9210    6.4040 C   0  0  0  0  0  0
    1.5250    5.7300    7.6620 C   0  0  0  0  0  0
    1.7420    6.7830    7.4530 H   0  0  0  0  0  0
    2.3560    5.3310    8.2520 H   0  0  0  0  0  0
    0.6150    5.6930    8.2700 H   0  0  0  0  0  0
    1.0520    3.4650    6.6380 C   0  0  0  0  0  0
    0.7880    2.9220    5.7280 H   0  0  0  0  0  0
    0.2060    3.3580    7.3260 H   0  0  0  0  0  0
    1.9230    2.9730    7.0840 H   0  0  0  0  0  0
    2.0950    5.2670    3.1980 H   0  0  0  0  0  0
    1.5220    3.7720    3.9080 H   0  0  0  0  0  0
   -0.8290    4.6710    3.8990 H   0  0  0  0  0  0
   -0.2430    6.1740    3.1910 H   0  0  0  0  0  0
   -1.7180    4.8960    1.3290 C   0  0  0  0  0  0
   -1.9380    4.5300    0.3260 H   0  0  0  0  0  0
   -1.8380    5.9840    1.3070 H   0  0  0  0  0  0
   -2.4770    4.4800    2.0000 H   0  0  0  0  0  0
   -0.4490    3.6550   -0.7920 H   0  0  0  0  0  0
    1.2450    3.6370   -0.9010 H   0  0  0  0  0  0
   -0.8230    1.0670   -0.4740 C   0  0  0  0  0  0
   -1.9460    1.8450   -0.6330 O   0  0  0  0  0  0
   -2.9840    1.5310    0.2950 C   0  0  0  0  0  0
   -3.6760    0.8030   -0.1380 H   0  0  0  0  0  0
   -3.5510    2.4480    0.4810 H   0  0  0  0  0  0
   -2.5980    1.1770    1.2580 H   0  0  0  0  0  0
   -0.8810   -0.3330   -0.5460 C   0  0  0  0  0  0
   -2.0690   -0.9650   -0.7900 O   0  0  0  0  0  0
   -1.9060   -1.9200   -0.8740 H   0  0  0  0  0  0
    0.2720   -1.0910   -0.3940 C   0  0  0  0  0  0
    0.2420   -2.1760   -0.4360 H   0  0  0  0  0  0
    1.4930   -0.4530   -0.1790 C   0  0  0  0  0  0
    2.5630   -1.3000   -0.0260 O   0  0  0  0  0  0
    3.7350   -0.7740    0.4480 C   0  0  0  0  0  0
    3.9860    0.5930    0.5350 C   0  0  0  0  0  0
    2.9360    1.5020    0.0480 C   0  0  0  0  0  0
    3.1880    2.6690   -0.2170 O   0  0  0  0  0  0
    4.7030   -1.6980    0.8450 C   0  0  0  0  0  0
    4.5110   -2.7650    0.7670 H   0  0  0  0  0  0
    5.9160   -1.2480    1.3500 C   0  0  0  0  0  0
    6.8280   -2.1870    1.7320 O   0  0  0  0  0  0
    7.6340   -1.7470    2.0490 H   0  0  0  0  0  0
    6.1790    0.1140    1.4650 C   0  0  0  0  0  0
    7.1240    0.4560    1.8750 H   0  0  0  0  0  0
    5.2080    1.0340    1.0570 C   0  0  0  0  0  0
    5.4600    2.3680    1.2040 O   0  0  0  0  0  0
    6.3750    2.5090    1.4910 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 41  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 44 54  1  0  0  0
 45 46  2  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 52  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
177

> <s_m_entry_name>
CamMedNP_druglike.177

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   410.466

> <r_qp_dipole>
     5.273

> <r_qp_SASA>
   705.418

> <r_qp_FOSA>
   364.521

> <r_qp_FISA>
   152.791

> <r_qp_PISA>
   188.107

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1285.643

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0216240

> <r_qp_ACxDN^.5/SA>
   0.0090220

> <r_qp_glob>
   0.8105850

> <r_qp_QPpolrz>
    41.315

> <r_qp_QPlogPC16>
    13.037

> <r_qp_QPlogPoct>
    19.121

> <r_qp_QPlogPw>
     9.112

> <r_qp_QPlogPo/w>
     4.454

> <r_qp_QPlogS>
    -5.862

> <r_qp_CIQPlogS>
    -6.510

> <r_qp_QPlogHERG>
    -5.494

> <r_qp_QPPCaco>
   352.359

> <r_qp_QPlogBB>
    -1.529

> <r_qp_QPPMDCK>
   160.212

> <r_qp_QPlogKp>
    -2.809

> <r_qp_IP(eV)>
     8.974

> <r_qp_EA(eV)>
     0.571

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.786

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.827

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000876

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.5800    0.9450   -0.1490 C   0  0  0  0  0  0
    0.4160    1.7350   -0.3100 C   0  0  0  0  0  0
    0.4290    3.2560   -0.2770 C   0  0  0  0  0  0
    0.5570    3.8210    1.1180 C   0  0  0  0  0  0
    1.5350    3.6300    1.5560 H   0  0  0  0  0  0
   -0.3390    4.5380    1.8270 C   0  0  0  0  0  0
   -0.0690    5.0900    3.2240 C   0  0  0  0  0  0
    1.3140    4.8450    3.8440 C   0  0  0  0  0  0
    1.4340    5.5050    5.1930 C   0  0  0  0  0  0
    1.6320    6.5760    5.1470 H   0  0  0  0  0  0
    1.3440    4.9210    6.4040 C   0  0  0  0  0  0
    1.5250    5.7300    7.6620 C   0  0  0  0  0  0
    1.7420    6.7830    7.4530 H   0  0  0  0  0  0
    2.3560    5.3310    8.2520 H   0  0  0  0  0  0
    0.6150    5.6930    8.2700 H   0  0  0  0  0  0
    1.0520    3.4650    6.6380 C   0  0  0  0  0  0
    0.7880    2.9220    5.7280 H   0  0  0  0  0  0
    0.2060    3.3580    7.3260 H   0  0  0  0  0  0
    1.9230    2.9730    7.0840 H   0  0  0  0  0  0
    2.0950    5.2670    3.1980 H   0  0  0  0  0  0
    1.5220    3.7720    3.9080 H   0  0  0  0  0  0
   -0.8290    4.6710    3.8990 H   0  0  0  0  0  0
   -0.2430    6.1740    3.1910 H   0  0  0  0  0  0
   -1.7180    4.8960    1.3290 C   0  0  0  0  0  0
   -1.9380    4.5300    0.3260 H   0  0  0  0  0  0
   -1.8380    5.9840    1.3070 H   0  0  0  0  0  0
   -2.4770    4.4800    2.0000 H   0  0  0  0  0  0
   -0.4490    3.6550   -0.7920 H   0  0  0  0  0  0
    1.2450    3.6370   -0.9010 H   0  0  0  0  0  0
   -0.8230    1.0670   -0.4740 C   0  0  0  0  0  0
   -1.9460    1.8450   -0.6330 O   0  0  0  0  0  0
   -2.9840    1.5310    0.2950 C   0  0  0  0  0  0
   -3.6760    0.8030   -0.1380 H   0  0  0  0  0  0
   -3.5510    2.4480    0.4810 H   0  0  0  0  0  0
   -2.5980    1.1770    1.2580 H   0  0  0  0  0  0
   -0.8810   -0.3330   -0.5460 C   0  0  0  0  0  0
   -2.0690   -0.9650   -0.7900 O   0  0  0  0  0  0
   -1.9060   -1.9200   -0.8740 H   0  0  0  0  0  0
    0.2720   -1.0910   -0.3940 C   0  0  0  0  0  0
    0.2420   -2.1760   -0.4360 H   0  0  0  0  0  0
    1.4930   -0.4530   -0.1790 C   0  0  0  0  0  0
    2.5630   -1.3000   -0.0260 O   0  0  0  0  0  0
    3.7350   -0.7740    0.4480 C   0  0  0  0  0  0
    3.9860    0.5930    0.5350 C   0  0  0  0  0  0
    2.9360    1.5020    0.0480 C   0  0  0  0  0  0
    3.1880    2.6690   -0.2170 O   0  0  0  0  0  0
    4.7030   -1.6980    0.8450 C   0  0  0  0  0  0
    4.5110   -2.7650    0.7670 H   0  0  0  0  0  0
    5.9160   -1.2480    1.3500 C   0  0  0  0  0  0
    6.8280   -2.1870    1.7320 O   0  0  0  0  0  0
    7.6340   -1.7470    2.0490 H   0  0  0  0  0  0
    6.1790    0.1140    1.4650 C   0  0  0  0  0  0
    7.1240    0.4560    1.8750 H   0  0  0  0  0  0
    5.2080    1.0340    1.0570 C   0  0  0  0  0  0
    5.4600    2.3680    1.2040 O   0  0  0  0  0  0
    6.3750    2.5090    1.4910 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 41  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 44 54  1  0  0  0
 45 46  2  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 52  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
178

> <s_m_entry_name>
CamMedNP_druglike.178

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   410.466

> <r_qp_dipole>
     5.273

> <r_qp_SASA>
   705.418

> <r_qp_FOSA>
   364.521

> <r_qp_FISA>
   152.791

> <r_qp_PISA>
   188.107

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1285.643

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0216240

> <r_qp_ACxDN^.5/SA>
   0.0090220

> <r_qp_glob>
   0.8105850

> <r_qp_QPpolrz>
    41.315

> <r_qp_QPlogPC16>
    13.037

> <r_qp_QPlogPoct>
    19.121

> <r_qp_QPlogPw>
     9.112

> <r_qp_QPlogPo/w>
     4.454

> <r_qp_QPlogS>
    -5.862

> <r_qp_CIQPlogS>
    -6.510

> <r_qp_QPlogHERG>
    -5.494

> <r_qp_QPPCaco>
   352.359

> <r_qp_QPlogBB>
    -1.529

> <r_qp_QPPMDCK>
   160.212

> <r_qp_QPlogKp>
    -2.809

> <r_qp_IP(eV)>
     8.974

> <r_qp_EA(eV)>
     0.571

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.786

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.827

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000876

$$$$
ZTF_UY_046
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    1.6200    0.9040    1.4810 C   0  0  0  0  0  0
    0.8500    1.7260    2.3080 C   0  0  0  0  0  0
    1.2700    2.0840    3.2430 H   0  0  0  0  0  0
   -0.4300    2.0880    1.9060 C   0  0  0  0  0  0
   -1.2160    2.8970    2.6720 O   0  0  0  0  0  0
   -0.7340    3.1340    3.4830 H   0  0  0  0  0  0
   -0.9510    1.6370    0.6980 C   0  0  0  0  0  0
   -1.9540    1.9430    0.4120 H   0  0  0  0  0  0
   -0.1850    0.8000   -0.1180 C   0  0  0  0  0  0
   -0.7180    0.3650   -1.2980 O   0  0  0  0  0  0
   -1.6140    0.7220   -1.4080 H   0  0  0  0  0  0
    1.9460   -0.5070   -0.5090 C   0  0  0  0  0  0
    1.6220   -0.9560   -1.6040 O   0  0  0  0  0  0
    1.1010    0.4170    0.2740 C   0  0  0  0  0  0
    3.2450   -0.9210    0.1320 C   0  0  0  0  0  0
    3.9420   -1.2720   -0.6370 H   0  0  0  0  0  0
    3.0220   -1.7620    0.7990 H   0  0  0  0  0  0
    3.8190    0.2530    0.9130 C   0  0  1  0  0  0
    4.7070   -0.1200    1.4400 H   0  0  0  0  0  0
    4.2890    1.4790    0.1340 C   0  0  0  0  0  0
    2.8820    0.6260    1.9430 O   0  0  0  0  0  0
    4.4390    1.4940   -1.2580 C   0  0  0  0  0  0
    4.2320    0.6010   -1.8450 H   0  0  0  0  0  0
    4.8410    2.6560   -1.9440 C   0  0  0  0  0  0
    4.9640    2.5960   -3.4540 C   0  0  0  0  0  0
    3.7540    3.1680   -4.1420 C   0  0  0  0  0  0
    2.8160    2.6980   -3.8450 H   0  0  0  0  0  0
    3.7010    4.1560   -5.0580 C   0  0  0  0  0  0
    2.3750    4.5940   -5.6250 C   0  0  0  0  0  0
    1.5340    4.0350   -5.2020 H   0  0  0  0  0  0
    2.3590    4.4460   -6.7100 H   0  0  0  0  0  0
    2.2060    5.6550   -5.4160 H   0  0  0  0  0  0
    4.8820    4.9020   -5.6150 C   0  0  0  0  0  0
    5.8420    4.5540   -5.2280 H   0  0  0  0  0  0
    4.7990    5.9670   -5.3750 H   0  0  0  0  0  0
    4.9140    4.7950   -6.7040 H   0  0  0  0  0  0
    5.0760    1.5530   -3.7750 H   0  0  0  0  0  0
    5.8980    3.0840   -3.7460 H   0  0  0  0  0  0
    5.0960    3.8290   -1.2080 C   0  0  0  0  0  0
    5.4040    4.9900   -1.8650 O   0  0  0  0  0  0
    5.0000    4.9640   -2.7480 H   0  0  0  0  0  0
    5.0150    3.8220    0.1890 C   0  0  0  0  0  0
    5.2440    4.8610    1.0520 O   0  0  0  0  0  0
    6.0460    5.9360    0.5870 C   0  0  0  0  0  0
    6.3630    6.5120    1.4620 H   0  0  0  0  0  0
    5.4630    6.6100   -0.0470 H   0  0  0  0  0  0
    6.9540    5.5860    0.0850 H   0  0  0  0  0  0
    4.6070    2.6510    0.8400 C   0  0  0  0  0  0
    4.5240    2.6650    1.9260 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  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  9  1  0  0  0
  9 10  1  0  0  0
  9 14  2  0  0  0
 10 11  1  0  0  0
 12 13  2  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 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 20 22  2  0  0  0
 20 48  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 39  2  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 48  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
M  END
> <s_m_entry_id>
179

> <s_m_entry_name>
CamMedNP_druglike.179

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   370.401

> <r_qp_dipole>
     2.364

> <r_qp_SASA>
   629.310

> <r_qp_FOSA>
   344.154

> <r_qp_FISA>
   141.511

> <r_qp_PISA>
   143.645

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1146.379

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0048740

> <r_qp_ACxDN^.5/SA>
   0.0106740

> <r_qp_glob>
   0.8417550

> <r_qp_QPpolrz>
    37.243

> <r_qp_QPlogPC16>
    11.337

> <r_qp_QPlogPoct>
    17.650

> <r_qp_QPlogPw>
     9.458

> <r_qp_QPlogPo/w>
     3.523

> <r_qp_QPlogS>
    -4.943

> <r_qp_CIQPlogS>
    -5.598

> <r_qp_QPlogHERG>
    -4.778

> <r_qp_QPPCaco>
   450.766

> <r_qp_QPlogBB>
    -1.130

> <r_qp_QPPMDCK>
   209.080

> <r_qp_QPlogKp>
    -3.045

> <r_qp_IP(eV)>
     8.926

> <r_qp_EA(eV)>
     0.291

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.514

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.076

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.994

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.003808

$$$$
JW_UY_006
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.1710    1.0300    0.2500 C   0  0  0  0  0  0
   -0.0520    1.6280   -0.1260 C   0  0  0  0  0  0
   -0.4380    3.0180    0.3120 C   0  0  0  0  0  0
    0.2680    4.0840   -0.4810 C   0  0  0  0  0  0
    1.3040    4.2410   -0.1800 H   0  0  0  0  0  0
   -0.2280    4.8500   -1.4720 C   0  0  0  0  0  0
    0.6350    5.8880   -2.1420 C   0  0  0  0  0  0
    0.1910    6.8820   -2.0250 H   0  0  0  0  0  0
    0.7260    5.6720   -3.2120 H   0  0  0  0  0  0
    1.6460    5.9250   -1.7230 H   0  0  0  0  0  0
   -1.6250    4.7630   -2.0190 C   0  0  0  0  0  0
   -2.2330    3.9890   -1.5470 H   0  0  0  0  0  0
   -1.5950    4.5400   -3.0910 H   0  0  0  0  0  0
   -2.1430    5.7170   -1.8800 H   0  0  0  0  0  0
   -0.1950    3.1480    1.3740 H   0  0  0  0  0  0
   -1.5260    3.1350    0.2670 H   0  0  0  0  0  0
   -0.8730    0.8410   -0.9520 C   0  0  0  0  0  0
   -0.5540   -0.4340   -1.4090 C   0  0  0  0  0  0
    0.6800   -0.9880   -1.0360 C   0  0  0  0  0  0
    1.0310   -2.2390   -1.4920 O   0  0  0  0  0  0
    1.9420   -2.4280   -1.1520 H   0  0  0  0  0  0
    1.5350   -0.2400   -0.2090 C   0  0  0  0  0  0
   -2.1010    1.2070   -1.4260 O   0  0  0  0  0  0
   -2.5660    0.1780   -2.1790 C   0  0  0  0  0  0
   -3.5390    0.3280   -2.6250 H   0  0  0  0  0  0
   -1.6570   -0.8530   -2.2010 C   0  0  0  0  0  0
   -1.7630   -1.7930   -2.7230 H   0  0  0  0  0  0
    2.8590   -0.7860    0.1490 C   0  0  0  0  0  0
    3.1580   -1.8940   -0.2930 O   0  0  0  0  0  0
    3.7670    0.0990    0.9770 C   0  0  1  0  0  0
    4.2840    0.7200    0.2330 H   0  0  0  0  0  0
    2.8840    0.9800    1.8530 C   0  0  0  0  0  0
    3.4980    1.6770    2.4350 H   0  0  0  0  0  0
    2.2950    0.3990    2.5760 H   0  0  0  0  0  0
    1.9960    1.7760    1.0600 O   0  0  0  0  0  0
    6.0850   -0.1520    1.9830 C   0  0  0  0  0  0
    6.4300    1.0120    1.3500 O   0  0  0  0  0  0
    7.3630    1.2100    1.5390 H   0  0  0  0  0  0
    4.7820   -0.6480    1.8260 C   0  0  0  0  0  0
    7.0240   -0.8100    2.7780 C   0  0  0  0  0  0
    8.0330   -0.4320    2.8980 H   0  0  0  0  0  0
    6.6570   -1.9770    3.4380 C   0  0  0  0  0  0
    7.6000   -2.5960    4.2070 O   0  0  0  0  0  0
    7.2150   -3.4110    4.5710 H   0  0  0  0  0  0
    5.3690   -2.4870    3.3210 C   0  0  0  0  0  0
    5.0720   -3.3950    3.8380 H   0  0  0  0  0  0
    4.4340   -1.8200    2.5230 C   0  0  0  0  0  0
    3.4310   -2.2340    2.4460 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 39  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 39  2  0  0  0
 36 40  1  0  0  0
 37 38  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
180

> <s_m_entry_name>
CamMedNP_druglike.180

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   380.396

> <r_qp_dipole>
     3.455

> <r_qp_SASA>
   636.351

> <r_qp_FOSA>
   231.440

> <r_qp_FISA>
   160.340

> <r_qp_PISA>
   244.571

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1141.853

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0104520

> <r_qp_ACxDN^.5/SA>
   0.0100010

> <r_qp_glob>
   0.8302490

> <r_qp_QPpolrz>
    38.668

> <r_qp_QPlogPC16>
    12.129

> <r_qp_QPlogPoct>
    18.337

> <r_qp_QPlogPw>
    10.264

> <r_qp_QPlogPo/w>
     3.574

> <r_qp_QPlogS>
    -5.302

> <r_qp_CIQPlogS>
    -6.072

> <r_qp_QPlogHERG>
    -5.445

> <r_qp_QPPCaco>
   298.811

> <r_qp_QPlogBB>
    -1.289

> <r_qp_QPPMDCK>
   134.065

> <r_qp_QPlogKp>
    -3.133

> <r_qp_IP(eV)>
     8.461

> <r_qp_EA(eV)>
     0.513

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.581

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.174

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.389

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.001396

$$$$
AN_UY_034
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.3570    0.3510    0.2370 C   0  0  0  0  0  0
    0.0780    0.9250    0.1140 C   0  0  0  0  0  0
   -0.1480    2.2490   -0.5720 C   0  0  0  0  0  0
   -0.2670    2.1050   -2.0660 C   0  0  0  0  0  0
    0.6790    1.8980   -2.5640 H   0  0  0  0  0  0
   -1.3740    2.2120   -2.8280 C   0  0  0  0  0  0
   -2.7600    2.4870   -2.3150 C   0  0  0  0  0  0
   -2.8040    2.6540   -1.2370 H   0  0  0  0  0  0
   -3.4180    1.6420   -2.5430 H   0  0  0  0  0  0
   -3.1680    3.3810   -2.7960 H   0  0  0  0  0  0
   -1.2930    2.0370   -4.3220 C   0  0  0  0  0  0
   -1.6330    2.9450   -4.8290 H   0  0  0  0  0  0
   -1.9260    1.2020   -4.6400 H   0  0  0  0  0  0
   -0.2740    1.8280   -4.6640 H   0  0  0  0  0  0
    0.6890    2.9240   -0.3530 H   0  0  0  0  0  0
   -1.0140    2.7530   -0.1320 H   0  0  0  0  0  0
   -0.9900    0.1930    0.6260 C   0  0  0  0  0  0
   -2.3020    0.5950    0.5800 O   0  0  0  0  0  0
   -0.8280   -1.0480    1.2260 C   0  0  0  0  0  0
   -2.1520   -1.6010    1.5890 C   0  0  0  0  0  0
   -2.9980   -0.3210    1.4740 C   0  0  2  0  0  0
   -3.0230    0.1770    2.4550 H   0  0  0  0  0  0
   -4.4570   -0.5390    0.9950 C   0  0  0  0  0  0
   -4.4840   -1.1320   -0.3100 O   0  0  0  0  0  0
   -4.2720   -2.0770   -0.2370 H   0  0  0  0  0  0
   -5.2260   -1.4530    1.9560 C   0  0  0  0  0  0
   -4.7770   -2.4510    2.0050 H   0  0  0  0  0  0
   -6.2560   -1.6010    1.6110 H   0  0  0  0  0  0
   -5.2570   -1.0360    2.9680 H   0  0  0  0  0  0
   -5.1880    0.8030    0.8690 C   0  0  0  0  0  0
   -4.7200    1.4430    0.1130 H   0  0  0  0  0  0
   -5.2060    1.3430    1.8210 H   0  0  0  0  0  0
   -6.2230    0.6520    0.5380 H   0  0  0  0  0  0
   -2.1870   -2.0130    2.6010 H   0  0  0  0  0  0
   -2.4380   -2.3700    0.8660 H   0  0  0  0  0  0
    0.4240   -1.6100    1.3420 C   0  0  0  0  0  0
    0.5480   -2.8400    1.9260 O   0  0  0  0  0  0
    1.5120   -3.0670    1.9210 H   0  0  0  0  0  0
    1.5230   -0.8990    0.8490 C   0  0  0  0  0  0
    2.8710   -1.4680    0.9600 C   0  0  0  0  0  0
    2.9970   -2.5710    1.4880 O   0  0  0  0  0  0
    3.9980   -0.6670    0.4320 C   0  0  0  0  0  0
    5.3950   -1.1310    0.4930 C   0  0  0  0  0  0
    3.6830    0.5050   -0.1360 C   0  0  0  0  0  0
    4.4080    1.1770   -0.5810 H   0  0  0  0  0  0
    2.4290    1.0510   -0.2660 O   0  0  0  0  0  0
    5.7350   -2.4210    0.0570 C   0  0  0  0  0  0
    4.9710   -3.0910   -0.3340 H   0  0  0  0  0  0
    7.0570   -2.8720    0.1160 C   0  0  0  0  0  0
    7.2900   -3.8750   -0.2290 H   0  0  0  0  0  0
    8.0460   -2.0300    0.6150 C   0  0  0  0  0  0
    9.3490   -2.4290    0.6910 O   0  0  0  0  0  0
    9.4080   -3.3490    0.3850 H   0  0  0  0  0  0
    7.7320   -0.7500    1.0560 C   0  0  0  0  0  0
    8.5120   -0.1050    1.4500 H   0  0  0  0  0  0
    6.4100   -0.3020    0.9980 C   0  0  0  0  0  0
    6.1830    0.6980    1.3610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 39  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 30  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
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 36 37  1  0  0  0
 36 39  2  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 43 47  2  0  0  0
 43 56  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 51 52  1  0  0  0
 51 54  1  0  0  0
 52 53  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
181

> <s_m_entry_name>
CamMedNP_druglike.181

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     0.493

> <r_qp_SASA>
   713.449

> <r_qp_FOSA>
   338.580

> <r_qp_FISA>
   149.925

> <r_qp_PISA>
   224.944

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1309.842

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0001860

> <r_qp_ACxDN^.5/SA>
   0.0089200

> <r_qp_glob>
   0.8114870

> <r_qp_QPpolrz>
    43.919

> <r_qp_QPlogPC16>
    13.499

> <r_qp_QPlogPoct>
    19.864

> <r_qp_QPlogPw>
     9.804

> <r_qp_QPlogPo/w>
     4.671

> <r_qp_QPlogS>
    -6.330

> <r_qp_CIQPlogS>
    -6.924

> <r_qp_QPlogHERG>
    -5.655

> <r_qp_QPPCaco>
   375.111

> <r_qp_QPlogBB>
    -1.376

> <r_qp_QPPMDCK>
   171.422

> <r_qp_QPlogKp>
    -2.818

> <r_qp_IP(eV)>
     8.922

> <r_qp_EA(eV)>
     0.688

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.937

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.802

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000301

$$$$
AN_UY_061_1
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.2430    0.6670    0.2240 C   0  0  0  0  0  0
    0.0930    1.4880    0.0800 C   0  0  0  0  0  0
    0.2100    2.9980    0.1770 C   0  0  0  0  0  0
    0.2400    3.6500   -1.1790 C   0  0  0  0  0  0
    1.0200    3.2620   -1.8360 H   0  0  0  0  0  0
   -0.5570    4.6260   -1.6560 C   0  0  0  0  0  0
   -0.3720    5.1390   -3.0620 C   0  0  0  0  0  0
   -0.1330    6.2080   -3.0470 H   0  0  0  0  0  0
   -1.2900    4.9950   -3.6410 H   0  0  0  0  0  0
    0.4370    4.6260   -3.5910 H   0  0  0  0  0  0
   -1.6620    5.3070   -0.8970 C   0  0  0  0  0  0
   -1.7550    4.9710    0.1370 H   0  0  0  0  0  0
   -2.6230    5.1260   -1.3900 H   0  0  0  0  0  0
   -1.4880    6.3880   -0.8700 H   0  0  0  0  0  0
    1.1220    3.2840    0.7150 H   0  0  0  0  0  0
   -0.6050    3.3640    0.8080 H   0  0  0  0  0  0
   -1.1430    0.8680   -0.1660 C   0  0  0  0  0  0
   -2.2970    1.5620   -0.3850 O   0  0  0  0  0  0
   -2.0780    2.4710   -0.6450 H   0  0  0  0  0  0
   -1.2180   -0.5130   -0.2040 C   0  0  0  0  0  0
   -0.0860   -1.2970   -0.0420 C   0  0  0  0  0  0
    1.1600   -0.7300    0.1580 C   0  0  0  0  0  0
    2.3810   -1.5330    0.3040 C   0  0  0  0  0  0
    2.3660   -2.7560    0.2320 O   0  0  0  0  0  0
    3.6460   -0.7930    0.5480 C   0  0  0  0  0  0
    4.9420   -1.4750    0.7170 C   0  0  0  0  0  0
    3.5720    0.5420    0.5790 C   0  0  0  0  0  0
    4.4260    1.1920    0.7260 H   0  0  0  0  0  0
    2.4450    1.3060    0.4260 O   0  0  0  0  0  0
    5.3790   -2.4140   -0.2300 C   0  0  0  0  0  0
    4.7620   -2.6510   -1.0950 H   0  0  0  0  0  0
    6.6060   -3.0650   -0.0780 C   0  0  0  0  0  0
    6.9180   -3.7890   -0.8250 H   0  0  0  0  0  0
    7.4010   -2.7780    1.0280 C   0  0  0  0  0  0
    8.6060   -3.3890    1.2170 O   0  0  0  0  0  0
    8.7470   -4.0250    0.4960 H   0  0  0  0  0  0
    6.9850   -1.8540    1.9800 C   0  0  0  0  0  0
    7.6110   -1.6450    2.8420 H   0  0  0  0  0  0
    5.7580   -1.2050    1.8270 C   0  0  0  0  0  0
    5.4410   -0.4980    2.5900 H   0  0  0  0  0  0
   -2.3870   -1.3790   -0.4910 C   0  0  0  0  0  0
   -2.6160   -1.3420   -1.5600 H   0  0  0  0  0  0
   -3.2760   -1.1130    0.0880 H   0  0  0  0  0  0
   -1.8100   -2.7300   -0.0450 C   0  0  1  0  0  0
   -2.3190   -3.9610   -0.8380 C   0  0  0  0  0  0
   -1.8780   -5.1360   -0.1360 O   0  0  0  0  0  0
   -2.0730   -5.9140   -0.6860 H   0  0  0  0  0  0
   -1.7500   -4.0280   -2.2600 C   0  0  0  0  0  0
   -0.6570   -4.1080   -2.2460 H   0  0  0  0  0  0
   -2.0290   -3.1550   -2.8570 H   0  0  0  0  0  0
   -2.1110   -4.9220   -2.7800 H   0  0  0  0  0  0
   -3.8500   -4.0140   -0.8700 C   0  0  0  0  0  0
   -4.1980   -4.9520   -1.3170 H   0  0  0  0  0  0
   -4.2800   -3.1860   -1.4410 H   0  0  0  0  0  0
   -4.2600   -3.9870    0.1460 H   0  0  0  0  0  0
   -2.0280   -2.8860    1.0230 H   0  0  0  0  0  0
   -0.3600   -2.6370   -0.1370 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 41  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 26 30  2  0  0  0
 26 39  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 56  1  0  0  0
 44 57  1  0  0  0
 45 46  1  0  0  0
 45 48  1  0  0  0
 45 52  1  0  0  0
 46 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
M  END
> <s_m_entry_id>
182

> <s_m_entry_name>
CamMedNP_druglike.182

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     6.820

> <r_qp_SASA>
   741.446

> <r_qp_FOSA>
   369.570

> <r_qp_FISA>
   150.409

> <r_qp_PISA>
   221.468

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1332.547

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0349060

> <r_qp_ACxDN^.5/SA>
   0.0128480

> <r_qp_glob>
   0.7898420

> <r_qp_QPpolrz>
    44.795

> <r_qp_QPlogPC16>
    13.982

> <r_qp_QPlogPoct>
    22.547

> <r_qp_QPlogPw>
    12.300

> <r_qp_QPlogPo/w>
     4.199

> <r_qp_QPlogS>
    -6.328

> <r_qp_CIQPlogS>
    -6.438

> <r_qp_QPlogHERG>
    -5.989

> <r_qp_QPPCaco>
   371.171

> <r_qp_QPlogBB>
    -1.466

> <r_qp_QPPMDCK>
   169.477

> <r_qp_QPlogKp>
    -2.839

> <r_qp_IP(eV)>
     8.780

> <r_qp_EA(eV)>
     0.383

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.721

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.180

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000288

$$$$
ETS_UY_077_1
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
    1.2190    0.5440    0.4100 C   0  0  0  0  0  0
    0.0580    1.2930    0.2340 C   0  0  0  0  0  0
    0.1010    2.3790    0.2630 H   0  0  0  0  0  0
   -1.1660    0.6540    0.0090 C   0  0  0  0  0  0
   -1.2450   -0.7420   -0.0330 C   0  0  0  0  0  0
   -0.0770   -1.4910    0.1640 C   0  0  0  0  0  0
   -0.1470   -2.8650    0.1390 O   0  0  0  0  0  0
    0.7630   -3.2180    0.2950 H   0  0  0  0  0  0
    1.1450   -0.8430    0.3920 C   0  0  0  0  0  0
    2.3630   -1.6160    0.6470 C   0  0  0  0  0  0
    2.3120   -2.8460    0.5990 O   0  0  0  0  0  0
    3.6170   -0.8460    0.9980 C   0  0  1  0  0  0
    4.7300   -1.6210    0.5570 O   0  0  0  0  0  0
    4.5710   -2.5380    0.8530 H   0  0  0  0  0  0
    3.6590   -0.7480    2.0890 H   0  0  0  0  0  0
    3.5750    0.5180    0.3000 C   0  0  2  0  0  0
    3.6010    0.3960   -0.7930 H   0  0  0  0  0  0
    4.7650    1.3810    0.7000 C   0  0  0  0  0  0
    2.3730    1.2420    0.6260 O   0  0  0  0  0  0
    5.9420    1.3480   -0.0690 C   0  0  0  0  0  0
    6.0030    0.7080   -0.9480 H   0  0  0  0  0  0
    7.0520    2.1200    0.2850 C   0  0  0  0  0  0
    7.9470    2.0740   -0.3280 H   0  0  0  0  0  0
    6.9900    2.9290    1.4150 C   0  0  0  0  0  0
    8.0500    3.7000    1.7970 O   0  0  0  0  0  0
    8.7820    3.5450    1.1780 H   0  0  0  0  0  0
    5.8410    2.9720    2.1950 C   0  0  0  0  0  0
    5.8040    3.6070    3.0760 H   0  0  0  0  0  0
    4.7330    2.1980    1.8420 C   0  0  0  0  0  0
    3.8420    2.2420    2.4650 H   0  0  0  0  0  0
   -2.2370    1.4860   -0.1590 O   0  0  0  0  0  0
   -3.5360    0.9180   -0.4230 C   0  0  0  0  0  0
   -3.9820    1.4720   -1.7820 C   0  0  0  0  0  0
   -3.3030    1.1440   -2.5780 H   0  0  0  0  0  0
   -3.9550    2.5680   -1.7850 H   0  0  0  0  0  0
   -4.9970    1.1520   -2.0420 H   0  0  0  0  0  0
   -4.4660    1.4430    0.6780 C   0  0  0  0  0  0
   -4.1370    1.0940    1.6650 H   0  0  0  0  0  0
   -5.5030    1.1220    0.5290 H   0  0  0  0  0  0
   -4.4460    2.5380    0.7170 H   0  0  0  0  0  0
   -3.6020   -0.5900   -0.4530 C   0  0  0  0  0  0
   -4.5700   -1.0520   -0.6340 H   0  0  0  0  0  0
   -2.5360   -1.3730   -0.2710 C   0  0  0  0  0  0
   -2.6070   -2.4550   -0.2970 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 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 19  1  0  0  0
 18 20  2  0  0  0
 18 29  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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 41  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
183

> <s_m_entry_name>
CamMedNP_druglike.183

> <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>
-2

> <r_qp_mol_MW>
   354.359

> <r_qp_dipole>
     0.888

> <r_qp_SASA>
   601.573

> <r_qp_FOSA>
   181.758

> <r_qp_FISA>
   162.628

> <r_qp_PISA>
   257.187

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1065.001

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0007400

> <r_qp_ACxDN^.5/SA>
   0.0134000

> <r_qp_glob>
   0.8383850

> <r_qp_QPpolrz>
    36.997

> <r_qp_QPlogPC16>
    11.514

> <r_qp_QPlogPoct>
    18.372

> <r_qp_QPlogPw>
    11.904

> <r_qp_QPlogPo/w>
     2.638

> <r_qp_QPlogS>
    -4.680

> <r_qp_CIQPlogS>
    -5.105

> <r_qp_QPlogHERG>
    -5.374

> <r_qp_QPPCaco>
   284.249

> <r_qp_QPlogBB>
    -1.160

> <r_qp_QPPMDCK>
   127.018

> <r_qp_QPlogKp>
    -3.323

> <r_qp_IP(eV)>
     8.852

> <r_qp_EA(eV)>
     0.824

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.269

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.305

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.842

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.003519

$$$$
BNG_UY_161
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.4670    0.7380   -0.4850 C   0  0  0  0  0  0
    0.2770    1.4670   -0.3790 C   0  0  0  0  0  0
    0.3010    2.8320   -0.4030 O   0  0  0  0  0  0
   -0.6040    3.1810   -0.3750 H   0  0  0  0  0  0
   -0.9450    0.8100   -0.2030 C   0  0  0  0  0  0
   -1.8750    1.3650   -0.1190 H   0  0  0  0  0  0
   -0.9810   -0.5820   -0.1230 C   0  0  0  0  0  0
   -1.9300   -1.0950    0.0130 H   0  0  0  0  0  0
    0.2020   -1.3130   -0.2000 C   0  0  0  0  0  0
    0.1700   -2.3980   -0.1180 H   0  0  0  0  0  0
    1.4220   -0.6490   -0.3710 C   0  0  0  0  0  0
    2.6660   -1.4270   -0.4010 C   0  0  0  0  0  0
    2.6350   -2.6480   -0.4970 O   0  0  0  0  0  0
    3.9500   -0.7190   -0.2600 C   0  0  0  0  0  0
    4.0160    0.6770   -0.3800 C   0  0  0  0  0  0
    2.7670    1.3810   -0.7560 C   0  0  0  0  0  0
    2.8160    2.4460   -1.3570 O   0  0  0  0  0  0
    5.0920   -1.4760    0.0200 C   0  0  0  0  0  0
    5.0170   -2.5580    0.1010 H   0  0  0  0  0  0
    6.3070   -0.8320    0.2070 C   0  0  0  0  0  0
    7.4270   -1.5610    0.4930 O   0  0  0  0  0  0
    7.2040   -2.5070    0.5010 H   0  0  0  0  0  0
    6.3840    0.5610    0.1220 C   0  0  0  0  0  0
    5.2460    1.3490   -0.1750 C   0  0  0  0  0  0
    5.3780    2.8600   -0.2600 C   0  0  0  0  0  0
    5.7960    3.3300   -1.6570 C   0  0  0  0  0  0
    5.8560    4.8480   -1.7340 C   0  0  0  0  0  0
    6.1620    5.1640   -2.7360 H   0  0  0  0  0  0
    6.5780    5.2490   -1.0160 H   0  0  0  0  0  0
    4.8770    5.2900   -1.5230 H   0  0  0  0  0  0
    5.0980    2.9600   -2.4170 H   0  0  0  0  0  0
    6.7790    2.9220   -1.9170 H   0  0  0  0  0  0
    6.1090    3.2150    0.4760 H   0  0  0  0  0  0
    4.4490    3.3440    0.0600 H   0  0  0  0  0  0
    7.6810    1.1770    0.3590 C   0  0  0  0  0  0
    7.7730    1.5620    1.6460 O   0  0  0  0  0  0
    8.5590    1.3600   -0.4660 O   0  0  0  0  0  0
    8.6630    1.9600    1.7310 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 16  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
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 24  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 23  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 23 35  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 33  1  0  0  0
 25 34  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 30  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 36 38  1  0  0  0
M  END
> <s_m_entry_id>
184

> <s_m_entry_name>
CamMedNP_druglike.184

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   326.305

> <r_qp_dipole>
     6.005

> <r_qp_SASA>
   542.123

> <r_qp_FOSA>
   130.793

> <r_qp_FISA>
   229.032

> <r_qp_PISA>
   182.299

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   949.074

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0379890

> <r_qp_ACxDN^.5/SA>
   0.0101450

> <r_qp_glob>
   0.8615240

> <r_qp_QPpolrz>
    30.358

> <r_qp_QPlogPC16>
    10.181

> <r_qp_QPlogPoct>
    15.182

> <r_qp_QPlogPw>
     9.601

> <r_qp_QPlogPo/w>
     2.208

> <r_qp_QPlogS>
    -3.696

> <r_qp_CIQPlogS>
    -4.498

> <r_qp_QPlogHERG>
    -2.835

> <r_qp_QPPCaco>
    16.889

> <r_qp_QPlogBB>
    -1.795

> <r_qp_QPPMDCK>
     7.639

> <r_qp_QPlogKp>
    -4.618

> <r_qp_IP(eV)>
     9.676

> <r_qp_EA(eV)>
     1.503

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.216

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    61.843

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   132.508

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.003063

$$$$
ABD_UD_002D
                    3D
 Structure written by MMmdl.
 35 39  0  0  1  0            999 V2000
    1.1800    0.6790    0.2560 C   0  0  0  0  0  0
    2.3870    1.3150    0.3630 O   0  0  0  0  0  0
    2.2530    2.2760    0.3470 H   0  0  0  0  0  0
   -0.0030    1.4200    0.1450 C   0  0  0  0  0  0
    0.0690    2.5020    0.1460 H   0  0  0  0  0  0
   -1.2570    0.7840    0.0340 C   0  0  0  0  0  0
   -1.2580   -0.6230    0.0410 C   0  0  0  0  0  0
   -0.0740   -1.3700    0.1520 C   0  0  0  0  0  0
   -0.1200   -2.4560    0.1540 H   0  0  0  0  0  0
    1.1430   -0.7120    0.2600 C   0  0  0  0  0  0
    2.3070   -1.4180    0.3700 O   0  0  0  0  0  0
    2.1100   -2.3690    0.3560 H   0  0  0  0  0  0
   -2.5430    1.5160   -0.0870 C   0  0  0  0  0  0
   -3.7530    0.7910   -0.1940 C   0  0  0  0  0  0
   -3.6840   -0.6170   -0.1800 N   0  0  0  0  0  0
   -4.5240   -1.1730   -0.2540 H   0  0  0  0  0  0
   -2.5330   -1.3540   -0.0720 C   0  0  0  0  0  0
   -2.5620   -2.5810   -0.0680 O   0  0  0  0  0  0
   -2.6280    2.9160   -0.1010 C   0  0  0  0  0  0
   -1.7450    3.5440   -0.0240 H   0  0  0  0  0  0
   -3.8540    3.5750   -0.2160 C   0  0  0  0  0  0
   -3.8570    4.6640   -0.2220 H   0  0  0  0  0  0
   -5.0510    2.8640   -0.3220 C   0  0  0  0  0  0
   -5.0240    1.4370   -0.3120 C   0  0  0  0  0  0
   -6.2640    3.5680   -0.4350 C   0  0  0  0  0  0
   -6.2950    4.6540   -0.4430 H   0  0  0  0  0  0
   -7.4340    2.8540   -0.5380 C   0  0  0  0  0  0
   -7.4360    1.4860   -0.5320 C   0  0  0  0  0  0
   -6.2670    0.7580   -0.4220 C   0  0  0  0  0  0
   -6.3460   -0.3230   -0.4240 H   0  0  0  0  0  0
   -8.6840    3.3760   -0.6540 O   0  0  0  0  0  0
   -9.4750    2.1720   -0.7200 C   0  0  0  0  0  0
  -10.0310    2.1680   -1.6650 H   0  0  0  0  0  0
  -10.1920    2.1770    0.1090 H   0  0  0  0  0  0
   -8.6870    0.9660   -0.6430 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  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 13  1  0  0  0
  7  8  1  0  0  0
  7 17  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
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 15 17  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  2  0  0  0
 23 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  2  0  0  0
 28 35  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
M  END
> <s_m_entry_id>
185

> <s_m_entry_name>
CamMedNP_druglike.185

> <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>
-2

> <r_qp_mol_MW>
   321.289

> <r_qp_dipole>
     4.801

> <r_qp_SASA>
   509.960

> <r_qp_FOSA>
    70.814

> <r_qp_FISA>
   176.036

> <r_qp_PISA>
   263.110

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   881.872

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0261320

> <r_qp_ACxDN^.5/SA>
   0.0186800

> <r_qp_glob>
   0.8721000

> <r_qp_QPpolrz>
    30.367

> <r_qp_QPlogPC16>
    10.227

> <r_qp_QPlogPoct>
    17.914

> <r_qp_QPlogPw>
    13.304

> <r_qp_QPlogPo/w>
     1.389

> <r_qp_QPlogS>
    -3.309

> <r_qp_CIQPlogS>
    -4.648

> <r_qp_QPlogHERG>
    -4.856

> <r_qp_QPPCaco>
   212.106

> <r_qp_QPlogBB>
    -1.100

> <r_qp_QPPMDCK>
    92.562

> <r_qp_QPlogKp>
    -3.645

> <r_qp_IP(eV)>
     8.354

> <r_qp_EA(eV)>
     1.151

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.122

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.717

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.253

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.033411

$$$$
ZTF_UY_047
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
    1.3770    0.5170    0.2730 C   0  0  0  0  0  0
    0.1990    1.2360    0.4590 C   0  0  0  0  0  0
    0.2340    2.2480    0.8540 H   0  0  0  0  0  0
   -1.0330    0.6590    0.1330 C   0  0  0  0  0  0
   -1.0990   -0.6450   -0.3740 C   0  0  0  0  0  0
    0.0920   -1.3620   -0.5550 C   0  0  0  0  0  0
    0.0370   -2.6440   -1.0510 O   0  0  0  0  0  0
    0.9660   -2.9820   -1.1060 H   0  0  0  0  0  0
    1.3230   -0.7760   -0.2340 C   0  0  0  0  0  0
   -2.1250    1.4500    0.3520 O   0  0  0  0  0  0
   -3.4330    0.9610   -0.0120 C   0  0  0  0  0  0
   -3.9680    1.9100   -1.0910 C   0  0  0  0  0  0
   -3.3370    1.8780   -1.9870 H   0  0  0  0  0  0
   -3.9510    2.9490   -0.7410 H   0  0  0  0  0  0
   -4.9940    1.6620   -1.3840 H   0  0  0  0  0  0
   -4.2960    1.0750    1.2510 C   0  0  0  0  0  0
   -4.2840    2.0990    1.6420 H   0  0  0  0  0  0
   -3.9040    0.4360    2.0510 H   0  0  0  0  0  0
   -5.3380    0.7920    1.0630 H   0  0  0  0  0  0
   -3.4860   -0.4590   -0.5230 C   0  0  0  0  0  0
   -4.4610   -0.8730   -0.7670 H   0  0  0  0  0  0
   -2.3990   -1.2160   -0.6950 C   0  0  0  0  0  0
   -2.4600   -2.2320   -1.0680 H   0  0  0  0  0  0
    2.5780   -1.5110   -0.4270 C   0  0  0  0  0  0
    2.5230   -2.6630   -0.8510 O   0  0  0  0  0  0
    3.8360   -0.8050   -0.1010 C   0  0  0  0  0  0
    5.1560   -1.4280   -0.2860 C   0  0  0  0  0  0
    3.7210    0.4370    0.3890 C   0  0  0  0  0  0
    4.5660    1.0540    0.6710 H   0  0  0  0  0  0
    2.5550    1.1320    0.6060 O   0  0  0  0  0  0
    5.4470   -2.6330    0.3750 C   0  0  0  0  0  0
    4.7030   -3.1040    1.0150 H   0  0  0  0  0  0
    6.6920   -3.2510    0.2210 C   0  0  0  0  0  0
    6.8900   -4.1810    0.7440 H   0  0  0  0  0  0
    7.6500   -2.6630   -0.5990 C   0  0  0  0  0  0
    8.8780   -3.2320   -0.7760 O   0  0  0  0  0  0
    8.9060   -4.0690   -0.2840 H   0  0  0  0  0  0
    7.3860   -1.4740   -1.2690 C   0  0  0  0  0  0
    8.1540   -1.0440   -1.9040 H   0  0  0  0  0  0
    6.1400   -0.8630   -1.1130 C   0  0  0  0  0  0
    5.8670    0.2990   -1.7840 O   0  0  0  0  0  0
    6.6210    0.5240   -2.3530 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 20  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  1  0  0  0
 16 19  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 27 31  2  0  0  0
 27 40  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
186

> <s_m_entry_name>
CamMedNP_druglike.186

> <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>
-2

> <r_qp_mol_MW>
   352.343

> <r_qp_dipole>
     2.681

> <r_qp_SASA>
   585.168

> <r_qp_FOSA>
   153.307

> <r_qp_FISA>
   160.050

> <r_qp_PISA>
   271.811

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1033.245

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0069550

> <r_qp_ACxDN^.5/SA>
   0.0108750

> <r_qp_glob>
   0.8446690

> <r_qp_QPpolrz>
    35.224

> <r_qp_QPlogPC16>
    11.308

> <r_qp_QPlogPoct>
    17.179

> <r_qp_QPlogPw>
    10.544

> <r_qp_QPlogPo/w>
     2.938

> <r_qp_QPlogS>
    -4.583

> <r_qp_CIQPlogS>
    -5.633

> <r_qp_QPlogHERG>
    -5.342

> <r_qp_QPPCaco>
   300.709

> <r_qp_QPlogBB>
    -1.173

> <r_qp_QPPMDCK>
   134.986

> <r_qp_QPlogKp>
    -3.128

> <r_qp_IP(eV)>
     8.724

> <r_qp_EA(eV)>
     0.589

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.346

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.501

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.074

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.006865

$$$$
AN_UY_003
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    1.4480    0.8760    0.5970 C   0  0  0  0  0  0
    0.4420    1.6040    1.2430 C   0  0  0  0  0  0
    0.6990    2.8420    1.7820 O   0  0  0  0  0  0
    1.6530    3.0390    1.6080 H   0  0  0  0  0  0
   -0.8410    1.0660    1.3420 C   0  0  0  0  0  0
   -1.8210    1.7790    1.9730 O   0  0  0  0  0  0
   -2.6470    1.2710    1.9560 H   0  0  0  0  0  0
   -1.1190   -0.1900    0.8010 C   0  0  0  0  0  0
   -2.1120   -0.6240    0.8690 H   0  0  0  0  0  0
   -0.1060   -0.9080    0.1580 C   0  0  0  0  0  0
   -0.3240   -1.8870   -0.2640 H   0  0  0  0  0  0
    1.1800   -0.3730    0.0560 C   0  0  0  0  0  0
    2.1160   -1.1370   -0.5870 O   0  0  0  0  0  0
    3.4030   -0.6550   -0.7150 C   0  0  0  0  0  0
    3.8060    0.5910   -0.2140 C   0  0  0  0  0  0
    2.8040    1.4120    0.4760 C   0  0  0  0  0  0
    3.0130    2.5200    0.9640 O   0  0  0  0  0  0
    4.3230   -1.4850   -1.3880 C   0  0  0  0  0  0
    5.6420   -1.0500   -1.5480 C   0  0  0  0  0  0
    6.0430    0.1900   -1.0490 C   0  0  0  0  0  0
    7.0750    0.5000   -1.1890 H   0  0  0  0  0  0
    5.1290    1.0080   -0.3840 C   0  0  0  0  0  0
    5.5500    2.2160    0.0940 O   0  0  0  0  0  0
    6.4900    2.3480   -0.1080 H   0  0  0  0  0  0
    3.9460   -2.7890   -1.9240 C   0  0  0  0  0  0
    2.9300   -3.1520   -1.8100 H   0  0  0  0  0  0
    4.8740   -3.5150   -2.5520 C   0  0  0  0  0  0
    4.6000   -4.4870   -2.9560 H   0  0  0  0  0  0
    6.3000   -3.0570   -2.7390 C   0  0  0  0  0  0
    6.6120   -2.9690   -4.2370 C   0  0  0  0  0  0
    5.9750   -2.2220   -4.7260 H   0  0  0  0  0  0
    6.4680   -3.9290   -4.7450 H   0  0  0  0  0  0
    7.6470   -2.6450   -4.4020 H   0  0  0  0  0  0
    7.2460   -4.0620   -2.0710 C   0  0  0  0  0  0
    8.2920   -3.7580   -2.1980 H   0  0  0  0  0  0
    7.1300   -5.0720   -2.4820 H   0  0  0  0  0  0
    7.0680   -4.1080   -0.9900 H   0  0  0  0  0  0
    6.6190   -1.7670   -2.1800 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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  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
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 38  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
M  END
> <s_m_entry_id>
187

> <s_m_entry_name>
CamMedNP_druglike.187

> <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>
-2

> <r_qp_mol_MW>
   326.305

> <r_qp_dipole>
     7.334

> <r_qp_SASA>
   548.581

> <r_qp_FOSA>
   151.895

> <r_qp_FISA>
   165.961

> <r_qp_PISA>
   230.725

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   951.104

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0565490

> <r_qp_ACxDN^.5/SA>
   0.0063800

> <r_qp_glob>
   0.8525950

> <r_qp_QPpolrz>
    32.186

> <r_qp_QPlogPC16>
    10.063

> <r_qp_QPlogPoct>
    14.802

> <r_qp_QPlogPw>
     7.988

> <r_qp_QPlogPo/w>
     2.900

> <r_qp_QPlogS>
    -4.528

> <r_qp_CIQPlogS>
    -5.450

> <r_qp_QPlogHERG>
    -5.017

> <r_qp_QPPCaco>
   264.296

> <r_qp_QPlogBB>
    -1.139

> <r_qp_QPPMDCK>
   117.408

> <r_qp_QPlogKp>
    -3.477

> <r_qp_IP(eV)>
     8.643

> <r_qp_EA(eV)>
     0.836

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.407

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.278

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.384

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.003223

$$$$
ZTF_UY_106
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    1.5370    0.6550   -0.3910 C   0  0  0  0  0  0
    0.4380    1.4050   -0.8130 C   0  0  0  0  0  0
    0.5990    2.3070   -1.3960 H   0  0  0  0  0  0
   -0.8470    0.9790   -0.4770 C   0  0  0  0  0  0
   -1.9510    1.6790   -0.8680 O   0  0  0  0  0  0
   -1.6710    2.4570   -1.3780 H   0  0  0  0  0  0
   -1.0470   -0.1790    0.2710 C   0  0  0  0  0  0
   -2.0520   -0.5000    0.5270 H   0  0  0  0  0  0
    0.0540   -0.9200    0.6870 C   0  0  0  0  0  0
   -0.1760   -2.0520    1.4230 O   0  0  0  0  0  0
    0.7050   -2.4500    1.6300 H   0  0  0  0  0  0
    1.3460   -0.5040    0.3550 C   0  0  0  0  0  0
    2.5160   -1.2730    0.7880 C   0  0  0  0  0  0
    2.3380   -2.2980    1.4420 O   0  0  0  0  0  0
    3.8480   -0.7480    0.4120 C   0  0  0  0  0  0
    5.1000   -1.4220    0.7870 C   0  0  0  0  0  0
    3.8710    0.3780   -0.3140 C   0  0  0  0  0  0
    4.7790    0.8550   -0.6660 H   0  0  0  0  0  0
    2.7840    1.1080   -0.7390 O   0  0  0  0  0  0
    5.3350   -2.7490    0.4170 C   0  0  0  0  0  0
    4.5840   -3.3050   -0.1410 H   0  0  0  0  0  0
    6.5340   -3.3900    0.7540 C   0  0  0  0  0  0
    6.6280   -4.6800    0.2960 O   0  0  0  0  0  0
    7.2700   -5.5950    1.1770 C   0  0  0  0  0  0
    6.8700   -6.5920    0.9670 H   0  0  0  0  0  0
    7.0700   -5.3760    2.2320 H   0  0  0  0  0  0
    8.3450   -5.6280    0.9760 H   0  0  0  0  0  0
    7.5340   -2.6830    1.4410 C   0  0  0  0  0  0
    8.7380   -3.2950    1.6670 O   0  0  0  0  0  0
    9.4310   -2.6280    1.7910 H   0  0  0  0  0  0
    7.3050   -1.3610    1.8620 C   0  0  0  0  0  0
    8.3060   -0.5510    2.6550 C   0  0  0  0  0  0
    9.1630    0.3130    1.7710 C   0  0  0  0  0  0
    9.8630   -0.2400    1.1440 H   0  0  0  0  0  0
    9.1750    1.6580    1.6820 C   0  0  0  0  0  0
    8.2880    2.5940    2.4560 C   0  0  0  0  0  0
    7.5540    2.0850    3.0830 H   0  0  0  0  0  0
    7.7300    3.2370    1.7680 H   0  0  0  0  0  0
    8.8940    3.2320    3.1080 H   0  0  0  0  0  0
   10.1270    2.3530    0.7430 C   0  0  0  0  0  0
   10.7630    1.6490    0.1950 H   0  0  0  0  0  0
   10.7850    3.0280    1.3010 H   0  0  0  0  0  0
    9.5710    2.9400    0.0050 H   0  0  0  0  0  0
    8.9560   -1.2140    3.2400 H   0  0  0  0  0  0
    7.7720    0.0280    3.4140 H   0  0  0  0  0  0
    6.0850   -0.7450    1.5190 C   0  0  0  0  0  0
    5.9080    0.2840    1.8320 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 20  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 19  1  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
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 46  2  0  0  0
 32 33  1  0  0  0
 32 44  1  0  0  0
 32 45  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
188

> <s_m_entry_name>
CamMedNP_druglike.188

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   368.385

> <r_qp_dipole>
     7.767

> <r_qp_SASA>
   635.046

> <r_qp_FOSA>
   283.884

> <r_qp_FISA>
   154.770

> <r_qp_PISA>
   196.391

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1131.804

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0532960

> <r_qp_ACxDN^.5/SA>
   0.0100210

> <r_qp_glob>
   0.8270670

> <r_qp_QPpolrz>
    36.522

> <r_qp_QPlogPC16>
    11.653

> <r_qp_QPlogPoct>
    17.984

> <r_qp_QPlogPw>
     9.454

> <r_qp_QPlogPo/w>
     3.491

> <r_qp_QPlogS>
    -4.954

> <r_qp_CIQPlogS>
    -5.780

> <r_qp_QPlogHERG>
    -5.267

> <r_qp_QPPCaco>
   337.452

> <r_qp_QPlogBB>
    -1.367

> <r_qp_QPPMDCK>
   152.899

> <r_qp_QPlogKp>
    -3.008

> <r_qp_IP(eV)>
     8.917

> <r_qp_EA(eV)>
     0.701

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.468

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.637

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.939

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.00402

$$$$
ZTF_UY_138_1
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    1.6630    0.3930   -0.3400 C   0  0  0  0  0  0
    0.6930    1.1640   -0.9830 C   0  0  0  0  0  0
    0.9940    1.9810   -1.6350 H   0  0  0  0  0  0
   -0.6620    0.9020   -0.7880 C   0  0  0  0  0  0
   -1.5060    1.7370   -1.4650 O   0  0  0  0  0  0
   -2.9020    1.5550   -1.2600 C   0  0  0  0  0  0
   -3.4280    2.3120   -1.8480 H   0  0  0  0  0  0
   -3.1700    1.7040   -0.2090 H   0  0  0  0  0  0
   -3.2270    0.5720   -1.6160 H   0  0  0  0  0  0
   -1.0400   -0.1480    0.0500 C   0  0  0  0  0  0
   -2.0880   -0.3740    0.2150 H   0  0  0  0  0  0
   -0.0630   -0.9240    0.6920 C   0  0  0  0  0  0
   -0.4770   -1.9340    1.5170 O   0  0  0  0  0  0
   -1.4460   -1.9770    1.5420 H   0  0  0  0  0  0
    1.2980   -0.6600    0.5020 C   0  0  0  0  0  0
    2.3800   -1.4320    1.1500 C   0  0  0  0  0  0
    2.1710   -2.4460    1.8050 O   0  0  0  0  0  0
    3.7620   -0.9230    0.9630 C   0  0  0  0  0  0
    4.9160   -1.4950    1.6700 C   0  0  0  0  0  0
    3.9420    0.0980    0.1190 C   0  0  0  0  0  0
    4.9070    0.5420   -0.0950 H   0  0  0  0  0  0
    2.9660    0.7450   -0.5900 O   0  0  0  0  0  0
    5.4190   -2.7500    1.2890 C   0  0  0  0  0  0
    4.9290   -3.2930    0.4810 H   0  0  0  0  0  0
    6.5400   -3.3180    1.9260 C   0  0  0  0  0  0
    7.0350   -4.6640    1.4460 C   0  0  0  0  0  0
    6.1970   -5.2380    1.0380 H   0  0  0  0  0  0
    7.3670   -5.2650    2.3020 H   0  0  0  0  0  0
    8.1690   -4.5460    0.4630 C   0  0  0  0  0  0
    9.1170   -4.2370    0.9040 H   0  0  0  0  0  0
    8.1460   -4.7950   -0.8620 C   0  0  0  0  0  0
    9.3970   -4.6500   -1.6890 C   0  0  0  0  0  0
   10.2620   -4.3480   -1.0900 H   0  0  0  0  0  0
    9.2520   -3.8940   -2.4670 H   0  0  0  0  0  0
    9.6440   -5.6020   -2.1710 H   0  0  0  0  0  0
    6.9340   -5.2150   -1.6480 C   0  0  0  0  0  0
    6.0140   -5.2280   -1.0600 H   0  0  0  0  0  0
    7.0830   -6.2190   -2.0590 H   0  0  0  0  0  0
    6.7700   -4.5230   -2.4800 H   0  0  0  0  0  0
    7.1560   -2.5880    2.9530 C   0  0  0  0  0  0
    8.2620   -3.0230    3.6310 O   0  0  0  0  0  0
    8.5250   -3.8980    3.3100 H   0  0  0  0  0  0
    6.6640   -1.3430    3.3490 C   0  0  0  0  0  0
    7.1670   -0.8110    4.1510 H   0  0  0  0  0  0
    5.5490   -0.8040    2.7100 C   0  0  0  0  0  0
    5.0630    0.4180    3.0940 O   0  0  0  0  0  0
    5.5680    0.7350    3.8610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 23  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 40  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
189

> <s_m_entry_name>
CamMedNP_druglike.189

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   368.385

> <r_qp_dipole>
     2.875

> <r_qp_SASA>
   640.424

> <r_qp_FOSA>
   288.838

> <r_qp_FISA>
   158.849

> <r_qp_PISA>
   192.737

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.895

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0072590

> <r_qp_ACxDN^.5/SA>
   0.0099370

> <r_qp_glob>
   0.8235430

> <r_qp_QPpolrz>
    36.771

> <r_qp_QPlogPC16>
    11.722

> <r_qp_QPlogPoct>
    17.443

> <r_qp_QPlogPw>
     9.469

> <r_qp_QPlogPo/w>
     3.501

> <r_qp_QPlogS>
    -5.048

> <r_qp_CIQPlogS>
    -5.780

> <r_qp_QPlogHERG>
    -5.306

> <r_qp_QPPCaco>
   308.699

> <r_qp_QPlogBB>
    -1.420

> <r_qp_QPPMDCK>
   138.867

> <r_qp_QPlogKp>
    -3.096

> <r_qp_IP(eV)>
     8.761

> <r_qp_EA(eV)>
     0.260

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.485

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.003

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.417

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.002647

$$$$
PTA_UDS_256_1
                    3D
 Structure written by MMmdl.
 40 43  0  0  1  0            999 V2000
    1.3450    0.7330   -0.1970 C   0  0  0  0  0  0
    0.1090    1.3670   -0.3220 C   0  0  0  0  0  0
    0.0080    2.7110   -0.5600 O   0  0  0  0  0  0
    0.9250    3.0720   -0.6130 H   0  0  0  0  0  0
   -1.0630    0.6300   -0.2060 C   0  0  0  0  0  0
   -2.0290    1.1160   -0.3030 H   0  0  0  0  0  0
   -0.9840   -0.7400    0.0350 C   0  0  0  0  0  0
   -2.1560   -1.4320    0.1430 O   0  0  0  0  0  0
   -1.9570   -2.3680    0.3100 H   0  0  0  0  0  0
    0.2490   -1.3820    0.1610 C   0  0  0  0  0  0
    0.3100   -2.4500    0.3490 H   0  0  0  0  0  0
    1.4240   -0.6360    0.0440 C   0  0  0  0  0  0
    2.6110   -1.3180    0.1760 O   0  0  0  0  0  0
    3.7830   -0.6080    0.0650 C   0  0  0  0  0  0
    3.8400    0.7610   -0.1750 C   0  0  0  0  0  0
    2.5850    1.4870   -0.3160 C   0  0  0  0  0  0
    2.5710    2.7000   -0.5290 O   0  0  0  0  0  0
    4.9700   -1.3260    0.2060 C   0  0  0  0  0  0
    4.9290   -2.3970    0.3940 H   0  0  0  0  0  0
    6.2130   -0.6750    0.1130 C   0  0  0  0  0  0
    6.2580    0.7030   -0.1490 C   0  0  0  0  0  0
    5.0650    1.4220   -0.2820 C   0  0  0  0  0  0
    5.1170    2.7730   -0.5240 O   0  0  0  0  0  0
    4.1900    3.1050   -0.5880 H   0  0  0  0  0  0
    7.4740   -1.4750    0.2620 C   0  0  0  0  0  0
    7.6460   -2.0460   -0.6580 H   0  0  0  0  0  0
    7.3740   -2.1940    1.0830 H   0  0  0  0  0  0
    8.6540   -0.5590    0.5470 C   0  0  0  0  0  0
    9.5920   -1.1200    0.4630 H   0  0  0  0  0  0
    8.5760   -0.2170    1.5890 H   0  0  0  0  0  0
    8.6470    0.6610   -0.3840 C   0  0  0  0  0  0
    8.8650    0.2880   -1.8590 C   0  0  0  0  0  0
    8.0460   -0.3200   -2.2550 H   0  0  0  0  0  0
    9.8010   -0.2630   -1.9980 H   0  0  0  0  0  0
    8.8990    1.1880   -2.4840 H   0  0  0  0  0  0
    9.7680    1.6190    0.0460 C   0  0  0  0  0  0
    9.6180    1.9570    1.0780 H   0  0  0  0  0  0
    9.7720    2.5220   -0.5740 H   0  0  0  0  0  0
   10.7540    1.1460   -0.0240 H   0  0  0  0  0  0
    7.4260    1.4090   -0.2660 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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 10  1  0  0  0
  8  9  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
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 22  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 25  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 23 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 36  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
190

> <s_m_entry_name>
CamMedNP_druglike.190

> <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>
-2

> <r_qp_mol_MW>
   328.321

> <r_qp_dipole>
     7.154

> <r_qp_SASA>
   550.319

> <r_qp_FOSA>
   215.214

> <r_qp_FISA>
   168.676

> <r_qp_PISA>
   166.429

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   960.328

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0532890

> <r_qp_ACxDN^.5/SA>
   0.0063600

> <r_qp_glob>
   0.8553890

> <r_qp_QPpolrz>
    31.941

> <r_qp_QPlogPC16>
     9.729

> <r_qp_QPlogPoct>
    14.592

> <r_qp_QPlogPw>
     7.573

> <r_qp_QPlogPo/w>
     2.865

> <r_qp_QPlogS>
    -4.559

> <r_qp_CIQPlogS>
    -5.362

> <r_qp_QPlogHERG>
    -4.666

> <r_qp_QPPCaco>
   249.084

> <r_qp_QPlogBB>
    -1.154

> <r_qp_QPPMDCK>
   110.121

> <r_qp_QPlogKp>
    -3.754

> <r_qp_IP(eV)>
     8.759

> <r_qp_EA(eV)>
     1.056

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.433

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.614

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.027

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.001598

$$$$
OTH_UY_001_1
                    3D
 Structure written by MMmdl.
 68 70  0  0  1  0            999 V2000
    1.0620    0.6600   -0.4100 C   0  0  2  0  0  0
    1.0040    0.3210   -1.4580 H   0  0  0  0  0  0
   -0.2360    1.4830   -0.1140 C   0  0  0  0  0  0
   -0.4990    2.3930   -1.3760 C   0  0  0  0  0  0
   -1.5360    3.4830   -1.2450 C   0  0  0  0  0  0
   -2.5650    3.1200   -1.2430 H   0  0  0  0  0  0
   -1.3390    4.8140   -1.1620 C   0  0  0  0  0  0
   -2.5130    5.7550   -1.0670 C   0  0  0  0  0  0
   -3.4730    5.2290   -1.0880 H   0  0  0  0  0  0
   -2.5020    6.4590   -1.9050 H   0  0  0  0  0  0
   -2.4670    6.3250   -0.1330 H   0  0  0  0  0  0
    0.0000    5.4970   -1.1400 C   0  0  0  0  0  0
    0.8440    4.8050   -1.1210 H   0  0  0  0  0  0
    0.0860    6.1260   -0.2470 H   0  0  0  0  0  0
    0.1120    6.1350   -2.0220 H   0  0  0  0  0  0
   -0.8260    1.7510   -2.2070 H   0  0  0  0  0  0
    0.4380    2.8300   -1.7330 H   0  0  0  0  0  0
   -0.1980    2.3550    1.1820 C   0  0  0  0  0  0
    0.1320    1.6450    2.4700 C   0  0  0  0  0  0
   -0.6200    0.9190    2.7820 H   0  0  0  0  0  0
    1.1930    1.8300    3.2800 C   0  0  0  0  0  0
    1.3390    1.0160    4.5400 C   0  0  0  0  0  0
    0.5200    0.3010    4.6730 H   0  0  0  0  0  0
    1.3520    1.6720    5.4170 H   0  0  0  0  0  0
    2.2740    0.4470    4.5160 H   0  0  0  0  0  0
    2.3110    2.8110    3.0540 C   0  0  0  0  0  0
    2.1450    3.4810    2.2090 H   0  0  0  0  0  0
    3.2490    2.2760    2.8770 H   0  0  0  0  0  0
    2.4380    3.4440    3.9380 H   0  0  0  0  0  0
   -1.1920    2.7950    1.3470 H   0  0  0  0  0  0
    0.4590    3.2140    1.0290 H   0  0  0  0  0  0
   -1.4450    0.5200    0.0040 C   0  0  0  0  0  0
   -2.6010    0.9230   -0.1170 O   0  0  0  0  0  0
   -1.2240   -0.9250    0.3320 C   0  0  0  0  0  0
   -2.3340   -1.7420    0.4260 O   0  0  0  0  0  0
   -2.0350   -2.6460    0.6220 H   0  0  0  0  0  0
    0.0060   -1.3890    0.5620 C   0  0  0  0  0  0
    0.1510   -2.4290    0.8470 H   0  0  0  0  0  0
    1.2500   -0.5710    0.4710 C   0  0  1  0  0  0
    1.5760   -0.3350    1.4900 H   0  0  0  0  0  0
    2.2560   -1.4090   -0.1140 O   0  0  0  0  0  0
    3.4680   -0.7740   -0.2010 C   0  0  0  0  0  0
    3.6140    0.6120   -0.2880 C   0  0  0  0  0  0
    2.3760    1.4330   -0.3260 C   0  0  0  0  0  0
    2.4200    2.6570   -0.3460 O   0  0  0  0  0  0
    4.5860   -1.6020   -0.2060 C   0  0  0  0  0  0
    4.4640   -2.6810   -0.1410 H   0  0  0  0  0  0
    5.8640   -1.0530   -0.2710 C   0  0  0  0  0  0
    6.8850   -1.9600   -0.2320 O   0  0  0  0  0  0
    7.7280   -1.5240   -0.0340 H   0  0  0  0  0  0
    6.0560    0.3330   -0.3690 C   0  0  0  0  0  0
    7.4370    0.9440   -0.5160 C   0  0  0  0  0  0
    7.9860    1.4170    0.8030 C   0  0  0  0  0  0
    8.0040    0.6540    1.5820 H   0  0  0  0  0  0
    8.4510    2.6420    1.1200 C   0  0  0  0  0  0
    8.9550    2.9290    2.5120 C   0  0  0  0  0  0
    8.8760    2.0590    3.1730 H   0  0  0  0  0  0
    8.3750    3.7410    2.9640 H   0  0  0  0  0  0
   10.0080    3.2280    2.4810 H   0  0  0  0  0  0
    8.5430    3.8170    0.1850 C   0  0  0  0  0  0
    8.2310    3.5910   -0.8360 H   0  0  0  0  0  0
    9.5770    4.1760    0.1330 H   0  0  0  0  0  0
    7.9130    4.6350    0.5490 H   0  0  0  0  0  0
    7.3860    1.7390   -1.2650 H   0  0  0  0  0  0
    8.1350    0.2180   -0.9480 H   0  0  0  0  0  0
    4.9060    1.1570   -0.3510 C   0  0  0  0  0  0
    5.0550    2.5170   -0.4160 O   0  0  0  0  0  0
    5.8270    2.7730    0.1150 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 39  1  0  0  0
  1 44  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 16  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 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  1  0  0  0
 12 15  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 37  2  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 42 46  1  0  0  0
 43 44  1  0  0  0
 43 66  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 66  2  0  0  0
 52 53  1  0  0  0
 52 64  1  0  0  0
 52 65  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
 55 60  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
 66 67  1  0  0  0
 67 68  1  0  0  0
M  END
> <s_m_entry_id>
191

> <s_m_entry_name>
CamMedNP_druglike.191

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   466.573

> <r_qp_dipole>
     8.861

> <r_qp_SASA>
   760.375

> <r_qp_FOSA>
   509.130

> <r_qp_FISA>
   135.900

> <r_qp_PISA>
   115.345

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1454.107

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0539930

> <r_qp_ACxDN^.5/SA>
   0.0111590

> <r_qp_glob>
   0.8163340

> <r_qp_QPpolrz>
    47.362

> <r_qp_QPlogPC16>
    13.917

> <r_qp_QPlogPoct>
    22.380

> <r_qp_QPlogPw>
    10.112

> <r_qp_QPlogPo/w>
     4.949

> <r_qp_QPlogS>
    -6.332

> <r_qp_CIQPlogS>
    -6.877

> <r_qp_QPlogHERG>
    -5.054

> <r_qp_QPPCaco>
   509.514

> <r_qp_QPlogBB>
    -1.338

> <r_qp_QPPMDCK>
   238.683

> <r_qp_QPlogKp>
    -2.754

> <r_qp_IP(eV)>
     9.271

> <r_qp_EA(eV)>
     0.489

> <i_qp_#metab>
14

> <r_qp_QPlogKhsa>
     0.967

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   107.143

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.000383

$$$$
SE_UB_17_67R
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
   -2.4660   -1.4200   -1.6000 C   0  0  0  0  0  0
   -1.4610   -0.4880   -1.3690 C   0  0  0  0  0  0
   -1.4960    0.3730   -0.2680 C   0  0  0  0  0  0
   -2.5940    0.3030    0.6050 C   0  0  0  0  0  0
   -3.6040   -0.6340    0.3730 C   0  0  0  0  0  0
   -3.5430   -1.4960   -0.7160 C   0  0  0  0  0  0
   -0.4030    1.4320   -0.0760 C   0  0  2  0  0  0
   -1.8020    2.4660    1.6340 C   0  0  0  0  0  0
   -2.7010    1.2360    1.7960 C   0  0  0  0  0  0
    1.0070    0.8960   -0.2780 C   0  0  0  0  0  0
    1.9640    1.6260   -1.0080 C   0  0  0  0  0  0
    1.4100   -0.2970    0.3130 C   0  0  0  0  0  0
    3.2790    1.1600   -1.1390 C   0  0  0  0  0  0
    2.7220   -0.7440    0.1880 C   0  0  0  0  0  0
    3.6670   -0.0260   -0.5390 C   0  0  0  0  0  0
   -0.4400    2.1170    1.2280 N   0  0  0  0  0  0
   -4.5700   -2.3890   -0.8760 O   0  0  0  0  0  0
   -2.4110   -2.0840   -2.4580 H   0  0  0  0  0  0
   -0.6280   -0.4370   -2.0620 H   0  0  0  0  0  0
   -4.4570   -0.6990    1.0410 H   0  0  0  0  0  0
   -0.5670    2.2080   -0.8310 H   0  0  0  0  0  0
   -1.7520    3.0350    2.5670 H   0  0  0  0  0  0
   -2.2150    3.1380    0.8730 H   0  0  0  0  0  0
   -2.4110    0.6960    2.7070 H   0  0  0  0  0  0
   -3.7450    1.5360    1.9370 H   0  0  0  0  0  0
    0.7010   -0.8980    0.8680 H   0  0  0  0  0  0
   -0.0110    1.5270    1.9360 H   0  0  0  0  0  0
   -4.4130   -2.9270   -1.6590 H   0  0  0  0  0  0
    3.9980    1.7370   -1.7120 H   0  0  0  0  0  0
    1.5640    2.7880   -1.5900 O   0  0  0  0  0  0
    4.6780   -0.3990   -0.6270 H   0  0  0  0  0  0
    2.3030    3.2000   -2.0510 H   0  0  0  0  0  0
    3.1180   -2.0050    0.8300 N   0  3  0  0  0  0
    4.2760   -2.3830    0.6820 O   0  0  0  0  0  0
    2.2700   -2.6080    1.4800 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 16  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 30  1  0  0  0
 12 14  2  0  0  0
 12 26  1  0  0  0
 13 15  2  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 31  1  0  0  0
 16 27  1  0  0  0
 17 28  1  0  0  0
 30 32  1  0  0  0
 33 34  2  0  0  0
 33 35  2  0  0  0
M  CHG  1  33   1
M  END
> <s_m_entry_id>
192

> <s_m_entry_name>
CamMedNP_druglike.192

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   286.287

> <r_qp_dipole>
     6.156

> <r_qp_SASA>
   517.177

> <r_qp_FOSA>
   105.510

> <r_qp_FISA>
   210.746

> <r_qp_PISA>
   200.921

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   878.671

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0431340

> <r_qp_ACxDN^.5/SA>
   0.0133960

> <r_qp_glob>
   0.8578470

> <r_qp_QPpolrz>
    29.003

> <r_qp_QPlogPC16>
     9.930

> <r_qp_QPlogPoct>
    16.855

> <r_qp_QPlogPw>
    11.436

> <r_qp_QPlogPo/w>
     1.024

> <r_qp_QPlogS>
    -2.350

> <r_qp_CIQPlogS>
    -2.989

> <r_qp_QPlogHERG>
    -5.517

> <r_qp_QPPCaco>
    24.791

> <r_qp_QPlogBB>
    -1.128

> <r_qp_QPPMDCK>
    10.061

> <r_qp_QPlogKp>
    -6.470

> <r_qp_IP(eV)>
     9.232

> <r_qp_EA(eV)>
     1.074

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.002

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    57.895

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.292

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.000433

$$$$
AN_UY_150_1
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.6940    0.8760    0.8620 C   0  0  0  0  0  0
    0.6630    1.4480    1.6200 C   0  0  0  0  0  0
    0.3760    2.7820    1.5330 O   0  0  0  0  0  0
   -0.3310    3.0140    2.1570 H   0  0  0  0  0  0
   -0.1100    0.6560    2.4740 C   0  0  0  0  0  0
   -0.9140    1.0810    3.0680 H   0  0  0  0  0  0
    0.1460   -0.7070    2.5680 C   0  0  0  0  0  0
   -0.6310   -1.4420    3.4130 O   0  0  0  0  0  0
   -0.3400   -2.3690    3.3850 H   0  0  0  0  0  0
    1.1580   -1.2910    1.8170 C   0  0  0  0  0  0
    1.3630   -2.3560    1.8810 H   0  0  0  0  0  0
    1.9260   -0.4960    0.9610 C   0  0  0  0  0  0
    2.8990   -1.1610    0.2610 O   0  0  0  0  0  0
    3.5940   -0.4830   -0.7090 C   0  0  0  0  0  0
    3.4680    0.8870   -0.9380 C   0  0  0  0  0  0
    2.5690    1.6440   -0.0420 C   0  0  0  0  0  0
    2.5720    2.8680   -0.0350 O   0  0  0  0  0  0
    4.4830   -1.2400   -1.4820 C   0  0  0  0  0  0
    4.6020   -2.5810   -1.2360 O   0  0  0  0  0  0
    5.2700   -2.9610   -1.8310 H   0  0  0  0  0  0
    5.2470   -0.6440   -2.4810 C   0  0  0  0  0  0
    5.9520   -1.2330   -3.0620 H   0  0  0  0  0  0
    5.1210    0.7290   -2.7400 C   0  0  0  0  0  0
    6.0040    1.3540   -3.8020 C   0  0  0  0  0  0
    7.3640    1.7140   -3.2700 C   0  0  0  0  0  0
    7.3480    2.5450   -2.5630 H   0  0  0  0  0  0
    8.5550    1.1630   -3.5750 C   0  0  0  0  0  0
    8.7680    0.0150   -4.5220 C   0  0  0  0  0  0
    7.8400   -0.4050   -4.9160 H   0  0  0  0  0  0
    9.2960   -0.7980   -4.0140 H   0  0  0  0  0  0
    9.3740    0.3380   -5.3750 H   0  0  0  0  0  0
    9.8220    1.6860   -2.9480 C   0  0  0  0  0  0
   10.5110    2.0370   -3.7230 H   0  0  0  0  0  0
   10.3160    0.8950   -2.3740 H   0  0  0  0  0  0
    9.6350    2.5230   -2.2670 H   0  0  0  0  0  0
    5.5420    2.2620   -4.2050 H   0  0  0  0  0  0
    6.0560    0.6770   -4.6610 H   0  0  0  0  0  0
    4.2080    1.4860   -1.9750 C   0  0  0  0  0  0
    4.1250    2.8310   -2.2390 O   0  0  0  0  0  0
    2.9990    3.1140   -3.0730 C   0  0  0  0  0  0
    2.9540    4.1980   -3.2150 H   0  0  0  0  0  0
    2.0560    2.7920   -2.6210 H   0  0  0  0  0  0
    3.1160    2.6490   -4.0580 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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 10  1  0  0  0
  8  9  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
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 21  2  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 38  2  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
193

> <s_m_entry_name>
CamMedNP_druglike.193

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   342.348

> <r_qp_dipole>
     5.026

> <r_qp_SASA>
   594.526

> <r_qp_FOSA>
   262.324

> <r_qp_FISA>
   175.896

> <r_qp_PISA>
   156.306

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1046.321

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0241440

> <r_qp_ACxDN^.5/SA>
   0.0107040

> <r_qp_glob>
   0.8383730

> <r_qp_QPpolrz>
    33.360

> <r_qp_QPlogPC16>
    10.717

> <r_qp_QPlogPoct>
    16.568

> <r_qp_QPlogPw>
     9.448

> <r_qp_QPlogPo/w>
     2.770

> <r_qp_QPlogS>
    -4.417

> <r_qp_CIQPlogS>
    -5.139

> <r_qp_QPlogHERG>
    -4.893

> <r_qp_QPPCaco>
   212.754

> <r_qp_QPlogBB>
    -1.467

> <r_qp_QPPMDCK>
    92.868

> <r_qp_QPlogKp>
    -3.635

> <r_qp_IP(eV)>
     8.874

> <r_qp_EA(eV)>
     0.620

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.292

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    84.832

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.601

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.003038

$$$$
JDW_UD_028
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.6940    0.5140    0.3590 C   0  0  0  0  0  0
    0.4640    0.9280    0.8930 C   0  0  0  0  0  0
    0.3690    2.0680    1.6410 O   0  0  0  0  0  0
   -0.5350    2.1830    1.9760 H   0  0  0  0  0  0
   -0.7000    0.1880    0.6560 C   0  0  0  0  0  0
   -1.6510    0.5100    1.0680 H   0  0  0  0  0  0
   -0.6290   -0.9640   -0.1210 C   0  0  0  0  0  0
   -1.7350   -1.7190   -0.3800 O   0  0  0  0  0  0
   -2.5040   -1.3250    0.0640 H   0  0  0  0  0  0
    0.5810   -1.3800   -0.6630 C   0  0  0  0  0  0
    0.6220   -2.2800   -1.2700 H   0  0  0  0  0  0
    1.7410   -0.6370   -0.4260 C   0  0  0  0  0  0
    2.8830   -1.1270   -1.0030 O   0  0  0  0  0  0
    4.0300   -0.3770   -0.9360 C   0  0  0  0  0  0
    4.1420    0.8030   -0.2000 C   0  0  0  0  0  0
    2.9640    1.2260    0.5870 C   0  0  0  0  0  0
    5.1360   -0.8620   -1.6430 C   0  0  0  0  0  0
    5.0190   -2.0290   -2.3510 O   0  0  0  0  0  0
    5.8740   -2.2460   -2.7610 H   0  0  0  0  0  0
    6.3510   -0.1820   -1.6260 C   0  0  0  0  0  0
    7.2120   -0.5760   -2.1600 H   0  0  0  0  0  0
    7.8280    1.7050   -0.8720 C   0  0  0  0  0  0
    6.4780    1.0170   -0.9080 C   0  0  0  0  0  0
    5.3560    1.5160   -0.2130 C   0  0  0  0  0  0
    5.5180    2.6810    0.4960 O   0  0  0  0  0  0
    5.0220    3.7980   -0.2470 C   0  0  0  0  0  0
    5.1340    4.6890    0.3780 H   0  0  0  0  0  0
    3.9620    3.6910   -0.4990 H   0  0  0  0  0  0
    5.6070    3.9490   -1.1610 H   0  0  0  0  0  0
    8.7330    1.1230    0.1790 C   0  0  0  0  0  0
    9.8660    0.4120    0.0080 C   0  0  0  0  0  0
   10.6530   -0.0660    1.2010 C   0  0  0  0  0  0
   10.2000    0.2390    2.1500 H   0  0  0  0  0  0
   11.6690    0.3420    1.1720 H   0  0  0  0  0  0
   10.7170   -1.1590    1.2000 H   0  0  0  0  0  0
   10.4570    0.0190   -1.3170 C   0  0  0  0  0  0
    9.8440    0.3070   -2.1730 H   0  0  0  0  0  0
   10.5810   -1.0680   -1.3640 H   0  0  0  0  0  0
   11.4410    0.4840   -1.4420 H   0  0  0  0  0  0
    8.4120    1.3400    1.1980 H   0  0  0  0  0  0
    7.7130    2.7760   -0.6700 H   0  0  0  0  0  0
    3.0520    2.1200    1.4180 O   0  0  0  0  0  0
    8.2690    1.6670   -1.8730 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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 10  1  0  0  0
  8  9  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
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 42  2  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 23  1  0  0  0
 22 23  1  0  0  0
 22 30  1  0  0  0
 22 41  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 30 31  2  0  0  0
 30 40  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
194

> <s_m_entry_name>
CamMedNP_druglike.194

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   342.348

> <r_qp_dipole>
     2.924

> <r_qp_SASA>
   593.922

> <r_qp_FOSA>
   261.698

> <r_qp_FISA>
   175.818

> <r_qp_PISA>
   156.406

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1045.706

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0081770

> <r_qp_ACxDN^.5/SA>
   0.0107150

> <r_qp_glob>
   0.8388970

> <r_qp_QPpolrz>
    33.336

> <r_qp_QPlogPC16>
    10.712

> <r_qp_QPlogPoct>
    16.342

> <r_qp_QPlogPw>
     9.446

> <r_qp_QPlogPo/w>
     2.768

> <r_qp_QPlogS>
    -4.407

> <r_qp_CIQPlogS>
    -5.139

> <r_qp_QPlogHERG>
    -4.885

> <r_qp_QPPCaco>
   213.117

> <r_qp_QPlogBB>
    -1.464

> <r_qp_QPPMDCK>
    93.039

> <r_qp_QPlogKp>
    -3.633

> <r_qp_IP(eV)>
     8.856

> <r_qp_EA(eV)>
     0.603

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.290

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    84.828

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.583

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.003124

$$$$
JDW_UD_034
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.6940    0.5140    0.3590 C   0  0  0  0  0  0
    0.4640    0.9280    0.8930 C   0  0  0  0  0  0
    0.3690    2.0680    1.6410 O   0  0  0  0  0  0
   -0.5350    2.1830    1.9760 H   0  0  0  0  0  0
   -0.7000    0.1880    0.6560 C   0  0  0  0  0  0
   -1.6510    0.5100    1.0680 H   0  0  0  0  0  0
   -0.6290   -0.9640   -0.1210 C   0  0  0  0  0  0
   -1.7350   -1.7190   -0.3800 O   0  0  0  0  0  0
   -2.5040   -1.3250    0.0640 H   0  0  0  0  0  0
    0.5810   -1.3800   -0.6630 C   0  0  0  0  0  0
    0.6220   -2.2800   -1.2700 H   0  0  0  0  0  0
    1.7410   -0.6370   -0.4260 C   0  0  0  0  0  0
    2.8830   -1.1270   -1.0030 O   0  0  0  0  0  0
    4.0300   -0.3770   -0.9360 C   0  0  0  0  0  0
    4.1420    0.8030   -0.2000 C   0  0  0  0  0  0
    2.9640    1.2260    0.5870 C   0  0  0  0  0  0
    5.1360   -0.8620   -1.6430 C   0  0  0  0  0  0
    5.0190   -2.0290   -2.3510 O   0  0  0  0  0  0
    5.8740   -2.2460   -2.7610 H   0  0  0  0  0  0
    6.3510   -0.1820   -1.6260 C   0  0  0  0  0  0
    7.2120   -0.5760   -2.1600 H   0  0  0  0  0  0
    7.8280    1.7050   -0.8720 C   0  0  0  0  0  0
    6.4780    1.0170   -0.9080 C   0  0  0  0  0  0
    5.3560    1.5160   -0.2130 C   0  0  0  0  0  0
    5.5180    2.6810    0.4960 O   0  0  0  0  0  0
    5.0220    3.7980   -0.2470 C   0  0  0  0  0  0
    5.1340    4.6890    0.3780 H   0  0  0  0  0  0
    3.9620    3.6910   -0.4990 H   0  0  0  0  0  0
    5.6070    3.9490   -1.1610 H   0  0  0  0  0  0
    8.7330    1.1230    0.1790 C   0  0  0  0  0  0
    9.8660    0.4120    0.0080 C   0  0  0  0  0  0
   10.6530   -0.0660    1.2010 C   0  0  0  0  0  0
   10.2000    0.2390    2.1500 H   0  0  0  0  0  0
   11.6690    0.3420    1.1720 H   0  0  0  0  0  0
   10.7170   -1.1590    1.2000 H   0  0  0  0  0  0
   10.4570    0.0190   -1.3170 C   0  0  0  0  0  0
    9.8440    0.3070   -2.1730 H   0  0  0  0  0  0
   10.5810   -1.0680   -1.3640 H   0  0  0  0  0  0
   11.4410    0.4840   -1.4420 H   0  0  0  0  0  0
    8.4120    1.3400    1.1980 H   0  0  0  0  0  0
    7.7130    2.7760   -0.6700 H   0  0  0  0  0  0
    3.0520    2.1200    1.4180 O   0  0  0  0  0  0
    8.2690    1.6670   -1.8730 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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 10  1  0  0  0
  8  9  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
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 42  2  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 23  1  0  0  0
 22 23  1  0  0  0
 22 30  1  0  0  0
 22 41  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 30 31  2  0  0  0
 30 40  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
195

> <s_m_entry_name>
CamMedNP_druglike.195

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   342.348

> <r_qp_dipole>
     2.924

> <r_qp_SASA>
   593.922

> <r_qp_FOSA>
   261.698

> <r_qp_FISA>
   175.818

> <r_qp_PISA>
   156.406

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1045.706

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0081770

> <r_qp_ACxDN^.5/SA>
   0.0107150

> <r_qp_glob>
   0.8388970

> <r_qp_QPpolrz>
    33.336

> <r_qp_QPlogPC16>
    10.712

> <r_qp_QPlogPoct>
    16.342

> <r_qp_QPlogPw>
     9.446

> <r_qp_QPlogPo/w>
     2.768

> <r_qp_QPlogS>
    -4.407

> <r_qp_CIQPlogS>
    -5.139

> <r_qp_QPlogHERG>
    -4.885

> <r_qp_QPPCaco>
   213.117

> <r_qp_QPlogBB>
    -1.464

> <r_qp_QPPMDCK>
    93.039

> <r_qp_QPlogKp>
    -3.633

> <r_qp_IP(eV)>
     8.856

> <r_qp_EA(eV)>
     0.603

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.290

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    84.828

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.583

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.003124

$$$$
DPG_UY_007
                    3D
 Structure written by MMmdl.
 44 48  0  0  1  0            999 V2000
    1.0520   -0.0430    0.7720 C   0  0  0  0  0  0
    1.9250    0.3260    1.3050 H   0  0  0  0  0  0
   -0.1870    0.5950    0.8980 C   0  0  0  0  0  0
   -0.4250    1.7030    1.6690 O   0  0  0  0  0  0
    0.6780    2.2620    2.3710 C   0  0  0  0  0  0
    0.3170    3.1380    2.9170 H   0  0  0  0  0  0
    1.4570    2.6000    1.6790 H   0  0  0  0  0  0
    1.0780    1.5550    3.1050 H   0  0  0  0  0  0
   -1.2840    0.0800    0.1940 C   0  0  0  0  0  0
   -2.5040    0.6930    0.3150 O   0  0  0  0  0  0
   -3.1670    0.1900   -0.1850 H   0  0  0  0  0  0
   -1.1520   -1.0400   -0.6260 C   0  0  0  0  0  0
   -1.9980   -1.4390   -1.1770 H   0  0  0  0  0  0
    0.0910   -1.6640   -0.7470 C   0  0  0  0  0  0
    0.1840   -2.5350   -1.3930 H   0  0  0  0  0  0
    1.2030   -1.1800   -0.0450 C   0  0  0  0  0  0
    2.5700   -1.8290   -0.1780 C   0  0  1  0  0  0
    3.0810   -1.7520    0.7910 H   0  0  0  0  0  0
    2.4320   -3.2530   -0.4090 O   0  0  0  0  0  0
    3.3920   -1.2180   -1.3360 C   0  0  2  0  0  0
    2.7280   -0.8360   -2.1190 H   0  0  0  0  0  0
    3.4640   -3.5610   -1.2590 C   0  0  0  0  0  0
    4.0950   -2.4520   -1.8290 C   0  0  0  0  0  0
    3.8140   -4.8640   -1.5370 C   0  0  0  0  0  0
    3.2880   -5.6890   -1.0690 H   0  0  0  0  0  0
    4.8570   -5.0990   -2.4280 C   0  0  0  0  0  0
    5.1620   -6.1130   -2.6670 H   0  0  0  0  0  0
    5.4910   -3.9900   -3.0190 C   0  0  0  0  0  0
    5.1380   -2.6550   -2.7560 C   0  0  0  0  0  0
    5.9930   -1.8300   -3.5720 C   0  0  0  0  0  0
    6.0910   -0.3410   -3.7280 C   0  0  0  0  0  0
    6.1930   -0.1310   -4.8020 H   0  0  0  0  0  0
    7.0240   -0.0060   -3.2570 H   0  0  0  0  0  0
    4.9320    0.4980   -3.2150 C   0  0  0  0  0  0
    3.9690    0.1080   -3.5550 H   0  0  0  0  0  0
    5.0260    1.5170   -3.6080 H   0  0  0  0  0  0
    4.9650    0.6340   -1.7700 N   0  0  0  0  0  0
    5.5440    1.3660   -1.3730 H   0  0  0  0  0  0
    4.3170   -0.1280   -0.8400 C   0  0  0  0  0  0
    4.4830    0.1250    0.3530 O   0  0  0  0  0  0
    6.5180   -3.9750   -3.9290 N   0  0  0  0  0  0
    6.9750   -4.7990   -4.2930 H   0  0  0  0  0  0
    6.8260   -2.6920   -4.2660 C   0  0  0  0  0  0
    7.6160   -2.4870   -4.9770 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 16  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  1  0  0  0
  9 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  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
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 39  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  2  0  0  0
 28 41  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 43  2  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
 34 36  1  0  0  0
 34 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
196

> <s_m_entry_name>
CamMedNP_druglike.196

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   350.373

> <r_qp_dipole>
     8.570

> <r_qp_SASA>
   566.649

> <r_qp_FOSA>
   192.269

> <r_qp_FISA>
   130.992

> <r_qp_PISA>
   243.387

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1020.894

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0719360

> <r_qp_ACxDN^.5/SA>
   0.0145190

> <r_qp_glob>
   0.8653100

> <r_qp_QPpolrz>
    35.742

> <r_qp_QPlogPC16>
    11.074

> <r_qp_QPlogPoct>
    19.782

> <r_qp_QPlogPw>
    14.092

> <r_qp_QPlogPo/w>
     2.139

> <r_qp_QPlogS>
    -3.570

> <r_qp_CIQPlogS>
    -4.447

> <r_qp_QPlogHERG>
    -3.498

> <r_qp_QPPCaco>
   360.374

> <r_qp_QPlogBB>
    -0.723

> <r_qp_QPPMDCK>
   267.997

> <r_qp_QPlogKp>
    -2.884

> <r_qp_IP(eV)>
     8.234

> <r_qp_EA(eV)>
     0.278

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.020

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.233

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    24.742

> <r_qp_PSA>
    88.268

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.123065

$$$$
ZTF_UY_139_1
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    1.4890    0.7780    0.1990 C   0  0  0  0  0  0
    0.4890    1.6340   -0.2700 C   0  0  0  0  0  0
    0.7030    2.6920   -0.4080 H   0  0  0  0  0  0
   -0.7840    1.1440   -0.5650 C   0  0  0  0  0  0
   -1.6680    2.0860   -1.0150 O   0  0  0  0  0  0
   -2.9840    1.6470   -1.3250 C   0  0  0  0  0  0
   -3.5560    2.5160   -1.6630 H   0  0  0  0  0  0
   -3.4850    1.2430   -0.4390 H   0  0  0  0  0  0
   -2.9740    0.9170   -2.1410 H   0  0  0  0  0  0
   -1.0470   -0.2140   -0.3860 C   0  0  0  0  0  0
   -2.0270   -0.6210   -0.6100 H   0  0  0  0  0  0
   -0.0410   -1.0710    0.0850 C   0  0  0  0  0  0
   -0.3370   -2.3960    0.2460 O   0  0  0  0  0  0
   -1.2660   -2.5660    0.0220 H   0  0  0  0  0  0
    1.2360   -0.5810    0.3830 C   0  0  0  0  0  0
    2.3350   -1.4300    0.8860 C   0  0  0  0  0  0
    2.2040   -2.6340    1.0740 O   0  0  0  0  0  0
    3.6360   -0.7590    1.1640 C   0  0  0  0  0  0
    4.8190   -1.4900    1.6600 C   0  0  0  0  0  0
    3.7100    0.5560    0.9220 C   0  0  0  0  0  0
    4.6040    1.1510    1.0650 H   0  0  0  0  0  0
    2.7030    1.3600    0.4570 O   0  0  0  0  0  0
    5.2630   -2.6550    1.0120 C   0  0  0  0  0  0
    4.7120   -3.0220    0.1470 H   0  0  0  0  0  0
    6.3900   -3.3690    1.4650 C   0  0  0  0  0  0
    6.7750   -4.6580    0.7620 C   0  0  0  0  0  0
    6.0390   -4.8670   -0.0260 H   0  0  0  0  0  0
    6.6910   -5.4670    1.5000 H   0  0  0  0  0  0
    8.1880   -4.6300    0.1440 C   0  0  1  0  0  0
    8.3260   -3.6700   -0.3690 H   0  0  0  0  0  0
    9.1360   -4.6740    1.2300 O   0  0  0  0  0  0
    9.9480   -5.0970    0.8890 H   0  0  0  0  0  0
    8.5200   -5.7500   -0.8280 C   0  0  0  0  0  0
    9.6310   -5.4520   -1.8030 C   0  0  0  0  0  0
    9.3710   -4.5850   -2.4190 H   0  0  0  0  0  0
    9.8250   -6.2920   -2.4790 H   0  0  0  0  0  0
   10.5630   -5.2340   -1.2720 H   0  0  0  0  0  0
    7.8860   -6.9350   -0.8690 C   0  0  0  0  0  0
    8.1600   -7.6990   -1.5910 H   0  0  0  0  0  0
    7.0840   -7.1910   -0.1840 H   0  0  0  0  0  0
    7.0700   -2.8810    2.5880 C   0  0  0  0  0  0
    8.1840   -3.4880    3.1020 O   0  0  0  0  0  0
    8.6010   -4.0380    2.3880 H   0  0  0  0  0  0
    6.6330   -1.7380    3.2540 C   0  0  0  0  0  0
    7.1680   -1.3860    4.1320 H   0  0  0  0  0  0
    5.5140   -1.0440    2.7930 C   0  0  0  0  0  0
    5.1870   -0.1600    3.3360 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 23  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 41  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 33  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 38  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
197

> <s_m_entry_name>
CamMedNP_druglike.197

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   368.385

> <r_qp_dipole>
     6.209

> <r_qp_SASA>
   641.915

> <r_qp_FOSA>
   251.993

> <r_qp_FISA>
   133.492

> <r_qp_PISA>
   256.431

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1133.242

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0340150

> <r_qp_ACxDN^.5/SA>
   0.0120070

> <r_qp_glob>
   0.8189090

> <r_qp_QPpolrz>
    36.510

> <r_qp_QPlogPC16>
    11.937

> <r_qp_QPlogPoct>
    18.156

> <r_qp_QPlogPw>
    10.449

> <r_qp_QPlogPo/w>
     3.330

> <r_qp_QPlogS>
    -4.622

> <r_qp_CIQPlogS>
    -5.429

> <r_qp_QPlogHERG>
    -5.685

> <r_qp_QPPCaco>
   537.030

> <r_qp_QPlogBB>
    -1.246

> <r_qp_QPPMDCK>
   252.645

> <r_qp_QPlogKp>
    -2.308

> <r_qp_IP(eV)>
     8.483

> <r_qp_EA(eV)>
     0.317

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.261

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.306

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.403

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.043198

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
    2.7510   -0.6580    2.7760 C   0  0  0  0  0  0
    2.8170   -1.5860    3.9140 C   0  0  0  0  0  0
    2.2350   -1.0440    1.6020 C   0  0  0  0  0  0
    1.8410   -2.0360    1.4140 H   0  0  0  0  0  0
    2.1030   -0.2780    0.4670 O   0  0  0  0  0  0
    2.5080    1.0310    0.5310 C   0  0  0  0  0  0
    3.0850    1.5800    1.6830 C   0  0  0  0  0  0
    3.2490    0.7310    2.8660 C   0  0  0  0  0  0
    3.7780    1.2120    3.8660 O   0  0  0  0  0  0
    2.3210    1.8150   -0.6070 C   0  0  0  0  0  0
    1.8700    1.4090   -1.5060 H   0  0  0  0  0  0
    2.7320    3.1330   -0.5510 C   0  0  0  0  0  0
    2.6000    4.0260   -1.5820 O   0  0  0  0  0  0
    3.4520    5.1430   -1.1870 C   0  0  2  0  0  0
    4.4490    4.9270   -1.6030 H   0  0  0  0  0  0
    3.3040    3.6860    0.5850 C   0  0  0  0  0  0
    3.4850    2.9200    1.7170 C   0  0  0  0  0  0
    4.0350    3.4920    2.8280 O   0  0  0  0  0  0
    4.0850    2.7880    3.5220 H   0  0  0  0  0  0
    3.5480    5.1280    0.3520 C   0  0  0  0  0  0
    4.5280    5.4680    0.7000 H   0  0  0  0  0  0
    2.7530    5.7010    0.8390 H   0  0  0  0  0  0
    2.9540    6.4120   -1.8570 C   0  0  0  0  0  0
    2.7480    6.3100   -3.3470 C   0  0  0  0  0  0
    1.9380    5.6100   -3.5770 H   0  0  0  0  0  0
    3.6630    5.9580   -3.8340 H   0  0  0  0  0  0
    2.4860    7.2740   -3.7960 H   0  0  0  0  0  0
    2.7340    7.5800   -1.2280 C   0  0  0  0  0  0
    2.3880    8.4550   -1.7710 H   0  0  0  0  0  0
    2.8920    7.7150   -0.1640 H   0  0  0  0  0  0
    4.0650   -1.9110    4.4680 C   0  0  0  0  0  0
    4.9780   -1.4790    4.0620 H   0  0  0  0  0  0
    4.1580   -2.7910    5.5510 C   0  0  0  0  0  0
    5.1360   -3.0250    5.9590 H   0  0  0  0  0  0
    2.9980   -3.3450    6.0830 C   0  0  0  0  0  0
    3.0440   -4.2090    7.1400 O   0  0  0  0  0  0
    3.9680   -4.3020    7.4240 H   0  0  0  0  0  0
    1.7480   -3.0340    5.5570 C   0  0  0  0  0  0
    0.8630   -3.4800    5.9990 H   0  0  0  0  0  0
    1.6630   -2.1540    4.4780 C   0  0  0  0  0  0
    0.4360   -1.8260    3.9630 O   0  0  0  0  0  0
   -0.2560   -2.2590    4.4900 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
  2 31  2  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 14 23  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 28  2  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
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
198

> <s_m_entry_name>
CamMedNP_druglike.198

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   352.343

> <r_qp_dipole>
     2.993

> <r_qp_SASA>
   602.684

> <r_qp_FOSA>
   177.792

> <r_qp_FISA>
   162.517

> <r_qp_PISA>
   262.374

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1045.997

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0085620

> <r_qp_ACxDN^.5/SA>
   0.0105590

> <r_qp_glob>
   0.8268540

> <r_qp_QPpolrz>
    35.002

> <r_qp_QPlogPC16>
    11.346

> <r_qp_QPlogPoct>
    17.027

> <r_qp_QPlogPw>
    10.318

> <r_qp_QPlogPo/w>
     2.979

> <r_qp_QPlogS>
    -4.720

> <r_qp_CIQPlogS>
    -5.509

> <r_qp_QPlogHERG>
    -5.585

> <r_qp_QPPCaco>
   284.936

> <r_qp_QPlogBB>
    -1.323

> <r_qp_QPPMDCK>
   127.349

> <r_qp_QPlogKp>
    -3.110

> <r_qp_IP(eV)>
     8.963

> <r_qp_EA(eV)>
     0.591

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.327

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.322

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.921

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.005205

$$$$
PTA_UDS_169_1
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
    1.0490    0.5540    0.0190 C   0  0  0  0  0  0
    1.9220    1.1870   -0.0940 H   0  0  0  0  0  0
   -0.0810    1.2870   -0.2380 O   0  0  0  0  0  0
   -1.2900    0.6420   -0.1580 C   0  0  0  0  0  0
   -1.4030   -0.7100    0.1730 C   0  0  0  0  0  0
   -0.1820   -1.4760    0.4590 C   0  0  0  0  0  0
   -0.2190   -2.6620    0.7640 O   0  0  0  0  0  0
    1.1080   -0.7400    0.3620 C   0  0  0  0  0  0
    2.4100   -1.3960    0.5900 C   0  0  0  0  0  0
    2.7320   -2.5500   -0.1440 C   0  0  0  0  0  0
    2.0250   -2.9590   -0.8640 H   0  0  0  0  0  0
    3.9570   -3.2000    0.0370 C   0  0  0  0  0  0
    4.1740   -4.0910   -0.5460 H   0  0  0  0  0  0
    4.8680   -2.6960    0.9580 C   0  0  0  0  0  0
    6.0750   -3.2980    1.1660 O   0  0  0  0  0  0
    6.1290   -4.0910    0.6070 H   0  0  0  0  0  0
    4.5760   -1.5580    1.7010 C   0  0  0  0  0  0
    5.3080   -1.1930    2.4140 H   0  0  0  0  0  0
    3.3510   -0.9130    1.5160 C   0  0  0  0  0  0
    3.0630    0.2040    2.2570 O   0  0  0  0  0  0
    3.8040    0.3840    2.8600 H   0  0  0  0  0  0
   -2.4260    1.4220   -0.4380 C   0  0  0  0  0  0
   -2.2990    2.4700   -0.6960 H   0  0  0  0  0  0
   -3.6910    0.8420   -0.3940 C   0  0  0  0  0  0
   -4.8170    1.5490   -0.6770 O   0  0  0  0  0  0
   -4.5710    2.4640   -0.8920 H   0  0  0  0  0  0
   -3.8020   -0.4930   -0.0600 C   0  0  0  0  0  0
   -2.6740   -1.2570    0.2200 C   0  0  0  0  0  0
   -5.0080   -1.3570   -0.0170 C   0  0  0  0  0  0
   -5.2910   -1.6140   -1.0420 H   0  0  0  0  0  0
   -5.8540   -0.9030    0.5070 H   0  0  0  0  0  0
   -4.4240   -2.5450    0.7660 C   0  0  1  0  0  0
   -5.0020   -3.9240    0.5000 C   0  0  0  0  0  0
   -4.2640   -5.0640    1.1570 C   0  0  0  0  0  0
   -4.7760   -6.0220    1.0200 H   0  0  0  0  0  0
   -4.1770   -4.8880    2.2340 H   0  0  0  0  0  0
   -3.2580   -5.1660    0.7360 H   0  0  0  0  0  0
   -6.1070   -4.1680   -0.2260 C   0  0  0  0  0  0
   -6.4740   -5.1810   -0.3690 H   0  0  0  0  0  0
   -6.6870   -3.3820   -0.6960 H   0  0  0  0  0  0
   -4.5340   -2.3490    1.8440 H   0  0  0  0  0  0
   -2.9910   -2.5630    0.5030 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  8  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 19  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
 14 17  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
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 42  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 41  1  0  0  0
 32 42  1  0  0  0
 33 34  1  0  0  0
 33 38  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
M  END
> <s_m_entry_id>
199

> <s_m_entry_name>
CamMedNP_druglike.199

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   352.343

> <r_qp_dipole>
     3.637

> <r_qp_SASA>
   598.704

> <r_qp_FOSA>
   164.961

> <r_qp_FISA>
   172.923

> <r_qp_PISA>
   260.821

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1048.323

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0126210

> <r_qp_ACxDN^.5/SA>
   0.0159110

> <r_qp_glob>
   0.8335840

> <r_qp_QPpolrz>
    35.080

> <r_qp_QPlogPC16>
    11.670

> <r_qp_QPlogPoct>
    19.178

> <r_qp_QPlogPw>
    12.819

> <r_qp_QPlogPo/w>
     2.371

> <r_qp_QPlogS>
    -4.255

> <r_qp_CIQPlogS>
    -5.059

> <r_qp_QPlogHERG>
    -5.469

> <r_qp_QPPCaco>
   227.024

> <r_qp_QPlogBB>
    -1.397

> <r_qp_QPPMDCK>
    99.618

> <r_qp_QPlogKp>
    -3.308

> <r_qp_IP(eV)>
     8.778

> <r_qp_EA(eV)>
     0.348

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.113

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.995

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.036

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.009656

$$$$
BNG_UY_106
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    0.9880    0.1690   -0.2720 C   0  0  0  0  0  0
   -0.2560    0.6820   -0.6450 C   0  0  0  0  0  0
   -0.3220    1.3740   -1.4790 H   0  0  0  0  0  0
   -1.3940    0.2950    0.0640 C   0  0  0  0  0  0
   -2.6310    0.7690   -0.2640 O   0  0  0  0  0  0
   -2.5560    1.3650   -1.0270 H   0  0  0  0  0  0
   -1.3060   -0.5920    1.1340 C   0  0  0  0  0  0
   -2.1990   -0.8860    1.6780 H   0  0  0  0  0  0
   -0.0640   -1.0980    1.4980 C   0  0  0  0  0  0
   -0.0100   -1.9680    2.5550 O   0  0  0  0  0  0
    0.9380   -2.2250    2.6750 H   0  0  0  0  0  0
    1.0820   -0.7160    0.7940 C   0  0  0  0  0  0
    2.3960   -1.2400    1.1660 C   0  0  0  0  0  0
    2.4690   -2.0220    2.1120 O   0  0  0  0  0  0
    3.5600   -0.7830    0.3690 C   0  0  0  0  0  0
    4.8030   -1.2610    0.7340 O   0  0  0  0  0  0
    5.4870   -0.8300    0.1950 H   0  0  0  0  0  0
    3.3270    0.0710   -0.6460 C   0  0  0  0  0  0
    4.4010    0.5820   -1.5100 C   0  0  0  0  0  0
    2.0820    0.5740   -0.9920 O   0  0  0  0  0  0
    5.0380   -0.2550   -2.4360 C   0  0  0  0  0  0
    4.7370   -1.2960   -2.5370 H   0  0  0  0  0  0
    6.0640    0.2370   -3.2560 C   0  0  0  0  0  0
    6.5260   -0.4480   -3.9600 H   0  0  0  0  0  0
    6.4610    1.5710   -3.1590 C   0  0  0  0  0  0
    7.4430    2.1760   -3.8960 O   0  0  0  0  0  0
    8.1230    1.3710   -4.8520 C   0  0  0  0  0  0
    8.8680    1.9990   -5.3490 H   0  0  0  0  0  0
    7.4340    1.0000   -5.6180 H   0  0  0  0  0  0
    8.6540    0.5460   -4.3650 H   0  0  0  0  0  0
    5.8230    2.4060   -2.2370 C   0  0  0  0  0  0
    6.1250    3.4480   -2.1580 H   0  0  0  0  0  0
    4.7990    1.9200   -1.4190 C   0  0  0  0  0  0
    4.3180    2.5940   -0.7140 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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 18  2  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 21  2  0  0  0
 19 33  1  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
 25 31  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
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
200

> <s_m_entry_name>
CamMedNP_druglike.200

> <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>
-2

> <r_qp_mol_MW>
   300.267

> <r_qp_dipole>
     8.422

> <r_qp_SASA>
   524.540

> <r_qp_FOSA>
    92.856

> <r_qp_FISA>
   181.889

> <r_qp_PISA>
   249.795

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   890.406

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0796690

> <r_qp_ACxDN^.5/SA>
   0.0121320

> <r_qp_glob>
   0.8533200

> <r_qp_QPpolrz>
    29.297

> <r_qp_QPlogPC16>
     9.940

> <r_qp_QPlogPoct>
    16.166

> <r_qp_QPlogPw>
    10.397

> <r_qp_QPlogPo/w>
     1.885

> <r_qp_QPlogS>
    -3.559

> <r_qp_CIQPlogS>
    -4.429

> <r_qp_QPlogHERG>
    -5.097

> <r_qp_QPPCaco>
   186.657

> <r_qp_QPlogBB>
    -1.343

> <r_qp_QPPMDCK>
    80.619

> <r_qp_QPlogKp>
    -3.608

> <r_qp_IP(eV)>
     9.117

> <r_qp_EA(eV)>
     0.749

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.014

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.628

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.391

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.020436

$$$$
JFA_UY_032
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.2610    0.3040    0.3090 C   0  0  0  0  0  0
    0.1990    0.9580   -0.3230 C   0  0  0  0  0  0
    0.3190    2.0060   -0.5810 H   0  0  0  0  0  0
   -0.9800    0.2620   -0.6080 C   0  0  0  0  0  0
   -2.0900    0.7790   -1.2200 O   0  0  0  0  0  0
   -2.0350    2.1450   -1.6120 C   0  0  0  0  0  0
   -2.9900    2.3950   -2.0860 H   0  0  0  0  0  0
   -1.2440    2.3130   -2.3500 H   0  0  0  0  0  0
   -1.9130    2.8000   -0.7430 H   0  0  0  0  0  0
   -1.0860   -1.0880   -0.2550 C   0  0  0  0  0  0
   -1.9990   -1.6370   -0.4720 H   0  0  0  0  0  0
   -0.0260   -1.7330    0.3740 C   0  0  0  0  0  0
   -0.1800   -3.0550    0.6980 O   0  0  0  0  0  0
    0.6590   -3.3500    1.1330 H   0  0  0  0  0  0
    1.1480   -1.0340    0.6550 C   0  0  0  0  0  0
    2.2720   -1.6940    1.3150 C   0  0  0  0  0  0
    2.1620   -2.8810    1.6170 O   0  0  0  0  0  0
    3.4800   -0.8770    1.5790 C   0  0  0  0  0  0
    4.5330   -1.4950    2.2240 O   0  0  0  0  0  0
    5.2240   -0.8390    2.4200 H   0  0  0  0  0  0
    3.4640    0.4090    1.1800 C   0  0  0  0  0  0
    4.6100    1.3090    1.3720 C   0  0  0  0  0  0
    2.3930    1.0360    0.5620 O   0  0  0  0  0  0
    5.7930    1.1290    0.6390 C   0  0  0  0  0  0
    5.8730    0.3260   -0.0910 H   0  0  0  0  0  0
    6.8820    1.9860    0.8280 C   0  0  0  0  0  0
    7.7870    1.8300    0.2490 H   0  0  0  0  0  0
    6.7830    3.0250    1.7490 C   0  0  0  0  0  0
    7.8200    3.8850    1.9660 O   0  0  0  0  0  0
    8.5630    3.6250    1.3970 H   0  0  0  0  0  0
    5.6150    3.2210    2.4790 C   0  0  0  0  0  0
    5.5510    4.0380    3.1920 H   0  0  0  0  0  0
    4.5270    2.3650    2.2900 C   0  0  0  0  0  0
    3.6170    2.5290    2.8640 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 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 15  2  0  0  0
 13 14  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 21  2  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 24  2  0  0  0
 22 33  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
201

> <s_m_entry_name>
CamMedNP_druglike.201

> <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>
-2

> <r_qp_mol_MW>
   300.267

> <r_qp_dipole>
     7.696

> <r_qp_SASA>
   524.240

> <r_qp_FOSA>
    92.676

> <r_qp_FISA>
   181.838

> <r_qp_PISA>
   249.726

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   889.952

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0665480

> <r_qp_ACxDN^.5/SA>
   0.0121390

> <r_qp_glob>
   0.8535180

> <r_qp_QPpolrz>
    29.278

> <r_qp_QPlogPC16>
     9.936

> <r_qp_QPlogPoct>
    15.980

> <r_qp_QPlogPw>
    10.396

> <r_qp_QPlogPo/w>
     1.882

> <r_qp_QPlogS>
    -3.554

> <r_qp_CIQPlogS>
    -4.429

> <r_qp_QPlogHERG>
    -5.093

> <r_qp_QPPCaco>
   186.865

> <r_qp_QPlogBB>
    -1.342

> <r_qp_QPPMDCK>
    80.716

> <r_qp_QPlogKp>
    -3.607

> <r_qp_IP(eV)>
     9.076

> <r_qp_EA(eV)>
     0.752

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.015

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.623

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.335

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.020705

$$$$
OTH_UD_XX19_1
                    3D
 Structure written by MMmdl.
 34 37  0  0  1  0            999 V2000
    1.4100    0.6660    0.2040 C   0  0  0  0  0  0
    0.1250    1.1730    0.5040 C   0  0  0  0  0  0
   -0.0250    2.2250    0.7270 H   0  0  0  0  0  0
   -0.9760    0.3060    0.5140 C   0  0  0  0  0  0
   -1.9650    0.6960    0.7440 H   0  0  0  0  0  0
   -0.8170   -1.0480    0.2320 C   0  0  0  0  0  0
   -1.6830   -1.7050    0.2450 H   0  0  0  0  0  0
    0.4420   -1.5740   -0.0670 C   0  0  0  0  0  0
    0.5700   -2.6290   -0.2870 H   0  0  0  0  0  0
    1.5300   -0.6920   -0.0720 C   0  0  0  0  0  0
    2.8540   -0.9300   -0.3270 N   0  0  0  0  0  0
    3.2530   -1.8300   -0.5610 H   0  0  0  0  0  0
    3.6130    0.2210   -0.2290 C   0  0  0  0  0  0
    5.0420    0.1580   -0.4680 C   0  0  0  0  0  0
    2.7240    1.2430    0.1050 C   0  0  0  0  0  0
    3.0390    2.6440    0.3210 C   0  0  0  0  0  0
    2.1890    3.2970    0.5800 H   0  0  0  0  0  0
    4.1730    3.1080    0.2290 O   0  0  0  0  0  0
    5.5590   -0.9940   -0.7670 N   0  0  0  0  0  0
    6.9430   -1.0630   -0.9990 C   0  0  0  0  0  0
    7.7750    0.0570   -0.9200 C   0  0  0  0  0  0
    7.1550    1.3410   -0.5790 C   0  0  0  0  0  0
    7.8190    2.3680   -0.4910 O   0  0  0  0  0  0
    5.7960    1.3010   -0.3710 N   0  0  0  0  0  0
    5.3450    2.1900   -0.1320 H   0  0  0  0  0  0
    7.5120   -2.2970   -1.3220 C   0  0  0  0  0  0
    6.8860   -3.1820   -1.3890 H   0  0  0  0  0  0
    8.8810   -2.3950   -1.5570 C   0  0  0  0  0  0
    9.3830   -3.6260   -1.8680 O   0  0  0  0  0  0
   10.3410   -3.5460   -2.0050 H   0  0  0  0  0  0
    9.7070   -1.2760   -1.4770 C   0  0  0  0  0  0
   10.7750   -1.3470   -1.6590 H   0  0  0  0  0  0
    9.1500   -0.0380   -1.1550 C   0  0  0  0  0  0
    9.7840    0.8430   -1.0890 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  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 19  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
202

> <s_m_entry_name>
CamMedNP_druglike.202

> <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>
-2

> <r_qp_mol_MW>
   305.292

> <r_qp_dipole>
     6.224

> <r_qp_SASA>
   534.683

> <r_qp_FOSA>
    13.384

> <r_qp_FISA>
   198.465

> <r_qp_PISA>
   322.834

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   910.781

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0425260

> <r_qp_ACxDN^.5/SA>
   0.0138860

> <r_qp_glob>
   0.8498540

> <r_qp_QPpolrz>
    32.094

> <r_qp_QPlogPC16>
    10.760

> <r_qp_QPlogPoct>
    17.302

> <r_qp_QPlogPw>
    12.211

> <r_qp_QPlogPo/w>
     1.701

> <r_qp_QPlogS>
    -3.860

> <r_qp_CIQPlogS>
    -4.445

> <r_qp_QPlogHERG>
    -5.501

> <r_qp_QPPCaco>
   129.975

> <r_qp_QPlogBB>
    -1.389

> <r_qp_QPPMDCK>
    54.518

> <r_qp_QPlogKp>
    -3.848

> <r_qp_IP(eV)>
     8.873

> <r_qp_EA(eV)>
     1.418

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.005

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    74.739

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   115.732

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.005984

$$$$
AN_UY_217
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.3740    0.5940   -0.6040 C   0  0  0  0  0  0
    0.2460    1.2550   -1.0930 C   0  0  0  0  0  0
    0.3590    2.2130   -1.5910 H   0  0  0  0  0  0
   -1.0100    0.6690   -0.9300 C   0  0  0  0  0  0
   -2.1420    1.2760   -1.3900 O   0  0  0  0  0  0
   -1.9070    2.1180   -1.8140 H   0  0  0  0  0  0
   -1.1540   -0.5620   -0.2910 C   0  0  0  0  0  0
   -2.1370   -1.0070   -0.1710 H   0  0  0  0  0  0
   -0.0250   -1.2120    0.1930 C   0  0  0  0  0  0
   -0.1930   -2.4200    0.8160 O   0  0  0  0  0  0
    0.7010   -2.7360    1.0950 H   0  0  0  0  0  0
    1.2350   -0.6330    0.0350 C   0  0  0  0  0  0
    2.4310   -1.3020    0.5380 C   0  0  0  0  0  0
    2.3340   -2.3850    1.1070 O   0  0  0  0  0  0
    3.7140   -0.6290    0.3260 C   0  0  0  0  0  0
    4.5980   -1.1220    0.7100 H   0  0  0  0  0  0
    3.7270    0.5470   -0.3150 C   0  0  0  0  0  0
    4.9870    1.2740   -0.5600 C   0  0  0  0  0  0
    2.5940    1.1990   -0.7830 O   0  0  0  0  0  0
    6.1260    0.6100   -1.0560 C   0  0  0  0  0  0
    6.0650   -0.4530   -1.2670 H   0  0  0  0  0  0
    7.3100    1.3130   -1.2880 C   0  0  0  0  0  0
    8.4870    0.7920   -1.7620 O   0  0  0  0  0  0
    8.5040   -0.6020   -2.0460 C   0  0  0  0  0  0
    9.5040   -0.8570   -2.4080 H   0  0  0  0  0  0
    7.7890   -0.8520   -2.8370 H   0  0  0  0  0  0
    8.3160   -1.1910   -1.1410 H   0  0  0  0  0  0
    7.3460    2.6870   -1.0280 C   0  0  0  0  0  0
    8.4990    3.3920   -1.2500 O   0  0  0  0  0  0
    9.1350    2.7230   -1.5720 H   0  0  0  0  0  0
    6.2330    3.3650   -0.5500 C   0  0  0  0  0  0
    6.2830    4.4320   -0.3600 H   0  0  0  0  0  0
    5.0530    2.6570   -0.3200 C   0  0  0  0  0  0
    4.1840    3.1940    0.0580 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 33  1  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
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
203

> <s_m_entry_name>
CamMedNP_druglike.203

> <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>
-2

> <r_qp_mol_MW>
   300.267

> <r_qp_dipole>
     5.378

> <r_qp_SASA>
   531.063

> <r_qp_FOSA>
    92.330

> <r_qp_FISA>
   199.930

> <r_qp_PISA>
   238.803

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   894.698

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0323250

> <r_qp_ACxDN^.5/SA>
   0.0119830

> <r_qp_glob>
   0.8455450

> <r_qp_QPpolrz>
    29.364

> <r_qp_QPlogPC16>
    10.000

> <r_qp_QPlogPoct>
    15.589

> <r_qp_QPlogPw>
    10.461

> <r_qp_QPlogPo/w>
     1.768

> <r_qp_QPlogS>
    -3.668

> <r_qp_CIQPlogS>
    -4.429

> <r_qp_QPlogHERG>
    -5.170

> <r_qp_QPPCaco>
   125.883

> <r_qp_QPlogBB>
    -1.542

> <r_qp_QPPMDCK>
    52.665

> <r_qp_QPlogKp>
    -3.979

> <r_qp_IP(eV)>
     9.202

> <r_qp_EA(eV)>
     0.919

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.008

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    74.885

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.833

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.006768

$$$$
OTH_UY_058
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.3380    0.6430   -0.5420 C   0  0  0  0  0  0
    0.1720    1.4080   -0.6340 C   0  0  0  0  0  0
    0.2470    2.4670   -0.8640 H   0  0  0  0  0  0
   -1.0710    0.8000   -0.4290 C   0  0  0  0  0  0
   -2.2220    1.5300   -0.5150 O   0  0  0  0  0  0
   -2.0080    2.4520   -0.7310 H   0  0  0  0  0  0
   -1.1420   -0.5610   -0.1350 C   0  0  0  0  0  0
   -2.3430   -1.1830    0.0700 O   0  0  0  0  0  0
   -2.1070   -2.1150    0.2550 H   0  0  0  0  0  0
    0.0210   -1.3190   -0.0440 C   0  0  0  0  0  0
   -0.1130   -2.6540    0.2480 O   0  0  0  0  0  0
    0.8000   -3.0360    0.2750 H   0  0  0  0  0  0
    1.2590   -0.7140   -0.2490 C   0  0  0  0  0  0
    2.4910   -1.4890   -0.1590 C   0  0  0  0  0  0
    2.4380   -2.6870    0.1010 O   0  0  0  0  0  0
    3.7490   -0.7740   -0.3920 C   0  0  0  0  0  0
    4.6640   -1.3480   -0.3120 H   0  0  0  0  0  0
    3.7060    0.5360   -0.6750 C   0  0  0  0  0  0
    4.9360    1.3180   -0.9110 C   0  0  0  0  0  0
    2.5360    1.2820   -0.7500 O   0  0  0  0  0  0
    5.9780    0.8330   -1.7140 C   0  0  0  0  0  0
    5.9040   -0.1440   -2.1890 H   0  0  0  0  0  0
    7.1330    1.5970   -1.9420 C   0  0  0  0  0  0
    7.9080    1.1720   -2.5730 H   0  0  0  0  0  0
    7.2620    2.8630   -1.3730 C   0  0  0  0  0  0
    8.3280    3.7090   -1.5150 O   0  0  0  0  0  0
    9.4160    3.2470   -2.3080 C   0  0  0  0  0  0
   10.1800    4.0300   -2.3150 H   0  0  0  0  0  0
    9.1040    3.0770   -3.3440 H   0  0  0  0  0  0
    9.8650    2.3470   -1.8770 H   0  0  0  0  0  0
    6.2250    3.3570   -0.5780 C   0  0  0  0  0  0
    6.3120    4.3450   -0.1320 H   0  0  0  0  0  0
    5.0720    2.5960   -0.3520 C   0  0  0  0  0  0
    4.2850    3.0140    0.2730 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  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
 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 20  1  0  0  0
 19 21  2  0  0  0
 19 33  1  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
 25 31  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
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
204

> <s_m_entry_name>
CamMedNP_druglike.204

> <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>
-2

> <r_qp_mol_MW>
   300.267

> <r_qp_dipole>
     7.518

> <r_qp_SASA>
   526.205

> <r_qp_FOSA>
    92.920

> <r_qp_FISA>
   182.713

> <r_qp_PISA>
   250.571

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   891.104

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0634320

> <r_qp_ACxDN^.5/SA>
   0.0120940

> <r_qp_glob>
   0.8510640

> <r_qp_QPpolrz>
    29.333

> <r_qp_QPlogPC16>
     9.949

> <r_qp_QPlogPoct>
    15.954

> <r_qp_QPlogPw>
    10.412

> <r_qp_QPlogPo/w>
     1.883

> <r_qp_QPlogS>
    -3.587

> <r_qp_CIQPlogS>
    -4.429

> <r_qp_QPlogHERG>
    -5.137

> <r_qp_QPPCaco>
   183.329

> <r_qp_QPlogBB>
    -1.359

> <r_qp_QPPMDCK>
    79.066

> <r_qp_QPlogKp>
    -3.620

> <r_qp_IP(eV)>
     8.828

> <r_qp_EA(eV)>
     0.935

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.014

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.477

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.393

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.018631

$$$$
OTH_UY_059
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.2970    0.6090   -0.5640 C   0  0  0  0  0  0
    0.1310    1.3600   -0.6700 C   0  0  0  0  0  0
    0.1980    2.4280   -0.8530 H   0  0  0  0  0  0
   -1.1060    0.7240   -0.5380 C   0  0  0  0  0  0
   -2.2550    1.4680   -0.6430 O   0  0  0  0  0  0
   -2.0300    2.3960   -0.8120 H   0  0  0  0  0  0
   -1.2110   -0.6630   -0.3000 C   0  0  0  0  0  0
   -2.4980   -1.1230   -0.1970 O   0  0  0  0  0  0
   -2.7250   -2.5080    0.0080 C   0  0  0  0  0  0
   -3.8080   -2.6630    0.0380 H   0  0  0  0  0  0
   -2.3270   -2.8380    0.9720 H   0  0  0  0  0  0
   -2.3390   -3.1040   -0.8250 H   0  0  0  0  0  0
   -0.0260   -1.4040   -0.1950 C   0  0  0  0  0  0
   -0.0540   -2.7580    0.0400 O   0  0  0  0  0  0
    0.8770   -3.0880    0.0810 H   0  0  0  0  0  0
    1.2170   -0.7580   -0.3290 C   0  0  0  0  0  0
    2.4670   -1.5110   -0.2240 C   0  0  0  0  0  0
    2.4340   -2.7200   -0.0130 O   0  0  0  0  0  0
    3.7210   -0.7700   -0.3810 C   0  0  0  0  0  0
    4.6410   -1.3350   -0.2910 H   0  0  0  0  0  0
    3.6680    0.5470   -0.6150 C   0  0  0  0  0  0
    4.8930    1.3540   -0.7780 C   0  0  0  0  0  0
    2.4900    1.2750   -0.7010 O   0  0  0  0  0  0
    5.9660    0.9080   -1.5680 C   0  0  0  0  0  0
    5.9150   -0.0490   -2.0840 H   0  0  0  0  0  0
    7.1180    1.6880   -1.7230 C   0  0  0  0  0  0
    7.9300    1.3170   -2.3400 H   0  0  0  0  0  0
    7.1970    2.9250   -1.0910 C   0  0  0  0  0  0
    8.3010    3.7180   -1.2150 O   0  0  0  0  0  0
    8.9530    3.2560   -1.7670 H   0  0  0  0  0  0
    6.1440    3.3920   -0.3140 C   0  0  0  0  0  0
    6.2160    4.3610    0.1720 H   0  0  0  0  0  0
    4.9950    2.6110   -0.1600 C   0  0  0  0  0  0
    4.1820    2.9920    0.4540 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  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 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 16  2  0  0  0
 14 15  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
 21 23  1  0  0  0
 22 24  2  0  0  0
 22 33  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
205

> <s_m_entry_name>
CamMedNP_druglike.205

> <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>
-2

> <r_qp_mol_MW>
   300.267

> <r_qp_dipole>
     6.178

> <r_qp_SASA>
   525.108

> <r_qp_FOSA>
    87.902

> <r_qp_FISA>
   174.779

> <r_qp_PISA>
   262.427

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   889.890

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0428920

> <r_qp_ACxDN^.5/SA>
   0.0121190

> <r_qp_glob>
   0.8520680

> <r_qp_QPpolrz>
    29.397

> <r_qp_QPlogPC16>
     9.969

> <r_qp_QPlogPoct>
    15.678

> <r_qp_QPlogPw>
    10.436

> <r_qp_QPlogPo/w>
     1.945

> <r_qp_QPlogS>
    -3.569

> <r_qp_CIQPlogS>
    -4.429

> <r_qp_QPlogHERG>
    -5.177

> <r_qp_QPPCaco>
   218.008

> <r_qp_QPlogBB>
    -1.283

> <r_qp_QPPMDCK>
    95.349

> <r_qp_QPlogKp>
    -3.432

> <r_qp_IP(eV)>
     8.671

> <r_qp_EA(eV)>
     0.924

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.016

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.186

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.601

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.029956

$$$$
AN_UY_041_1
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    1.1130    0.8990    0.1980 C   0  0  0  0  0  0
   -0.1200    1.4900    0.5260 C   0  0  0  0  0  0
   -0.1190    2.5390    0.8110 H   0  0  0  0  0  0
   -1.3090    0.7550    0.5000 C   0  0  0  0  0  0
   -2.5470    1.2680    0.8000 O   0  0  0  0  0  0
   -2.6350    2.6570    1.0880 C   0  0  0  0  0  0
   -3.6890    2.8950    1.2640 H   0  0  0  0  0  0
   -2.2950    3.2610    0.2410 H   0  0  0  0  0  0
   -2.0830    2.9050    2.0010 H   0  0  0  0  0  0
   -1.2710   -0.6080    0.1600 C   0  0  0  0  0  0
   -2.4760   -1.2660    0.1680 O   0  0  0  0  0  0
   -2.4800   -2.6420   -0.1870 C   0  0  0  0  0  0
   -3.5130   -2.9970   -0.1350 H   0  0  0  0  0  0
   -1.8890   -3.2340    0.5190 H   0  0  0  0  0  0
   -2.1320   -2.7860   -1.2160 H   0  0  0  0  0  0
   -0.0440   -1.2010   -0.1590 C   0  0  0  0  0  0
    0.0100   -2.2530   -0.4280 H   0  0  0  0  0  0
    1.1550   -0.4590   -0.1570 C   0  0  0  0  0  0
    2.4550   -1.1590   -0.5430 C   0  0  1  0  0  0
    2.5440   -1.6220   -2.0030 C   0  0  0  0  0  0
    2.4480   -2.0960    0.0370 H   0  0  0  0  0  0
    3.7200   -0.3640   -0.1030 C   0  0  2  0  0  0
    4.6010   -0.7110   -0.6600 H   0  0  0  0  0  0
    4.0280   -0.6680    1.3810 C   0  0  0  0  0  0
    5.2260   -0.0130    1.7740 O   0  0  0  0  0  0
    5.3880   -0.2400    2.7060 H   0  0  0  0  0  0
    4.1770   -1.7440    1.5220 H   0  0  0  0  0  0
    3.2210   -0.3460    2.0460 H   0  0  0  0  0  0
    3.6000    1.1600   -0.3610 C   0  0  1  0  0  0
    3.6280    1.5230   -1.8520 C   0  0  0  0  0  0
    3.8530    2.9230   -1.9910 O   0  0  0  0  0  0
    3.9200    3.1080   -2.9440 H   0  0  0  0  0  0
    2.6840    1.2990   -2.3500 H   0  0  0  0  0  0
    4.4420    1.0010   -2.3660 H   0  0  0  0  0  0
    4.4690    1.6660    0.0830 H   0  0  0  0  0  0
    2.3590    1.7430    0.3290 C   0  0  0  0  0  0
    2.1590    2.7540   -0.0500 H   0  0  0  0  0  0
    2.5670    1.8510    1.4020 H   0  0  0  0  0  0
    3.5000   -2.5960   -2.3490 C   0  0  0  0  0  0
    4.1560   -3.0040   -1.5800 H   0  0  0  0  0  0
    3.6510   -3.0670   -3.6640 C   0  0  0  0  0  0
    4.6450   -4.0010   -3.7840 O   0  0  0  0  0  0
    4.9420   -4.5100   -5.0760 C   0  0  0  0  0  0
    5.7820   -5.2050   -4.9700 H   0  0  0  0  0  0
    5.2660   -3.7150   -5.7540 H   0  0  0  0  0  0
    4.1010   -5.0810   -5.4810 H   0  0  0  0  0  0
    2.8100   -2.5570   -4.6560 C   0  0  0  0  0  0
    2.8980   -2.9740   -5.9550 O   0  0  0  0  0  0
    2.2400   -2.4980   -6.4860 H   0  0  0  0  0  0
    1.8460   -1.5970   -4.3340 C   0  0  0  0  0  0
    1.1810   -1.1920   -5.0920 H   0  0  0  0  0  0
    1.7140   -1.1360   -3.0210 C   0  0  0  0  0  0
    0.9540   -0.3860   -2.8170 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 36  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 20 39  2  0  0  0
 20 52  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 29  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 29 36  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 47  2  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 48 49  1  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
206

> <s_m_entry_name>
CamMedNP_druglike.206

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   374.433

> <r_qp_dipole>
     1.840

> <r_qp_SASA>
   623.857

> <r_qp_FOSA>
   376.894

> <r_qp_FISA>
   131.325

> <r_qp_PISA>
   115.638

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1144.072

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0029600

> <r_qp_ACxDN^.5/SA>
   0.0177690

> <r_qp_glob>
   0.8479730

> <r_qp_QPpolrz>
    35.599

> <r_qp_QPlogPC16>
    11.281

> <r_qp_QPlogPoct>
    19.252

> <r_qp_QPlogPw>
    11.833

> <r_qp_QPlogPo/w>
     2.757

> <r_qp_QPlogS>
    -3.957

> <r_qp_CIQPlogS>
    -4.864

> <r_qp_QPlogHERG>
    -4.543

> <r_qp_QPPCaco>
   563.042

> <r_qp_QPlogBB>
    -1.136

> <r_qp_QPPMDCK>
   265.897

> <r_qp_QPlogKp>
    -2.764

> <r_qp_IP(eV)>
     8.543

> <r_qp_EA(eV)>
    -0.139

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.104

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.319

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.347

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.071084

$$$$
AN_UY_016B
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.2860    0.6510   -0.5850 C   0  0  0  0  0  0
    0.1980    1.2940   -1.1800 C   0  0  0  0  0  0
    0.2800    2.3400   -1.4570 H   0  0  0  0  0  0
   -0.9720    0.5740   -1.4090 C   0  0  0  0  0  0
   -2.0620    1.1550   -1.9880 O   0  0  0  0  0  0
   -1.8590    2.0840   -2.1850 H   0  0  0  0  0  0
   -1.0680   -0.7690   -1.0510 C   0  0  0  0  0  0
   -1.9890   -1.3150   -1.2370 H   0  0  0  0  0  0
    0.0210   -1.4070   -0.4550 C   0  0  0  0  0  0
   -0.0530   -2.4560   -0.1760 H   0  0  0  0  0  0
    1.1990   -0.6910   -0.2240 C   0  0  0  0  0  0
    2.3610   -1.3400    0.3980 C   0  0  0  0  0  0
    2.3080   -2.5140    0.7440 O   0  0  0  0  0  0
    3.5810   -0.5090    0.5740 C   0  0  0  0  0  0
    4.8200   -1.0390    1.1710 C   0  0  0  0  0  0
    3.5030    0.7710    0.1850 C   0  0  0  0  0  0
    4.3130    1.4860    0.2800 H   0  0  0  0  0  0
    2.4180    1.3980   -0.3810 O   0  0  0  0  0  0
    4.7850   -1.7150    2.3980 C   0  0  0  0  0  0
    3.8360   -1.8520    2.9100 H   0  0  0  0  0  0
    5.9640   -2.2120    2.9630 C   0  0  0  0  0  0
    5.9180   -2.8700    4.1650 O   0  0  0  0  0  0
    4.9920   -2.9900    4.4300 H   0  0  0  0  0  0
    7.2000   -2.0370    2.3290 C   0  0  0  0  0  0
    8.2940   -2.5820    2.9520 O   0  0  0  0  0  0
    9.4510   -1.7540    2.9620 C   0  0  0  0  0  0
   10.0290   -2.0040    3.8580 H   0  0  0  0  0  0
    9.2070   -0.6860    3.0150 H   0  0  0  0  0  0
   10.0820   -1.9710    2.0950 H   0  0  0  0  0  0
    7.2300   -1.3920    1.0870 C   0  0  0  0  0  0
    8.4080   -1.2690    0.4010 O   0  0  0  0  0  0
    8.2370   -0.8860   -0.4740 H   0  0  0  0  0  0
    6.0540   -0.8910    0.5160 C   0  0  0  0  0  0
    6.0900   -0.3970   -0.4520 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 19  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 18  1  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
 24 30  1  0  0  0
 25 26  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 33  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
207

> <s_m_entry_name>
CamMedNP_druglike.207

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   300.267

> <r_qp_dipole>
     7.391

> <r_qp_SASA>
   510.639

> <r_qp_FOSA>
    86.675

> <r_qp_FISA>
   180.862

> <r_qp_PISA>
   243.102

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   875.791

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0623730

> <r_qp_ACxDN^.5/SA>
   0.0186560

> <r_qp_glob>
   0.8669310

> <r_qp_QPpolrz>
    28.006

> <r_qp_QPlogPC16>
    10.033

> <r_qp_QPlogPoct>
    17.459

> <r_qp_QPlogPw>
    12.540

> <r_qp_QPlogPo/w>
     1.291

> <r_qp_QPlogS>
    -2.860

> <r_qp_CIQPlogS>
    -4.018

> <r_qp_QPlogHERG>
    -4.845

> <r_qp_QPPCaco>
   190.890

> <r_qp_QPlogBB>
    -1.342

> <r_qp_QPPMDCK>
    82.597

> <r_qp_QPlogKp>
    -3.516

> <r_qp_IP(eV)>
     8.825

> <r_qp_EA(eV)>
     0.708

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.268

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.327

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.419

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.126218

$$$$
PTA_UDS_079
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.3660    0.5710   -0.4560 C   0  0  0  0  0  0
    0.2740    1.3310   -0.8780 C   0  0  0  0  0  0
    0.4210    2.3280   -1.2850 H   0  0  0  0  0  0
   -1.0080    0.8070   -0.7760 C   0  0  0  0  0  0
   -2.0460    1.5840   -1.1990 O   0  0  0  0  0  0
   -2.8810    1.1020   -1.0750 H   0  0  0  0  0  0
   -1.2140   -0.4680   -0.2580 C   0  0  0  0  0  0
   -2.2200   -0.8690   -0.1830 H   0  0  0  0  0  0
   -0.1140   -1.2260    0.1640 C   0  0  0  0  0  0
   -0.3400   -2.4760    0.6670 O   0  0  0  0  0  0
   -1.2900   -2.6750    0.6740 H   0  0  0  0  0  0
    1.1870   -0.7120    0.0690 C   0  0  0  0  0  0
    2.3880   -1.4590    0.4980 C   0  0  0  0  0  0
    2.3260   -2.5840    0.9800 O   0  0  0  0  0  0
    3.7030   -0.7810    0.3270 C   0  0  0  0  0  0
    4.9810   -1.4270    0.6830 C   0  0  0  0  0  0
    3.6960    0.4470   -0.2030 C   0  0  0  0  0  0
    4.5890    1.0310   -0.3960 H   0  0  0  0  0  0
    2.5960    1.1630   -0.5940 O   0  0  0  0  0  0
    5.2980   -2.6910    0.1680 C   0  0  0  0  0  0
    4.6000   -3.2110   -0.4860 H   0  0  0  0  0  0
    6.5110   -3.3040    0.4850 C   0  0  0  0  0  0
    6.7300   -4.2820    0.0690 H   0  0  0  0  0  0
    7.4140   -2.6540    1.3260 C   0  0  0  0  0  0
    8.6070   -3.2550    1.6350 O   0  0  0  0  0  0
    8.6290   -4.1360    1.2290 H   0  0  0  0  0  0
    7.1200   -1.3940    1.8660 C   0  0  0  0  0  0
    8.0750   -0.8460    2.6830 O   0  0  0  0  0  0
    7.7520    0.3730    3.3380 C   0  0  0  0  0  0
    8.5930    0.6360    3.9870 H   0  0  0  0  0  0
    6.8660    0.2620    3.9720 H   0  0  0  0  0  0
    7.6240    1.1860    2.6160 H   0  0  0  0  0  0
    5.9000   -0.7890    1.5380 C   0  0  0  0  0  0
    5.6400    0.1840    1.9430 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 20  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 33  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
208

> <s_m_entry_name>
CamMedNP_druglike.208

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   300.267

> <r_qp_dipole>
     5.115

> <r_qp_SASA>
   513.624

> <r_qp_FOSA>
    92.312

> <r_qp_FISA>
   182.157

> <r_qp_PISA>
   239.155

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   879.305

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0297500

> <r_qp_ACxDN^.5/SA>
   0.0123900

> <r_qp_glob>
   0.8641980

> <r_qp_QPpolrz>
    28.109

> <r_qp_QPlogPC16>
     9.808

> <r_qp_QPlogPoct>
    15.047

> <r_qp_QPlogPw>
    10.080

> <r_qp_QPlogPo/w>
     1.809

> <r_qp_QPlogS>
    -3.216

> <r_qp_CIQPlogS>
    -4.429

> <r_qp_QPlogHERG>
    -4.870

> <r_qp_QPPCaco>
   185.568

> <r_qp_QPlogBB>
    -1.364

> <r_qp_QPPMDCK>
    80.110

> <r_qp_QPlogKp>
    -3.554

> <r_qp_IP(eV)>
     8.605

> <r_qp_EA(eV)>
     0.450

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.078

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.142

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.225

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.051035

$$$$
PTA_UDS_083
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.0720    0.5020   -0.7030 C   0  0  0  0  0  0
   -0.1160    1.2360   -0.7580 C   0  0  0  0  0  0
   -0.1410    2.1840   -1.2900 H   0  0  0  0  0  0
   -1.2710    0.7630   -0.1360 C   0  0  0  0  0  0
   -2.3610    1.5790   -0.2640 O   0  0  0  0  0  0
   -3.5630    1.1620    0.3730 C   0  0  0  0  0  0
   -4.3230    1.9260    0.1850 H   0  0  0  0  0  0
   -3.4290    1.0840    1.4570 H   0  0  0  0  0  0
   -3.9260    0.2190   -0.0500 H   0  0  0  0  0  0
   -1.2300   -0.4570    0.5380 C   0  0  0  0  0  0
   -2.1150   -0.8490    1.0260 H   0  0  0  0  0  0
   -0.0360   -1.1920    0.5930 C   0  0  0  0  0  0
   -0.0370   -2.3860    1.2590 O   0  0  0  0  0  0
   -0.9200   -2.5780    1.6140 H   0  0  0  0  0  0
    1.1270   -0.7160   -0.0240 C   0  0  0  0  0  0
    2.4170   -1.4360    0.0030 C   0  0  0  0  0  0
    2.5590   -2.5080    0.5800 O   0  0  0  0  0  0
    3.5620   -0.8020   -0.7090 C   0  0  0  0  0  0
    4.8950   -1.4330   -0.7830 C   0  0  0  0  0  0
    3.3300    0.3640   -1.3230 C   0  0  0  0  0  0
    4.0800    0.9120   -1.8810 H   0  0  0  0  0  0
    2.1470    1.0530   -1.3520 O   0  0  0  0  0  0
    5.0020   -2.7510   -1.2580 C   0  0  0  0  0  0
    4.1110   -3.3010   -1.5580 H   0  0  0  0  0  0
    6.2440   -3.3850   -1.3500 C   0  0  0  0  0  0
    6.2920   -4.4050   -1.7200 H   0  0  0  0  0  0
    7.3910   -2.7000   -0.9650 C   0  0  0  0  0  0
    8.6250   -3.2800   -1.0380 O   0  0  0  0  0  0
    8.5160   -4.1960   -1.3430 H   0  0  0  0  0  0
    7.3170   -1.3960   -0.4870 C   0  0  0  0  0  0
    8.2300   -0.8910   -0.1910 H   0  0  0  0  0  0
    6.0720   -0.7690   -0.3960 C   0  0  0  0  0  0
    6.0000    0.5120    0.0860 O   0  0  0  0  0  0
    6.8920    0.8100    0.3320 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 23  2  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 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
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
209

> <s_m_entry_name>
CamMedNP_druglike.209

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   300.267

> <r_qp_dipole>
     3.061

> <r_qp_SASA>
   506.710

> <r_qp_FOSA>
    93.115

> <r_qp_FISA>
   171.116

> <r_qp_PISA>
   242.479

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   871.488

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0107540

> <r_qp_ACxDN^.5/SA>
   0.0125590

> <r_qp_glob>
   0.8707890

> <r_qp_QPpolrz>
    27.828

> <r_qp_QPlogPC16>
     9.711

> <r_qp_QPlogPoct>
    14.656

> <r_qp_QPlogPw>
    10.011

> <r_qp_QPlogPo/w>
     1.846

> <r_qp_QPlogS>
    -3.101

> <r_qp_CIQPlogS>
    -4.429

> <r_qp_QPlogHERG>
    -4.779

> <r_qp_QPPCaco>
   236.158

> <r_qp_QPlogBB>
    -1.242

> <r_qp_QPPMDCK>
   103.958

> <r_qp_QPlogKp>
    -3.339

> <r_qp_IP(eV)>
     8.747

> <r_qp_EA(eV)>
     0.297

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.093

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.231

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.682

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.108935

$$$$
SNG_UY_037_1
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.2480    0.7530   -0.0760 C   0  0  0  0  0  0
    0.0070    1.3880   -0.1690 C   0  0  0  0  0  0
   -0.0680    2.4560   -0.3580 H   0  0  0  0  0  0
   -1.1440    0.6290   -0.0160 C   0  0  0  0  0  0
   -2.3650    1.2330   -0.1040 O   0  0  0  0  0  0
   -3.0050    0.5060    0.0350 H   0  0  0  0  0  0
   -1.0710   -0.7400    0.2260 C   0  0  0  0  0  0
   -2.2510   -1.4180    0.3650 O   0  0  0  0  0  0
   -2.0420   -2.3540    0.5280 H   0  0  0  0  0  0
    0.1620   -1.3740    0.3190 C   0  0  0  0  0  0
    0.2370   -2.4410    0.5070 H   0  0  0  0  0  0
    1.3280   -0.6170    0.1660 C   0  0  0  0  0  0
    2.5120   -1.2980    0.2680 O   0  0  0  0  0  0
    3.6840   -0.5960    0.1250 C   0  0  0  0  0  0
    3.7630    0.7800   -0.1200 C   0  0  0  0  0  0
    2.4910    1.5170   -0.2320 C   0  0  0  0  0  0
    2.4220    2.7210   -0.4450 O   0  0  0  0  0  0
    4.8460   -1.3590    0.2430 C   0  0  0  0  0  0
    4.7870   -2.4270    0.4330 H   0  0  0  0  0  0
    6.0830   -0.7470    0.1150 C   0  0  0  0  0  0
    7.1910   -1.5340    0.2380 O   0  0  0  0  0  0
    7.9890   -0.9900    0.1290 H   0  0  0  0  0  0
    6.1830    0.6210   -0.1290 C   0  0  0  0  0  0
    7.1670    1.0650   -0.2230 H   0  0  0  0  0  0
    5.0220    1.4000   -0.2500 C   0  0  0  0  0  0
    5.0400    2.7470   -0.4890 O   0  0  0  0  0  0
    6.2940    3.4000   -0.6270 C   0  0  0  0  0  0
    6.1010    4.4600   -0.8130 H   0  0  0  0  0  0
    6.8510    3.0080   -1.4850 H   0  0  0  0  0  0
    6.8820    3.3260    0.2940 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  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
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 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 23  1  0  0  0
 21 22  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
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 30  1  0  0  0
M  END
> <s_m_entry_id>
210

> <s_m_entry_name>
CamMedNP_druglike.210

> <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>
-2

> <r_qp_mol_MW>
   274.229

> <r_qp_dipole>
     5.009

> <r_qp_SASA>
   477.203

> <r_qp_FOSA>
    92.528

> <r_qp_FISA>
   195.507

> <r_qp_PISA>
   189.169

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   796.133

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0315160

> <r_qp_ACxDN^.5/SA>
   0.0199630

> <r_qp_glob>
   0.8705340

> <r_qp_QPpolrz>
    24.945

> <r_qp_QPlogPC16>
     8.979

> <r_qp_QPlogPoct>
    15.977

> <r_qp_QPlogPw>
    12.413

> <r_qp_QPlogPo/w>
     0.665

> <r_qp_QPlogS>
    -2.520

> <r_qp_CIQPlogS>
    -3.419

> <r_qp_QPlogHERG>
    -4.529

> <r_qp_QPPCaco>
   138.647

> <r_qp_QPlogBB>
    -1.398

> <r_qp_QPPMDCK>
    58.460

> <r_qp_QPlogKp>
    -4.072

> <r_qp_IP(eV)>
     8.871

> <r_qp_EA(eV)>
     0.607

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.400

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.174

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.674

> <i_qp_#NandO>
6

> <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>
20

> <r_qp_Jm>
0.070143

$$$$
AYI_GOD_010
                    3D
 Structure written by MMmdl.
 61 63  0  0  1  0            999 V2000
    1.4320    0.5000    0.0210 C   0  0  2  0  0  0
    1.6790    0.5160    1.5650 C   0  0  0  0  0  0
    2.4790   -0.1750    1.8490 H   0  0  0  0  0  0
    0.7960    0.2100    2.1320 H   0  0  0  0  0  0
    1.9290    1.5160    1.9350 H   0  0  0  0  0  0
    0.3600    1.5940   -0.2530 C   0  0  0  0  0  0
    0.2810    1.7680   -1.3320 H   0  0  0  0  0  0
    0.7050    2.5580    0.1470 H   0  0  0  0  0  0
   -1.0400    1.3330    0.2940 C   0  0  0  0  0  0
   -1.7410    1.9260   -0.3080 H   0  0  0  0  0  0
   -1.1070    1.7350    1.3140 H   0  0  0  0  0  0
   -1.4870   -0.1280    0.2760 C   0  0  2  0  0  0
   -2.5530   -0.1550    0.0160 H   0  0  0  0  0  0
   -1.4030   -0.6170    1.6180 O   0  0  0  0  0  0
   -1.9650   -1.4070    1.6840 H   0  0  0  0  0  0
   -0.6740   -1.0330   -0.6870 C   0  0  0  0  0  0
   -0.9760   -0.6290   -2.1530 C   0  0  0  0  0  0
   -0.4260    0.2530   -2.4810 H   0  0  0  0  0  0
   -2.0440   -0.4250   -2.2890 H   0  0  0  0  0  0
   -0.7260   -1.4300   -2.8570 H   0  0  0  0  0  0
   -1.1750   -2.4960   -0.5330 C   0  0  0  0  0  0
   -0.9230   -2.9130    0.4480 H   0  0  0  0  0  0
   -0.7350   -3.1590   -1.2860 H   0  0  0  0  0  0
   -2.2630   -2.5510   -0.6510 H   0  0  0  0  0  0
    0.8680   -0.9640   -0.3220 C   0  0  1  0  0  0
    0.9360   -1.5070    0.6350 H   0  0  0  0  0  0
    1.7100   -1.8670   -1.2560 C   0  0  0  0  0  0
    1.2900   -1.8790   -2.2650 H   0  0  0  0  0  0
    1.6500   -2.9000   -0.8890 H   0  0  0  0  0  0
    3.1680   -1.4750   -1.3690 C   0  0  2  0  0  0
    3.6520   -2.1270   -2.1050 H   0  0  0  0  0  0
    3.8330   -1.6770   -0.1300 O   0  0  0  0  0  0
    4.7940   -1.5000   -0.3020 H   0  0  0  0  0  0
    3.2280   -0.0440   -1.7860 C   0  0  2  0  0  0
    2.7560    0.9770   -0.7700 C   0  0  2  0  0  0
    2.4850    1.8730   -1.3480 H   0  0  0  0  0  0
    3.9240    1.4510    0.1520 C   0  0  0  0  0  0
    5.1070    2.0460   -0.5700 C   0  0  0  0  0  0
    4.8330    2.8750   -1.2220 H   0  0  0  0  0  0
    6.3980    1.6720   -0.4800 C   0  0  0  0  0  0
    7.4360    2.3760   -1.2970 C   0  0  0  0  0  0
    6.8840    3.1390   -2.2800 O   0  0  0  0  0  0
    7.8320    3.8160   -3.1070 C   0  0  0  0  0  0
    7.2800    4.3980   -3.8490 H   0  0  0  0  0  0
    8.4650    3.0930   -3.6320 H   0  0  0  0  0  0
    8.4400    4.5020   -2.5100 H   0  0  0  0  0  0
    6.9490    0.6020    0.4410 C   0  0  0  0  0  0
    7.8120    1.0160    0.9800 H   0  0  0  0  0  0
    7.3860   -0.6620   -0.2980 C   0  0  0  0  0  0
    6.2480   -1.4140   -0.7230 O   0  0  0  0  0  0
    6.6140   -2.1840   -1.2020 H   0  0  0  0  0  0
    7.9660   -1.2980    0.3780 H   0  0  0  0  0  0
    8.0020   -0.4370   -1.1740 H   0  0  0  0  0  0
    6.2270    0.3340    1.2170 H   0  0  0  0  0  0
    4.2410    0.6310    0.7970 H   0  0  0  0  0  0
    3.5570    2.2500    0.8060 H   0  0  0  0  0  0
    2.6450    0.1720   -3.0940 O   0  0  0  0  0  0
    4.0550    0.3540   -3.0040 C   0  0  0  0  0  0
    4.4170    1.3660   -3.1190 H   0  0  0  0  0  0
    4.6940   -0.3910   -3.4620 H   0  0  0  0  0  0
    8.6370    2.2340   -1.1070 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 35  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 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 25  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  1  0  0  0
 25 27  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
 30 34  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 55  1  0  0  0
 37 56  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 61  2  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 54  1  0  0  0
 49 50  1  0  0  0
 49 52  1  0  0  0
 49 53  1  0  0  0
 50 51  1  0  0  0
 57 58  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
M  END
> <s_m_entry_id>
211

> <s_m_entry_name>
CamMedNP_druglike.211

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   382.496

> <r_qp_dipole>
     2.486

> <r_qp_SASA>
   585.453

> <r_qp_FOSA>
   490.435

> <r_qp_FISA>
    88.904

> <r_qp_PISA>
     6.114

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1164.328

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     9.100

> <r_qp_dip^2/V>
   0.0053070

> <r_qp_ACxDN^.5/SA>
   0.0269220

> <r_qp_glob>
   0.9142320

> <r_qp_QPpolrz>
    35.364

> <r_qp_QPlogPC16>
    10.564

> <r_qp_QPlogPoct>
    20.506

> <r_qp_QPlogPw>
    13.367

> <r_qp_QPlogPo/w>
     2.146

> <r_qp_QPlogS>
    -2.731

> <r_qp_CIQPlogS>
    -3.195

> <r_qp_QPlogHERG>
    -2.949

> <r_qp_QPPCaco>
  1421.740

> <r_qp_QPlogBB>
    -0.628

> <r_qp_QPPMDCK>
   723.653

> <r_qp_QPlogKp>
    -2.368

> <r_qp_IP(eV)>
    10.205

> <r_qp_EA(eV)>
     0.171

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.162

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.940

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.116

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
3

> <i_qp_#in56>
9

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
3.044523

$$$$
PTA_UDS_295
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
   -2.6160   -1.8840    1.1580 C   0  0  0  0  0  0
   -2.5410   -2.9180    0.7940 H   0  0  0  0  0  0
   -1.5980   -1.5370    1.3570 H   0  0  0  0  0  0
   -3.3160   -0.9730    0.1620 C   0  0  1  0  0  0
   -3.4410    0.0360    0.5790 H   0  0  0  0  0  0
   -2.5940   -0.9130   -1.2000 C   0  0  1  0  0  0
   -2.5820   -1.9070   -1.6660 H   0  0  0  0  0  0
   -3.3200   -0.0590   -2.0920 O   0  0  0  0  0  0
   -4.2340   -0.4250   -2.1220 H   0  0  0  0  0  0
   -4.7220   -1.5160   -0.0310 C   0  0  0  0  0  0
   -5.3760   -2.0900    1.1610 C   0  0  0  0  0  0
   -5.2820   -1.4200   -1.1220 O   0  0  0  0  0  0
   -6.7180   -2.4730    1.1930 C   0  0  0  0  0  0
   -7.5150   -2.3720    0.0790 O   0  0  0  0  0  0
   -8.3950   -2.6920    0.3610 H   0  0  0  0  0  0
   -7.3180   -2.9680    2.3690 C   0  0  0  0  0  0
   -8.6430   -3.2860    2.1920 O   0  0  0  0  0  0
   -9.3660   -3.7980    3.3030 C   0  0  0  0  0  0
  -10.3890   -3.9950    2.9670 H   0  0  0  0  0  0
   -9.4280   -3.0620    4.1100 H   0  0  0  0  0  0
   -8.9490   -4.7510    3.6440 H   0  0  0  0  0  0
   -6.5450   -3.0670    3.5280 C   0  0  0  0  0  0
   -7.0690   -3.5290    4.7020 O   0  0  0  0  0  0
   -6.3830   -3.5120    5.3910 H   0  0  0  0  0  0
   -5.1990   -2.6880    3.5040 C   0  0  0  0  0  0
   -4.5810   -2.7600    4.3960 H   0  0  0  0  0  0
   -4.6160   -2.2180    2.3240 C   0  0  0  0  0  0
   -3.2920   -1.8790    2.4170 O   0  0  0  0  0  0
    1.4450    0.6000   -0.8940 C   0  0  0  0  0  0
    2.4600    0.9770   -0.8140 H   0  0  0  0  0  0
    0.3650    1.4490   -0.6620 C   0  0  0  0  0  0
    0.5370    2.4900   -0.4020 H   0  0  0  0  0  0
   -0.9400    0.9660   -0.7680 C   0  0  0  0  0  0
   -1.7750    1.6420   -0.5960 H   0  0  0  0  0  0
   -1.1830   -0.3750   -1.1070 C   0  0  0  0  0  0
   -0.0860   -1.2190   -1.3410 C   0  0  0  0  0  0
   -0.2390   -2.2610   -1.6110 H   0  0  0  0  0  0
    1.2200   -0.7330   -1.2350 C   0  0  0  0  0  0
    2.0620   -1.3950   -1.4200 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 28  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 35  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  2  0  0  0
 11 27  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 22  2  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
 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
 29 30  1  0  0  0
 29 31  2  0  0  0
 29 38  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
212

> <s_m_entry_name>
CamMedNP_druglike.212

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   316.310

> <r_qp_dipole>
     7.494

> <r_qp_SASA>
   522.552

> <r_qp_FOSA>
   133.214

> <r_qp_FISA>
   136.701

> <r_qp_PISA>
   252.637

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   925.319

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0606980

> <r_qp_ACxDN^.5/SA>
   0.0089940

> <r_qp_glob>
   0.8788140

> <r_qp_QPpolrz>
    29.437

> <r_qp_QPlogPC16>
     9.876

> <r_qp_QPlogPoct>
    14.407

> <r_qp_QPlogPw>
     8.395

> <r_qp_QPlogPo/w>
     2.492

> <r_qp_QPlogS>
    -3.179

> <r_qp_CIQPlogS>
    -4.598

> <r_qp_QPlogHERG>
    -4.698

> <r_qp_QPPCaco>
   500.689

> <r_qp_QPlogBB>
    -0.978

> <r_qp_QPPMDCK>
   234.217

> <r_qp_QPlogKp>
    -2.573

> <r_qp_IP(eV)>
     9.028

> <r_qp_EA(eV)>
     0.661

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.002

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.853

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.454

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.559681

$$$$
ETS_UY_027
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.5220    0.5730    0.0780 C   0  0  0  0  0  0
    0.4850    1.4340   -0.2970 C   0  0  0  0  0  0
    0.7040    2.4010   -0.7440 H   0  0  0  0  0  0
   -0.8420    1.0510   -0.0970 C   0  0  0  0  0  0
   -1.6490    1.7200   -0.3880 H   0  0  0  0  0  0
   -1.1340   -0.1880    0.4760 C   0  0  0  0  0  0
   -2.1720   -0.4700    0.6250 H   0  0  0  0  0  0
   -0.0900   -1.0380    0.8460 C   0  0  0  0  0  0
   -0.3590   -2.2560    1.4090 O   0  0  0  0  0  0
   -1.3200   -2.3700    1.4800 H   0  0  0  0  0  0
    1.2430   -0.6630    0.6500 C   0  0  0  0  0  0
    2.2140   -1.5490    1.0370 O   0  0  0  0  0  0
    3.5300   -1.2030    0.8540 C   0  0  0  0  0  0
    3.9570    0.0000    0.2950 C   0  0  0  0  0  0
    2.9250    0.9590   -0.1250 C   0  0  0  0  0  0
    3.1790    2.0470   -0.6280 O   0  0  0  0  0  0
    4.4600   -2.1600    1.2760 C   0  0  0  0  0  0
    4.0930   -3.0880    1.7080 H   0  0  0  0  0  0
    5.8310   -1.9230    1.1420 C   0  0  0  0  0  0
    6.2800   -0.7240    0.5840 C   0  0  0  0  0  0
    5.3280    0.2290    0.1650 C   0  0  0  0  0  0
    5.8090    1.3940   -0.3780 O   0  0  0  0  0  0
    6.7840    1.3100   -0.3580 H   0  0  0  0  0  0
    6.7020   -2.8860    1.5670 O   0  0  0  0  0  0
    6.2080   -3.6440    1.9240 H   0  0  0  0  0  0
    8.6280   -1.1810    0.7530 C   0  0  0  0  0  0
    9.5710   -0.6820    0.5070 H   0  0  0  0  0  0
    8.6290   -1.3570    1.8330 H   0  0  0  0  0  0
    8.6010   -2.1150    0.1820 H   0  0  0  0  0  0
    7.5730   -0.3110    0.3710 O   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 21  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 24  1  0  0  0
 20 21  2  0  0  0
 20 30  1  0  0  0
 21 22  1  0  0  0
 22 23  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
 26 30  1  0  0  0
M  END
> <s_m_entry_id>
213

> <s_m_entry_name>
CamMedNP_druglike.213

> <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>
-2

> <r_qp_mol_MW>
   274.229

> <r_qp_dipole>
     5.148

> <r_qp_SASA>
   466.604

> <r_qp_FOSA>
    87.819

> <r_qp_FISA>
   165.897

> <r_qp_PISA>
   212.887

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   785.840

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0337260

> <r_qp_ACxDN^.5/SA>
   0.0136390

> <r_qp_glob>
   0.8826180

> <r_qp_QPpolrz>
    24.760

> <r_qp_QPlogPC16>
     8.684

> <r_qp_QPlogPoct>
    13.870

> <r_qp_QPlogPw>
     9.898

> <r_qp_QPlogPo/w>
     1.337

> <r_qp_QPlogS>
    -2.612

> <r_qp_CIQPlogS>
    -3.806

> <r_qp_QPlogHERG>
    -4.447

> <r_qp_QPPCaco>
   264.665

> <r_qp_QPlogBB>
    -1.097

> <r_qp_QPPMDCK>
   117.585

> <r_qp_QPlogKp>
    -3.443

> <r_qp_IP(eV)>
     8.720

> <r_qp_EA(eV)>
     0.642

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.252

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.134

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.008

> <i_qp_#NandO>
6

> <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>
20

> <r_qp_Jm>
0.241557

$$$$
PTA_UDS_127
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.1370    0.0780   -0.6730 C   0  0  1  0  0  0
    0.9750   -0.8690   -1.8860 C   0  0  0  0  0  0
    1.9240   -1.1200   -2.3580 H   0  0  0  0  0  0
    0.3760   -0.4020   -2.6750 H   0  0  0  0  0  0
    0.4860   -1.8110   -1.6280 H   0  0  0  0  0  0
   -0.3100    0.5710   -0.1980 C   0  0  1  0  0  0
   -1.0960    1.3550   -1.2940 C   0  0  0  0  0  0
   -2.0490    2.3870   -0.7350 C   0  0  0  0  0  0
   -1.7000    2.9210    0.1490 H   0  0  0  0  0  0
   -3.2610    2.6910   -1.2370 C   0  0  0  0  0  0
   -1.6150    0.6580   -1.9600 H   0  0  0  0  0  0
   -0.4090    1.9260   -1.9230 H   0  0  0  0  0  0
   -0.1290    1.2770    0.6260 H   0  0  0  0  0  0
   -1.0900   -0.5950    0.4350 C   0  0  2  0  0  0
   -1.7870   -1.4470   -0.4900 O   0  0  0  0  0  0
   -2.6090   -0.6780    0.4010 C   0  0  0  0  0  0
   -3.1260   -1.2050    1.1960 H   0  0  0  0  0  0
   -3.2110    0.1060   -0.0290 H   0  0  0  0  0  0
   -0.3680   -1.3420    1.5320 C   0  0  1  0  0  0
   -1.0840   -2.5180    1.9180 O   0  0  0  0  0  0
   -1.3540   -2.9490    1.0860 H   0  0  0  0  0  0
   -0.3040   -0.6990    2.4170 H   0  0  0  0  0  0
    1.0300   -1.7770    1.1040 C   0  0  0  0  0  0
    0.9630   -2.5770    0.3590 H   0  0  0  0  0  0
    1.5070   -2.2400    1.9740 H   0  0  0  0  0  0
    1.8520   -0.5880    0.5730 C   0  0  1  0  0  0
    1.7980    0.1780    1.3660 H   0  0  0  0  0  0
    3.3970   -0.8830    0.4430 C   0  0  0  0  0  0
    3.7320   -2.1100   -0.4300 C   0  0  0  0  0  0
    3.1560   -2.9920   -0.1320 H   0  0  0  0  0  0
    4.7900   -2.3830   -0.3350 H   0  0  0  0  0  0
    3.5620   -1.9380   -1.4920 H   0  0  0  0  0  0
    3.9790   -1.1960    1.8530 C   0  0  0  0  0  0
    3.7360   -0.4010    2.5670 H   0  0  0  0  0  0
    5.0690   -1.2940    1.8300 H   0  0  0  0  0  0
    3.5980   -2.1390    2.2550 H   0  0  0  0  0  0
    4.1140    0.3950   -0.0810 C   0  0  1  0  0  0
    5.4820    0.1460   -0.3960 O   0  0  0  0  0  0
    5.9660    0.0240    0.4380 H   0  0  0  0  0  0
    4.1000    1.1680    0.7000 H   0  0  0  0  0  0
    3.4680    0.9840   -1.3270 C   0  0  0  0  0  0
    3.6110    0.3200   -2.1870 H   0  0  0  0  0  0
    3.9960    1.9070   -1.6010 H   0  0  0  0  0  0
    1.9920    1.3000   -1.1160 C   0  0  0  0  0  0
    1.6180    1.7200   -2.0560 H   0  0  0  0  0  0
    1.9100    2.0950   -0.3640 H   0  0  0  0  0  0
   -4.0310    3.7170   -0.4960 C   0  0  0  0  0  0
   -4.4920    3.4910    0.6160 O   0  0  0  0  0  0
   -4.2140    4.9100   -1.1290 O   0  0  0  0  0  0
   -3.3180    5.3630   -2.1580 C   0  0  0  0  0  0
   -3.4020    6.4520   -2.2120 H   0  0  0  0  0  0
   -3.6160    4.9480   -3.1230 H   0  0  0  0  0  0
   -2.2790    5.1160   -1.9230 H   0  0  0  0  0  0
   -3.9160    2.1070   -2.4460 C   0  0  0  0  0  0
   -4.6400    2.7980   -2.8880 H   0  0  0  0  0  0
   -4.6050    0.9240   -2.0730 O   0  0  0  0  0  0
   -5.0100    0.5600   -2.8790 H   0  0  0  0  0  0
   -3.1810    1.8600   -3.2190 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 44  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 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 47  1  0  0  0
 10 54  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 23  1  0  0  0
 20 21  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 28  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 37  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  2  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 58  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
214

> <s_m_entry_name>
CamMedNP_druglike.214

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   368.469

> <r_qp_dipole>
     6.130

> <r_qp_SASA>
   599.152

> <r_qp_FOSA>
   415.942

> <r_qp_FISA>
   183.210

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1137.288

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     8.100

> <r_qp_dip^2/V>
   0.0330360

> <r_qp_ACxDN^.5/SA>
   0.0191190

> <r_qp_glob>
   0.8794440

> <r_qp_QPpolrz>
    34.866

> <r_qp_QPlogPC16>
    10.608

> <r_qp_QPlogPoct>
    19.083

> <r_qp_QPlogPw>
    11.771

> <r_qp_QPlogPo/w>
     1.750

> <r_qp_QPlogS>
    -3.298

> <r_qp_CIQPlogS>
    -3.318

> <r_qp_QPlogHERG>
    -3.483

> <r_qp_QPPCaco>
   181.351

> <r_qp_QPlogBB>
    -1.438

> <r_qp_QPPMDCK>
    78.144

> <r_qp_QPlogKp>
    -4.224

> <r_qp_IP(eV)>
    10.538

> <r_qp_EA(eV)>
     0.043

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.085

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.618

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   111.373

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
3

> <i_qp_#in56>
9

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.011069

$$$$
UB_AYI_021
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.0040    0.4970   -0.5050 C   0  0  1  0  0  0
    1.1670    0.2560   -2.0270 C   0  0  0  0  0  0
    0.4610   -0.4740   -2.4210 H   0  0  0  0  0  0
    2.1620   -0.0940   -2.2950 H   0  0  0  0  0  0
    1.0320    1.1790   -2.6010 H   0  0  0  0  0  0
   -0.4730    1.0160   -0.1440 C   0  0  1  0  0  0
   -1.1520    1.8290   -1.2790 C   0  0  0  0  0  0
   -2.3150    2.6830   -0.8350 C   0  0  0  0  0  0
   -2.1820    3.1970    0.1170 H   0  0  0  0  0  0
   -1.4560    1.1530   -2.0840 H   0  0  0  0  0  0
   -0.4200    2.5330   -1.6920 H   0  0  0  0  0  0
   -0.3560    1.7120    0.6990 H   0  0  0  0  0  0
   -1.3400   -0.1270    0.3820 C   0  0  1  0  0  0
   -1.8420   -0.0370    1.8200 C   0  0  0  0  0  0
   -2.7000    0.1980    0.7040 O   0  0  0  0  0  0
   -1.5720    0.8170    2.4280 H   0  0  0  0  0  0
   -1.9940   -0.9490    2.3840 H   0  0  0  0  0  0
   -1.1380   -1.4930   -0.1960 C   0  0  1  0  0  0
   -1.5260   -1.4940   -1.5670 O   0  0  0  0  0  0
   -1.5240   -2.4180   -1.8680 H   0  0  0  0  0  0
   -1.7890   -2.2220    0.3020 H   0  0  0  0  0  0
    0.3230   -1.9460   -0.0490 C   0  0  0  0  0  0
    0.6450   -2.4440   -0.9690 H   0  0  0  0  0  0
    0.3510   -2.7030    0.7430 H   0  0  0  0  0  0
    1.3000   -0.8000    0.3390 C   0  0  1  0  0  0
    1.0260   -0.5210    1.3700 H   0  0  0  0  0  0
    2.8110   -1.2540    0.4780 C   0  0  0  0  0  0
    3.3850   -1.9960   -0.7490 C   0  0  0  0  0  0
    4.3630   -2.4360   -0.5170 H   0  0  0  0  0  0
    3.5510   -1.3440   -1.6060 H   0  0  0  0  0  0
    2.7480   -2.8260   -1.0670 H   0  0  0  0  0  0
    2.9170   -2.2620    1.6590 C   0  0  0  0  0  0
    2.5140   -1.8340    2.5840 H   0  0  0  0  0  0
    3.9550   -2.5490    1.8570 H   0  0  0  0  0  0
    2.3730   -3.1890    1.4510 H   0  0  0  0  0  0
    3.6880   -0.0140    0.8300 C   0  0  1  0  0  0
    5.0820   -0.3190    0.7930 O   0  0  0  0  0  0
    5.2790   -0.9090    1.5390 H   0  0  0  0  0  0
    3.4610    0.3150    1.8530 H   0  0  0  0  0  0
    3.4600    1.1710   -0.1040 C   0  0  0  0  0  0
    3.7990    0.9410   -1.1190 H   0  0  0  0  0  0
    4.0930    2.0080    0.2200 H   0  0  0  0  0  0
    2.0030    1.6140   -0.0910 C   0  0  0  0  0  0
    1.8870    2.4890   -0.7420 H   0  0  0  0  0  0
    1.7730    1.9590    0.9260 H   0  0  0  0  0  0
   -3.4620    2.8680   -1.5180 C   0  0  0  0  0  0
   -4.4130    3.8380   -0.9300 C   0  0  0  0  0  0
   -4.1400    5.0330   -0.8910 O   0  0  0  0  0  0
   -5.6020    3.3610   -0.4720 O   0  0  0  0  0  0
   -5.8510    1.9600   -0.2670 C   0  0  0  0  0  0
   -6.5760    1.8720    0.5480 H   0  0  0  0  0  0
   -4.9520    1.4160    0.0260 H   0  0  0  0  0  0
   -6.3010    1.5370   -1.1680 H   0  0  0  0  0  0
   -3.7840    2.3670   -2.8880 C   0  0  0  0  0  0
   -4.4990    3.0250   -3.3940 H   0  0  0  0  0  0
   -4.3470    1.0680   -2.8020 O   0  0  0  0  0  0
   -4.3980    0.7180   -3.7070 H   0  0  0  0  0  0
   -2.8860    2.3210   -3.5130 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 43  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 12  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 46  2  0  0  0
 13 14  1  0  0  0
 13 15  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 21  1  0  0  0
 18 22  1  0  0  0
 19 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 27  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 36 40  1  0  0  0
 37 38  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 54  1  0  0  0
 47 48  2  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 58  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
215

> <s_m_entry_name>
CamMedNP_druglike.215

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   368.469

> <r_qp_dipole>
     9.374

> <r_qp_SASA>
   588.821

> <r_qp_FOSA>
   425.193

> <r_qp_FISA>
   160.034

> <r_qp_PISA>
     3.594

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1136.933

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     8.100

> <r_qp_dip^2/V>
   0.0772900

> <r_qp_ACxDN^.5/SA>
   0.0194540

> <r_qp_glob>
   0.8946880

> <r_qp_QPpolrz>
    34.886

> <r_qp_QPlogPC16>
    10.514

> <r_qp_QPlogPoct>
    19.638

> <r_qp_QPlogPw>
    11.613

> <r_qp_QPlogPo/w>
     1.928

> <r_qp_QPlogS>
    -3.136

> <r_qp_CIQPlogS>
    -3.318

> <r_qp_QPlogHERG>
    -3.253

> <r_qp_QPPCaco>
   300.813

> <r_qp_QPlogBB>
    -1.191

> <r_qp_QPPMDCK>
   135.036

> <r_qp_QPlogKp>
    -3.784

> <r_qp_IP(eV)>
    10.064

> <r_qp_EA(eV)>
    -0.472

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.071

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.589

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.868

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
3

> <i_qp_#in56>
9

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.044274

$$$$
LBS_UY_064_1
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    1.0650    0.1620    0.1200 C   0  0  2  0  0  0
    0.9280    0.0550    1.6590 C   0  0  0  0  0  0
    1.6790   -0.5890    2.1150 H   0  0  0  0  0  0
   -0.0400   -0.3280    1.9740 H   0  0  0  0  0  0
    1.0290    1.0350    2.1380 H   0  0  0  0  0  0
    0.0270    1.2250   -0.3930 C   0  0  0  0  0  0
    0.4980    1.9140   -1.1050 H   0  0  0  0  0  0
   -0.3040    1.8570    0.4410 H   0  0  0  0  0  0
   -1.2130    0.6650   -1.0960 C   0  0  0  0  0  0
   -0.9870    0.4770   -2.1530 H   0  0  0  0  0  0
   -1.9920    1.4380   -1.0790 H   0  0  0  0  0  0
   -1.7340   -0.6060   -0.4400 C   0  0  2  0  0  0
   -2.1010   -0.2670    0.8950 O   0  0  0  0  0  0
   -2.6210   -1.0020    1.2590 H   0  0  0  0  0  0
   -2.6640   -0.8990   -0.9420 H   0  0  0  0  0  0
   -0.6860   -1.7650   -0.5200 C   0  0  0  0  0  0
   -0.9850   -2.5440   -1.8370 C   0  0  0  0  0  0
   -0.8970   -1.8990   -2.7180 H   0  0  0  0  0  0
   -2.0040   -2.9510   -1.8310 H   0  0  0  0  0  0
   -0.3040   -3.3900   -1.9750 H   0  0  0  0  0  0
    5.7680   -0.8920    0.0570 H   0  0  0  0  0  0
    5.3810    0.8000    0.5420 H   0  0  0  0  0  0
    3.8570    2.8880   -0.2740 C   0  0  0  0  0  0
   -0.8950   -2.7800    0.6220 C   0  0  0  0  0  0
   -1.9480   -3.0810    0.6860 H   0  0  0  0  0  0
   -0.6100   -2.3810    1.5970 H   0  0  0  0  0  0
   -0.3250   -3.7000    0.4570 H   0  0  0  0  0  0
    0.7960   -1.2000   -0.6320 C   0  0  2  0  0  0
    0.8990   -0.9210   -1.6940 H   0  0  0  0  0  0
    1.9160   -2.2570   -0.4430 C   0  0  2  0  0  0
    1.7160   -3.1200   -1.0860 H   0  0  0  0  0  0
    1.9870   -2.7670    0.8860 O   0  0  0  0  0  0
    2.6560   -2.2470    1.3720 H   0  0  0  0  0  0
    3.2770   -1.6880   -0.8520 C   0  0  0  0  0  0
    3.5690   -0.4250   -0.0860 C   0  0  2  0  0  0
    3.2890   -1.4670   -1.9260 H   0  0  0  0  0  0
    4.0550   -2.4390   -0.6660 H   0  0  0  0  0  0
    4.9990   -0.1940    0.3680 C   0  0  0  0  0  0
    3.9920   -0.6780    1.2650 O   0  0  0  0  0  0
    2.5300    0.6890   -0.2430 C   0  0  2  0  0  0
    2.5140    0.9020   -1.3230 H   0  0  0  0  0  0
    2.8780    2.0220    0.4790 C   0  0  0  0  0  0
    3.7100    2.9320   -1.3540 H   0  0  0  0  0  0
    4.8210    3.6460    0.2680 C   0  0  0  0  0  0
    5.6720    4.5050   -0.5790 C   0  0  0  0  0  0
    5.5210    4.7370   -1.7680 O   0  0  0  0  0  0
    5.2490    3.8520    1.6780 C   0  0  2  0  0  0
    6.6450    4.3970    1.4790 C   0  0  0  0  0  0
    6.6510    5.0410    0.2050 O   0  0  0  0  0  0
    7.4190    3.6200    1.4940 H   0  0  0  0  0  0
    6.8950    5.1310    2.2530 H   0  0  0  0  0  0
    5.2760    2.6580    2.4340 O   0  0  0  0  0  0
    5.4460    2.8940    3.3620 H   0  0  0  0  0  0
    4.5940    4.5860    2.1600 H   0  0  0  0  0  0
    1.9750    2.6370    0.5740 H   0  0  0  0  0  0
    3.2120    1.8210    1.4990 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  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 15  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 21 38  1  0  0  0
 22 38  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 23 44  2  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
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 34  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 35 38  1  0  0  0
 35 39  1  0  0  0
 35 40  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
 44 45  1  0  0  0
 44 47  1  0  0  0
 45 46  2  0  0  0
 45 49  1  0  0  0
 47 48  1  0  0  0
 47 52  1  0  0  0
 47 54  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
216

> <s_m_entry_name>
CamMedNP_druglike.216

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   366.453

> <r_qp_dipole>
     2.233

> <r_qp_SASA>
   549.682

> <r_qp_FOSA>
   407.018

> <r_qp_FISA>
   137.389

> <r_qp_PISA>
     5.275

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1068.934

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     9.100

> <r_qp_dip^2/V>
   0.0046630

> <r_qp_ACxDN^.5/SA>
   0.0234120

> <r_qp_glob>
   0.9197870

> <r_qp_QPpolrz>
    32.823

> <r_qp_QPlogPC16>
     9.876

> <r_qp_QPlogPoct>
    18.431

> <r_qp_QPlogPw>
    12.581

> <r_qp_QPlogPo/w>
     1.331

> <r_qp_QPlogS>
    -2.429

> <r_qp_CIQPlogS>
    -3.081

> <r_qp_QPlogHERG>
    -2.855

> <r_qp_QPPCaco>
   493.217

> <r_qp_QPlogBB>
    -0.881

> <r_qp_QPPMDCK>
   230.442

> <r_qp_QPlogKp>
    -3.457

> <r_qp_IP(eV)>
    10.441

> <r_qp_EA(eV)>
     0.303

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.322

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.940

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.239

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
3

> <i_qp_#in56>
14

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.476284

$$$$
OTH_AS_004_1
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    1.3140    1.5350   -0.1730 C   0  0  0  0  0  0
    0.2290    2.4140   -0.2080 C   0  0  0  0  0  0
   -1.0750    1.9320   -0.4080 C   0  0  0  0  0  0
   -2.2410    2.8990   -0.4800 C   0  0  0  0  0  0
   -2.4300    3.4550   -1.8670 C   0  0  0  0  0  0
   -1.6210    4.1140   -2.1830 H   0  0  0  0  0  0
   -3.4510    3.2480   -2.7220 C   0  0  0  0  0  0
   -4.6440    2.3740   -2.4570 C   0  0  0  0  0  0
   -4.6460    1.9190   -1.4650 H   0  0  0  0  0  0
   -4.6840    1.5610   -3.1900 H   0  0  0  0  0  0
   -5.5650    2.9600   -2.5450 H   0  0  0  0  0  0
   -3.4550    3.9040   -4.0780 C   0  0  0  0  0  0
   -3.4770    3.1450   -4.8660 H   0  0  0  0  0  0
   -2.5700    4.5280   -4.2430 H   0  0  0  0  0  0
   -4.3370    4.5440   -4.1860 H   0  0  0  0  0  0
   -2.0680    3.7370    0.2080 H   0  0  0  0  0  0
   -3.1460    2.4270   -0.0880 H   0  0  0  0  0  0
   -1.2690    0.5440   -0.5840 C   0  0  0  0  0  0
    0.4200    3.7670   -0.0520 O   0  0  0  0  0  0
   -2.5640    0.1370   -0.7830 O   0  0  0  0  0  0
   -2.7880   -1.2390   -1.0610 C   0  0  0  0  0  0
   -2.5150   -1.8630   -0.2040 H   0  0  0  0  0  0
   -2.2590   -1.5530   -1.9670 H   0  0  0  0  0  0
   -3.8600   -1.3720   -1.2400 H   0  0  0  0  0  0
    1.3900    3.9170    0.0800 H   0  0  0  0  0  0
   -0.1690   -0.3250   -0.5420 C   0  0  0  0  0  0
   -0.2820   -1.3980   -0.6660 H   0  0  0  0  0  0
    1.1180    0.1750   -0.3380 C   0  0  0  0  0  0
    2.1480   -0.7300   -0.3120 O   0  0  0  0  0  0
    3.4370   -0.2580   -0.1170 C   0  0  0  0  0  0
    3.7600    1.0360    0.0490 C   0  0  0  0  0  0
    2.6740    2.0300    0.0340 C   0  0  0  0  0  0
    2.8530    3.2360    0.1890 O   0  0  0  0  0  0
    4.4740   -1.3510   -0.0900 C   0  0  0  0  0  0
    4.6040   -1.7180   -1.1160 H   0  0  0  0  0  0
    4.0950   -2.1850    0.5140 H   0  0  0  0  0  0
    5.8330   -0.9020    0.4690 C   0  0  2  0  0  0
    6.5820   -1.6510    0.1860 H   0  0  0  0  0  0
    5.7640   -0.8830    1.8960 O   0  0  0  0  0  0
    6.2340    0.4790   -0.0660 C   0  0  1  0  0  0
    7.1750    0.8060    0.3910 H   0  0  0  0  0  0
    6.4400    0.4240   -1.4780 O   0  0  0  0  0  0
    7.2260   -0.1240   -1.6460 H   0  0  0  0  0  0
    6.6620   -0.7350    2.2400 H   0  0  0  0  0  0
    5.1630    1.5370    0.2420 C   0  0  0  0  0  0
    5.3310    2.4100   -0.4000 H   0  0  0  0  0  0
    5.2660    1.8640    1.2840 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 18  2  0  0  0
  4  5  1  0  0  0
  4 16  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 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  1  0  0  0
 12 15  1  0  0  0
 18 20  1  0  0  0
 18 26  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
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 45  1  0  0  0
 32 33  2  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
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 45  1  0  0  0
 42 43  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
M  END
> <s_m_entry_id>
217

> <s_m_entry_name>
CamMedNP_druglike.217

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   346.379

> <r_qp_dipole>
     8.150

> <r_qp_SASA>
   611.152

> <r_qp_FOSA>
   393.808

> <r_qp_FISA>
   149.338

> <r_qp_PISA>
    68.006

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1080.569

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0614700

> <r_qp_ACxDN^.5/SA>
   0.0148100

> <r_qp_glob>
   0.8332660

> <r_qp_QPpolrz>
    33.887

> <r_qp_QPlogPC16>
    10.227

> <r_qp_QPlogPoct>
    18.006

> <r_qp_QPlogPw>
    10.578

> <r_qp_QPlogPo/w>
     2.331

> <r_qp_QPlogS>
    -4.148

> <r_qp_CIQPlogS>
    -4.269

> <r_qp_QPlogHERG>
    -4.554

> <r_qp_QPPCaco>
   379.950

> <r_qp_QPlogBB>
    -1.232

> <r_qp_QPPMDCK>
   173.814

> <r_qp_QPlogKp>
    -3.456

> <r_qp_IP(eV)>
     8.904

> <r_qp_EA(eV)>
     0.497

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.061

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.767

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.816

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00862

$$$$
UB_AYI_011
                    3D
 Structure written by MMmdl.
 49 53  0  0  1  0            999 V2000
    0.5700    0.1450   -0.0400 C   0  0  0  0  0  0
   -0.6640    0.7390    0.2090 C   0  0  0  0  0  0
   -0.7390    1.6460    0.8030 H   0  0  0  0  0  0
   -1.8170    0.1540   -0.3200 C   0  0  0  0  0  0
   -2.7880    0.6050   -0.1330 H   0  0  0  0  0  0
   -1.7290   -1.0110   -1.0930 C   0  0  0  0  0  0
   -2.6320   -1.4570   -1.5030 H   0  0  0  0  0  0
   -0.4340   -2.4970   -1.9550 H   0  0  0  0  0  0
   -0.4870   -1.6000   -1.3480 C   0  0  0  0  0  0
    0.6490   -1.0120   -0.8110 C   0  0  0  0  0  0
    1.9830   -1.4050   -0.9540 N   0  0  0  0  0  0
    2.8680   -0.4910   -0.1920 C   0  0  2  0  0  0
    3.3090   -1.1170    0.5980 H   0  0  0  0  0  0
    1.9400    0.5960    0.4460 C   0  0  1  0  0  0
    3.1860    1.1810    2.6790 C   0  0  0  0  0  0
    4.4140    0.8710    1.9620 N   0  0  0  0  0  0
    5.1020    0.4800    2.6080 H   0  0  0  0  0  0
    5.0070    2.0360    1.3090 C   0  0  0  0  0  0
    4.3250    2.8870    1.2100 H   0  0  0  0  0  0
    5.8050    2.4170    1.9600 H   0  0  0  0  0  0
    3.2580    0.7850    3.7000 H   0  0  0  0  0  0
    3.0230    2.2580    2.8010 H   0  0  0  0  0  0
    1.9130   -0.5240    2.3170 H   0  0  0  0  0  0
    1.0800    1.0060    2.4230 H   0  0  0  0  0  0
    2.4570   -2.4800   -1.6860 C   0  0  0  0  0  0
    1.7720   -3.3780   -2.1730 O   0  0  0  0  0  0
    3.9720   -2.4800   -1.8660 C   0  0  0  0  0  0
    4.1900   -2.9630   -2.8250 H   0  0  0  0  0  0
    4.4400   -3.0660   -1.0680 H   0  0  0  0  0  0
    7.2110    0.8300   -2.4660 O   0  0  0  0  0  0
    7.9300    0.5830   -3.0800 H   0  0  0  0  0  0
    4.4470    1.3520   -1.1500 C   0  0  2  0  0  0
    4.9710    1.6420   -2.4560 O   0  0  0  0  0  0
    5.8770    1.2520   -2.5020 H   0  0  0  0  0  0
    7.4460    1.9110    0.6940 H   0  0  0  0  0  0
    7.8440    1.3160   -1.2970 C   0  0  0  0  0  0
    8.5400    0.5480   -0.9430 H   0  0  0  0  0  0
    6.8770    1.6450   -0.2000 C   0  0  0  0  0  0
    8.4180    2.2110   -1.5590 H   0  0  0  0  0  0
    5.5240    1.6550   -0.0730 C   0  0  0  0  0  0
    4.5180   -1.0810   -1.8950 C   0  0  0  0  0  0
    5.3370   -0.8920   -2.5810 H   0  0  0  0  0  0
    3.9980   -0.0990   -1.1250 C   0  0  0  0  0  0
    3.2010    2.2540   -1.1410 C   0  0  0  0  0  0
    3.5100    3.3080   -1.1170 H   0  0  0  0  0  0
    2.2310    2.0170   -0.0150 C   0  0  0  0  0  0
    1.9740    0.5280    2.0010 C   0  0  0  0  0  0
    2.6300    2.1330   -2.0730 H   0  0  0  0  0  0
    1.6370    2.9800    0.4840 O   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  9  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 43  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 15 22  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 40  1  0  0  0
 23 47  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 41  1  0  0  0
 30 31  1  0  0  0
 30 36  1  0  0  0
 32 33  1  0  0  0
 32 40  1  0  0  0
 32 43  1  0  0  0
 32 44  1  0  0  0
 33 34  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 38 40  2  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 48  1  0  0  0
 46 49  2  0  0  0
M  END
> <s_m_entry_id>
218

> <s_m_entry_name>
CamMedNP_druglike.218

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   366.416

> <r_qp_dipole>
     9.736

> <r_qp_SASA>
   538.369

> <r_qp_FOSA>
   246.525

> <r_qp_FISA>
   128.610

> <r_qp_PISA>
   163.234

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1036.037

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     8.950

> <r_qp_dip^2/V>
   0.0914880

> <r_qp_ACxDN^.5/SA>
   0.0287940

> <r_qp_glob>
   0.9197470

> <r_qp_QPpolrz>
    34.941

> <r_qp_QPlogPC16>
    10.866

> <r_qp_QPlogPoct>
    22.034

> <r_qp_QPlogPw>
    15.548

> <r_qp_QPlogPo/w>
     0.847

> <r_qp_QPlogS>
    -1.699

> <r_qp_CIQPlogS>
    -2.516

> <r_qp_QPlogHERG>
    -4.335

> <r_qp_QPPCaco>
   149.002

> <r_qp_QPlogBB>
    -0.232

> <r_qp_QPPMDCK>
    69.912

> <r_qp_QPlogKp>
    -5.089

> <r_qp_IP(eV)>
     8.497

> <r_qp_EA(eV)>
    -0.176

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.201

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    70.802

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.720

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.059706

$$$$
ZTF_UY_132_1
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    0.7940    0.7100   -0.9920 C   0  0  1  0  0  0
    1.5400    0.3840   -2.1650 O   0  0  0  0  0  0
    1.5410    1.1680   -2.7410 H   0  0  0  0  0  0
    1.2890    1.5770   -0.5380 H   0  0  0  0  0  0
   -0.6230    1.0860   -1.4110 C   0  0  0  0  0  0
   -1.6620    0.8450   -0.3210 C   0  0  2  0  0  0
   -1.5840    1.6430    0.4300 H   0  0  0  0  0  0
   -1.5920   -0.5540    0.3690 C   0  0  2  0  0  0
   -1.6430   -0.3080    1.7850 O   0  0  0  0  0  0
   -1.8790   -1.1470    2.2230 H   0  0  0  0  0  0
   -0.8980    0.5710   -2.3400 H   0  0  0  0  0  0
   -0.6330    2.1470   -1.7000 H   0  0  0  0  0  0
   -0.4740   -2.1440   -1.3460 C   0  0  0  0  0  0
   -0.7920   -1.4970   -2.1650 H   0  0  0  0  0  0
   -1.2070   -2.9560   -1.2830 H   0  0  0  0  0  0
    0.4790   -2.5970   -1.6400 H   0  0  0  0  0  0
   -0.3380   -1.4080    0.0070 C   0  0  0  0  0  0
   -0.0550   -2.5010    1.0690 C   0  0  0  0  0  0
   -0.9100   -3.1740    1.1900 H   0  0  0  0  0  0
    0.1770   -2.0700    2.0490 H   0  0  0  0  0  0
    0.8060   -3.1150    0.7800 H   0  0  0  0  0  0
    0.8920   -0.4630   -0.0110 C   0  0  0  0  0  0
    1.8060   -1.0390   -0.2060 H   0  0  0  0  0  0
    1.0090   -0.0410    0.9970 H   0  0  0  0  0  0
   -3.0550    0.8780   -0.9060 C   0  0  0  0  0  0
   -3.7510   -0.2890   -0.7160 C   0  0  0  0  0  0
   -2.9370   -1.2100    0.0360 C   0  0  0  0  0  0
   -3.3100   -2.3120    0.4050 O   0  0  0  0  0  0
   -3.5520    1.9390   -1.5600 N   0  0  0  0  0  0
   -4.8020    1.7890   -2.0320 C   0  0  0  0  0  0
   -5.3540    2.8400   -2.7110 N   0  0  0  0  0  0
   -6.2880    2.7360   -3.0710 H   0  0  0  0  0  0
   -4.8070    3.6770   -2.8230 H   0  0  0  0  0  0
   -5.5520    0.6740   -1.8900 N   0  0  0  0  0  0
   -5.0160   -0.3760   -1.2200 C   0  0  0  0  0  0
   -5.8630   -1.5980   -1.0640 C   0  0  0  0  0  0
   -6.8330   -1.4620   -1.5530 H   0  0  0  0  0  0
   -6.0470   -1.8030   -0.0050 H   0  0  0  0  0  0
   -5.3740   -2.4630   -1.5230 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 25  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 13 17  1  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
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 35  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
219

> <s_m_entry_name>
CamMedNP_druglike.219

> <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>
-2

> <r_qp_mol_MW>
   277.322

> <r_qp_dipole>
     4.414

> <r_qp_SASA>
   483.508

> <r_qp_FOSA>
   276.004

> <r_qp_FISA>
   185.389

> <r_qp_PISA>
    22.115

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   860.286

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.950

> <r_qp_dip^2/V>
   0.0226500

> <r_qp_ACxDN^.5/SA>
   0.0287480

> <r_qp_glob>
   0.9047380

> <r_qp_QPpolrz>
    26.560

> <r_qp_QPlogPC16>
     8.804

> <r_qp_QPlogPoct>
    18.477

> <r_qp_QPlogPw>
    14.337

> <r_qp_QPlogPo/w>
     0.341

> <r_qp_QPlogS>
    -2.520

> <r_qp_CIQPlogS>
    -2.535

> <r_qp_QPlogHERG>
    -3.179

> <r_qp_QPPCaco>
   172.923

> <r_qp_QPlogBB>
    -1.127

> <r_qp_QPPMDCK>
    74.226

> <r_qp_QPlogKp>
    -4.570

> <r_qp_IP(eV)>
     9.140

> <r_qp_EA(eV)>
     0.588

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.363

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    68.998

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.833

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.022551

$$$$
BNG_UY_005
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.2730    0.5640    0.5930 C   0  0  0  0  0  0
    2.1300    1.0600    1.0380 H   0  0  0  0  0  0
    0.0060    1.1110    0.6970 C   0  0  0  0  0  0
   -1.0870    0.4810    0.1310 C   0  0  0  0  0  0
   -0.9720   -0.7070   -0.5650 C   0  0  0  0  0  0
   -1.8520   -1.1620   -1.0040 H   0  0  0  0  0  0
    0.3010   -1.2700   -0.6860 C   0  0  0  0  0  0
    0.4640   -2.4200   -1.4090 O   0  0  0  0  0  0
   -0.3850   -2.6750   -1.8090 H   0  0  0  0  0  0
    1.4190   -0.6490   -0.0970 C   0  0  0  0  0  0
    2.7830   -1.2080   -0.2010 C   0  0  0  0  0  0
    2.9470   -2.6540    0.0670 C   0  0  0  0  0  0
    2.1630   -3.1160    0.6590 H   0  0  0  0  0  0
    3.9640   -3.4100   -0.3510 C   0  0  0  0  0  0
    3.9900   -4.4590   -0.0640 H   0  0  0  0  0  0
    5.0640   -2.9930   -1.2170 C   0  0  0  0  0  0
    3.7210   -0.4480   -0.4130 O   0  0  0  0  0  0
    6.3750   -2.9730   -0.7200 C   0  0  0  0  0  0
    6.5550   -3.2480    0.3170 H   0  0  0  0  0  0
    7.4570   -2.6000   -1.5400 C   0  0  0  0  0  0
    8.8560   -2.6130   -0.9640 C   0  0  0  0  0  0
    9.3930   -1.2280   -0.7200 C   0  0  0  0  0  0
    8.7340   -0.6020   -0.1160 H   0  0  0  0  0  0
   10.5560   -0.6950   -1.1460 C   0  0  0  0  0  0
   10.9120    0.7290   -0.8020 C   0  0  0  0  0  0
   11.8400    0.7580   -0.2210 H   0  0  0  0  0  0
   10.1350    1.2230   -0.2100 H   0  0  0  0  0  0
   11.0550    1.3140   -1.7160 H   0  0  0  0  0  0
   11.6000   -1.4070   -1.9610 C   0  0  0  0  0  0
   11.3610   -2.4530   -2.1610 H   0  0  0  0  0  0
   12.5620   -1.3900   -1.4380 H   0  0  0  0  0  0
   11.7250   -0.9070   -2.9280 H   0  0  0  0  0  0
    9.4900   -3.2070   -1.6290 H   0  0  0  0  0  0
    8.8580   -3.1470   -0.0060 H   0  0  0  0  0  0
    7.1850   -2.2420   -2.8680 C   0  0  0  0  0  0
    8.1570   -1.8410   -3.7420 O   0  0  0  0  0  0
    8.9350   -1.5660   -3.2310 H   0  0  0  0  0  0
    5.8870   -2.2780   -3.3760 C   0  0  0  0  0  0
    5.7020   -2.0030   -4.4100 H   0  0  0  0  0  0
    4.8280   -2.6540   -2.5520 C   0  0  0  0  0  0
    3.8200   -2.6740   -2.9580 H   0  0  0  0  0  0
   -0.4260    2.3420    1.3930 C   0  0  0  0  0  0
    0.1500    3.2220    1.0970 H   0  0  0  0  0  0
   -0.3430    2.2100    2.4780 H   0  0  0  0  0  0
   -1.9080    2.3940    0.9650 C   0  0  1  0  0  0
   -2.2770    3.6030    0.0630 C   0  0  0  0  0  0
   -3.7880    3.6300   -0.2100 C   0  0  0  0  0  0
   -4.0670    4.5340   -0.7640 H   0  0  0  0  0  0
   -4.3540    3.6590    0.7280 H   0  0  0  0  0  0
   -4.1160    2.7580   -0.7840 H   0  0  0  0  0  0
   -1.5320    3.6040   -1.2760 C   0  0  0  0  0  0
   -0.4480    3.6600   -1.1340 H   0  0  0  0  0  0
   -1.8020    4.4890   -1.8660 H   0  0  0  0  0  0
   -1.7620    2.7170   -1.8740 H   0  0  0  0  0  0
   -1.9270    4.8170    0.7410 O   0  0  0  0  0  0
   -2.5320    4.9350    1.4940 H   0  0  0  0  0  0
   -2.5100    2.4640    1.8820 H   0  0  0  0  0  0
   -2.2700    1.1440    0.3160 O   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 42  1  0  0  0
  4  5  2  0  0  0
  4 58  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 17  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 18  2  0  0  0
 16 40  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 35  2  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 57  1  0  0  0
 45 58  1  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 46 55  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
220

> <s_m_entry_name>
CamMedNP_druglike.220

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   408.493

> <r_qp_dipole>
     4.350

> <r_qp_SASA>
   749.698

> <r_qp_FOSA>
   428.911

> <r_qp_FISA>
   130.105

> <r_qp_PISA>
   190.682

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1347.772

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0140370

> <r_qp_ACxDN^.5/SA>
   0.0075460

> <r_qp_glob>
   0.7870880

> <r_qp_QPpolrz>
    43.184

> <r_qp_QPlogPC16>
    13.549

> <r_qp_QPlogPoct>
    19.174

> <r_qp_QPlogPw>
     8.369

> <r_qp_QPlogPo/w>
     5.198

> <r_qp_QPlogS>
    -6.653

> <r_qp_CIQPlogS>
    -6.590

> <r_qp_QPlogHERG>
    -5.886

> <r_qp_QPPCaco>
   578.254

> <r_qp_QPlogBB>
    -1.439

> <r_qp_QPPMDCK>
   273.671

> <r_qp_QPlogKp>
    -2.286

> <r_qp_IP(eV)>
     8.792

> <r_qp_EA(eV)>
     0.266

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.994

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    93.858

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.505

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000471

$$$$
BNG_UY_005_1
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.2730    0.5640    0.5930 C   0  0  0  0  0  0
    2.1300    1.0600    1.0380 H   0  0  0  0  0  0
    0.0060    1.1110    0.6970 C   0  0  0  0  0  0
   -1.0870    0.4810    0.1310 C   0  0  0  0  0  0
   -0.9720   -0.7070   -0.5650 C   0  0  0  0  0  0
   -1.8520   -1.1620   -1.0040 H   0  0  0  0  0  0
    0.3010   -1.2700   -0.6860 C   0  0  0  0  0  0
    0.4640   -2.4200   -1.4090 O   0  0  0  0  0  0
   -0.3850   -2.6750   -1.8090 H   0  0  0  0  0  0
    1.4190   -0.6490   -0.0970 C   0  0  0  0  0  0
    2.7830   -1.2080   -0.2010 C   0  0  0  0  0  0
    2.9470   -2.6540    0.0670 C   0  0  0  0  0  0
    2.1630   -3.1160    0.6590 H   0  0  0  0  0  0
    3.9640   -3.4100   -0.3510 C   0  0  0  0  0  0
    3.9900   -4.4590   -0.0640 H   0  0  0  0  0  0
    5.0640   -2.9930   -1.2170 C   0  0  0  0  0  0
    3.7210   -0.4480   -0.4130 O   0  0  0  0  0  0
    6.3750   -2.9730   -0.7200 C   0  0  0  0  0  0
    6.5550   -3.2480    0.3170 H   0  0  0  0  0  0
    7.4570   -2.6000   -1.5400 C   0  0  0  0  0  0
    8.8560   -2.6130   -0.9640 C   0  0  0  0  0  0
    9.3930   -1.2280   -0.7200 C   0  0  0  0  0  0
    8.7340   -0.6020   -0.1160 H   0  0  0  0  0  0
   10.5560   -0.6950   -1.1460 C   0  0  0  0  0  0
   10.9120    0.7290   -0.8020 C   0  0  0  0  0  0
   11.8400    0.7580   -0.2210 H   0  0  0  0  0  0
   10.1350    1.2230   -0.2100 H   0  0  0  0  0  0
   11.0550    1.3140   -1.7160 H   0  0  0  0  0  0
   11.6000   -1.4070   -1.9610 C   0  0  0  0  0  0
   11.3610   -2.4530   -2.1610 H   0  0  0  0  0  0
   12.5620   -1.3900   -1.4380 H   0  0  0  0  0  0
   11.7250   -0.9070   -2.9280 H   0  0  0  0  0  0
    9.4900   -3.2070   -1.6290 H   0  0  0  0  0  0
    8.8580   -3.1470   -0.0060 H   0  0  0  0  0  0
    7.1850   -2.2420   -2.8680 C   0  0  0  0  0  0
    8.1570   -1.8410   -3.7420 O   0  0  0  0  0  0
    8.9350   -1.5660   -3.2310 H   0  0  0  0  0  0
    5.8870   -2.2780   -3.3760 C   0  0  0  0  0  0
    5.7020   -2.0030   -4.4100 H   0  0  0  0  0  0
    4.8280   -2.6540   -2.5520 C   0  0  0  0  0  0
    3.8200   -2.6740   -2.9580 H   0  0  0  0  0  0
   -0.4260    2.3420    1.3930 C   0  0  0  0  0  0
    0.1500    3.2220    1.0970 H   0  0  0  0  0  0
   -0.3430    2.2100    2.4780 H   0  0  0  0  0  0
   -1.9080    2.3940    0.9650 C   0  0  1  0  0  0
   -2.2770    3.6030    0.0630 C   0  0  0  0  0  0
   -3.7880    3.6300   -0.2100 C   0  0  0  0  0  0
   -4.0670    4.5340   -0.7640 H   0  0  0  0  0  0
   -4.3540    3.6590    0.7280 H   0  0  0  0  0  0
   -4.1160    2.7580   -0.7840 H   0  0  0  0  0  0
   -1.5320    3.6040   -1.2760 C   0  0  0  0  0  0
   -0.4480    3.6600   -1.1340 H   0  0  0  0  0  0
   -1.8020    4.4890   -1.8660 H   0  0  0  0  0  0
   -1.7620    2.7170   -1.8740 H   0  0  0  0  0  0
   -1.9270    4.8170    0.7410 O   0  0  0  0  0  0
   -2.5320    4.9350    1.4940 H   0  0  0  0  0  0
   -2.5100    2.4640    1.8820 H   0  0  0  0  0  0
   -2.2700    1.1440    0.3160 O   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 42  1  0  0  0
  4  5  2  0  0  0
  4 58  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 17  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 18  2  0  0  0
 16 40  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 35  2  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 57  1  0  0  0
 45 58  1  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 46 55  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
221

> <s_m_entry_name>
CamMedNP_druglike.221

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   408.493

> <r_qp_dipole>
     4.350

> <r_qp_SASA>
   749.698

> <r_qp_FOSA>
   428.911

> <r_qp_FISA>
   130.105

> <r_qp_PISA>
   190.682

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1347.772

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0140370

> <r_qp_ACxDN^.5/SA>
   0.0075460

> <r_qp_glob>
   0.7870880

> <r_qp_QPpolrz>
    43.184

> <r_qp_QPlogPC16>
    13.549

> <r_qp_QPlogPoct>
    19.174

> <r_qp_QPlogPw>
     8.369

> <r_qp_QPlogPo/w>
     5.198

> <r_qp_QPlogS>
    -6.653

> <r_qp_CIQPlogS>
    -6.590

> <r_qp_QPlogHERG>
    -5.886

> <r_qp_QPPCaco>
   578.254

> <r_qp_QPlogBB>
    -1.439

> <r_qp_QPPMDCK>
   273.671

> <r_qp_QPlogKp>
    -2.286

> <r_qp_IP(eV)>
     8.792

> <r_qp_EA(eV)>
     0.266

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.994

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    93.858

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.505

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000471

$$$$
BNG_UY_XX08
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.3100    1.2770    1.1120 C   0  0  0  0  0  0
    0.1500    2.0330    1.3660 C   0  0  0  0  0  0
   -1.0860    1.4770    1.0120 C   0  0  0  0  0  0
   -1.1690    0.1980    0.4550 C   0  0  0  0  0  0
   -0.0100   -0.5430    0.2260 C   0  0  0  0  0  0
    1.2380   -0.0010    0.5340 C   0  0  0  0  0  0
    2.2850    1.6890    1.3700 H   0  0  0  0  0  0
    0.3060    3.4040    1.9830 C   0  0  0  0  0  0
   -2.2810    2.1190    1.1840 O   0  0  0  0  0  0
   -2.1490   -0.2010    0.2110 H   0  0  0  0  0  0
   -0.1130   -1.8110   -0.2730 O   0  0  0  0  0  0
   -1.0510   -2.0680   -0.3100 H   0  0  0  0  0  0
   -2.1360    3.0200    1.5120 H   0  0  0  0  0  0
    0.3770    4.4940    0.9490 C   0  0  0  0  0  0
    1.1780    3.4060    2.6460 H   0  0  0  0  0  0
   -0.5330    3.6090    2.6590 H   0  0  0  0  0  0
    1.4430    5.2450    0.6080 C   0  0  0  0  0  0
    1.3160    6.3210   -0.4410 C   0  0  0  0  0  0
    1.5800    7.2950   -0.0180 H   0  0  0  0  0  0
    0.2990    6.3970   -0.8400 H   0  0  0  0  0  0
    1.9870    6.1120   -1.2810 H   0  0  0  0  0  0
   -0.5660    4.6930    0.4400 H   0  0  0  0  0  0
    2.8250    5.1130    1.1860 C   0  0  0  0  0  0
    2.9320    4.2760    1.8790 H   0  0  0  0  0  0
    3.0970    6.0280    1.7230 H   0  0  0  0  0  0
    3.5540    4.9560    0.3830 H   0  0  0  0  0  0
    2.5140   -0.7200    0.3310 C   0  0  0  0  0  0
    2.6960   -1.4830   -0.9270 C   0  0  0  0  0  0
    3.4000   -0.6190    1.1750 O   0  0  0  0  0  0
    3.7760   -2.2580   -1.0800 C   0  0  0  0  0  0
    4.5120   -2.3470   -0.2840 H   0  0  0  0  0  0
    4.0290   -3.0630   -2.2800 C   0  0  0  0  0  0
    1.9340   -1.4000   -1.6920 H   0  0  0  0  0  0
    4.5380   -4.3700   -2.1200 C   0  0  0  0  0  0
    4.8240   -5.1720   -3.2300 C   0  0  0  0  0  0
    4.6010   -4.6450   -4.4840 C   0  0  0  0  0  0
    4.1180   -3.3630   -4.6610 C   0  0  0  0  0  0
    3.8320   -2.5520   -3.5730 C   0  0  0  0  0  0
    4.7080   -4.7730   -1.1240 H   0  0  0  0  0  0
    5.2110   -6.1780   -3.1090 H   0  0  0  0  0  0
    4.8480   -5.3110   -5.6520 O   0  0  0  0  0  0
    4.0430   -3.0550   -6.1050 C   0  0  0  0  0  0
    3.4820   -1.5370   -3.7300 H   0  0  0  0  0  0
    4.3310   -4.4480   -6.7070 C   0  0  2  0  0  0
    5.1380   -4.3450   -7.4450 H   0  0  0  0  0  0
    4.8350   -2.3500   -6.3780 H   0  0  0  0  0  0
    3.0760   -2.6360   -6.3920 H   0  0  0  0  0  0
    3.1240   -5.1420   -7.4110 C   0  0  0  0  0  0
    2.0180   -5.3260   -6.5190 O   0  0  0  0  0  0
    1.8400   -4.4960   -6.0490 H   0  0  0  0  0  0
    3.5190   -6.5440   -7.8940 C   0  0  0  0  0  0
    2.6240   -4.3220   -8.6070 C   0  0  0  0  0  0
    3.7790   -7.1960   -7.0520 H   0  0  0  0  0  0
    4.3690   -6.5080   -8.5830 H   0  0  0  0  0  0
    2.6810   -7.0320   -8.4050 H   0  0  0  0  0  0
    2.2070   -3.3600   -8.2940 H   0  0  0  0  0  0
    1.8100   -4.8450   -9.1220 H   0  0  0  0  0  0
    3.4250   -4.1370   -9.3300 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6 27  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  9 13  1  0  0  0
 11 12  1  0  0  0
 14 17  2  0  0  0
 14 22  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  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  2  0  0  0
 28 30  2  0  0  0
 28 33  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 34  2  0  0  0
 32 38  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 43  1  0  0  0
 41 44  1  0  0  0
 42 44  1  0  0  0
 42 46  1  0  0  0
 42 47  1  0  0  0
 44 45  1  0  0  0
 44 48  1  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 48 52  1  0  0  0
 49 50  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 51 55  1  0  0  0
 52 56  1  0  0  0
 52 57  1  0  0  0
 52 58  1  0  0  0
M  END
> <s_m_entry_id>
222

> <s_m_entry_name>
CamMedNP_druglike.222

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   408.493

> <r_qp_dipole>
     5.688

> <r_qp_SASA>
   762.120

> <r_qp_FOSA>
   408.630

> <r_qp_FISA>
   152.978

> <r_qp_PISA>
   200.512

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1360.931

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0237760

> <r_qp_ACxDN^.5/SA>
   0.0074230

> <r_qp_glob>
   0.7792900

> <r_qp_QPpolrz>
    43.804

> <r_qp_QPlogPC16>
    13.938

> <r_qp_QPlogPoct>
    19.621

> <r_qp_QPlogPw>
     8.621

> <r_qp_QPlogPo/w>
     5.131

> <r_qp_QPlogS>
    -6.876

> <r_qp_CIQPlogS>
    -6.590

> <r_qp_QPlogHERG>
    -6.060

> <r_qp_QPPCaco>
   350.918

> <r_qp_QPlogBB>
    -1.719

> <r_qp_QPPMDCK>
   159.504

> <r_qp_QPlogKp>
    -2.672

> <r_qp_IP(eV)>
     8.936

> <r_qp_EA(eV)>
     0.492

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     1.026

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    89.586

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.372

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000116

$$$$
ZTF_UY_170
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.8520    0.6080   -0.4330 C   0  0  0  0  0  0
    1.3010    1.2200   -1.5590 C   0  0  0  0  0  0
    1.9340    1.4400   -2.4130 H   0  0  0  0  0  0
   -0.0570    1.5380   -1.5630 C   0  0  0  0  0  0
   -0.8660    1.2590   -0.4620 C   0  0  0  0  0  0
   -1.9220    1.5140   -0.4790 H   0  0  0  0  0  0
   -0.3070    0.6480    0.6540 C   0  0  0  0  0  0
   -1.1230    0.3810    1.7220 O   0  0  0  0  0  0
   -0.5670   -0.0480    2.4180 H   0  0  0  0  0  0
    1.0500    0.3210    0.6650 C   0  0  0  0  0  0
    1.6530   -0.3330    1.8200 C   0  0  0  0  0  0
    0.9670   -0.5830    2.8070 O   0  0  0  0  0  0
    3.0780   -0.6700    1.7300 C   0  0  0  0  0  0
    3.5060   -1.1910    2.5770 H   0  0  0  0  0  0
    3.7590   -0.3330    0.6260 C   0  0  0  0  0  0
    3.1900    0.3100   -0.4670 O   0  0  0  0  0  0
   -0.6390    2.1310   -2.6450 O   0  0  0  0  0  0
    0.0260    2.2330   -3.3460 H   0  0  0  0  0  0
    5.1980   -0.6390    0.4580 C   0  0  0  0  0  0
    5.7150   -0.9090   -0.8200 C   0  0  0  0  0  0
    5.0420   -0.9100   -1.6770 H   0  0  0  0  0  0
    7.0810   -1.1860   -1.0350 C   0  0  0  0  0  0
    7.5350   -1.4500   -2.4540 C   0  0  0  0  0  0
    7.5350   -2.9140   -2.8000 C   0  0  0  0  0  0
    8.3410   -3.4860   -2.3410 H   0  0  0  0  0  0
    6.6860   -3.5730   -3.6130 C   0  0  0  0  0  0
    5.5080   -2.9640   -4.3210 C   0  0  0  0  0  0
    5.3420   -1.9140   -4.0720 H   0  0  0  0  0  0
    4.5920   -3.5040   -4.0580 H   0  0  0  0  0  0
    5.6460   -3.0300   -5.4050 H   0  0  0  0  0  0
    6.8630   -5.0480   -3.8690 C   0  0  0  0  0  0
    7.0060   -5.2320   -4.9390 H   0  0  0  0  0  0
    5.9770   -5.6000   -3.5360 H   0  0  0  0  0  0
    7.7290   -5.4630   -3.3420 H   0  0  0  0  0  0
    8.5450   -1.0490   -2.6030 H   0  0  0  0  0  0
    6.9230   -0.8640   -3.1480 H   0  0  0  0  0  0
    7.9380   -1.2170    0.0760 C   0  0  0  0  0  0
    9.2680   -1.5210   -0.0380 O   0  0  0  0  0  0
    9.4650   -1.8340   -0.9320 H   0  0  0  0  0  0
    7.4560   -0.9330    1.3630 C   0  0  0  0  0  0
    8.3510   -0.9810    2.5830 C   0  0  0  0  0  0
    8.2900   -2.3210    3.2660 C   0  0  0  0  0  0
    8.8290   -3.1040    2.7320 H   0  0  0  0  0  0
    7.6780   -2.6420    4.4230 C   0  0  0  0  0  0
    6.8850   -1.6960    5.2800 C   0  0  0  0  0  0
    6.8100   -0.6880    4.8660 H   0  0  0  0  0  0
    7.3440   -1.6120    6.2710 H   0  0  0  0  0  0
    5.8630   -2.0700    5.4040 H   0  0  0  0  0  0
    7.7450   -4.0500    4.9560 C   0  0  0  0  0  0
    8.2120   -4.0580    5.9470 H   0  0  0  0  0  0
    8.3290   -4.7140    4.3090 H   0  0  0  0  0  0
    6.7380   -4.4720    5.0410 H   0  0  0  0  0  0
    8.0840   -0.1600    3.2570 H   0  0  0  0  0  0
    9.3920   -0.7740    2.3080 H   0  0  0  0  0  0
    6.0900   -0.6400    1.5360 C   0  0  0  0  0  0
    5.7350   -0.4120    2.5390 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  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  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  2  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 17 18  1  0  0  0
 19 20  2  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 37  2  0  0  0
 23 24  1  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
 24 25  1  0  0  0
 24 26  2  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
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 55  2  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
223

> <s_m_entry_name>
CamMedNP_druglike.223

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     7.867

> <r_qp_SASA>
   742.623

> <r_qp_FOSA>
   387.731

> <r_qp_FISA>
   172.600

> <r_qp_PISA>
   182.293

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1334.328

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0463810

> <r_qp_ACxDN^.5/SA>
   0.0071410

> <r_qp_glob>
   0.7892930

> <r_qp_QPpolrz>
    44.492

> <r_qp_QPlogPC16>
    13.654

> <r_qp_QPlogPoct>
    20.244

> <r_qp_QPlogPw>
     8.999

> <r_qp_QPlogPo/w>
     4.910

> <r_qp_QPlogS>
    -7.097

> <r_qp_CIQPlogS>
    -6.833

> <r_qp_QPlogHERG>
    -5.811

> <r_qp_QPPCaco>
   228.633

> <r_qp_QPlogBB>
    -1.705

> <r_qp_QPPMDCK>
   100.382

> <r_qp_QPlogKp>
    -3.386

> <r_qp_IP(eV)>
     9.167

> <r_qp_EA(eV)>
     0.861

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     1.131

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.336

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
1.3e-05

$$$$
JCS_UB_019
                    3D
 Structure written by MMmdl.
 81 85  0  0  1  0            999 V2000
    1.9460   -0.1260   -1.0870 C   0  0  2  0  0  0
    2.1520    0.3730    0.3890 C   0  0  0  0  0  0
    3.1320    0.1240    0.7960 H   0  0  0  0  0  0
    1.4250   -0.0920    1.0680 H   0  0  0  0  0  0
    2.0170    1.4580    0.4640 H   0  0  0  0  0  0
    0.4550    0.2340   -1.3580 C   0  0  0  0  0  0
    0.3610    1.2930   -1.6290 H   0  0  0  0  0  0
   -0.1280    0.1320   -0.4310 H   0  0  0  0  0  0
   -0.2300   -0.6250   -2.3910 C   0  0  0  0  0  0
    0.2340   -0.6010   -3.3760 H   0  0  0  0  0  0
   -1.2690   -0.2980   -2.5140 H   0  0  0  0  0  0
   -0.2240   -2.0240   -1.8620 C   0  0  0  0  0  0
   -1.2840   -2.6260   -1.6870 O   0  0  0  0  0  0
    1.1410   -2.6810   -1.6530 C   0  0  2  0  0  0
    0.9130   -3.8210   -0.6230 C   0  0  0  0  0  0
    1.8470   -4.3070   -0.3250 H   0  0  0  0  0  0
    0.2620   -4.6050   -1.0290 H   0  0  0  0  0  0
    0.4380   -3.4380    0.2880 H   0  0  0  0  0  0
    2.2420   -1.6790   -1.0870 C   0  0  1  0  0  0
    2.2970   -1.9520   -0.0210 H   0  0  0  0  0  0
    3.6650   -1.9860   -1.6200 C   0  0  2  0  0  0
    3.6420   -2.0420   -2.7060 H   0  0  0  0  0  0
    4.1010   -3.2610   -1.1510 O   0  0  0  0  0  0
    3.6230   -3.9390   -1.6770 H   0  0  0  0  0  0
    4.7160   -0.9610   -1.2080 C   0  0  0  0  0  0
    5.7160   -1.3530   -1.4290 H   0  0  0  0  0  0
    4.7230   -0.8830   -0.1140 H   0  0  0  0  0  0
    4.5000    0.4210   -1.8790 C   0  0  2  0  0  0
    5.0600    1.5080   -0.9040 C   0  0  0  0  0  0
    6.0840    1.2960   -0.5840 H   0  0  0  0  0  0
    4.4780    1.5840    0.0160 H   0  0  0  0  0  0
    5.0390    2.5020   -1.3650 H   0  0  0  0  0  0
    2.9310    0.7200   -2.0230 C   0  0  1  0  0  0
    2.7970    1.7570   -1.6680 H   0  0  0  0  0  0
    1.5390   -3.3100   -2.9890 C   0  0  0  0  0  0
    1.1930   -2.9340   -4.0960 O   0  0  0  0  0  0
    2.4150   -4.3360   -2.8660 O   0  0  0  0  0  0
    2.5450   -4.6550   -3.7880 H   0  0  0  0  0  0
    5.3380    0.5360   -3.2970 C   0  0  1  0  0  0
    5.2170   -0.7520   -4.1750 C   0  0  0  0  0  0
    5.6300   -1.6310   -3.6680 H   0  0  0  0  0  0
    5.7960   -0.6560   -5.0990 H   0  0  0  0  0  0
    4.2020   -0.9920   -4.4910 H   0  0  0  0  0  0
    4.7540    1.7000   -4.1240 C   0  0  0  0  0  0
    3.4090    1.7530   -4.2300 C   0  0  0  0  0  0
    2.9140    2.5700   -4.7460 H   0  0  0  0  0  0
    2.4940    0.8220   -3.4950 C   0  0  0  0  0  0
    2.4180   -0.1490   -3.9860 H   0  0  0  0  0  0
    1.4980    1.2740   -3.5550 H   0  0  0  0  0  0
    5.6030    2.8760   -4.6490 C   0  0  1  0  0  0
    5.3230    3.6890   -3.9580 H   0  0  0  0  0  0
    7.1490    2.7340   -4.5030 C   0  0  1  0  0  0
    7.8470    4.1280   -4.3660 C   0  0  0  0  0  0
    7.6610    4.9900   -5.4710 O   0  0  0  0  0  0
    8.1470    5.8120   -5.2830 H   0  0  0  0  0  0
    8.9270    3.9920   -4.2350 H   0  0  0  0  0  0
    7.4720    4.6520   -3.4790 H   0  0  0  0  0  0
    7.4790    2.0230   -3.1700 C   0  0  0  0  0  0
    7.1470    2.6420   -2.3280 H   0  0  0  0  0  0
    8.5690    1.9330   -3.0590 H   0  0  0  0  0  0
    6.8790    0.6360   -3.0450 C   0  0  0  0  0  0
    7.1480    0.2220   -2.0680 H   0  0  0  0  0  0
    7.4300   -0.0160   -3.7350 H   0  0  0  0  0  0
    7.7350    1.9490   -5.7060 C   0  0  0  0  0  0
    7.4190    0.9030   -5.6730 H   0  0  0  0  0  0
    8.8300    1.9260   -5.6320 H   0  0  0  0  0  0
    7.3510    2.4890   -7.0830 C   0  0  0  0  0  0
    7.7390    1.8030   -7.8480 H   0  0  0  0  0  0
    7.8780    3.4320   -7.2620 H   0  0  0  0  0  0
    5.8340    2.6810   -7.2770 C   0  0  0  0  0  0
    5.1460    1.3300   -7.5330 C   0  0  0  0  0  0
    5.2960    0.6300   -6.7130 H   0  0  0  0  0  0
    5.5370    0.8530   -8.4390 H   0  0  0  0  0  0
    4.0650    1.4540   -7.6680 H   0  0  0  0  0  0
    5.6060    3.5480   -8.5350 C   0  0  0  0  0  0
    4.5370    3.7020   -8.7220 H   0  0  0  0  0  0
    6.0370    3.0760   -9.4250 H   0  0  0  0  0  0
    6.0690    4.5360   -8.4270 H   0  0  0  0  0  0
    5.2020    3.3990   -6.0630 C   0  0  0  0  0  0
    4.1150    3.4180   -6.1930 H   0  0  0  0  0  0
    5.4700    4.4620   -6.1080 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  1 33  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 35  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
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 25  1  0  0  0
 23 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 33  1  0  0  0
 28 39  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 47  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 61  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  2  0  0  0
 44 50  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 79  1  0  0  0
 52 53  1  0  0  0
 52 58  1  0  0  0
 52 64  1  0  0  0
 53 54  1  0  0  0
 53 56  1  0  0  0
 53 57  1  0  0  0
 54 55  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 64 67  1  0  0  0
 67 68  1  0  0  0
 67 69  1  0  0  0
 67 70  1  0  0  0
 70 71  1  0  0  0
 70 75  1  0  0  0
 70 79  1  0  0  0
 71 72  1  0  0  0
 71 73  1  0  0  0
 71 74  1  0  0  0
 75 76  1  0  0  0
 75 77  1  0  0  0
 75 78  1  0  0  0
 79 80  1  0  0  0
 79 81  1  0  0  0
M  END
> <s_m_entry_id>
224

> <s_m_entry_name>
CamMedNP_druglike.224

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   486.690

> <r_qp_dipole>
     4.979

> <r_qp_SASA>
   674.622

> <r_qp_FOSA>
   521.383

> <r_qp_FISA>
   151.321

> <r_qp_PISA>
     1.918

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1421.570

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0174370

> <r_qp_ACxDN^.5/SA>
   0.0134160

> <r_qp_glob>
   0.9063230

> <r_qp_QPpolrz>
    46.261

> <r_qp_QPlogPC16>
    12.854

> <r_qp_QPlogPoct>
    22.025

> <r_qp_QPlogPw>
    10.074

> <r_qp_QPlogPo/w>
     4.919

> <r_qp_QPlogS>
    -5.049

> <r_qp_CIQPlogS>
    -6.646

> <r_qp_QPlogHERG>
    -1.249

> <r_qp_QPPCaco>
    92.155

> <r_qp_QPlogBB>
    -1.087

> <r_qp_QPPMDCK>
    47.814

> <r_qp_QPlogKp>
    -3.630

> <r_qp_IP(eV)>
     9.423

> <r_qp_EA(eV)>
    -0.328

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.787

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    90.906

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.067

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.001021

$$$$
JW_UY_044
                    3D
 Structure written by MMmdl.
 81 85  0  0  1  0            999 V2000
    1.3950    1.3910   -0.2220 C   0  0  2  0  0  0
    1.9960    2.0030    1.0970 C   0  0  0  0  0  0
    2.9580    1.5770    1.3760 H   0  0  0  0  0  0
    1.3360    1.8190    1.9550 H   0  0  0  0  0  0
    2.1150    3.0890    1.0110 H   0  0  0  0  0  0
   -0.0100    2.0680   -0.2850 C   0  0  0  0  0  0
   -0.3930    2.2180    0.7350 H   0  0  0  0  0  0
    0.0740    3.0790   -0.7010 H   0  0  0  0  0  0
   -1.0770    1.2960   -1.0210 C   0  0  0  0  0  0
   -0.8600    1.1300   -2.0760 H   0  0  0  0  0  0
   -2.0260    1.8410   -0.9690 H   0  0  0  0  0  0
   -1.2420   -0.0230   -0.3300 C   0  0  0  0  0  0
   -2.3460   -0.3690    0.0930 O   0  0  0  0  0  0
   -0.0280   -0.9440   -0.3080 C   0  0  1  0  0  0
   -0.0820   -1.6660   -1.6740 C   0  0  0  0  0  0
    0.1560   -0.9940   -2.5030 H   0  0  0  0  0  0
   -1.0860   -2.0640   -1.8710 H   0  0  0  0  0  0
    0.5990   -2.5240   -1.7220 H   0  0  0  0  0  0
    1.3340   -0.1720   -0.0180 C   0  0  1  0  0  0
    1.4800   -0.2990    1.0640 H   0  0  0  0  0  0
    2.5510   -0.9050   -0.6300 C   0  0  2  0  0  0
    2.3340   -1.1920   -1.6540 H   0  0  0  0  0  0
    2.7450   -2.1170    0.0990 O   0  0  0  0  0  0
    3.4650   -2.6120   -0.3290 H   0  0  0  0  0  0
    3.8480   -0.1000   -0.6120 C   0  0  0  0  0  0
    4.6930   -0.7340   -0.9050 H   0  0  0  0  0  0
    4.0890    0.1410    0.4300 H   0  0  0  0  0  0
    3.7920    1.1760   -1.5000 C   0  0  2  0  0  0
    4.7480    2.2130   -0.8210 C   0  0  0  0  0  0
    5.7150    1.7720   -0.5610 H   0  0  0  0  0  0
    4.9070    3.0840   -1.4620 H   0  0  0  0  0  0
    4.3520    2.6010    0.1200 H   0  0  0  0  0  0
    2.3350    1.8420   -1.4350 C   0  0  1  0  0  0
    2.5100    2.9150   -1.2490 H   0  0  0  0  0  0
    4.3390    0.8720   -3.0430 C   0  0  1  0  0  0
    3.8570   -0.5140   -3.5700 C   0  0  0  0  0  0
    4.1940   -1.3390   -2.9350 H   0  0  0  0  0  0
    4.2630   -0.7470   -4.5570 H   0  0  0  0  0  0
    2.7700   -0.5770   -3.6660 H   0  0  0  0  0  0
    3.7890    1.9110   -4.0360 C   0  0  0  0  0  0
    2.5280    2.3530   -3.8830 C   0  0  0  0  0  0
    2.0880    3.0240   -4.6180 H   0  0  0  0  0  0
    1.6310    1.8690   -2.7940 C   0  0  0  0  0  0
    1.2220    0.8930   -3.0620 H   0  0  0  0  0  0
    0.7880    2.5670   -2.7640 H   0  0  0  0  0  0
    5.9060    0.8050   -3.0890 C   0  0  0  0  0  0
    6.2480   -0.1510   -2.6700 H   0  0  0  0  0  0
    6.3710    1.5650   -2.4630 H   0  0  0  0  0  0
    6.5300    0.9820   -4.4770 C   0  0  0  0  0  0
    6.2700    0.1260   -5.1080 H   0  0  0  0  0  0
    7.6220    0.9480   -4.3720 H   0  0  0  0  0  0
    6.1010    2.3120   -5.1450 C   0  0  1  0  0  0
    4.5550    2.3150   -5.3060 C   0  0  1  0  0  0
    4.2660    3.3520   -5.5330 H   0  0  0  0  0  0
    6.5260    3.5410   -4.2880 C   0  0  0  0  0  0
    6.0200    3.5710   -3.3220 H   0  0  0  0  0  0
    6.2760    4.4750   -4.8050 H   0  0  0  0  0  0
    7.9300    3.5400   -4.0520 O   0  0  0  0  0  0
    8.1250    4.3130   -3.4960 H   0  0  0  0  0  0
    6.8290    2.4600   -6.5120 C   0  0  0  0  0  0
    7.9000    2.2510   -6.3910 H   0  0  0  0  0  0
    6.7730    3.5030   -6.8480 H   0  0  0  0  0  0
    6.2910    1.5720   -7.6280 C   0  0  0  0  0  0
    6.5300    0.5250   -7.4000 H   0  0  0  0  0  0
    6.8250    1.8060   -8.5580 H   0  0  0  0  0  0
    4.7760    1.7300   -7.8380 C   0  0  0  0  0  0
    4.3070    0.6930   -8.8780 C   0  0  0  0  0  0
    3.2260    0.7580   -9.0430 H   0  0  0  0  0  0
    4.5310   -0.3290   -8.5520 H   0  0  0  0  0  0
    4.8030    0.8480   -9.8430 H   0  0  0  0  0  0
    4.4260    3.1290   -8.3780 C   0  0  0  0  0  0
    4.7110    3.9310   -7.6920 H   0  0  0  0  0  0
    3.3480    3.2220   -8.5540 H   0  0  0  0  0  0
    4.9340    3.3190   -9.3300 H   0  0  0  0  0  0
    4.0570    1.4590   -6.5010 C   0  0  0  0  0  0
    4.1710    0.3960   -6.2690 H   0  0  0  0  0  0
    2.9780    1.6150   -6.6380 H   0  0  0  0  0  0
   -0.2290   -2.0080    0.7760 C   0  0  0  0  0  0
   -0.3250   -3.2150    0.6140 O   0  0  0  0  0  0
   -0.3230   -1.4850    2.0190 O   0  0  0  0  0  0
   -0.4640   -2.2630    2.5980 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  1 33  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 78  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
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 25  1  0  0  0
 23 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 33  1  0  0  0
 28 35  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 43  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 46  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  2  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 52 53  1  0  0  0
 52 55  1  0  0  0
 52 60  1  0  0  0
 53 54  1  0  0  0
 53 75  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 58 59  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
 63 64  1  0  0  0
 63 65  1  0  0  0
 63 66  1  0  0  0
 66 67  1  0  0  0
 66 71  1  0  0  0
 66 75  1  0  0  0
 67 68  1  0  0  0
 67 69  1  0  0  0
 67 70  1  0  0  0
 71 72  1  0  0  0
 71 73  1  0  0  0
 71 74  1  0  0  0
 75 76  1  0  0  0
 75 77  1  0  0  0
 78 79  2  0  0  0
 78 80  1  0  0  0
 80 81  1  0  0  0
M  END
> <s_m_entry_id>
225

> <s_m_entry_name>
CamMedNP_druglike.225

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   486.690

> <r_qp_dipole>
     7.168

> <r_qp_SASA>
   688.188

> <r_qp_FOSA>
   505.894

> <r_qp_FISA>
   177.027

> <r_qp_PISA>
     5.267

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1424.412

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0360710

> <r_qp_ACxDN^.5/SA>
   0.0131520

> <r_qp_glob>
   0.8896410

> <r_qp_QPpolrz>
    46.407

> <r_qp_QPlogPC16>
    13.068

> <r_qp_QPlogPoct>
    22.403

> <r_qp_QPlogPw>
    10.304

> <r_qp_QPlogPo/w>
     4.751

> <r_qp_QPlogS>
    -5.279

> <r_qp_CIQPlogS>
    -6.646

> <r_qp_QPlogHERG>
    -1.535

> <r_qp_QPPCaco>
    52.572

> <r_qp_QPlogBB>
    -1.350

> <r_qp_QPPMDCK>
    26.066

> <r_qp_QPlogKp>
    -4.091

> <r_qp_IP(eV)>
     9.748

> <r_qp_EA(eV)>
    -0.544

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.784

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    85.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.867

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.000207

$$$$
ZTF_UY_113
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    0.8210    0.7980    1.3240 C   0  0  0  0  0  0
    0.0980    1.5620    2.2390 C   0  0  0  0  0  0
    0.4940    2.5060    2.6010 H   0  0  0  0  0  0
   -1.1380    1.1060    2.6960 C   0  0  0  0  0  0
   -1.6700   -0.1020    2.2490 C   0  0  0  0  0  0
   -2.6320   -0.4640    2.5980 H   0  0  0  0  0  0
   -0.9530   -0.8490    1.3210 C   0  0  0  0  0  0
   -1.5120   -2.0200    0.8770 O   0  0  0  0  0  0
   -0.8910   -2.4050    0.2090 H   0  0  0  0  0  0
    0.2860   -0.3980    0.8560 C   0  0  0  0  0  0
    1.0160   -1.1490   -0.1700 C   0  0  0  0  0  0
    0.5440   -2.2080   -0.5760 O   0  0  0  0  0  0
    2.2640   -0.5180   -0.7150 C   0  0  0  0  0  0
    1.9740    0.0980   -1.5740 H   0  0  0  0  0  0
    2.9420   -1.3070   -1.0590 H   0  0  0  0  0  0
    2.9210    0.3080    0.3880 C   0  0  1  0  0  0
    3.2150   -0.3360    1.2300 H   0  0  0  0  0  0
    4.1550    1.0160   -0.1420 C   0  0  0  0  0  0
    2.0220    1.3030    0.9080 O   0  0  0  0  0  0
   -1.8050    1.8880    3.5940 O   0  0  0  0  0  0
   -2.6440    1.4550    3.8250 H   0  0  0  0  0  0
    5.4350    0.4950    0.0940 C   0  0  0  0  0  0
    5.5410   -0.4150    0.6840 H   0  0  0  0  0  0
    6.5890    1.1240   -0.4120 C   0  0  0  0  0  0
    7.9460    0.5320   -0.0930 C   0  0  0  0  0  0
    8.5510   -0.1850   -1.2700 C   0  0  0  0  0  0
    7.9100   -0.9600   -1.6930 H   0  0  0  0  0  0
    9.7580    0.0110   -1.8360 C   0  0  0  0  0  0
   10.7890    1.0070   -1.3820 C   0  0  0  0  0  0
   10.4940    1.5700   -0.4940 H   0  0  0  0  0  0
   10.9880    1.7320   -2.1790 H   0  0  0  0  0  0
   11.7270    0.4940   -1.1420 H   0  0  0  0  0  0
   10.1840   -0.8110   -3.0260 C   0  0  0  0  0  0
   11.0900   -1.3790   -2.7900 H   0  0  0  0  0  0
   10.3940   -0.1600   -3.8810 H   0  0  0  0  0  0
    9.4150   -1.5270   -3.3360 H   0  0  0  0  0  0
    7.8510   -0.1910    0.7280 H   0  0  0  0  0  0
    8.5830    1.3290    0.3000 H   0  0  0  0  0  0
    6.4320    2.2880   -1.1860 C   0  0  0  0  0  0
    7.5110    2.9250   -1.7420 O   0  0  0  0  0  0
    8.2430    2.2910   -1.8100 H   0  0  0  0  0  0
    5.1660    2.8400   -1.4230 C   0  0  0  0  0  0
    4.9710    4.0810   -2.2630 C   0  0  0  0  0  0
    4.6810    3.7470   -3.7020 C   0  0  0  0  0  0
    5.5540    3.3870   -4.2470 H   0  0  0  0  0  0
    3.5140    3.8580   -4.3670 C   0  0  0  0  0  0
    2.2150    4.3240   -3.7700 C   0  0  0  0  0  0
    2.2740    4.5320   -2.7000 H   0  0  0  0  0  0
    1.4440    3.5570   -3.9060 H   0  0  0  0  0  0
    1.8800    5.2400   -4.2680 H   0  0  0  0  0  0
    3.4280    3.4920   -5.8260 C   0  0  0  0  0  0
    3.1030    4.3560   -6.4140 H   0  0  0  0  0  0
    2.7070    2.6810   -5.9710 H   0  0  0  0  0  0
    4.3890    3.1580   -6.2300 H   0  0  0  0  0  0
    5.8650    4.7150   -2.2240 H   0  0  0  0  0  0
    4.1860    4.6980   -1.8140 H   0  0  0  0  0  0
    4.0370    2.1880   -0.9030 C   0  0  0  0  0  0
    3.0480    2.6000   -1.1000 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  2  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  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 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 18 22  2  0  0  0
 18 57  1  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 39  2  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 57  2  0  0  0
 43 44  1  0  0  0
 43 55  1  0  0  0
 43 56  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
226

> <s_m_entry_name>
CamMedNP_druglike.226

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   408.493

> <r_qp_dipole>
     3.600

> <r_qp_SASA>
   760.472

> <r_qp_FOSA>
   443.809

> <r_qp_FISA>
   158.504

> <r_qp_PISA>
   158.160

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1356.786

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0095510

> <r_qp_ACxDN^.5/SA>
   0.0074390

> <r_qp_glob>
   0.7793920

> <r_qp_QPpolrz>
    45.160

> <r_qp_QPlogPC16>
    13.639

> <r_qp_QPlogPoct>
    19.959

> <r_qp_QPlogPw>
     9.028

> <r_qp_QPlogPo/w>
     5.017

> <r_qp_QPlogS>
    -7.335

> <r_qp_CIQPlogS>
    -6.650

> <r_qp_QPlogHERG>
    -5.856

> <r_qp_QPPCaco>
   311.033

> <r_qp_QPlogBB>
    -1.598

> <r_qp_QPPMDCK>
   140.002

> <r_qp_QPlogKp>
    -3.212

> <r_qp_IP(eV)>
     9.211

> <r_qp_EA(eV)>
     0.579

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     1.142

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    87.980

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.079

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
1.2e-05

$$$$
JFA_UY_046_1
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.4350    0.5250   -0.5220 C   0  0  0  0  0  0
    0.3300    1.3520   -0.7910 C   0  0  0  0  0  0
    0.3680    2.8240   -0.4250 C   0  0  0  0  0  0
    0.6610    3.6920   -1.6190 C   0  0  0  0  0  0
    1.5600    3.4020   -2.1650 H   0  0  0  0  0  0
   -0.0360    4.7510   -2.0750 C   0  0  0  0  0  0
   -1.2770    5.3210   -1.4460 C   0  0  0  0  0  0
   -1.5630    4.8260   -0.5160 H   0  0  0  0  0  0
   -2.1210    5.2370   -2.1380 H   0  0  0  0  0  0
   -1.1270    6.3810   -1.2130 H   0  0  0  0  0  0
    0.4180    5.4840   -3.3120 C   0  0  0  0  0  0
   -0.3650    5.4570   -4.0760 H   0  0  0  0  0  0
    1.3220    5.0460   -3.7490 H   0  0  0  0  0  0
    0.6380    6.5300   -3.0740 H   0  0  0  0  0  0
    1.1340    3.0170    0.3340 H   0  0  0  0  0  0
   -0.5760    3.0770    0.0670 H   0  0  0  0  0  0
   -0.7940    0.7770   -1.4250 C   0  0  0  0  0  0
   -1.8900    1.5370   -1.7500 O   0  0  0  0  0  0
   -1.6350    2.4720   -1.8000 H   0  0  0  0  0  0
   -0.8520   -0.5920   -1.7530 C   0  0  0  0  0  0
   -2.0850   -1.1870   -2.3990 C   0  0  0  0  0  0
   -3.1620   -1.5120   -1.3970 C   0  0  0  0  0  0
   -3.6120   -0.6290   -0.9430 H   0  0  0  0  0  0
   -3.6250   -2.7220   -1.0270 C   0  0  0  0  0  0
   -3.1200   -4.0410   -1.5430 C   0  0  0  0  0  0
   -2.3090   -3.9480   -2.2670 H   0  0  0  0  0  0
   -3.9340   -4.5880   -2.0310 H   0  0  0  0  0  0
   -2.7460   -4.6490   -0.7130 H   0  0  0  0  0  0
   -4.7310   -2.8390   -0.0100 C   0  0  0  0  0  0
   -5.5930   -3.3540   -0.4450 H   0  0  0  0  0  0
   -5.0740   -1.8620    0.3480 H   0  0  0  0  0  0
   -4.3870   -3.4080    0.8600 H   0  0  0  0  0  0
   -1.8120   -2.0500   -3.0130 H   0  0  0  0  0  0
   -2.4950   -0.4740   -3.1270 H   0  0  0  0  0  0
    0.2530   -1.3910   -1.4380 C   0  0  0  0  0  0
    0.2080   -2.7320   -1.7370 O   0  0  0  0  0  0
    1.0570   -3.1370   -1.4300 H   0  0  0  0  0  0
    1.3840   -0.8340   -0.8310 C   0  0  0  0  0  0
    2.5250   -1.6870   -0.4790 C   0  0  0  0  0  0
    2.4780   -2.8860   -0.7480 O   0  0  0  0  0  0
    3.6680   -1.0450    0.2480 C   0  0  0  0  0  0
    4.5930   -1.5940    0.0430 H   0  0  0  0  0  0
    3.4470   -1.1260    1.3190 H   0  0  0  0  0  0
    3.7820    0.4200   -0.1600 C   0  0  1  0  0  0
    4.3220    0.7570   -1.5460 C   0  0  0  0  0  0
    4.4950    0.8720    0.5430 H   0  0  0  0  0  0
    2.5320    1.0990    0.0720 O   0  0  0  0  0  0
    4.7210   -0.2110   -2.4810 C   0  0  0  0  0  0
    4.6630   -1.2740   -2.2620 H   0  0  0  0  0  0
    5.2110    0.1640   -3.7370 C   0  0  0  0  0  0
    5.5050   -0.6090   -4.4410 H   0  0  0  0  0  0
    5.3120    1.5120   -4.0630 C   0  0  0  0  0  0
    4.9350    2.4900   -3.1530 C   0  0  0  0  0  0
    5.0220    3.5400   -3.4150 H   0  0  0  0  0  0
    4.4460    2.1140   -1.9010 C   0  0  0  0  0  0
    4.1550    2.8910   -1.1960 H   0  0  0  0  0  0
    5.7830    1.9190   -5.2770 O   0  0  0  0  0  0
    6.0270    1.1360   -5.7970 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 35  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 35 36  1  0  0  0
 35 38  2  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 45 48  2  0  0  0
 45 55  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
 52 53  1  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
227

> <s_m_entry_name>
CamMedNP_druglike.227

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   408.493

> <r_qp_dipole>
     4.695

> <r_qp_SASA>
   683.363

> <r_qp_FOSA>
   407.509

> <r_qp_FISA>
   124.794

> <r_qp_PISA>
   151.059

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1291.753

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0170650

> <r_qp_ACxDN^.5/SA>
   0.0082780

> <r_qp_glob>
   0.8393960

> <r_qp_QPpolrz>
    42.490

> <r_qp_QPlogPC16>
    12.597

> <r_qp_QPlogPoct>
    19.190

> <r_qp_QPlogPw>
     8.565

> <r_qp_QPlogPo/w>
     4.855

> <r_qp_QPlogS>
    -5.957

> <r_qp_CIQPlogS>
    -6.650

> <r_qp_QPlogHERG>
    -4.851

> <r_qp_QPPCaco>
   649.344

> <r_qp_QPlogBB>
    -1.039

> <r_qp_QPPMDCK>
   310.211

> <r_qp_QPlogKp>
    -2.615

> <r_qp_IP(eV)>
     8.902

> <r_qp_EA(eV)>
     0.541

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     0.990

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.091

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.001093

$$$$
SNG_UY_060
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.1550    0.5760    0.1120 C   0  0  0  0  0  0
    0.0500    1.3660   -0.2270 C   0  0  0  0  0  0
    0.1920    2.5990   -0.8120 O   0  0  0  0  0  0
    1.1670    2.7580   -0.9070 H   0  0  0  0  0  0
   -1.2470    0.9210    0.0170 C   0  0  0  0  0  0
   -2.0880    1.5500   -0.2630 H   0  0  0  0  0  0
   -1.4570   -0.3250    0.6180 C   0  0  0  0  0  0
   -2.8500   -0.8290    0.8550 C   0  0  0  0  0  0
   -2.8860   -1.4800    1.7340 H   0  0  0  0  0  0
   -3.1970   -1.3910   -0.0170 H   0  0  0  0  0  0
   -3.5400    0.0020    1.0380 H   0  0  0  0  0  0
   -0.3490   -1.1220    0.9450 C   0  0  0  0  0  0
   -0.5040   -2.1010    1.3960 H   0  0  0  0  0  0
    0.9520   -0.6660    0.6950 C   0  0  0  0  0  0
    2.1010   -1.5060    1.0470 C   0  0  0  0  0  0
    1.9290   -2.6010    1.5720 O   0  0  0  0  0  0
    3.4660   -1.0250    0.7640 C   0  0  0  0  0  0
    3.6840    0.2230    0.1780 C   0  0  0  0  0  0
    2.5190    1.0670   -0.1560 C   0  0  0  0  0  0
    2.6040    2.1850   -0.6590 O   0  0  0  0  0  0
    4.5440   -1.8510    1.1030 C   0  0  0  0  0  0
    4.3580   -2.8170    1.5660 H   0  0  0  0  0  0
    5.8460   -1.4340    0.8360 C   0  0  0  0  0  0
    6.8970   -2.2470    1.1600 O   0  0  0  0  0  0
    6.5560   -3.0700    1.5480 H   0  0  0  0  0  0
    6.1040   -0.1960    0.2330 C   0  0  0  0  0  0
    7.5290    0.2070   -0.0960 C   0  0  0  0  0  0
    8.1240    1.1360    0.9290 C   0  0  0  0  0  0
    8.0980    0.7480    1.9480 H   0  0  0  0  0  0
    8.7060    2.3340    0.7150 C   0  0  0  0  0  0
    9.2940    3.1160    1.8610 C   0  0  0  0  0  0
    9.1860    2.5950    2.8190 H   0  0  0  0  0  0
    8.7940    4.0860    1.9540 H   0  0  0  0  0  0
   10.3620    3.2880    1.6980 H   0  0  0  0  0  0
    8.8340    2.9920   -0.6420 C   0  0  0  0  0  0
   10.1560    2.6440   -1.3320 C   0  0  0  0  0  0
   10.1710    3.1610   -2.7440 C   0  0  0  0  0  0
   10.3840    4.2270   -2.8270 H   0  0  0  0  0  0
    9.9640    2.4600   -3.8760 C   0  0  0  0  0  0
   10.0350    3.1360   -5.2190 C   0  0  0  0  0  0
   10.2770    4.2010   -5.1380 H   0  0  0  0  0  0
    9.0740    3.0520   -5.7380 H   0  0  0  0  0  0
   10.8070    2.6680   -5.8390 H   0  0  0  0  0  0
    9.6430    0.9920   -3.9400 C   0  0  0  0  0  0
    9.4820    0.5380   -2.9600 H   0  0  0  0  0  0
   10.4580    0.4500   -4.4310 H   0  0  0  0  0  0
    8.7260    0.8330   -4.5170 H   0  0  0  0  0  0
   10.3360    1.5640   -1.3020 H   0  0  0  0  0  0
   10.9940    3.0980   -0.7900 H   0  0  0  0  0  0
    8.7470    4.0810   -0.5280 H   0  0  0  0  0  0
    7.9920    2.7120   -1.2850 H   0  0  0  0  0  0
    7.5460    0.6250   -1.1080 H   0  0  0  0  0  0
    8.1720   -0.6790   -0.1620 H   0  0  0  0  0  0
    5.0060    0.6370   -0.0660 C   0  0  0  0  0  0
    5.2270    1.8700   -0.6180 O   0  0  0  0  0  0
    6.0650    2.2250   -0.2780 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 54  2  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 35  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 50  1  0  0  0
 35 51  1  0  0  0
 36 37  1  0  0  0
 36 48  1  0  0  0
 36 49  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
228

> <s_m_entry_name>
CamMedNP_druglike.228

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     3.839

> <r_qp_SASA>
   731.942

> <r_qp_FOSA>
   402.419

> <r_qp_FISA>
   180.020

> <r_qp_PISA>
   149.503

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1313.811

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0112190

> <r_qp_ACxDN^.5/SA>
   0.0058070

> <r_qp_glob>
   0.7925810

> <r_qp_QPpolrz>
    42.716

> <r_qp_QPlogPC16>
    13.042

> <r_qp_QPlogPoct>
    17.915

> <r_qp_QPlogPw>
     7.608

> <r_qp_QPlogPo/w>
     4.683

> <r_qp_QPlogS>
    -6.739

> <r_qp_CIQPlogS>
    -6.623

> <r_qp_QPlogHERG>
    -5.601

> <r_qp_QPPCaco>
   194.432

> <r_qp_QPlogBB>
    -1.829

> <r_qp_QPPMDCK>
    84.254

> <r_qp_QPlogKp>
    -3.543

> <r_qp_IP(eV)>
     9.250

> <r_qp_EA(eV)>
     1.525

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.022

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.333

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   108.691

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
2.1e-05

$$$$
BNG_UY_064_1
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.4610    0.8460    0.3040 C   0  0  0  0  0  0
    0.4560    1.6980    0.8060 C   0  0  0  0  0  0
    0.6900    3.0330    1.0300 O   0  0  0  0  0  0
    1.6280    3.1930    0.7700 H   0  0  0  0  0  0
   -0.8180    1.2400    1.1080 C   0  0  0  0  0  0
   -1.5500    1.9440    1.4970 H   0  0  0  0  0  0
   -1.1500   -0.1050    0.9200 C   0  0  0  0  0  0
   -2.5470   -0.5430    1.2720 C   0  0  0  0  0  0
   -3.1060    0.2550    1.7730 H   0  0  0  0  0  0
   -2.5240   -1.3940    1.9600 H   0  0  0  0  0  0
   -3.0990   -0.8130    0.3660 H   0  0  0  0  0  0
   -0.1770   -0.9960    0.3970 C   0  0  0  0  0  0
   -0.5390   -2.4670    0.1870 C   0  0  0  0  0  0
   -0.0700   -3.3370    1.3240 C   0  0  0  0  0  0
   -0.3300   -2.9540    2.3120 H   0  0  0  0  0  0
    0.6160   -4.4950    1.2600 C   0  0  0  0  0  0
    1.0210   -5.2130    2.5220 C   0  0  0  0  0  0
    0.7070   -4.6790    3.4250 H   0  0  0  0  0  0
    2.1100   -5.3200    2.5620 H   0  0  0  0  0  0
    0.5710   -6.2100    2.5530 H   0  0  0  0  0  0
    1.0380   -5.1920   -0.0040 C   0  0  0  0  0  0
    0.6540   -4.7210   -0.9110 H   0  0  0  0  0  0
    0.6730   -6.2250   -0.0040 H   0  0  0  0  0  0
    2.1300   -5.2120   -0.0750 H   0  0  0  0  0  0
   -0.1600   -2.7860   -0.7880 H   0  0  0  0  0  0
   -1.6240   -2.5880    0.0960 H   0  0  0  0  0  0
    1.1470   -0.5230    0.0960 C   0  0  0  0  0  0
    2.1810   -1.3570   -0.4010 C   0  0  0  0  0  0
    1.9950   -2.4150   -0.5730 H   0  0  0  0  0  0
    3.4650   -0.8750   -0.6810 C   0  0  0  0  0  0
    3.7620    0.4570   -0.4790 C   0  0  0  0  0  0
    2.7660    1.3110    0.0060 C   0  0  0  0  0  0
    3.0340    2.6560    0.2140 O   0  0  0  0  0  0
    3.9790    2.8100   -0.0570 H   0  0  0  0  0  0
    4.4930   -1.7840   -1.1850 C   0  0  0  0  0  0
    4.2820   -2.9720   -1.4000 O   0  0  0  0  0  0
    5.8450   -1.2430   -1.4400 C   0  0  0  0  0  0
    6.7800   -2.1600   -1.8900 O   0  0  0  0  0  0
    6.2890   -3.0090   -1.9430 H   0  0  0  0  0  0
    6.1540    0.0420   -1.2380 C   0  0  0  0  0  0
    7.5210    0.6240   -1.4910 C   0  0  0  0  0  0
    8.3360    0.6980   -0.2280 C   0  0  0  0  0  0
    8.6020   -0.2780    0.1790 H   0  0  0  0  0  0
    8.7670    1.7950    0.4270 C   0  0  0  0  0  0
    8.4970    3.2170    0.0190 C   0  0  0  0  0  0
    7.9040    3.3080   -0.8930 H   0  0  0  0  0  0
    9.4420    3.7430   -0.1540 H   0  0  0  0  0  0
    7.9530    3.7380    0.8140 H   0  0  0  0  0  0
    9.5840    1.6620    1.6860 C   0  0  0  0  0  0
   10.5600    2.1410    1.5570 H   0  0  0  0  0  0
    9.7610    0.6160    1.9600 H   0  0  0  0  0  0
    9.0680    2.1410    2.5250 H   0  0  0  0  0  0
    7.4260    1.5910   -1.9920 H   0  0  0  0  0  0
    8.0760    0.0020   -2.2060 H   0  0  0  0  0  0
    5.1050    0.9770   -0.7710 C   0  0  0  0  0  0
    5.2950    2.1800   -0.6140 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 32  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 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 27  2  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 16 17  1  0  0  0
 16 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
 21 23  1  0  0  0
 21 24  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 40  2  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 55  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 55 56  2  0  0  0
M  END
> <s_m_entry_id>
229

> <s_m_entry_name>
CamMedNP_druglike.229

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     2.758

> <r_qp_SASA>
   704.730

> <r_qp_FOSA>
   439.993

> <r_qp_FISA>
   160.828

> <r_qp_PISA>
   103.909

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1287.027

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0059100

> <r_qp_ACxDN^.5/SA>
   0.0105350

> <r_qp_glob>
   0.8119590

> <r_qp_QPpolrz>
    41.850

> <r_qp_QPlogPC16>
    12.511

> <r_qp_QPlogPoct>
    19.475

> <r_qp_QPlogPw>
     9.772

> <r_qp_QPlogPo/w>
     4.011

> <r_qp_QPlogS>
    -5.933

> <r_qp_CIQPlogS>
    -6.145

> <r_qp_QPlogHERG>
    -5.070

> <r_qp_QPPCaco>
   295.644

> <r_qp_QPlogBB>
    -1.485

> <r_qp_QPPMDCK>
   132.530

> <r_qp_QPlogKp>
    -3.445

> <r_qp_IP(eV)>
     8.478

> <r_qp_EA(eV)>
     1.793

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.740

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    94.653

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   107.985

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.00017

$$$$
MT_UY_014
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    1.6070    0.7480    0.1840 C   0  0  0  0  0  0
    2.7530    1.6400   -0.0750 C   0  0  0  0  0  0
    0.4010    0.7410   -0.5120 C   0  0  0  0  0  0
    0.0620    1.7300   -1.3930 O   0  0  0  0  0  0
    0.5770    2.5230   -1.1430 H   0  0  0  0  0  0
   -0.5090   -0.3020   -0.3320 C   0  0  0  0  0  0
   -1.4380   -0.3070   -0.8970 H   0  0  0  0  0  0
   -0.2290   -1.3490    0.5600 C   0  0  0  0  0  0
   -0.9480   -2.1580    0.6640 H   0  0  0  0  0  0
    0.9430   -1.3410    1.3200 C   0  0  0  0  0  0
    1.8100   -0.2630    1.1520 C   0  0  0  0  0  0
    2.7110   -0.2160    1.7540 H   0  0  0  0  0  0
    3.9770    1.0000   -0.3520 C   0  0  0  0  0  0
    3.9320   -0.0530   -0.6020 H   0  0  0  0  0  0
    5.2180    1.6160   -0.2030 C   0  0  0  0  0  0
    6.4800    0.7730   -0.1720 C   0  0  0  0  0  0
    6.3210   -0.7710   -0.0930 C   0  0  0  0  0  0
    7.3260   -1.2100   -0.1570 H   0  0  0  0  0  0
    5.7920   -1.1300   -0.9840 H   0  0  0  0  0  0
    5.6570   -1.3030    1.2020 C   0  0  0  0  0  0
    4.5700   -2.3590    0.9150 C   0  0  0  0  0  0
    5.0090   -3.1690    0.3170 H   0  0  0  0  0  0
    3.8040   -1.9330    0.2650 H   0  0  0  0  0  0
    5.2270   -0.4770    1.7780 H   0  0  0  0  0  0
    6.4320   -1.7520    1.8350 H   0  0  0  0  0  0
    7.0800    1.0830    0.6930 H   0  0  0  0  0  0
    7.0560    1.0060   -1.0760 H   0  0  0  0  0  0
    5.2040    3.0040   -0.0260 C   0  0  0  0  0  0
    6.3650    3.7270    0.0620 O   0  0  0  0  0  0
    7.1250    3.1490   -0.1050 H   0  0  0  0  0  0
    3.9840    3.7100    0.0670 C   0  0  0  0  0  0
    4.0030    5.0770    0.2070 O   0  0  0  0  0  0
    4.0720    5.6940   -1.0780 C   0  0  0  0  0  0
    4.0350    6.7780   -0.9310 H   0  0  0  0  0  0
    3.2170    5.4090   -1.7020 H   0  0  0  0  0  0
    5.0110    5.4550   -1.5890 H   0  0  0  0  0  0
    2.7590    3.0230    0.1010 C   0  0  0  0  0  0
    1.5390    3.6380    0.2300 O   0  0  0  0  0  0
    1.4440    4.4480    1.4020 C   0  0  0  0  0  0
    0.4000    4.4360    1.7280 H   0  0  0  0  0  0
    1.7050    5.4840    1.1680 H   0  0  0  0  0  0
    2.0570    4.0710    2.2290 H   0  0  0  0  0  0
    3.8860   -2.9940    2.1460 C   0  0  2  0  0  0
    4.4400   -3.9210    2.3400 H   0  0  0  0  0  0
    2.4110   -3.4090    1.9050 C   0  0  0  0  0  0
    1.2780   -2.4360    2.3060 C   0  0  0  0  0  0
    0.3700   -3.0380    2.4540 H   0  0  0  0  0  0
    1.4770   -1.9880    3.2860 H   0  0  0  0  0  0
    2.2540   -4.2980    2.5340 H   0  0  0  0  0  0
    2.2770   -3.7530    0.8720 H   0  0  0  0  0  0
    4.0300   -2.2330    3.3350 O   0  0  0  0  0  0
    3.6750   -1.3430    3.1960 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
  2 13  2  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  5  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 46  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 28  2  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 43  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 37  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 51  1  0  0  0
 45 46  1  0  0  0
 45 49  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
230

> <s_m_entry_name>
CamMedNP_druglike.230

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   358.433

> <r_qp_dipole>
     2.735

> <r_qp_SASA>
   585.061

> <r_qp_FOSA>
   373.608

> <r_qp_FISA>
   104.599

> <r_qp_PISA>
   106.855

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.657

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0068010

> <r_qp_ACxDN^.5/SA>
   0.0139140

> <r_qp_glob>
   0.8806470

> <r_qp_QPpolrz>
    35.664

> <r_qp_QPlogPC16>
    10.701

> <r_qp_QPlogPoct>
    18.460

> <r_qp_QPlogPw>
    10.486

> <r_qp_QPlogPo/w>
     3.299

> <r_qp_QPlogS>
    -4.215

> <r_qp_CIQPlogS>
    -4.710

> <r_qp_QPlogHERG>
    -3.973

> <r_qp_QPPCaco>
  1009.222

> <r_qp_QPlogBB>
    -0.637

> <r_qp_QPPMDCK>
   499.642

> <r_qp_QPlogKp>
    -2.591

> <r_qp_IP(eV)>
     8.849

> <r_qp_EA(eV)>
     0.301

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.390

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.619

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.056022

$$$$
AN_UY_022_1
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    0.8740    1.0560    0.3240 C   0  0  0  0  0  0
   -0.1750    1.6570   -0.3790 C   0  0  0  0  0  0
   -1.2790    0.8930   -0.8020 C   0  0  0  0  0  0
   -2.4140    1.5390   -1.5740 C   0  0  0  0  0  0
   -2.2980    1.2990   -3.0560 C   0  0  0  0  0  0
   -1.3540    1.6440   -3.4810 H   0  0  0  0  0  0
   -3.1970    0.7370   -3.8880 C   0  0  0  0  0  0
   -2.8800    0.5780   -5.3530 C   0  0  0  0  0  0
   -1.8830    0.9520   -5.6080 H   0  0  0  0  0  0
   -3.6060    1.1290   -5.9600 H   0  0  0  0  0  0
   -2.9200   -0.4790   -5.6360 H   0  0  0  0  0  0
   -4.5590    0.2330   -3.4970 C   0  0  0  0  0  0
   -4.7990    0.3900   -2.4440 H   0  0  0  0  0  0
   -4.6310   -0.8420   -3.6940 H   0  0  0  0  0  0
   -5.3300    0.7430   -4.0840 H   0  0  0  0  0  0
   -2.4330    2.6220   -1.4020 H   0  0  0  0  0  0
   -3.3610    1.1820   -1.1570 H   0  0  0  0  0  0
   -1.2970   -0.4800   -0.4870 C   0  0  0  0  0  0
   -2.3280   -1.2850   -0.8980 O   0  0  0  0  0  0
   -2.6700   -0.9450   -1.7410 H   0  0  0  0  0  0
   -0.2700   -1.0830    0.2590 C   0  0  0  0  0  0
   -0.2910   -2.5590    0.5940 C   0  0  0  0  0  0
    0.2560   -2.7190    1.5330 H   0  0  0  0  0  0
    0.8240   -0.3000    0.6520 C   0  0  0  0  0  0
    1.6480   -0.7560    1.1990 H   0  0  0  0  0  0
   -1.3140   -2.8720    0.8220 H   0  0  0  0  0  0
    0.3600   -3.4000   -0.4720 C   0  0  0  0  0  0
    1.4260   -3.2070   -0.5940 H   0  0  0  0  0  0
   -0.2030   -4.3430   -1.2530 C   0  0  0  0  0  0
    0.6250   -5.0940   -2.2630 C   0  0  0  0  0  0
    0.6000   -6.1680   -2.0510 H   0  0  0  0  0  0
    1.6740   -4.7800   -2.2590 H   0  0  0  0  0  0
    0.2340   -4.9290   -3.2720 H   0  0  0  0  0  0
   -1.6520   -4.7440   -1.2290 C   0  0  0  0  0  0
   -2.2510   -4.1880   -0.5050 H   0  0  0  0  0  0
   -1.7440   -5.8070   -0.9800 H   0  0  0  0  0  0
   -2.1030   -4.5810   -2.2140 H   0  0  0  0  0  0
    2.0710    1.8500    0.6700 C   0  0  0  0  0  0
    3.0350    1.2990    1.1940 O   0  0  0  0  0  0
    2.0560    3.3040    0.2400 C   0  0  2  0  0  0
    2.4400    3.2890   -0.7910 H   0  0  0  0  0  0
    2.9420    4.2020    1.0820 C   0  0  0  0  0  0
    0.6090    3.7810    0.1990 C   0  0  0  0  0  0
    0.5620    4.8160   -0.1590 H   0  0  0  0  0  0
    0.1100    3.7640    1.1770 H   0  0  0  0  0  0
   -0.1550    2.9890   -0.7190 O   0  0  0  0  0  0
    3.9920    4.9040    0.4620 C   0  0  0  0  0  0
    4.1660    4.8010   -0.6070 H   0  0  0  0  0  0
    4.8320    5.7410    1.2010 C   0  0  0  0  0  0
    5.6340    6.2680    0.6940 H   0  0  0  0  0  0
    4.6270    5.8800    2.5690 C   0  0  0  0  0  0
    5.4220    6.6880    3.3300 O   0  0  0  0  0  0
    6.0950    7.0930    2.7580 H   0  0  0  0  0  0
    3.5980    5.1990    3.2090 C   0  0  0  0  0  0
    3.4630    5.3310    4.2780 H   0  0  0  0  0  0
    2.7630    4.3660    2.4640 C   0  0  0  0  0  0
    1.7480    3.6930    3.0860 O   0  0  0  0  0  0
    1.8410    3.8050    4.0470 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 18  2  0  0  0
  4  5  1  0  0  0
  4 16  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 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  1  0  0  0
 12 15  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 24  2  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 22 27  1  0  0  0
 24 25  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 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
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 42 47  2  0  0  0
 42 56  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 51 52  1  0  0  0
 51 54  1  0  0  0
 52 53  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
 56 57  1  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
231

> <s_m_entry_name>
CamMedNP_druglike.231

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   408.493

> <r_qp_dipole>
     3.852

> <r_qp_SASA>
   727.311

> <r_qp_FOSA>
   421.590

> <r_qp_FISA>
   128.680

> <r_qp_PISA>
   177.041

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1327.321

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0111790

> <r_qp_ACxDN^.5/SA>
   0.0119070

> <r_qp_glob>
   0.8030860

> <r_qp_QPpolrz>
    44.161

> <r_qp_QPlogPC16>
    13.422

> <r_qp_QPlogPoct>
    21.609

> <r_qp_QPlogPw>
    11.324

> <r_qp_QPlogPo/w>
     4.465

> <r_qp_QPlogS>
    -6.228

> <r_qp_CIQPlogS>
    -6.160

> <r_qp_QPlogHERG>
    -5.563

> <r_qp_QPPCaco>
   596.517

> <r_qp_QPlogBB>
    -1.189

> <r_qp_QPPMDCK>
   283.025

> <r_qp_QPlogKp>
    -2.595

> <r_qp_IP(eV)>
     9.043

> <r_qp_EA(eV)>
     0.250

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.798

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.076

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000614

$$$$
JFA_UY_025_1
                    3D
 Structure written by MMmdl.
 45 46  0  0  1  0            999 V2000
    1.1600    0.5620   -1.0760 C   0  0  0  0  0  0
    2.3160    1.3130   -0.5750 C   0  0  0  0  0  0
    2.4810    2.2840   -1.0370 H   0  0  0  0  0  0
    0.0020    1.2690   -1.4350 C   0  0  0  0  0  0
   -0.0420    2.3500   -1.3150 H   0  0  0  0  0  0
   -1.1150    0.6000   -1.9440 C   0  0  0  0  0  0
   -2.0000    1.1710   -2.2070 H   0  0  0  0  0  0
   -1.0690   -0.7810   -2.1040 C   0  0  0  0  0  0
   -2.1340   -1.4740   -2.5980 O   0  0  0  0  0  0
   -2.8490   -0.8450   -2.7890 H   0  0  0  0  0  0
    0.0740   -1.4980   -1.7680 C   0  0  0  0  0  0
    0.1000   -2.5750   -1.9080 H   0  0  0  0  0  0
    1.1890   -0.8270   -1.2600 C   0  0  0  0  0  0
    2.0810   -1.4020   -1.0240 H   0  0  0  0  0  0
    3.1260    0.8870    0.4050 C   0  0  0  0  0  0
    4.2620    1.6310    0.9160 C   0  0  0  0  0  0
    4.4820    2.8580    0.3120 O   0  0  0  0  0  0
    5.2780    3.2530    0.7420 H   0  0  0  0  0  0
    5.0390    1.1620    1.9030 C   0  0  0  0  0  0
    4.8630    0.2030    2.3760 H   0  0  0  0  0  0
    2.9330   -0.0720    0.8790 H   0  0  0  0  0  0
    6.1870    1.9680    2.3910 C   0  0  0  0  0  0
    6.9900    1.3870    3.5340 C   0  0  0  0  0  0
    8.1860    2.2690    3.8890 C   0  0  0  0  0  0
    8.9520    1.7160    5.0660 C   0  0  0  0  0  0
    7.8540    3.2900    4.1200 H   0  0  0  0  0  0
    8.8560    2.3670    3.0260 H   0  0  0  0  0  0
    7.3350    0.3870    3.2440 H   0  0  0  0  0  0
    6.3240    1.2840    4.3990 H   0  0  0  0  0  0
    6.4290    3.0550    1.8680 O   0  0  0  0  0  0
    8.5800    2.0680    6.3770 C   0  0  0  0  0  0
    7.7480    2.7500    6.5140 H   0  0  0  0  0  0
    9.2730    1.5440    7.4690 C   0  0  0  0  0  0
    9.0220    1.7990    8.7920 O   0  0  0  0  0  0
    7.9640    2.7080    9.0780 C   0  0  0  0  0  0
    7.9000    2.8130   10.1650 H   0  0  0  0  0  0
    7.0040    2.3200    8.7230 H   0  0  0  0  0  0
    8.1710    3.6990    8.6590 H   0  0  0  0  0  0
   10.3360    0.6640    7.2360 C   0  0  0  0  0  0
   11.0270    0.1400    8.2960 O   0  0  0  0  0  0
   10.5950    0.5280    9.0830 H   0  0  0  0  0  0
   10.7150    0.3010    5.9510 C   0  0  0  0  0  0
   11.5430   -0.3850    5.7990 H   0  0  0  0  0  0
   10.0190    0.8270    4.8640 C   0  0  0  0  0  0
   10.3130    0.5410    3.8560 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
  2 15  2  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 11  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 21  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
 19 22  1  0  0  0
 22 23  1  0  0  0
 22 30  2  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 25 31  2  0  0  0
 25 44  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 39  2  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
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
232

> <s_m_entry_name>
CamMedNP_druglike.232

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
12

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   340.375

> <r_qp_dipole>
     4.371

> <r_qp_SASA>
   676.293

> <r_qp_FOSA>
   195.958

> <r_qp_FISA>
   175.059

> <r_qp_PISA>
   305.276

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1146.787

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0166570

> <r_qp_ACxDN^.5/SA>
   0.0083650

> <r_qp_glob>
   0.7834630

> <r_qp_QPpolrz>
    34.951

> <r_qp_QPlogPC16>
    12.736

> <r_qp_QPlogPoct>
    16.600

> <r_qp_QPlogPw>
     8.836

> <r_qp_QPlogPo/w>
     3.746

> <r_qp_QPlogS>
    -5.018

> <r_qp_CIQPlogS>
    -5.161

> <r_qp_QPlogHERG>
    -6.492

> <r_qp_QPPCaco>
   216.677

> <r_qp_QPlogBB>
    -2.061

> <r_qp_QPPMDCK>
    94.720

> <r_qp_QPlogKp>
    -2.518

> <r_qp_IP(eV)>
     8.866

> <r_qp_EA(eV)>
     0.797

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.361

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.685

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.602

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.009903

$$$$
ZTF_UY_201_1
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    0.8310    0.7090   -0.6490 C   0  0  0  0  0  0
   -0.5620    0.9020   -0.6740 C   0  0  0  0  0  0
   -1.2140    1.6620   -1.8140 C   0  0  0  0  0  0
   -1.8190    0.7400   -2.8380 C   0  0  0  0  0  0
   -1.1120    0.0200   -3.2540 H   0  0  0  0  0  0
   -3.0890    0.7090   -3.2900 C   0  0  0  0  0  0
   -4.1950    1.6350   -2.8660 C   0  0  0  0  0  0
   -3.8790    2.3980   -2.1520 H   0  0  0  0  0  0
   -5.0040    1.0630   -2.3990 H   0  0  0  0  0  0
   -4.6030    2.1580   -3.7380 H   0  0  0  0  0  0
   -3.5030   -0.3090   -4.3220 C   0  0  0  0  0  0
   -3.8610    0.1930   -5.2280 H   0  0  0  0  0  0
   -4.3100   -0.9380   -3.9310 H   0  0  0  0  0  0
   -2.6800   -0.9700   -4.6120 H   0  0  0  0  0  0
   -0.4830    2.3030   -2.3200 H   0  0  0  0  0  0
   -1.9400    2.3610   -1.3880 H   0  0  0  0  0  0
   -1.3250    0.3690    0.3850 C   0  0  0  0  0  0
   -2.6920    0.4870    0.3900 O   0  0  0  0  0  0
   -3.0050    0.5040   -0.5300 H   0  0  0  0  0  0
   -0.7320   -0.2980    1.4730 C   0  0  0  0  0  0
   -1.5750   -0.8770    2.5900 C   0  0  0  0  0  0
   -2.4650   -0.2610    2.7480 H   0  0  0  0  0  0
   -1.0320   -0.7960    3.5400 H   0  0  0  0  0  0
   -1.9090   -2.3280    2.3570 C   0  0  0  0  0  0
   -1.0430   -2.9870    2.4250 H   0  0  0  0  0  0
   -3.1100   -2.8810    2.0980 C   0  0  0  0  0  0
   -4.4050   -2.1290    1.9710 C   0  0  0  0  0  0
   -4.3080   -1.0540    2.1300 H   0  0  0  0  0  0
   -5.1290   -2.5010    2.7040 H   0  0  0  0  0  0
   -4.8250   -2.2740    0.9700 H   0  0  0  0  0  0
   -3.2370   -4.3690    1.8990 C   0  0  0  0  0  0
   -3.9180   -4.7940    2.6440 H   0  0  0  0  0  0
   -2.2770   -4.8860    1.9930 H   0  0  0  0  0  0
   -3.6340   -4.5850    0.9010 H   0  0  0  0  0  0
    0.6580   -0.4610    1.4680 C   0  0  0  0  0  0
    1.2440   -1.1310    2.5160 O   0  0  0  0  0  0
    2.2190   -1.1560    2.3480 H   0  0  0  0  0  0
    1.4320    0.0370    0.4120 C   0  0  0  0  0  0
    2.8890   -0.1480    0.4100 C   0  0  0  0  0  0
    3.4040   -0.7450    1.3530 O   0  0  0  0  0  0
    3.6490    0.3960   -0.7370 C   0  0  0  0  0  0
    2.9320    1.0220   -1.6790 C   0  0  0  0  0  0
    3.3620    1.4860   -2.5600 H   0  0  0  0  0  0
    1.5710    1.2000   -1.6990 O   0  0  0  0  0  0
    5.1150    0.3040   -0.8410 C   0  0  0  0  0  0
    5.7290   -0.1820   -2.0080 C   0  0  0  0  0  0
    5.1280   -0.5200   -2.8500 H   0  0  0  0  0  0
    7.1220   -0.2500   -2.1110 C   0  0  0  0  0  0
    7.5690   -0.6280   -3.0250 H   0  0  0  0  0  0
    7.9080    0.1680   -1.0420 C   0  0  0  0  0  0
    9.2720    0.1290   -1.1020 O   0  0  0  0  0  0
    9.5400   -0.2170   -1.9690 H   0  0  0  0  0  0
    7.3220    0.6400    0.1260 C   0  0  0  0  0  0
    7.9450    0.9580    0.9570 H   0  0  0  0  0  0
    5.9290    0.7060    0.2280 C   0  0  0  0  0  0
    5.4880    1.0800    1.1500 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 35  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  2  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
 35 36  1  0  0  0
 35 38  2  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  2  0  0  0
 41 45  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 45 46  2  0  0  0
 45 55  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
233

> <s_m_entry_name>
CamMedNP_druglike.233

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     7.269

> <r_qp_SASA>
   728.057

> <r_qp_FOSA>
   373.289

> <r_qp_FISA>
   123.250

> <r_qp_PISA>
   231.519

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1320.552

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0400090

> <r_qp_ACxDN^.5/SA>
   0.0072840

> <r_qp_glob>
   0.7995330

> <r_qp_QPpolrz>
    43.769

> <r_qp_QPlogPC16>
    13.488

> <r_qp_QPlogPoct>
    19.747

> <r_qp_QPlogPw>
     8.743

> <r_qp_QPlogPo/w>
     5.226

> <r_qp_QPlogS>
    -6.673

> <r_qp_CIQPlogS>
    -6.833

> <r_qp_QPlogHERG>
    -5.880

> <r_qp_QPPCaco>
   671.620

> <r_qp_QPlogBB>
    -1.204

> <r_qp_QPPMDCK>
   321.730

> <r_qp_QPlogKp>
    -2.207

> <r_qp_IP(eV)>
     8.905

> <r_qp_EA(eV)>
     0.707

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     1.055

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.184

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.029

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000536

$$$$
ZTF_UY_236
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.1850   -2.1040    0.3470 C   0  0  0  0  0  0
   -0.1160   -2.5600    0.0670 C   0  0  0  0  0  0
   -0.3290   -3.8140   -0.7620 C   0  0  0  0  0  0
   -0.6540   -5.0100    0.0920 C   0  0  0  0  0  0
    0.0870   -5.2120    0.8670 H   0  0  0  0  0  0
   -1.7160   -5.8350    0.0050 C   0  0  0  0  0  0
   -2.8190   -5.7430   -1.0130 C   0  0  0  0  0  0
   -2.6760   -4.9450   -1.7440 H   0  0  0  0  0  0
   -3.7760   -5.5640   -0.5120 H   0  0  0  0  0  0
   -2.8940   -6.6820   -1.5720 H   0  0  0  0  0  0
   -1.8690   -6.9810    0.9720 C   0  0  0  0  0  0
   -1.8800   -7.9340    0.4330 H   0  0  0  0  0  0
   -2.8070   -6.8840    1.5280 H   0  0  0  0  0  0
   -1.0540   -7.0240    1.7030 H   0  0  0  0  0  0
    0.5660   -4.0480   -1.3500 H   0  0  0  0  0  0
   -1.0980   -3.6010   -1.5100 H   0  0  0  0  0  0
   -1.2040   -1.8170    0.5730 C   0  0  0  0  0  0
   -2.4950   -2.2320    0.3680 O   0  0  0  0  0  0
   -2.5030   -3.1910    0.2170 H   0  0  0  0  0  0
   -1.0200   -0.6280    1.3040 C   0  0  0  0  0  0
    0.2900   -0.1960    1.5440 C   0  0  0  0  0  0
    0.4760    0.9690    2.2500 O   0  0  0  0  0  0
    1.4520    1.1180    2.3300 H   0  0  0  0  0  0
    1.3820   -0.9350    1.0760 C   0  0  0  0  0  0
    2.7530   -0.4790    1.3420 C   0  0  0  0  0  0
    2.9110    0.5560    1.9860 O   0  0  0  0  0  0
    3.8650   -1.2960    0.8070 C   0  0  0  0  0  0
    5.2820   -0.9550    1.0170 C   0  0  0  0  0  0
    3.5180   -2.4020    0.1360 C   0  0  0  0  0  0
    4.2280   -3.1020   -0.2890 H   0  0  0  0  0  0
    2.2440   -2.8460   -0.1210 O   0  0  0  0  0  0
    6.1820   -0.9120   -0.0610 C   0  0  0  0  0  0
    5.8410   -1.1110   -1.0750 H   0  0  0  0  0  0
    7.5320   -0.6060    0.1430 C   0  0  0  0  0  0
    8.2050   -0.5800   -0.7080 H   0  0  0  0  0  0
    7.9860   -0.3380    1.4300 C   0  0  0  0  0  0
    9.2950   -0.0440    1.6780 O   0  0  0  0  0  0
    9.7870   -0.0640    0.8410 H   0  0  0  0  0  0
    7.1100   -0.3630    2.5100 C   0  0  0  0  0  0
    7.4730   -0.1460    3.5100 H   0  0  0  0  0  0
    5.7610   -0.6690    2.3040 C   0  0  0  0  0  0
    5.0900   -0.6840    3.1610 H   0  0  0  0  0  0
   -2.2030    0.1840    1.7880 C   0  0  0  0  0  0
   -1.9640    0.6390    2.7590 H   0  0  0  0  0  0
   -3.0470   -0.4740    2.0150 H   0  0  0  0  0  0
   -2.5690    1.2850    0.8270 C   0  0  0  0  0  0
   -1.8260    2.0810    0.7770 H   0  0  0  0  0  0
   -3.6730    1.3960    0.0630 C   0  0  0  0  0  0
   -4.7960    0.3980    0.0040 C   0  0  0  0  0  0
   -4.6610   -0.4560    0.6700 H   0  0  0  0  0  0
   -4.8950    0.0060   -1.0140 H   0  0  0  0  0  0
   -5.7400    0.8790    0.2800 H   0  0  0  0  0  0
   -3.8580    2.5870   -0.8410 C   0  0  0  0  0  0
   -3.9430    2.2630   -1.8830 H   0  0  0  0  0  0
   -3.0220    3.2920   -0.7800 H   0  0  0  0  0  0
   -4.7700    3.1300   -0.5700 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 43  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
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 28 32  2  0  0  0
 28 41  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
M  END
> <s_m_entry_id>
234

> <s_m_entry_name>
CamMedNP_druglike.234

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     7.115

> <r_qp_SASA>
   737.989

> <r_qp_FOSA>
   385.036

> <r_qp_FISA>
   121.615

> <r_qp_PISA>
   231.337

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1322.685

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0382760

> <r_qp_ACxDN^.5/SA>
   0.0071860

> <r_qp_glob>
   0.7896230

> <r_qp_QPpolrz>
    43.852

> <r_qp_QPlogPC16>
    13.529

> <r_qp_QPlogPoct>
    19.700

> <r_qp_QPlogPw>
     8.754

> <r_qp_QPlogPo/w>
     5.246

> <r_qp_QPlogS>
    -6.851

> <r_qp_CIQPlogS>
    -6.833

> <r_qp_QPlogHERG>
    -6.039

> <r_qp_QPPCaco>
   696.019

> <r_qp_QPlogBB>
    -1.219

> <r_qp_QPPMDCK>
   334.381

> <r_qp_QPlogKp>
    -2.178

> <r_qp_IP(eV)>
     8.897

> <r_qp_EA(eV)>
     0.699

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     1.057

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.582

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.937

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.00038

$$$$
AN_UY_035
                    3D
 Structure written by MMmdl.
 59 61  0  0  1  0            999 V2000
    1.0290   -0.0650   -0.2140 C   0  0  0  0  0  0
   -0.2460    0.3130   -0.6660 C   0  0  0  0  0  0
   -0.4460    1.6080   -1.4390 C   0  0  0  0  0  0
   -0.8140    1.3690   -2.9130 C   0  0  1  0  0  0
   -0.1400    0.6180   -3.3430 H   0  0  0  0  0  0
   -2.1410    0.8130   -2.9620 O   0  0  0  0  0  0
   -2.3930    0.8160   -3.9070 H   0  0  0  0  0  0
   -0.8010    2.6350   -3.7460 C   0  0  0  0  0  0
   -1.7360    3.7440   -3.3440 C   0  0  0  0  0  0
   -1.4770    4.1280   -2.3530 H   0  0  0  0  0  0
   -2.7710    3.3880   -3.3220 H   0  0  0  0  0  0
   -1.6960    4.5870   -4.0420 H   0  0  0  0  0  0
    0.0050    2.7650   -4.8130 C   0  0  0  0  0  0
    0.0120    3.6700   -5.4150 H   0  0  0  0  0  0
    0.6840    1.9740   -5.1160 H   0  0  0  0  0  0
    0.4500    2.2360   -1.3780 H   0  0  0  0  0  0
   -1.2410    2.1680   -0.9270 H   0  0  0  0  0  0
   -1.3390   -0.5240   -0.3480 C   0  0  0  0  0  0
   -2.5960   -0.2200   -0.8110 O   0  0  0  0  0  0
   -2.5050    0.2330   -1.6910 H   0  0  0  0  0  0
   -1.1950   -1.6860    0.4300 C   0  0  0  0  0  0
   -2.3890   -2.5380    0.8050 C   0  0  0  0  0  0
   -2.8970   -2.2370    2.1910 C   0  0  0  0  0  0
   -2.2250   -2.5760    2.9800 H   0  0  0  0  0  0
   -4.0470   -1.6350    2.5500 C   0  0  0  0  0  0
   -5.0810   -1.1010    1.5990 C   0  0  0  0  0  0
   -4.8280   -1.2460    0.5470 H   0  0  0  0  0  0
   -5.2150   -0.0260    1.7560 H   0  0  0  0  0  0
   -6.0420   -1.5960    1.7730 H   0  0  0  0  0  0
   -4.3830   -1.4350    4.0050 C   0  0  0  0  0  0
   -3.6090   -1.8310    4.6710 H   0  0  0  0  0  0
   -5.3220   -1.9430    4.2500 H   0  0  0  0  0  0
   -4.4960   -0.3680    4.2250 H   0  0  0  0  0  0
   -2.1050   -3.5980    0.7630 H   0  0  0  0  0  0
   -3.1740   -2.4520    0.0470 H   0  0  0  0  0  0
    0.0900   -2.0210    0.8740 C   0  0  0  0  0  0
    0.2490   -3.1540    1.6370 O   0  0  0  0  0  0
    1.2120   -3.2330    1.8540 H   0  0  0  0  0  0
    1.1910   -1.2210    0.5460 C   0  0  0  0  0  0
    2.5330   -1.5890    1.0140 C   0  0  0  0  0  0
    2.6600   -2.6090    1.6890 O   0  0  0  0  0  0
    3.6550   -0.6990    0.6430 C   0  0  0  0  0  0
    5.0450   -0.9750    1.0370 C   0  0  0  0  0  0
    3.3460    0.3700   -0.1010 C   0  0  0  0  0  0
    4.0730    1.0920   -0.4560 H   0  0  0  0  0  0
    2.0980    0.7330   -0.5440 O   0  0  0  0  0  0
    5.6130   -2.2320    0.7900 C   0  0  0  0  0  0
    5.0320   -3.0150    0.3080 H   0  0  0  0  0  0
    6.9320   -2.5030    1.1640 C   0  0  0  0  0  0
    7.3460   -3.4900    0.9690 H   0  0  0  0  0  0
    7.7100   -1.5200    1.7850 C   0  0  0  0  0  0
    9.1130   -1.8250    2.2200 C   0  0  0  0  0  0
    9.5810   -2.5530    1.5490 H   0  0  0  0  0  0
    9.1100   -2.2300    3.2360 H   0  0  0  0  0  0
    9.7330   -0.9220    2.2000 H   0  0  0  0  0  0
    7.1400   -0.2700    2.0500 C   0  0  0  0  0  0
    7.7190    0.5000    2.5540 H   0  0  0  0  0  0
    5.8210    0.0010    1.6760 C   0  0  0  0  0  0
    5.4040    0.9800    1.9010 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 39  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 17  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 13  2  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  1  0  0  0
 18 19  1  0  0  0
 18 21  2  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 22 34  1  0  0  0
 22 35  1  0  0  0
 23 24  1  0  0  0
 23 25  2  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
 36 37  1  0  0  0
 36 39  2  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 43 47  2  0  0  0
 43 58  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 51 52  1  0  0  0
 51 56  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 56 57  1  0  0  0
 56 58  2  0  0  0
 58 59  1  0  0  0
M  END
> <s_m_entry_id>
235

> <s_m_entry_name>
CamMedNP_druglike.235

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   420.504

> <r_qp_dipole>
     9.109

> <r_qp_SASA>
   765.025

> <r_qp_FOSA>
   432.436

> <r_qp_FISA>
    91.111

> <r_qp_PISA>
   241.478

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1372.791

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0604380

> <r_qp_ACxDN^.5/SA>
   0.0086880

> <r_qp_glob>
   0.7808340

> <r_qp_QPpolrz>
    45.312

> <r_qp_QPlogPC16>
    13.896

> <r_qp_QPlogPoct>
    20.833

> <r_qp_QPlogPw>
     9.396

> <r_qp_QPlogPo/w>
     5.400

> <r_qp_QPlogS>
    -6.854

> <r_qp_CIQPlogS>
    -6.758

> <r_qp_QPlogHERG>
    -6.230

> <r_qp_QPPCaco>
  1354.866

> <r_qp_QPlogBB>
    -0.975

> <r_qp_QPPMDCK>
   686.933

> <r_qp_QPlogKp>
    -1.484

> <r_qp_IP(eV)>
     8.812

> <r_qp_EA(eV)>
     0.592

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.971

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.578

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.001933

$$$$
ETS_UY_051
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    1.3590    0.5360    0.3430 C   0  0  0  0  0  0
    0.1260    1.2010    0.5050 C   0  0  0  0  0  0
    0.0880    2.5470    1.2050 C   0  0  0  0  0  0
    0.1980    3.6930    0.2340 C   0  0  0  0  0  0
   -0.5960    3.7300   -0.5130 H   0  0  0  0  0  0
    1.1410    4.6540    0.1820 C   0  0  0  0  0  0
    2.3120    4.7810    1.1150 C   0  0  0  0  0  0
    2.3190    4.0400    1.9160 H   0  0  0  0  0  0
    2.3070    5.7680    1.5920 H   0  0  0  0  0  0
    3.2490    4.6750    0.5580 H   0  0  0  0  0  0
    1.0860    5.7210   -0.8810 C   0  0  0  0  0  0
    1.0090    6.7110   -0.4210 H   0  0  0  0  0  0
    0.2290    5.6000   -1.5520 H   0  0  0  0  0  0
    1.9930    5.6920   -1.4950 H   0  0  0  0  0  0
    0.8540    2.5780    1.9850 H   0  0  0  0  0  0
   -0.8480    2.6480    1.7670 H   0  0  0  0  0  0
   -1.0360    0.5900   -0.0180 C   0  0  0  0  0  0
   -2.2700    1.1810    0.0820 O   0  0  0  0  0  0
   -2.1910    2.1030    0.3670 H   0  0  0  0  0  0
   -0.9940   -0.6600   -0.6690 C   0  0  0  0  0  0
   -2.2570   -1.3120   -1.1920 C   0  0  0  0  0  0
   -2.9980   -2.0730   -0.1220 C   0  0  0  0  0  0
   -3.4260   -1.4300    0.6480 H   0  0  0  0  0  0
   -3.1930   -3.4020   -0.0220 C   0  0  0  0  0  0
   -2.6720   -4.4330   -0.9840 C   0  0  0  0  0  0
   -2.0960   -4.0130   -1.8100 H   0  0  0  0  0  0
   -3.5050   -4.9950   -1.4190 H   0  0  0  0  0  0
   -2.0190   -5.1390   -0.4590 H   0  0  0  0  0  0
   -3.9790   -3.9740    1.1300 C   0  0  0  0  0  0
   -4.8510   -4.5220    0.7580 H   0  0  0  0  0  0
   -4.3410   -3.1990    1.8140 H   0  0  0  0  0  0
   -3.3560   -4.6620    1.7090 H   0  0  0  0  0  0
   -2.0280   -1.9320   -2.0630 H   0  0  0  0  0  0
   -2.9280   -0.5420   -1.5940 H   0  0  0  0  0  0
    0.2450   -1.2970   -0.7980 C   0  0  0  0  0  0
    0.3050   -2.5160   -1.4290 O   0  0  0  0  0  0
    1.2520   -2.8060   -1.4250 H   0  0  0  0  0  0
    1.4070   -0.6980   -0.3000 C   0  0  0  0  0  0
    2.7000   -1.3650   -0.4490 C   0  0  0  0  0  0
    2.7530   -2.4550   -1.0160 O   0  0  0  0  0  0
    3.8750   -0.6970    0.0930 C   0  0  0  0  0  0
    3.7040    0.5340    0.7180 C   0  0  0  0  0  0
    2.4840    1.1540    0.8440 O   0  0  0  0  0  0
    5.1380   -1.2840   -0.0110 C   0  0  0  0  0  0
    5.2640   -2.2480   -0.5000 H   0  0  0  0  0  0
    6.2470   -0.6270    0.5200 C   0  0  0  0  0  0
    7.2340   -1.0780    0.4430 H   0  0  0  0  0  0
    6.0920    0.6080    1.1520 C   0  0  0  0  0  0
    6.9670    1.1040    1.5610 H   0  0  0  0  0  0
    4.8220    1.1820    1.2490 C   0  0  0  0  0  0
    4.6610    2.3900    1.8710 O   0  0  0  0  0  0
    5.5240    2.7050    2.1860 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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 35  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 35 36  1  0  0  0
 35 38  2  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  2  0  0  0
 41 44  1  0  0  0
 42 43  1  0  0  0
 42 50  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
236

> <s_m_entry_name>
CamMedNP_druglike.236

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   380.440

> <r_qp_dipole>
     7.169

> <r_qp_SASA>
   682.016

> <r_qp_FOSA>
   365.139

> <r_qp_FISA>
   106.858

> <r_qp_PISA>
   210.019

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1227.369

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0418740

> <r_qp_ACxDN^.5/SA>
   0.0077760

> <r_qp_glob>
   0.8128690

> <r_qp_QPpolrz>
    40.476

> <r_qp_QPlogPC16>
    12.319

> <r_qp_QPlogPoct>
    18.565

> <r_qp_QPlogPw>
     8.595

> <r_qp_QPlogPo/w>
     4.728

> <r_qp_QPlogS>
    -6.012

> <r_qp_CIQPlogS>
    -6.182

> <r_qp_QPlogHERG>
    -5.562

> <r_qp_QPPCaco>
   960.655

> <r_qp_QPlogBB>
    -0.937

> <r_qp_QPPMDCK>
   473.705

> <r_qp_QPlogKp>
    -2.077

> <r_qp_IP(eV)>
     8.819

> <r_qp_EA(eV)>
     0.967

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.848

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.401

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.003097

$$$$
SO_UY_012
                    3D
 Structure written by MMmdl.
 40 43  0  0  1  0            999 V2000
    1.1320    0.8630    0.2900 C   0  0  0  0  0  0
   -0.1140    1.4260    0.5880 C   0  0  0  0  0  0
   -0.1880    2.4680    0.8780 H   0  0  0  0  0  0
   -2.4770    1.1370    0.7580 O   0  0  0  0  0  0
   -2.3760    2.0620    1.0320 H   0  0  0  0  0  0
    2.4910   -0.8170   -0.3220 O   0  0  0  0  0  0
   -1.2400    0.6030    0.4840 C   0  0  0  0  0  0
   -1.1560   -0.7520    0.0960 C   0  0  0  0  0  0
    0.0980   -1.3570   -0.1720 C   0  0  0  0  0  0
    1.1930   -0.4740   -0.0720 C   0  0  0  0  0  0
    3.2700    0.2870   -0.1200 C   0  0  0  0  0  0
    4.7040    0.1130   -0.3410 C   0  0  0  0  0  0
    2.4690    1.3440    0.2600 C   0  0  0  0  0  0
    2.7970    2.3480    0.4890 H   0  0  0  0  0  0
    5.2270   -1.1170   -0.7700 C   0  0  0  0  0  0
    4.5740   -1.9690   -0.9480 H   0  0  0  0  0  0
    6.5960   -1.2720   -0.9800 C   0  0  0  0  0  0
    7.0390   -2.4930   -1.3990 O   0  0  0  0  0  0
    8.0040   -2.4560   -1.5020 H   0  0  0  0  0  0
    7.4740   -0.2180   -0.7680 C   0  0  0  0  0  0
    8.5420   -0.3230   -0.9270 H   0  0  0  0  0  0
    6.9640    1.0030   -0.3420 C   0  0  0  0  0  0
    7.8520    2.0200   -0.1430 O   0  0  0  0  0  0
    7.3750    2.8130    0.1520 H   0  0  0  0  0  0
    5.5950    1.1790   -0.1280 C   0  0  0  0  0  0
    5.2240    2.1430    0.2060 H   0  0  0  0  0  0
   -2.3790   -1.3880    0.0650 O   0  0  0  0  0  0
   -2.5120   -2.5220   -0.7820 C   0  0  0  0  0  0
   -2.0860   -2.3340   -1.7760 H   0  0  0  0  0  0
   -3.5840   -2.6780   -0.9460 H   0  0  0  0  0  0
   -1.9170   -3.7230   -0.1090 C   0  0  0  0  0  0
   -2.8570   -4.7360    0.4660 C   0  0  0  0  0  0
   -2.3250   -5.5570    0.9580 H   0  0  0  0  0  0
   -3.4800   -5.1670   -0.3230 H   0  0  0  0  0  0
   -3.5100   -4.2680    1.2100 H   0  0  0  0  0  0
   -0.5810   -3.8260   -0.0200 C   0  0  0  0  0  0
   -0.1310   -4.6870    0.4670 H   0  0  0  0  0  0
    0.3460   -2.7890   -0.5780 C   0  0  0  0  0  0
    0.3510   -2.8540   -1.6730 H   0  0  0  0  0  0
    1.3570   -3.0750   -0.2570 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  6 10  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 12 15  2  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 17  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 25  2  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 27 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 36  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
M  END
> <s_m_entry_id>
237

> <s_m_entry_name>
CamMedNP_druglike.237

> <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>
-2

> <r_qp_mol_MW>
   324.332

> <r_qp_dipole>
     2.461

> <r_qp_SASA>
   572.060

> <r_qp_FOSA>
   181.573

> <r_qp_FISA>
   158.808

> <r_qp_PISA>
   231.679

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   990.811

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0061110

> <r_qp_ACxDN^.5/SA>
   0.0105970

> <r_qp_glob>
   0.8402030

> <r_qp_QPpolrz>
    33.784

> <r_qp_QPlogPC16>
    10.821

> <r_qp_QPlogPoct>
    17.513

> <r_qp_QPlogPw>
    10.932

> <r_qp_QPlogPo/w>
     2.797

> <r_qp_QPlogS>
    -4.591

> <r_qp_CIQPlogS>
    -4.947

> <r_qp_QPlogHERG>
    -5.223

> <r_qp_QPPCaco>
   308.973

> <r_qp_QPlogBB>
    -1.117

> <r_qp_QPPMDCK>
   139.000

> <r_qp_QPlogKp>
    -3.342

> <r_qp_IP(eV)>
     8.440

> <r_qp_EA(eV)>
     0.783

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.336

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.889

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.094

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.003781

$$$$
AN_UY_160
                    3D
 Structure written by MMmdl.
 60 62  0  0  1  0            999 V2000
    1.1580    1.1990    0.0640 C   0  0  0  0  0  0
   -0.1250    1.8940    0.3430 C   0  0  0  0  0  0
   -0.2020    2.7990    1.1720 O   0  0  0  0  0  0
   -1.3580    1.5210   -0.4580 C   0  0  0  0  0  0
   -1.6320    2.4220   -1.0220 H   0  0  0  0  0  0
   -2.1560    1.3040    0.2630 H   0  0  0  0  0  0
   -1.1850    0.3410   -1.4120 C   0  0  2  0  0  0
   -2.3240    0.3300   -2.4370 C   0  0  0  0  0  0
   -3.2970    0.2550   -1.9360 H   0  0  0  0  0  0
   -2.2470   -0.5430   -3.0960 H   0  0  0  0  0  0
   -2.3220    1.2320   -3.0570 H   0  0  0  0  0  0
   -1.2990   -0.8930   -0.6920 O   0  0  0  0  0  0
   -0.5440   -0.9920   -0.0880 H   0  0  0  0  0  0
    0.1640    0.4100   -2.1340 C   0  0  0  0  0  0
    0.2110    1.2800   -2.8000 H   0  0  0  0  0  0
    0.2910   -0.4930   -2.7440 H   0  0  0  0  0  0
    1.2980    0.5050   -1.1450 C   0  0  0  0  0  0
    2.5200   -0.1130   -1.4530 C   0  0  0  0  0  0
    2.6220   -0.6350   -2.4050 H   0  0  0  0  0  0
    3.5980   -0.0980   -0.5560 C   0  0  0  0  0  0
    3.4640    0.5700    0.6800 C   0  0  0  0  0  0
    2.2290    1.2160    0.9690 C   0  0  0  0  0  0
    2.0800    1.8370    2.1870 O   0  0  0  0  0  0
    2.9380    1.7510    2.6610 H   0  0  0  0  0  0
    4.7990   -0.7600   -0.8730 C   0  0  0  0  0  0
    4.8870   -1.2520   -1.8390 H   0  0  0  0  0  0
    5.8610   -0.7940    0.0310 C   0  0  0  0  0  0
    7.0460   -1.4480   -0.1680 O   0  0  0  0  0  0
    7.0060   -2.5700   -1.0500 C   0  0  0  0  0  0
    8.1320   -3.4820   -0.6740 C   0  0  0  0  0  0
    9.0680   -3.1820   -1.1470 H   0  0  0  0  0  0
    8.1620   -4.5730    0.1200 C   0  0  0  0  0  0
    9.4800   -5.3070    0.2740 C   0  0  0  0  0  0
   10.2840   -4.8650   -0.3250 H   0  0  0  0  0  0
    9.3710   -6.3500   -0.0440 H   0  0  0  0  0  0
    9.8030   -5.2930    1.3200 H   0  0  0  0  0  0
    7.0610   -5.2130    0.9560 C   0  0  0  0  0  0
    5.6690   -4.5790    1.0270 C   0  0  0  0  0  0
    4.7860   -5.2890    2.0200 C   0  0  0  0  0  0
    4.5050   -6.2990    1.7180 H   0  0  0  0  0  0
    4.3060   -4.8180    3.1870 C   0  0  0  0  0  0
    3.4030   -5.6710    4.0410 C   0  0  0  0  0  0
    3.2020   -6.6480    3.5900 H   0  0  0  0  0  0
    2.4400   -5.1710    4.1910 H   0  0  0  0  0  0
    3.8600   -5.8460    5.0210 H   0  0  0  0  0  0
    4.5980   -3.4610    3.7650 C   0  0  0  0  0  0
    4.9540   -3.5600    4.7960 H   0  0  0  0  0  0
    3.6870   -2.8520    3.7740 H   0  0  0  0  0  0
    5.3650   -2.9080    3.2200 H   0  0  0  0  0  0
    5.1760   -4.6600    0.0520 H   0  0  0  0  0  0
    5.7500   -3.5170    1.2660 H   0  0  0  0  0  0
    7.4440   -5.2810    1.9840 H   0  0  0  0  0  0
    6.9440   -6.2490    0.6060 H   0  0  0  0  0  0
    7.1670   -2.2170   -2.0760 H   0  0  0  0  0  0
    6.0500   -3.0940   -1.0370 H   0  0  0  0  0  0
    5.7570   -0.1160    1.2420 C   0  0  0  0  0  0
    6.5960   -0.1360    1.9320 H   0  0  0  0  0  0
    4.5740    0.5490    1.5570 C   0  0  0  0  0  0
    4.4580    1.2050    2.7640 O   0  0  0  0  0  0
    5.3040    1.1180    3.2410 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 17  2  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  4  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 12  1  0  0  0
  7 14  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
 14 16  1  0  0  0
 14 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  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
 27 56  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 52  1  0  0  0
 37 53  1  0  0  0
 38 39  1  0  0  0
 38 50  1  0  0  0
 38 51  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 56 57  1  0  0  0
 56 58  2  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
M  END
> <s_m_entry_id>
238

> <s_m_entry_name>
CamMedNP_druglike.238

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   410.509

> <r_qp_dipole>
     6.933

> <r_qp_SASA>
   701.023

> <r_qp_FOSA>
   444.000

> <r_qp_FISA>
   142.156

> <r_qp_PISA>
   114.867

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1318.839

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0364470

> <r_qp_ACxDN^.5/SA>
   0.0080690

> <r_qp_glob>
   0.8296480

> <r_qp_QPpolrz>
    41.944

> <r_qp_QPlogPC16>
    12.717

> <r_qp_QPlogPoct>
    19.196

> <r_qp_QPlogPw>
     8.038

> <r_qp_QPlogPo/w>
     4.860

> <r_qp_QPlogS>
    -5.945

> <r_qp_CIQPlogS>
    -6.506

> <r_qp_QPlogHERG>
    -4.836

> <r_qp_QPPCaco>
   444.459

> <r_qp_QPlogBB>
    -1.356

> <r_qp_QPPMDCK>
   205.920

> <r_qp_QPlogKp>
    -2.871

> <r_qp_IP(eV)>
     8.469

> <r_qp_EA(eV)>
     0.867

> <i_qp_#metab>
12

> <r_qp_QPlogKhsa>
     0.975

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.865

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000627

$$$$
DPG_UY_009
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    1.4020    0.7430    0.8540 C   0  0  0  0  0  0
    0.5220    1.8220    0.6270 C   0  0  0  0  0  0
    0.8950    2.7680    0.2440 H   0  0  0  0  0  0
   -0.8420    1.6680    0.8970 C   0  0  0  0  0  0
   -1.5210    2.4990    0.7220 H   0  0  0  0  0  0
   -1.3380    0.4610    1.3850 C   0  0  0  0  0  0
   -2.4020    0.3590    1.5880 H   0  0  0  0  0  0
   -0.4880   -0.6240    1.6190 C   0  0  0  0  0  0
   -0.8760   -1.5640    1.9990 H   0  0  0  0  0  0
    0.8750   -0.4530    1.3440 C   0  0  0  0  0  0
    1.9230   -1.3320    1.4770 N   0  0  0  0  0  0
    1.8370   -2.2820    1.8120 H   0  0  0  0  0  0
    3.0930   -0.7370    1.0900 C   0  0  0  0  0  0
    4.0270   -1.2820    1.1290 H   0  0  0  0  0  0
    2.8140    0.5560    0.6950 C   0  0  0  0  0  0
    3.8030    1.5620    0.1990 C   0  0  0  0  0  0
    4.3190    2.4660    1.3210 C   0  0  0  0  0  0
    5.2310    3.4830    0.8280 N   0  0  0  0  0  0
    4.8680    4.4170    0.6840 H   0  0  0  0  0  0
    4.8340    1.8730    2.0860 H   0  0  0  0  0  0
    3.4900    2.9910    1.8090 H   0  0  0  0  0  0
    3.3440    2.1730   -0.5870 H   0  0  0  0  0  0
    4.6440    1.0420   -0.2790 H   0  0  0  0  0  0
    6.5550    3.2020    0.5650 C   0  0  0  0  0  0
    7.3080    4.3790    0.0770 C   0  0  0  0  0  0
    6.7850    5.3230   -0.0160 H   0  0  0  0  0  0
    8.6060    4.2530   -0.2190 C   0  0  0  0  0  0
    9.4510    5.3510   -0.7000 C   0  0  0  0  0  0
    9.1080    3.2960   -0.0870 H   0  0  0  0  0  0
    7.0700    2.0990    0.7070 O   0  0  0  0  0  0
   10.7920    5.4030   -0.2910 C   0  0  0  0  0  0
   11.1770    4.6520    0.3970 H   0  0  0  0  0  0
   11.6640    6.4080   -0.7390 C   0  0  0  0  0  0
   12.9240    6.2870   -0.2170 O   0  0  0  0  0  0
   13.9130    7.2240   -0.6140 C   0  0  0  0  0  0
   14.8460    6.9510   -0.1090 H   0  0  0  0  0  0
   13.6550    8.2360   -0.2870 H   0  0  0  0  0  0
   14.1020    7.1730   -1.6900 H   0  0  0  0  0  0
   11.1750    7.3740   -1.6240 C   0  0  0  0  0  0
   11.9700    8.3810   -2.0970 O   0  0  0  0  0  0
   11.4460    8.9450   -2.6880 H   0  0  0  0  0  0
    9.8440    7.3260   -2.0520 C   0  0  0  0  0  0
    9.4510    8.0620   -2.7490 H   0  0  0  0  0  0
    8.9900    6.3170   -1.5970 C   0  0  0  0  0  0
    7.9670    6.2930   -1.9660 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  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 22  1  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 24 25  1  0  0  0
 24 30  2  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 28 31  2  0  0  0
 28 44  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 39  2  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
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
239

> <s_m_entry_name>
CamMedNP_druglike.239

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.390

> <r_qp_dipole>
     3.931

> <r_qp_SASA>
   651.357

> <r_qp_FOSA>
   179.173

> <r_qp_FISA>
   115.629

> <r_qp_PISA>
   356.555

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.006

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0137950

> <r_qp_ACxDN^.5/SA>
   0.0106370

> <r_qp_glob>
   0.8007430

> <r_qp_QPpolrz>
    36.937

> <r_qp_QPlogPC16>
    12.619

> <r_qp_QPlogPoct>
    18.698

> <r_qp_QPlogPw>
    11.068

> <r_qp_QPlogPo/w>
     3.843

> <r_qp_QPlogS>
    -5.022

> <r_qp_CIQPlogS>
    -5.148

> <r_qp_QPlogHERG>
    -6.457

> <r_qp_QPPCaco>
   793.217

> <r_qp_QPlogBB>
    -1.121

> <r_qp_QPPMDCK>
   385.128

> <r_qp_QPlogKp>
    -1.626

> <r_qp_IP(eV)>
     8.194

> <r_qp_EA(eV)>
     0.391

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.367

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.575

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.075575

$$$$
SNG_UY_054
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    1.2570    0.7300    0.3090 C   0  0  0  0  0  0
    0.1100    1.4860   -0.2410 C   0  0  0  0  0  0
    0.2730    2.5730   -0.7810 O   0  0  0  0  0  0
   -1.2270    0.8530   -0.1910 C   0  0  0  0  0  0
   -1.2870   -0.5510   -0.1830 C   0  0  0  0  0  0
   -0.0300   -1.3790   -0.2420 C   0  0  0  0  0  0
    0.1650   -1.6560   -1.2850 H   0  0  0  0  0  0
   -0.1910   -2.3000    0.3330 H   0  0  0  0  0  0
    1.1810   -0.6720    0.3110 C   0  0  0  0  0  0
   -2.4090    1.6040   -0.1550 C   0  0  0  0  0  0
   -2.3610    2.9690   -0.0970 O   0  0  0  0  0  0
   -3.2550    3.3380   -0.1520 H   0  0  0  0  0  0
   -3.6520    0.9680   -0.1390 C   0  0  0  0  0  0
   -4.5680    1.5500   -0.1070 H   0  0  0  0  0  0
   -3.7030   -0.4220   -0.1560 C   0  0  0  0  0  0
   -4.8930   -1.0900   -0.1440 O   0  0  0  0  0  0
   -5.6170   -0.4440   -0.1170 H   0  0  0  0  0  0
   -2.5380   -1.1820   -0.1800 C   0  0  0  0  0  0
   -2.6130   -2.2670   -0.1950 H   0  0  0  0  0  0
    2.2730   -1.4240    0.7800 C   0  0  0  0  0  0
    2.2050   -2.5070    0.7510 H   0  0  0  0  0  0
    3.4150   -0.7860    1.2700 C   0  0  0  0  0  0
    4.5340   -1.4030    1.7590 O   0  0  0  0  0  0
    4.5400   -2.8320    1.7710 C   0  0  0  0  0  0
    5.8770   -3.2890    2.3530 C   0  0  0  0  0  0
    5.9660   -4.7860    2.4450 C   0  0  0  0  0  0
    5.4220   -5.2140    3.2860 H   0  0  0  0  0  0
    6.6490   -5.6180    1.6360 C   0  0  0  0  0  0
    6.6620   -7.1020    1.8970 C   0  0  0  0  0  0
    6.0870   -7.3740    2.7880 H   0  0  0  0  0  0
    7.6900   -7.4510    2.0460 H   0  0  0  0  0  0
    6.2320   -7.6410    1.0460 H   0  0  0  0  0  0
    7.4360   -5.1960    0.4260 C   0  0  0  0  0  0
    7.3120   -4.1410    0.1740 H   0  0  0  0  0  0
    7.1150   -5.7700   -0.4500 H   0  0  0  0  0  0
    8.5020   -5.3820    0.5870 H   0  0  0  0  0  0
    5.9980   -2.8680    3.3590 H   0  0  0  0  0  0
    6.7010   -2.8570    1.7750 H   0  0  0  0  0  0
    4.4350   -3.2160    0.7490 H   0  0  0  0  0  0
    3.7190   -3.2040    2.3970 H   0  0  0  0  0  0
    3.4670    0.6090    1.2900 C   0  0  0  0  0  0
    4.3560    1.0920    1.6870 H   0  0  0  0  0  0
    2.3940    1.3650    0.8140 C   0  0  0  0  0  0
    2.4570    2.7280    0.8850 O   0  0  0  0  0  0
    3.3330    3.0000    1.1980 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  9  2  0  0  0
  1 43  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  9 20  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
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 18  2  0  0  0
 16 17  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 41  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
240

> <s_m_entry_name>
CamMedNP_druglike.240

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   340.375

> <r_qp_dipole>
     4.492

> <r_qp_SASA>
   642.981

> <r_qp_FOSA>
   282.038

> <r_qp_FISA>
   174.363

> <r_qp_PISA>
   186.580

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.262

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0182700

> <r_qp_ACxDN^.5/SA>
   0.0046660

> <r_qp_glob>
   0.8035540

> <r_qp_QPpolrz>
    35.326

> <r_qp_QPlogPC16>
    11.224

> <r_qp_QPlogPoct>
    14.804

> <r_qp_QPlogPw>
     6.597

> <r_qp_QPlogPo/w>
     3.957

> <r_qp_QPlogS>
    -5.756

> <r_qp_CIQPlogS>
    -5.694

> <r_qp_QPlogHERG>
    -5.600

> <r_qp_QPPCaco>
   219.996

> <r_qp_QPlogBB>
    -1.659

> <r_qp_QPPMDCK>
    96.289

> <r_qp_QPlogKp>
    -3.404

> <r_qp_IP(eV)>
     9.100

> <r_qp_EA(eV)>
     0.336

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.741

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.040

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.273

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000236

$$$$
JFA_UY_037
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.4460    0.3460    0.4800 C   0  0  0  0  0  0
    2.6470    0.9200    0.8000 O   0  0  0  0  0  0
    3.3640    0.2980    0.5930 H   0  0  0  0  0  0
    0.2660    1.0810    0.6940 C   0  0  0  0  0  0
    0.3170    2.4820    1.2700 C   0  0  0  0  0  0
    0.3660    3.5400    0.2000 C   0  0  0  0  0  0
    1.1420    3.3730   -0.5480 H   0  0  0  0  0  0
   -0.3960    4.6460    0.0820 C   0  0  0  0  0  0
   -1.4840    5.0620    1.0320 C   0  0  0  0  0  0
   -1.7040    4.3210    1.8020 H   0  0  0  0  0  0
   -2.4150    5.2420    0.4840 H   0  0  0  0  0  0
   -1.2030    5.9920    1.5380 H   0  0  0  0  0  0
   -0.1810    5.6000   -1.0640 C   0  0  0  0  0  0
   -1.0930    5.6820   -1.6640 H   0  0  0  0  0  0
    0.6260    5.2780   -1.7300 H   0  0  0  0  0  0
    0.0770    6.5950   -0.6860 H   0  0  0  0  0  0
    1.2060    2.5920    1.9030 H   0  0  0  0  0  0
   -0.5240    2.6110    1.9570 H   0  0  0  0  0  0
   -0.9590    0.4910    0.3340 C   0  0  0  0  0  0
   -0.9860   -0.7980   -0.1940 C   0  0  0  0  0  0
    0.1970   -1.5140   -0.3850 C   0  0  0  0  0  0
    0.2050   -2.7830   -0.9030 O   0  0  0  0  0  0
   -0.7340   -3.0360   -1.0830 H   0  0  0  0  0  0
    1.4180   -0.9450   -0.0520 C   0  0  0  0  0  0
    2.3290   -1.5130   -0.2140 H   0  0  0  0  0  0
   -2.1110    1.2210    0.5150 O   0  0  0  0  0  0
   -3.3270    0.6500    0.1720 C   0  0  0  0  0  0
   -4.4840    1.5370    0.3820 C   0  0  0  0  0  0
   -3.4710   -0.5790   -0.3370 C   0  0  0  0  0  0
   -4.4230   -1.0090   -0.6210 H   0  0  0  0  0  0
   -2.2720   -1.3920   -0.5510 C   0  0  0  0  0  0
   -2.3130   -2.5280   -1.0130 O   0  0  0  0  0  0
   -4.4400    2.8580   -0.0910 C   0  0  0  0  0  0
   -3.5630    3.2190   -0.6260 H   0  0  0  0  0  0
   -5.5160    3.7280    0.1090 C   0  0  0  0  0  0
   -5.4510    4.7440   -0.2680 H   0  0  0  0  0  0
   -6.6420    3.2770    0.7890 C   0  0  0  0  0  0
   -7.7150    4.0900    1.0100 O   0  0  0  0  0  0
   -7.5390    4.9560    0.6070 H   0  0  0  0  0  0
   -6.7060    1.9730    1.2690 C   0  0  0  0  0  0
   -7.5900    1.6340    1.8030 H   0  0  0  0  0  0
   -5.6290    1.1040    1.0680 C   0  0  0  0  0  0
   -5.6920    0.0940    1.4650 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  1  0  0  0
 19 20  2  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 31  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
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 28 33  2  0  0  0
 28 42  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
241

> <s_m_entry_name>
CamMedNP_druglike.241

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.359

> <r_qp_dipole>
     5.050

> <r_qp_SASA>
   581.405

> <r_qp_FOSA>
   166.715

> <r_qp_FISA>
   185.400

> <r_qp_PISA>
   229.291

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1045.745

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0243860

> <r_qp_ACxDN^.5/SA>
   0.0091210

> <r_qp_glob>
   0.8569780

> <r_qp_QPpolrz>
    34.676

> <r_qp_QPlogPC16>
    11.339

> <r_qp_QPlogPoct>
    16.890

> <r_qp_QPlogPw>
     9.459

> <r_qp_QPlogPo/w>
     3.081

> <r_qp_QPlogS>
    -4.566

> <r_qp_CIQPlogS>
    -5.451

> <r_qp_QPlogHERG>
    -4.940

> <r_qp_QPPCaco>
   172.882

> <r_qp_QPlogBB>
    -1.421

> <r_qp_QPPMDCK>
    74.208

> <r_qp_QPlogKp>
    -3.649

> <r_qp_IP(eV)>
     9.090

> <r_qp_EA(eV)>
     0.810

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.464

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.040

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.574

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.002064

$$$$
JDW_UD_118
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    1.2620    0.6660   -0.1140 C   0  0  0  0  0  0
    0.0400    1.3320   -0.2500 C   0  0  0  0  0  0
    0.0130    2.4070   -0.4130 H   0  0  0  0  0  0
   -1.1560    0.6130   -0.1750 C   0  0  0  0  0  0
   -2.1060    1.1310   -0.2800 H   0  0  0  0  0  0
   -1.1330   -0.7670    0.0340 C   0  0  0  0  0  0
   -2.0710   -1.3110    0.0900 H   0  0  0  0  0  0
    0.0930   -1.4180    0.1680 C   0  0  0  0  0  0
    0.1530   -2.7720    0.3740 O   0  0  0  0  0  0
   -0.7530   -3.1240    0.4010 H   0  0  0  0  0  0
    1.2980   -0.7110    0.0960 C   0  0  0  0  0  0
    2.5260   -1.3680    0.2290 N   0  0  0  0  0  0
    2.4440   -2.3640    0.3860 H   0  0  0  0  0  0
    3.7810   -0.7400    0.1630 C   0  0  0  0  0  0
    3.8320    0.6630   -0.0430 C   0  0  0  0  0  0
    2.5440    1.4020   -0.1870 C   0  0  0  0  0  0
    2.4950    2.6150   -0.3680 O   0  0  0  0  0  0
    4.9860   -1.4700    0.2980 C   0  0  0  0  0  0
    6.2090   -0.7880    0.2410 C   0  0  0  0  0  0
    6.2510    0.5900    0.0340 C   0  0  0  0  0  0
    7.2200    1.0810   -0.0140 H   0  0  0  0  0  0
    5.0700    1.3150   -0.1070 C   0  0  0  0  0  0
    5.1550    2.6630   -0.3080 O   0  0  0  0  0  0
    6.0840    2.9450   -0.3270 H   0  0  0  0  0  0
    5.0230   -2.9220    0.4760 C   0  0  0  0  0  0
    4.1210   -3.5190    0.4260 H   0  0  0  0  0  0
    6.1970   -3.5130    0.7100 C   0  0  0  0  0  0
    6.2250   -4.5890    0.8650 H   0  0  0  0  0  0
    7.4990   -2.7590    0.7870 C   0  0  0  0  0  0
    8.5300   -3.4370   -0.1250 C   0  0  0  0  0  0
    8.2010   -3.4140   -1.1710 H   0  0  0  0  0  0
    8.7060   -4.4810    0.1580 H   0  0  0  0  0  0
    9.4890   -2.9060   -0.0920 H   0  0  0  0  0  0
    8.0120   -2.7560    2.2320 C   0  0  0  0  0  0
    7.3110   -2.2360    2.8960 H   0  0  0  0  0  0
    8.9640   -2.2170    2.3070 H   0  0  0  0  0  0
    8.1600   -3.7710    2.6170 H   0  0  0  0  0  0
    7.4340   -1.3870    0.3540 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
  9 10  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 18  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 38  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
M  END
> <s_m_entry_id>
242

> <s_m_entry_name>
CamMedNP_druglike.242

> <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>
   309.321

> <r_qp_dipole>
     6.514

> <r_qp_SASA>
   542.154

> <r_qp_FOSA>
   151.279

> <r_qp_FISA>
   136.225

> <r_qp_PISA>
   254.650

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   939.161

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0451770

> <r_qp_ACxDN^.5/SA>
   0.0097820

> <r_qp_glob>
   0.8554650

> <r_qp_QPpolrz>
    32.579

> <r_qp_QPlogPC16>
    10.143

> <r_qp_QPlogPoct>
    16.303

> <r_qp_QPlogPw>
     9.864

> <r_qp_QPlogPo/w>
     2.785

> <r_qp_QPlogS>
    -4.377

> <r_qp_CIQPlogS>
    -4.925

> <r_qp_QPlogHERG>
    -5.085

> <r_qp_QPPCaco>
   505.921

> <r_qp_QPlogBB>
    -0.798

> <r_qp_QPPMDCK>
   236.864

> <r_qp_QPlogKp>
    -2.941

> <r_qp_IP(eV)>
     8.094

> <r_qp_EA(eV)>
     0.540

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.311

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.653

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.613

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.014889

$$$$
SNG_UY_064
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.3500    0.7520    0.0280 C   0  0  0  0  0  0
    0.1880    1.5260   -0.0640 C   0  0  0  0  0  0
    0.2340    2.8840   -0.2500 O   0  0  0  0  0  0
    1.1940    3.1330   -0.2860 H   0  0  0  0  0  0
   -1.0710    0.9370    0.0290 C   0  0  0  0  0  0
   -1.9580    1.5600   -0.0540 H   0  0  0  0  0  0
   -1.1840   -0.4430    0.2290 C   0  0  0  0  0  0
   -2.5340   -1.0920    0.2970 C   0  0  0  0  0  0
   -3.2780   -0.4060    0.7170 H   0  0  0  0  0  0
   -2.5110   -1.9780    0.9400 H   0  0  0  0  0  0
   -2.8560   -1.3910   -0.7060 H   0  0  0  0  0  0
   -0.0190   -1.2200    0.3090 C   0  0  0  0  0  0
   -0.0980   -2.2970    0.4470 H   0  0  0  0  0  0
    1.2440   -0.6190    0.2130 C   0  0  0  0  0  0
    2.4540   -1.4410    0.3080 C   0  0  0  0  0  0
    2.3660   -2.6510    0.4850 O   0  0  0  0  0  0
    3.7770   -0.8020    0.1890 C   0  0  0  0  0  0
    3.9000    0.5750   -0.0040 C   0  0  0  0  0  0
    2.6740    1.3950   -0.0740 C   0  0  0  0  0  0
    2.6710    2.6160   -0.2150 O   0  0  0  0  0  0
    4.9140   -1.6140    0.2790 C   0  0  0  0  0  0
    4.8000   -2.6840    0.4380 H   0  0  0  0  0  0
    6.1800   -1.0480    0.1570 C   0  0  0  0  0  0
    7.2880   -1.8460    0.2470 O   0  0  0  0  0  0
    7.0080   -2.7660    0.3900 H   0  0  0  0  0  0
    6.3440    0.3270   -0.0580 C   0  0  0  0  0  0
    7.7340    0.9100   -0.2320 C   0  0  0  0  0  0
    8.2540    1.5370    1.0350 C   0  0  0  0  0  0
    8.2600    0.8560    1.8870 H   0  0  0  0  0  0
    8.7080    2.7920    1.2240 C   0  0  0  0  0  0
    8.8040    3.8590    0.1690 C   0  0  0  0  0  0
    8.4940    3.5240   -0.8230 H   0  0  0  0  0  0
    9.8380    4.2100    0.0830 H   0  0  0  0  0  0
    8.1720    4.7110    0.4390 H   0  0  0  0  0  0
    9.1890    3.2300    2.5840 C   0  0  0  0  0  0
    8.5980    4.0810    2.9390 H   0  0  0  0  0  0
   10.2400    3.5320    2.5360 H   0  0  0  0  0  0
    9.1060    2.4350    3.3330 H   0  0  0  0  0  0
    7.7120    1.6070   -1.0750 H   0  0  0  0  0  0
    8.4420    0.1320   -0.5420 H   0  0  0  0  0  0
    5.1860    1.1330   -0.1120 C   0  0  0  0  0  0
    5.3130    2.4860   -0.2850 O   0  0  0  0  0  0
    6.1530    2.7860    0.0990 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 41  2  0  0  0
 27 28  1  0  0  0
 27 39  1  0  0  0
 27 40  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 35  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
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
243

> <s_m_entry_name>
CamMedNP_druglike.243

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.359

> <r_qp_dipole>
     3.867

> <r_qp_SASA>
   602.990

> <r_qp_FOSA>
   282.422

> <r_qp_FISA>
   179.827

> <r_qp_PISA>
   140.741

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1055.771

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0141600

> <r_qp_ACxDN^.5/SA>
   0.0070480

> <r_qp_glob>
   0.8315750

> <r_qp_QPpolrz>
    34.232

> <r_qp_QPlogPC16>
    10.486

> <r_qp_QPlogPoct>
    15.153

> <r_qp_QPlogPw>
     7.899

> <r_qp_QPlogPo/w>
     3.046

> <r_qp_QPlogS>
    -4.908

> <r_qp_CIQPlogS>
    -5.229

> <r_qp_QPlogHERG>
    -4.928

> <r_qp_QPPCaco>
   195.256

> <r_qp_QPlogBB>
    -1.472

> <r_qp_QPPMDCK>
    84.640

> <r_qp_QPlogKp>
    -3.858

> <r_qp_IP(eV)>
     9.248

> <r_qp_EA(eV)>
     1.527

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.455

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.779

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   108.263

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000581

$$$$
ZTF_UY_114_1
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    0.8060    0.8140    1.2900 C   0  0  0  0  0  0
    0.0620    1.5930    2.1730 C   0  0  0  0  0  0
    0.4360    2.5580    2.5040 H   0  0  0  0  0  0
   -1.1650    1.1260    2.6410 C   0  0  0  0  0  0
   -1.6690   -0.1080    2.2350 C   0  0  0  0  0  0
   -2.6240   -0.4800    2.5930 H   0  0  0  0  0  0
   -0.9320   -0.8720    1.3360 C   0  0  0  0  0  0
   -1.4600   -2.0700    0.9320 O   0  0  0  0  0  0
   -0.8250   -2.4650    0.2830 H   0  0  0  0  0  0
    0.2990   -0.4100    0.8610 C   0  0  0  0  0  0
    1.0510   -1.1810   -0.1330 C   0  0  0  0  0  0
    0.6060   -2.2640   -0.5040 O   0  0  0  0  0  0
    2.2910   -0.5450   -0.6910 C   0  0  0  0  0  0
    1.9960    0.0390   -1.5710 H   0  0  0  0  0  0
    2.9850   -1.3320   -1.0050 H   0  0  0  0  0  0
    2.9220    0.3280    0.3910 C   0  0  1  0  0  0
    3.2130   -0.2820    1.2590 H   0  0  0  0  0  0
    4.1570    1.0250   -0.1490 C   0  0  0  0  0  0
    2.0000    1.3270    0.8620 O   0  0  0  0  0  0
   -1.8540    1.9230    3.5090 O   0  0  0  0  0  0
   -2.6830    1.4790    3.7540 H   0  0  0  0  0  0
    5.4320    0.4870    0.0780 C   0  0  0  0  0  0
    5.5520   -0.4220    0.6630 H   0  0  0  0  0  0
    6.5680    1.1050   -0.4520 C   0  0  0  0  0  0
    7.5420    0.6640   -0.2620 H   0  0  0  0  0  0
    6.4370    2.2660   -1.2140 C   0  0  0  0  0  0
    7.5470    2.8640   -1.7470 O   0  0  0  0  0  0
    8.3270    2.3330   -1.5180 H   0  0  0  0  0  0
    5.1810    2.8310   -1.4530 C   0  0  0  0  0  0
    5.0010    4.0710   -2.2960 C   0  0  0  0  0  0
    4.6640    3.7380   -3.7240 C   0  0  0  0  0  0
    5.5070    3.3340   -4.2850 H   0  0  0  0  0  0
    3.4880    3.8940   -4.3640 C   0  0  0  0  0  0
    2.2250    4.4240   -3.7440 C   0  0  0  0  0  0
    2.3150    4.6340   -2.6760 H   0  0  0  0  0  0
    1.4160    3.6940   -3.8600 H   0  0  0  0  0  0
    1.9240    5.3520   -4.2400 H   0  0  0  0  0  0
    3.3530    3.5180   -5.8170 C   0  0  0  0  0  0
    3.0540    4.3900   -6.4070 H   0  0  0  0  0  0
    2.5940    2.7380   -5.9370 H   0  0  0  0  0  0
    4.2890    3.1380   -6.2380 H   0  0  0  0  0  0
    5.9160    4.6770   -2.2870 H   0  0  0  0  0  0
    4.2480    4.7150   -1.8290 H   0  0  0  0  0  0
    4.0470    2.1940   -0.9200 C   0  0  0  0  0  0
    3.0620    2.6150   -1.1160 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  2  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  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 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 18 22  2  0  0  0
 18 44  1  0  0  0
 20 21  1  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
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 44  2  0  0  0
 30 31  1  0  0  0
 30 42  1  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
244

> <s_m_entry_name>
CamMedNP_druglike.244

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   340.375

> <r_qp_dipole>
     2.697

> <r_qp_SASA>
   627.149

> <r_qp_FOSA>
   245.036

> <r_qp_FISA>
   181.080

> <r_qp_PISA>
   201.032

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1093.525

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0066530

> <r_qp_ACxDN^.5/SA>
   0.0090200

> <r_qp_glob>
   0.8184900

> <r_qp_QPpolrz>
    36.318

> <r_qp_QPlogPC16>
    11.498

> <r_qp_QPlogPoct>
    17.166

> <r_qp_QPlogPw>
     9.594

> <r_qp_QPlogPo/w>
     3.264

> <r_qp_QPlogS>
    -5.292

> <r_qp_CIQPlogS>
    -5.271

> <r_qp_QPlogHERG>
    -5.428

> <r_qp_QPPCaco>
   189.983

> <r_qp_QPlogBB>
    -1.540

> <r_qp_QPPMDCK>
    82.172

> <r_qp_QPlogKp>
    -3.669

> <r_qp_IP(eV)>
     9.268

> <r_qp_EA(eV)>
     0.603

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.532

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.840

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.574

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000373

$$$$
JDW_UD_021
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.1320    0.6990   -0.2460 C   0  0  0  0  0  0
    0.0140    1.3840   -0.7360 C   0  0  0  0  0  0
   -1.0800    0.6680   -1.2080 C   0  0  0  0  0  0
   -1.0540   -0.7250   -1.1900 C   0  0  0  0  0  0
    0.0660   -1.4000   -0.6880 C   0  0  0  0  0  0
    1.1820   -0.7010   -0.1870 C   0  0  0  0  0  0
   -0.0030    2.4720   -0.7510 H   0  0  0  0  0  0
   -1.9500    1.1940   -1.5930 H   0  0  0  0  0  0
   -1.9140   -1.2680   -1.5740 H   0  0  0  0  0  0
    0.0700   -2.7710   -0.7240 O   0  0  0  0  0  0
    2.3370   -1.2950    0.3700 N   0  0  0  0  0  0
    3.5990   -0.6530    0.3600 C   0  0  0  0  0  0
    3.5980    0.7700    0.3820 C   0  0  0  0  0  0
    2.2890    1.4600    0.2680 C   0  0  0  0  0  0
    4.8540   -1.3240    0.3000 C   0  0  0  0  0  0
    6.0350   -0.5580    0.4310 C   0  0  0  0  0  0
    6.0070    0.8280    0.5310 C   0  0  0  0  0  0
    4.7920    1.4960    0.4760 C   0  0  0  0  0  0
    4.9820   -2.8020   -0.0290 C   0  0  0  0  0  0
    5.8130   -2.9280   -0.7360 H   0  0  0  0  0  0
    4.1070   -3.1270   -0.5990 H   0  0  0  0  0  0
    7.2920   -1.1040    0.4380 O   0  0  0  0  0  0
    7.2480   -2.0670    0.5430 H   0  0  0  0  0  0
    6.9460    1.3680    0.6110 H   0  0  0  0  0  0
    4.7950    2.8610    0.4930 O   0  0  0  0  0  0
    2.1260    2.6370    0.5700 O   0  0  0  0  0  0
    2.1510   -2.5570    1.0850 C   0  0  0  0  0  0
    1.1750   -2.5920    1.5850 H   0  0  0  0  0  0
    2.8710   -2.6580    1.9040 H   0  0  0  0  0  0
    2.2260   -3.4220    0.4210 H   0  0  0  0  0  0
    5.2440   -3.6710    1.1730 C   0  0  0  0  0  0
    5.6760   -3.1700    2.0390 H   0  0  0  0  0  0
   -0.7490   -3.0850   -1.1430 H   0  0  0  0  0  0
    5.7000    3.1950    0.6000 H   0  0  0  0  0  0
    4.9580   -4.9830    1.2870 C   0  0  0  0  0  0
    5.2270   -5.7210    2.5720 C   0  0  0  0  0  0
    5.6490   -5.0710    3.3450 H   0  0  0  0  0  0
    5.9370   -6.5370    2.3990 H   0  0  0  0  0  0
    4.2980   -6.1450    2.9660 H   0  0  0  0  0  0
    4.3660   -5.8300    0.1940 C   0  0  0  0  0  0
    4.2920   -5.3090   -0.7640 H   0  0  0  0  0  0
    3.3620   -6.1620    0.4770 H   0  0  0  0  0  0
    4.9880   -6.7160    0.0260 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 26  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 31  1  0  0  0
 22 23  1  0  0  0
 25 34  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 35  2  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
245

> <s_m_entry_name>
CamMedNP_druglike.245

> <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>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   325.363

> <r_qp_dipole>
     6.596

> <r_qp_SASA>
   568.515

> <r_qp_FOSA>
   213.445

> <r_qp_FISA>
   156.112

> <r_qp_PISA>
   198.958

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1011.632

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0430070

> <r_qp_ACxDN^.5/SA>
   0.0093280

> <r_qp_glob>
   0.8572450

> <r_qp_QPpolrz>
    33.021

> <r_qp_QPlogPC16>
    10.596

> <r_qp_QPlogPoct>
    16.362

> <r_qp_QPlogPw>
     9.023

> <r_qp_QPlogPo/w>
     3.035

> <r_qp_QPlogS>
    -4.342

> <r_qp_CIQPlogS>
    -5.070

> <r_qp_QPlogHERG>
    -4.791

> <r_qp_QPPCaco>
   327.713

> <r_qp_QPlogBB>
    -1.154

> <r_qp_QPPMDCK>
   148.134

> <r_qp_QPlogKp>
    -3.216

> <r_qp_IP(eV)>
     8.122

> <r_qp_EA(eV)>
     0.405

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.374

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.740

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.452

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.009002

$$$$
ZTF_UY_147
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
    2.0720    3.4220    1.2310 C   0  0  0  0  0  0
    1.9060    4.8000    1.3680 C   0  0  0  0  0  0
    2.0540    5.4570    0.5170 H   0  0  0  0  0  0
    4.6160   -3.4400    0.1240 H   0  0  0  0  0  0
    1.1010    4.9070    4.6800 H   0  0  0  0  0  0
    4.1100    1.8960    0.4840 H   0  0  0  0  0  0
    1.5620    5.3300    2.6060 C   0  0  0  0  0  0
    1.3700    4.5010    3.7090 C   0  0  0  0  0  0
    1.5160    3.1200    3.5620 C   0  0  0  0  0  0
    1.3530    2.4720    4.4220 H   0  0  0  0  0  0
    1.8610    2.5670    2.3190 C   0  0  0  0  0  0
    1.4200    6.6840    2.7020 O   0  0  0  0  0  0
    1.1910    6.9060    3.6200 H   0  0  0  0  0  0
    1.9560    1.0720    2.1550 C   0  0  1  0  0  0
    2.3080    0.6500    0.7170 C   0  0  1  0  0  0
    3.1300    1.7290    0.0160 C   0  0  0  0  0  0
    3.3150    1.4470   -1.0270 H   0  0  0  0  0  0
    2.4090    2.9690   -0.0180 O   0  0  0  0  0  0
    2.9860    0.5540    3.0370 O   0  0  0  0  0  0
    3.1040   -0.5680    1.0240 C   0  0  0  0  0  0
    3.5070   -1.5970    0.1950 C   0  0  0  0  0  0
    3.2180   -1.6220   -0.8500 H   0  0  0  0  0  0
    1.1410    0.3340   -0.0370 O   0  0  0  0  0  0
    0.9960    0.6300    2.4630 H   0  0  0  0  0  0
    4.2920   -2.6100    0.7470 C   0  0  0  0  0  0
    4.6660   -2.5760    2.1020 C   0  0  0  0  0  0
    5.4220   -3.6360    2.5240 O   0  0  0  0  0  0
    5.5270   -3.6030    3.4870 H   0  0  0  0  0  0
    4.2780   -1.5230    2.9460 C   0  0  0  0  0  0
    4.6440   -1.4260    4.4040 C   0  0  0  0  0  0
    3.6440   -2.1180    5.2900 C   0  0  0  0  0  0
    3.6200   -3.2010    5.1780 H   0  0  0  0  0  0
    2.8000   -1.5620    6.1820 C   0  0  0  0  0  0
    2.6760   -0.0910    6.4700 C   0  0  0  0  0  0
    3.3520    0.5320    5.8820 H   0  0  0  0  0  0
    2.8880    0.1030    7.5260 H   0  0  0  0  0  0
    1.6560    0.2470    6.2560 H   0  0  0  0  0  0
    1.8610   -2.4260    6.9850 C   0  0  0  0  0  0
    2.0540   -2.3000    8.0560 H   0  0  0  0  0  0
    1.9700   -3.4900    6.7520 H   0  0  0  0  0  0
    0.8220   -2.1460    6.7820 H   0  0  0  0  0  0
    4.7890   -0.3760    4.6750 H   0  0  0  0  0  0
    5.6320   -1.8730    4.5740 H   0  0  0  0  0  0
    3.4760   -0.5450    2.3660 C   0  0  0  0  0  0
    0.7260    1.1800   -0.2870 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  4 25  1  0  0  0
  5  8  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 23 45  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 44  2  0  0  0
 30 31  1  0  0  0
 30 42  1  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
M  END
> <s_m_entry_id>
246

> <s_m_entry_name>
CamMedNP_druglike.246

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.375

> <r_qp_dipole>
     3.699

> <r_qp_SASA>
   575.505

> <r_qp_FOSA>
   235.434

> <r_qp_FISA>
   133.628

> <r_qp_PISA>
   206.443

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1042.555

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0131250

> <r_qp_ACxDN^.5/SA>
   0.0112860

> <r_qp_glob>
   0.8640030

> <r_qp_QPpolrz>
    34.330

> <r_qp_QPlogPC16>
    11.031

> <r_qp_QPlogPoct>
    17.797

> <r_qp_QPlogPw>
    10.402

> <r_qp_QPlogPo/w>
     3.188

> <r_qp_QPlogS>
    -4.269

> <r_qp_CIQPlogS>
    -5.236

> <r_qp_QPlogHERG>
    -4.717

> <r_qp_QPPCaco>
   535.433

> <r_qp_QPlogBB>
    -0.931

> <r_qp_QPPMDCK>
   251.833

> <r_qp_QPlogKp>
    -2.775

> <r_qp_IP(eV)>
     9.048

> <r_qp_EA(eV)>
    -0.027

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.364

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.453

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.711

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.030769

$$$$
SNG_UY_017
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    0.8610    0.4920    0.3520 C   0  0  0  0  0  0
   -0.3660    1.1470    0.2140 C   0  0  0  0  0  0
   -0.5090    2.1200    0.6740 H   0  0  0  0  0  0
   -1.3820    0.5380   -0.5120 C   0  0  0  0  0  0
   -2.5980    1.1340   -0.6760 O   0  0  0  0  0  0
   -2.5960    1.9920   -0.2190 H   0  0  0  0  0  0
   -1.1890   -0.7090   -1.0960 C   0  0  0  0  0  0
   -2.0050   -1.1570   -1.6560 H   0  0  0  0  0  0
    0.0410   -1.3580   -0.9540 C   0  0  0  0  0  0
    1.0790   -0.7620   -0.2280 C   0  0  0  0  0  0
    2.4010   -1.3930   -0.0420 C   0  0  0  0  0  0
    2.6870   -2.4810   -0.5270 O   0  0  0  0  0  0
    3.3940   -0.6470    0.7790 C   0  0  0  0  0  0
    4.7470   -1.1660    1.0440 C   0  0  0  0  0  0
    3.0260    0.5470    1.2570 C   0  0  0  0  0  0
    3.6700    1.1880    1.8480 H   0  0  0  0  0  0
    1.8130    1.1580    1.0840 O   0  0  0  0  0  0
    5.5820   -1.5440   -0.0140 C   0  0  0  0  0  0
    5.2350   -1.4700   -1.0430 H   0  0  0  0  0  0
    6.8690   -2.0260    0.2320 C   0  0  0  0  0  0
    7.4930   -2.3090   -0.6100 H   0  0  0  0  0  0
    7.3290   -2.1370    1.5440 C   0  0  0  0  0  0
    8.5900   -2.6080    1.7870 O   0  0  0  0  0  0
    9.0100   -2.8250    0.9390 H   0  0  0  0  0  0
    6.5150   -1.7810    2.6250 C   0  0  0  0  0  0
    6.9970   -1.8820    4.0540 C   0  0  0  0  0  0
    7.5700   -0.5860    4.5600 C   0  0  0  0  0  0
    6.8320    0.2090    4.6690 H   0  0  0  0  0  0
    8.8460   -0.3120    4.8980 C   0  0  0  0  0  0
    9.9950   -1.2780    4.8080 C   0  0  0  0  0  0
    9.7170   -2.2590    4.4180 H   0  0  0  0  0  0
   10.4340   -1.4320    5.7990 H   0  0  0  0  0  0
   10.7710   -0.8760    4.1470 H   0  0  0  0  0  0
    9.2280    1.0550    5.4040 C   0  0  0  0  0  0
    9.6550    0.9810    6.4090 H   0  0  0  0  0  0
    8.3710    1.7350    5.4560 H   0  0  0  0  0  0
    9.9720    1.5090    4.7420 H   0  0  0  0  0  0
    7.6880   -2.7230    4.1590 H   0  0  0  0  0  0
    6.1470   -2.1520    4.6960 H   0  0  0  0  0  0
    5.2230   -1.2910    2.3600 C   0  0  0  0  0  0
    4.5820   -1.0140    3.1950 H   0  0  0  0  0  0
    0.2030   -2.5840   -1.5360 O   0  0  0  0  0  0
   -0.6120   -2.8480   -1.9920 H   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  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  2  0  0  0
  9 42  1  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  2  0  0  0
 14 18  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 17  1  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
 22 25  1  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 25 40  2  0  0  0
 26 27  1  0  0  0
 26 38  1  0  0  0
 26 39  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 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
 40 41  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
247

> <s_m_entry_name>
CamMedNP_druglike.247

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.359

> <r_qp_dipole>
     4.178

> <r_qp_SASA>
   591.001

> <r_qp_FOSA>
   188.008

> <r_qp_FISA>
   162.818

> <r_qp_PISA>
   240.176

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1054.175

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0165560

> <r_qp_ACxDN^.5/SA>
   0.0089730

> <r_qp_glob>
   0.8475880

> <r_qp_QPpolrz>
    34.475

> <r_qp_QPlogPC16>
    11.311

> <r_qp_QPlogPoct>
    16.555

> <r_qp_QPlogPw>
     9.182

> <r_qp_QPlogPo/w>
     3.299

> <r_qp_QPlogS>
    -4.570

> <r_qp_CIQPlogS>
    -5.451

> <r_qp_QPlogHERG>
    -5.144

> <r_qp_QPPCaco>
   283.070

> <r_qp_QPlogBB>
    -1.309

> <r_qp_QPPMDCK>
   126.448

> <r_qp_QPlogKp>
    -3.098

> <r_qp_IP(eV)>
     8.811

> <r_qp_EA(eV)>
     0.426

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.440

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.146

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.984

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.007263

$$$$
SNG_UY_015
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.4370    0.6940   -0.8860 C   0  0  0  0  0  0
    0.2970    1.4760   -1.0380 C   0  0  0  0  0  0
    0.3810    2.5190   -1.3300 H   0  0  0  0  0  0
   -0.9630    0.9210   -0.7990 C   0  0  0  0  0  0
   -1.1180   -0.4270   -0.4310 C   0  0  0  0  0  0
    0.0480   -1.1930   -0.2720 C   0  0  0  0  0  0
   -0.0720   -2.5070    0.1160 O   0  0  0  0  0  0
    0.8420   -2.8840    0.1800 H   0  0  0  0  0  0
    1.3140   -0.6330   -0.5000 C   0  0  0  0  0  0
   -2.0230    1.7750   -0.9430 O   0  0  0  0  0  0
   -2.7910    1.4080   -0.4750 H   0  0  0  0  0  0
   -4.2420   -0.0890    1.4050 C   0  0  0  0  0  0
   -5.2770    0.3110    0.3910 C   0  0  0  0  0  0
   -5.0090    0.0520   -0.6350 H   0  0  0  0  0  0
   -5.4360    1.3940    0.4260 H   0  0  0  0  0  0
   -6.2290   -0.1840    0.6100 H   0  0  0  0  0  0
   -4.6340    0.2060    2.8310 C   0  0  0  0  0  0
   -4.8060    1.2790    2.9610 H   0  0  0  0  0  0
   -3.8620   -0.0950    3.5470 H   0  0  0  0  0  0
   -5.5540   -0.3290    3.0900 H   0  0  0  0  0  0
   -3.0590   -0.6740    1.1330 C   0  0  0  0  0  0
   -2.4120   -0.9380    1.9720 H   0  0  0  0  0  0
   -2.4830   -1.0440   -0.2070 C   0  0  0  0  0  0
   -2.4290   -2.1380   -0.2650 H   0  0  0  0  0  0
   -3.1280   -0.7570   -1.0420 H   0  0  0  0  0  0
    2.5300   -1.4360   -0.3350 C   0  0  0  0  0  0
    2.4110   -2.6100    0.0120 O   0  0  0  0  0  0
    3.8290   -0.7730   -0.5950 C   0  0  0  0  0  0
    5.1150   -1.4820   -0.4840 C   0  0  0  0  0  0
    3.7780    0.5130   -0.9700 C   0  0  0  0  0  0
    4.6500    1.1110   -1.2100 H   0  0  0  0  0  0
    2.6500    1.2840   -1.1250 O   0  0  0  0  0  0
    5.2940   -2.7280   -1.1040 C   0  0  0  0  0  0
    4.4850   -3.1820   -1.6730 H   0  0  0  0  0  0
    6.5090   -3.4110   -1.0030 C   0  0  0  0  0  0
    6.6170   -4.3740   -1.4940 H   0  0  0  0  0  0
    7.5530   -2.8470   -0.2770 C   0  0  0  0  0  0
    8.7560   -3.4790   -0.1520 O   0  0  0  0  0  0
    8.7030   -4.3360   -0.6060 H   0  0  0  0  0  0
    7.3970   -1.6160    0.3490 C   0  0  0  0  0  0
    8.2180   -1.1890    0.9190 H   0  0  0  0  0  0
    6.1820   -0.9350    0.2490 C   0  0  0  0  0  0
    6.0770    0.0200    0.7580 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 21  2  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  1  0  0  0
 17 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 29 33  2  0  0  0
 29 42  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
248

> <s_m_entry_name>
CamMedNP_druglike.248

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.359

> <r_qp_dipole>
     1.605

> <r_qp_SASA>
   603.873

> <r_qp_FOSA>
   194.690

> <r_qp_FISA>
   148.265

> <r_qp_PISA>
   260.918

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1057.866

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0024350

> <r_qp_ACxDN^.5/SA>
   0.0087820

> <r_qp_glob>
   0.8314580

> <r_qp_QPpolrz>
    34.821

> <r_qp_QPlogPC16>
    11.358

> <r_qp_QPlogPoct>
    16.388

> <r_qp_QPlogPw>
     9.255

> <r_qp_QPlogPo/w>
     3.440

> <r_qp_QPlogS>
    -4.795

> <r_qp_CIQPlogS>
    -5.451

> <r_qp_QPlogHERG>
    -5.503

> <r_qp_QPPCaco>
   388.961

> <r_qp_QPlogBB>
    -1.228

> <r_qp_QPPMDCK>
   178.273

> <r_qp_QPlogKp>
    -2.757

> <r_qp_IP(eV)>
     8.970

> <r_qp_EA(eV)>
     0.716

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.442

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.439

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.081

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.009497

$$$$
ZTF_UY_045
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    3.7020   -0.0030   -2.1180 C   0  0  0  0  0  0
    3.8040   -1.2440   -2.7630 C   0  0  0  0  0  0
    3.3080   -2.1220   -2.3550 H   0  0  0  0  0  0
    4.5430   -1.3720   -3.9420 C   0  0  0  0  0  0
    4.6180   -2.3370   -4.4360 H   0  0  0  0  0  0
    5.1790   -0.2610   -4.4840 C   0  0  0  0  0  0
    5.8940   -0.4320   -5.6340 O   0  0  0  0  0  0
    6.2570    0.4270   -5.9060 H   0  0  0  0  0  0
    5.0840    0.9820   -3.8660 C   0  0  0  0  0  0
    5.5710    1.8580   -4.2830 H   0  0  0  0  0  0
    4.3450    1.1090   -2.6850 C   0  0  0  0  0  0
    4.2720    2.0880   -2.2170 H   0  0  0  0  0  0
    1.6440    0.4340    1.6100 C   0  0  0  0  0  0
    1.1030    0.6380    2.8800 C   0  0  0  0  0  0
    1.7360    1.0340    3.6690 H   0  0  0  0  0  0
   -0.2360    0.3360    3.1140 C   0  0  0  0  0  0
   -0.7660    0.5330    4.3600 O   0  0  0  0  0  0
   -0.0820    0.8880    4.9510 H   0  0  0  0  0  0
   -1.0570   -0.1680    2.0950 C   0  0  0  0  0  0
   -2.5230   -0.4510    2.3670 C   0  0  0  0  0  0
   -2.7790   -1.9090    2.6380 C   0  0  0  0  0  0
   -2.1900   -2.3090    3.4640 H   0  0  0  0  0  0
   -3.6310   -2.7420    2.0070 C   0  0  0  0  0  0
   -4.5460   -2.3690    0.8740 C   0  0  0  0  0  0
   -4.4950   -1.3140    0.5980 H   0  0  0  0  0  0
   -5.5860   -2.5810    1.1460 H   0  0  0  0  0  0
   -4.2970   -2.9550   -0.0170 H   0  0  0  0  0  0
   -3.7380   -4.1850    2.4320 C   0  0  0  0  0  0
   -3.4890   -4.8450    1.5950 H   0  0  0  0  0  0
   -4.7580   -4.4090    2.7620 H   0  0  0  0  0  0
   -3.0610   -4.4290    3.2580 H   0  0  0  0  0  0
   -3.1100   -0.0620    1.5300 H   0  0  0  0  0  0
   -2.8720    0.1240    3.2330 H   0  0  0  0  0  0
   -0.4810   -0.3940    0.8260 C   0  0  0  0  0  0
   -1.2520   -0.9120   -0.1800 O   0  0  0  0  0  0
   -1.9140   -1.5120    0.2010 H   0  0  0  0  0  0
    1.5170   -0.2960   -0.7390 C   0  0  0  0  0  0
    0.9330   -0.7950   -1.6940 O   0  0  0  0  0  0
    0.8660   -0.0850    0.5730 C   0  0  0  0  0  0
    2.9390    0.1260   -0.8630 C   0  0  0  0  0  0
    3.5360    0.6060    0.2340 C   0  0  0  0  0  0
    4.5720    0.9200    0.2730 H   0  0  0  0  0  0
    2.9660    0.7690    1.4680 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 40  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 39  1  0  0  0
 13 43  1  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
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 28  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 34 35  1  0  0  0
 34 39  2  0  0  0
 35 36  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
249

> <s_m_entry_name>
CamMedNP_druglike.249

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.359

> <r_qp_dipole>
     5.130

> <r_qp_SASA>
   606.860

> <r_qp_FOSA>
   194.133

> <r_qp_FISA>
   150.083

> <r_qp_PISA>
   262.645

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1061.677

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0247910

> <r_qp_ACxDN^.5/SA>
   0.0087390

> <r_qp_glob>
   0.8293500

> <r_qp_QPpolrz>
    34.990

> <r_qp_QPlogPC16>
    11.417

> <r_qp_QPlogPoct>
    16.759

> <r_qp_QPlogPw>
     9.286

> <r_qp_QPlogPo/w>
     3.452

> <r_qp_QPlogS>
    -4.847

> <r_qp_CIQPlogS>
    -5.451

> <r_qp_QPlogHERG>
    -5.546

> <r_qp_QPPCaco>
   373.822

> <r_qp_QPlogBB>
    -1.253

> <r_qp_QPPMDCK>
   170.786

> <r_qp_QPlogKp>
    -2.784

> <r_qp_IP(eV)>
     8.867

> <r_qp_EA(eV)>
     0.414

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.452

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.203

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.710

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.007905

$$$$
JDW_UD_019
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    1.1320    0.6800    0.2280 C   0  0  0  0  0  0
   -0.0890    1.3620    0.1960 C   0  0  0  0  0  0
   -0.1120    2.4490    0.1550 H   0  0  0  0  0  0
   -1.2870    0.6440    0.2180 C   0  0  0  0  0  0
   -2.2360    1.1750    0.1930 H   0  0  0  0  0  0
   -1.2690   -0.7520    0.2710 C   0  0  0  0  0  0
   -2.2110   -1.2930    0.2880 H   0  0  0  0  0  0
   -0.0460   -1.4200    0.3020 C   0  0  0  0  0  0
    0.0110   -2.7890    0.3570 O   0  0  0  0  0  0
   -0.8960   -3.1390    0.3750 H   0  0  0  0  0  0
    1.1620   -0.7150    0.2800 C   0  0  0  0  0  0
    2.3880   -1.3880    0.3110 N   0  0  0  0  0  0
    2.3260   -2.3990    0.3440 H   0  0  0  0  0  0
    3.6250   -0.7470    0.3010 C   0  0  0  0  0  0
    3.7040    0.6640    0.2620 C   0  0  0  0  0  0
    2.4190    1.4210    0.2080 C   0  0  0  0  0  0
    4.8100   -1.4690    0.3370 C   0  0  0  0  0  0
    6.0360   -0.8250    0.3540 C   0  0  0  0  0  0
    6.1440    0.5500    0.3350 C   0  0  0  0  0  0
    4.9640    1.2990    0.2820 C   0  0  0  0  0  0
    7.1240    1.0130    0.3580 H   0  0  0  0  0  0
    5.0620    2.6630    0.2570 O   0  0  0  0  0  0
    5.9940    2.9340    0.2690 H   0  0  0  0  0  0
    2.3760    2.6450    0.1450 O   0  0  0  0  0  0
    5.0360   -2.9320    0.4330 C   0  0  0  0  0  0
    4.4550   -3.5060   -0.2950 H   0  0  0  0  0  0
    4.8090   -3.2790    1.4470 H   0  0  0  0  0  0
    6.5420   -2.9840    0.1150 C   0  0  2  0  0  0
    6.6920   -3.1350   -0.9640 H   0  0  0  0  0  0
    7.2630   -4.0960    0.8580 C   0  0  0  0  0  0
    8.1660   -3.8840    1.8310 C   0  0  0  0  0  0
    8.6650   -4.7060    2.3340 H   0  0  0  0  0  0
    8.4280   -2.8810    2.1550 H   0  0  0  0  0  0
    6.9180   -5.4940    0.4210 C   0  0  0  0  0  0
    7.4980   -6.2510    0.9620 H   0  0  0  0  0  0
    7.1260   -5.6200   -0.6470 H   0  0  0  0  0  0
    5.8580   -5.7020    0.5970 H   0  0  0  0  0  0
    7.1080   -1.6770    0.4140 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
  9 10  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 17  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 24  2  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 22  1  0  0  0
 22 23  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 38  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
M  END
> <s_m_entry_id>
250

> <s_m_entry_name>
CamMedNP_druglike.250

> <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>
   309.321

> <r_qp_dipole>
     6.812

> <r_qp_SASA>
   544.209

> <r_qp_FOSA>
   168.185

> <r_qp_FISA>
   137.370

> <r_qp_PISA>
   238.654

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   943.311

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0491850

> <r_qp_ACxDN^.5/SA>
   0.0097450

> <r_qp_glob>
   0.8547430

> <r_qp_QPpolrz>
    31.950

> <r_qp_QPlogPC16>
    10.076

> <r_qp_QPlogPoct>
    16.083

> <r_qp_QPlogPw>
     9.548

> <r_qp_QPlogPo/w>
     2.784

> <r_qp_QPlogS>
    -4.249

> <r_qp_CIQPlogS>
    -4.800

> <r_qp_QPlogHERG>
    -5.021

> <r_qp_QPPCaco>
   493.423

> <r_qp_QPlogBB>
    -0.871

> <r_qp_QPPMDCK>
   230.545

> <r_qp_QPlogKp>
    -2.922

> <r_qp_IP(eV)>
     8.164

> <r_qp_EA(eV)>
     0.447

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.279

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.451

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.815

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.020842

$$$$
ZTF_UY_032_1
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    1.1100    0.0850   -0.3710 C   0  0  0  0  0  0
    0.0920    1.0980   -0.7780 C   0  0  0  0  0  0
    0.3930    2.1310   -1.3660 O   0  0  0  0  0  0
   -1.3410    0.8630   -0.4730 C   0  0  0  0  0  0
   -1.7030   -0.3120    0.1880 C   0  0  0  0  0  0
   -0.7240   -1.2420    0.5510 N   0  0  0  0  0  0
   -1.0650   -2.0700    1.0260 H   0  0  0  0  0  0
    0.6410   -1.0790    0.2960 C   0  0  0  0  0  0
   -2.3120    1.8000   -0.8400 C   0  0  0  0  0  0
   -2.0300    2.7160   -1.3550 H   0  0  0  0  0  0
   -3.6560    1.5590   -0.5450 C   0  0  0  0  0  0
   -4.4120    2.2870   -0.8310 H   0  0  0  0  0  0
   -4.0310    0.3870    0.1150 C   0  0  0  0  0  0
   -5.0800    0.2150    0.3370 H   0  0  0  0  0  0
   -3.0530   -0.5390    0.4760 C   0  0  0  0  0  0
   -3.3850   -1.7000    1.1250 O   0  0  0  0  0  0
   -4.3480   -1.7190    1.2570 H   0  0  0  0  0  0
    1.5440   -2.0660    0.7050 C   0  0  0  0  0  0
    1.2130   -2.9610    1.2200 H   0  0  0  0  0  0
    2.8810   -1.8800    0.4290 C   0  0  0  0  0  0
    3.3550   -0.7490   -0.2170 C   0  0  0  0  0  0
    4.8370   -0.8310   -0.2760 C   0  0  0  0  0  0
    5.2530   -0.5530   -1.2480 H   0  0  0  0  0  0
    5.2530   -0.1930    0.5100 H   0  0  0  0  0  0
    2.4830    0.2510   -0.6170 C   0  0  0  0  0  0
    2.9630    1.3700   -1.2270 O   0  0  0  0  0  0
    3.9300    1.3340   -1.2890 H   0  0  0  0  0  0
    5.0180   -2.3370    0.0040 C   0  0  1  0  0  0
    4.9650   -2.8810   -0.9520 H   0  0  0  0  0  0
    6.2890   -2.7830    0.7060 C   0  0  0  0  0  0
    7.3430   -1.9920    0.9690 C   0  0  0  0  0  0
    8.2270   -2.3830    1.4660 H   0  0  0  0  0  0
    7.3780   -0.9420    0.7020 H   0  0  0  0  0  0
    6.3340   -4.2440    1.0760 C   0  0  0  0  0  0
    5.5750   -4.4740    1.8300 H   0  0  0  0  0  0
    7.3060   -4.5370    1.4880 H   0  0  0  0  0  0
    6.1510   -4.8650    0.1940 H   0  0  0  0  0  0
    3.8650   -2.7680    0.7810 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  2  0  0  0
  1 25  1  0  0  0
  2  3  2  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 15  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8 18  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  1  0  0  0
 13 15  2  0  0  0
 15 16  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
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 25  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 38  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
M  END
> <s_m_entry_id>
251

> <s_m_entry_name>
CamMedNP_druglike.251

> <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>
   309.321

> <r_qp_dipole>
     4.102

> <r_qp_SASA>
   546.566

> <r_qp_FOSA>
   170.082

> <r_qp_FISA>
   137.958

> <r_qp_PISA>
   238.527

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   941.716

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0178660

> <r_qp_ACxDN^.5/SA>
   0.0097030

> <r_qp_glob>
   0.8500990

> <r_qp_QPpolrz>
    31.885

> <r_qp_QPlogPC16>
    10.046

> <r_qp_QPlogPoct>
    15.618

> <r_qp_QPlogPw>
     9.557

> <r_qp_QPlogPo/w>
     2.768

> <r_qp_QPlogS>
    -4.289

> <r_qp_CIQPlogS>
    -4.800

> <r_qp_QPlogHERG>
    -5.095

> <r_qp_QPPCaco>
   487.134

> <r_qp_QPlogBB>
    -0.890

> <r_qp_QPPMDCK>
   227.371

> <r_qp_QPlogKp>
    -2.934

> <r_qp_IP(eV)>
     8.123

> <r_qp_EA(eV)>
     0.408

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.273

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.255

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.174

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.018502

$$$$
JDW_UD_32
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.8810    0.4840    0.3570 C   0  0  0  0  0  0
    0.9130    0.6270    1.3500 C   0  0  0  0  0  0
   -0.1780   -0.2360    1.3560 C   0  0  0  0  0  0
   -0.3120   -1.2310    0.3890 C   0  0  0  0  0  0
    0.6650   -1.3650   -0.6020 C   0  0  0  0  0  0
    1.7650   -0.5050   -0.6190 C   0  0  0  0  0  0
    1.0020    1.3970    2.1110 H   0  0  0  0  0  0
   -1.1090   -0.0710    2.3400 O   0  0  0  0  0  0
   -1.1620   -1.9060    0.3900 H   0  0  0  0  0  0
    0.5660   -2.1400   -1.3580 H   0  0  0  0  0  0
    2.6830   -0.7000   -1.6230 O   0  0  0  0  0  0
    3.7780    0.1300   -1.6720 C   0  0  0  0  0  0
    4.0090    1.1540   -0.7620 C   0  0  0  0  0  0
    3.0400    1.3660    0.3120 C   0  0  0  0  0  0
    4.6910   -0.0920   -2.7020 C   0  0  0  0  0  0
    5.8260    0.7190   -2.8100 C   0  0  0  0  0  0
    6.0720    1.7630   -1.9030 C   0  0  0  0  0  0
    5.1460    1.9650   -0.8700 C   0  0  0  0  0  0
    4.5070   -0.8950   -3.4110 H   0  0  0  0  0  0
    6.7200    0.4990   -3.8210 O   0  0  0  0  0  0
    5.3700    2.9710    0.0390 O   0  0  0  0  0  0
    3.2350    2.2660    1.1260 O   0  0  0  0  0  0
    4.6180    2.9610    0.6830 H   0  0  0  0  0  0
    7.3130    2.6210   -2.0140 C   0  0  0  0  0  0
   -1.8100   -0.7340    2.2260 H   0  0  0  0  0  0
    6.4410   -0.2710   -4.3440 H   0  0  0  0  0  0
    7.0750    3.6490   -1.7100 H   0  0  0  0  0  0
    7.6050    2.7220   -3.0630 H   0  0  0  0  0  0
    8.4380    2.1210   -1.1460 C   0  0  0  0  0  0
    9.6260    1.6090   -1.5250 C   0  0  0  0  0  0
   10.6340    1.1740   -0.4930 C   0  0  0  0  0  0
   10.2780    1.3320    0.5310 H   0  0  0  0  0  0
   11.5640    1.7390   -0.6110 H   0  0  0  0  0  0
   10.8560    0.1080   -0.6060 H   0  0  0  0  0  0
   10.0730    1.4060   -2.9460 C   0  0  0  0  0  0
    9.3320    1.7080   -3.6870 H   0  0  0  0  0  0
   10.2940    0.3480   -3.1210 H   0  0  0  0  0  0
   10.9820    1.9840   -3.1380 H   0  0  0  0  0  0
    8.2360    2.2150   -0.0790 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  8 25  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 22  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 21  1  0  0  0
 20 26  1  0  0  0
 21 23  1  0  0  0
 24 27  1  0  0  0
 24 28  1  0  0  0
 24 29  1  0  0  0
 29 30  2  0  0  0
 29 39  1  0  0  0
 30 31  1  0  0  0
 30 35  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
M  END
> <s_m_entry_id>
252

> <s_m_entry_name>
CamMedNP_druglike.252

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   312.321

> <r_qp_dipole>
     7.115

> <r_qp_SASA>
   542.728

> <r_qp_FOSA>
   183.386

> <r_qp_FISA>
   152.240

> <r_qp_PISA>
   207.101

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   956.864

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0529070

> <r_qp_ACxDN^.5/SA>
   0.0097720

> <r_qp_glob>
   0.8652660

> <r_qp_QPpolrz>
    30.907

> <r_qp_QPlogPC16>
    10.132

> <r_qp_QPlogPoct>
    15.761

> <r_qp_QPlogPw>
     8.990

> <r_qp_QPlogPo/w>
     2.734

> <r_qp_QPlogS>
    -3.898

> <r_qp_CIQPlogS>
    -4.810

> <r_qp_QPlogHERG>
    -4.700

> <r_qp_QPPCaco>
   356.623

> <r_qp_QPlogBB>
    -1.094

> <r_qp_QPPMDCK>
   162.309

> <r_qp_QPlogKp>
    -3.116

> <r_qp_IP(eV)>
     8.964

> <r_qp_EA(eV)>
     1.025

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.235

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.633

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.711

> <i_qp_#NandO>
5

> <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>
23

> <r_qp_Jm>
0.030267

$$$$
JDW_UD_38
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.8810    0.4840    0.3570 C   0  0  0  0  0  0
    0.9130    0.6270    1.3500 C   0  0  0  0  0  0
   -0.1780   -0.2360    1.3560 C   0  0  0  0  0  0
   -0.3120   -1.2310    0.3890 C   0  0  0  0  0  0
    0.6650   -1.3650   -0.6020 C   0  0  0  0  0  0
    1.7650   -0.5050   -0.6190 C   0  0  0  0  0  0
    1.0020    1.3970    2.1110 H   0  0  0  0  0  0
   -1.1090   -0.0710    2.3400 O   0  0  0  0  0  0
   -1.1620   -1.9060    0.3900 H   0  0  0  0  0  0
    0.5660   -2.1400   -1.3580 H   0  0  0  0  0  0
    2.6830   -0.7000   -1.6230 O   0  0  0  0  0  0
    3.7780    0.1300   -1.6720 C   0  0  0  0  0  0
    4.0090    1.1540   -0.7620 C   0  0  0  0  0  0
    3.0400    1.3660    0.3120 C   0  0  0  0  0  0
    4.6910   -0.0920   -2.7020 C   0  0  0  0  0  0
    5.8260    0.7190   -2.8100 C   0  0  0  0  0  0
    6.0720    1.7630   -1.9030 C   0  0  0  0  0  0
    5.1460    1.9650   -0.8700 C   0  0  0  0  0  0
    4.5070   -0.8950   -3.4110 H   0  0  0  0  0  0
    6.7200    0.4990   -3.8210 O   0  0  0  0  0  0
    5.3700    2.9710    0.0390 O   0  0  0  0  0  0
    3.2350    2.2660    1.1260 O   0  0  0  0  0  0
    4.6180    2.9610    0.6830 H   0  0  0  0  0  0
    7.3130    2.6210   -2.0140 C   0  0  0  0  0  0
   -1.8100   -0.7340    2.2260 H   0  0  0  0  0  0
    6.4410   -0.2710   -4.3440 H   0  0  0  0  0  0
    7.0750    3.6490   -1.7100 H   0  0  0  0  0  0
    7.6050    2.7220   -3.0630 H   0  0  0  0  0  0
    8.4380    2.1210   -1.1460 C   0  0  0  0  0  0
    9.6260    1.6090   -1.5250 C   0  0  0  0  0  0
   10.6340    1.1740   -0.4930 C   0  0  0  0  0  0
   10.2780    1.3320    0.5310 H   0  0  0  0  0  0
   11.5640    1.7390   -0.6110 H   0  0  0  0  0  0
   10.8560    0.1080   -0.6060 H   0  0  0  0  0  0
   10.0730    1.4060   -2.9460 C   0  0  0  0  0  0
    9.3320    1.7080   -3.6870 H   0  0  0  0  0  0
   10.2940    0.3480   -3.1210 H   0  0  0  0  0  0
   10.9820    1.9840   -3.1380 H   0  0  0  0  0  0
    8.2360    2.2150   -0.0790 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  8 25  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 22  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 21  1  0  0  0
 20 26  1  0  0  0
 21 23  1  0  0  0
 24 27  1  0  0  0
 24 28  1  0  0  0
 24 29  1  0  0  0
 29 30  2  0  0  0
 29 39  1  0  0  0
 30 31  1  0  0  0
 30 35  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
M  END
> <s_m_entry_id>
253

> <s_m_entry_name>
CamMedNP_druglike.253

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   312.321

> <r_qp_dipole>
     7.115

> <r_qp_SASA>
   542.728

> <r_qp_FOSA>
   183.386

> <r_qp_FISA>
   152.240

> <r_qp_PISA>
   207.101

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   956.864

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0529070

> <r_qp_ACxDN^.5/SA>
   0.0097720

> <r_qp_glob>
   0.8652660

> <r_qp_QPpolrz>
    30.907

> <r_qp_QPlogPC16>
    10.132

> <r_qp_QPlogPoct>
    15.761

> <r_qp_QPlogPw>
     8.990

> <r_qp_QPlogPo/w>
     2.734

> <r_qp_QPlogS>
    -3.898

> <r_qp_CIQPlogS>
    -4.810

> <r_qp_QPlogHERG>
    -4.700

> <r_qp_QPPCaco>
   356.623

> <r_qp_QPlogBB>
    -1.094

> <r_qp_QPPMDCK>
   162.309

> <r_qp_QPlogKp>
    -3.116

> <r_qp_IP(eV)>
     8.964

> <r_qp_EA(eV)>
     1.025

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.235

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.633

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.711

> <i_qp_#NandO>
5

> <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>
23

> <r_qp_Jm>
0.030267

$$$$
LBS_UY_050_1
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.6160    0.2240   -2.4020 C   0  0  0  0  0  0
    0.6760    0.1930   -3.4360 C   0  0  0  0  0  0
    0.9300    0.7630   -4.6570 O   0  0  0  0  0  0
    1.8460    1.1410   -4.6030 H   0  0  0  0  0  0
   -0.5560   -0.4240   -3.2480 C   0  0  0  0  0  0
   -1.2840   -0.4460   -4.0540 H   0  0  0  0  0  0
   -0.8460   -1.0150   -2.0170 C   0  0  0  0  0  0
   -1.8070   -1.5000   -1.8620 H   0  0  0  0  0  0
    0.0960   -0.9850   -0.9840 C   0  0  0  0  0  0
   -0.1340   -1.4470   -0.0280 H   0  0  0  0  0  0
    1.3320   -0.3620   -1.1790 C   0  0  0  0  0  0
    2.2060   -0.3720   -0.1270 O   0  0  0  0  0  0
    3.4280    0.2430   -0.2780 C   0  0  0  0  0  0
    3.8470    0.8790   -1.4520 C   0  0  0  0  0  0
    2.9160    0.8720   -2.5880 C   0  0  0  0  0  0
    3.1390    1.3650   -3.6920 O   0  0  0  0  0  0
    4.2810    0.2090    0.8280 C   0  0  0  0  0  0
    3.8680   -0.4230    1.9690 O   0  0  0  0  0  0
    4.5680   -0.3710    2.6390 H   0  0  0  0  0  0
    5.5370    0.8110    0.7780 C   0  0  0  0  0  0
    6.1930    0.7800    1.6440 H   0  0  0  0  0  0
    5.9680    1.4680   -0.3880 C   0  0  0  0  0  0
    7.3360    2.1160   -0.3710 C   0  0  0  0  0  0
    8.4200    1.1680   -0.8080 C   0  0  0  0  0  0
    8.3820    0.8980   -1.8640 H   0  0  0  0  0  0
    9.4140    0.6420   -0.0660 C   0  0  0  0  0  0
   10.4290   -0.2810   -0.6910 C   0  0  0  0  0  0
   11.4360    0.1330   -0.5800 H   0  0  0  0  0  0
   10.2500   -0.4370   -1.7600 H   0  0  0  0  0  0
   10.4000   -1.2620   -0.2040 H   0  0  0  0  0  0
    9.6300    0.8840    1.4020 C   0  0  0  0  0  0
    8.8500    1.4900    1.8670 H   0  0  0  0  0  0
   10.5860    1.3940    1.5620 H   0  0  0  0  0  0
    9.6560   -0.0700    1.9400 H   0  0  0  0  0  0
    7.5240    2.5300    0.6250 H   0  0  0  0  0  0
    7.3480    2.9970   -1.0240 H   0  0  0  0  0  0
    5.1160    1.4810   -1.5100 C   0  0  0  0  0  0
    5.5040    2.0890   -2.6720 O   0  0  0  0  0  0
    6.4640    2.2060   -2.7020 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
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  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 37  2  0  0  0
 23 24  1  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
 24 25  1  0  0  0
 24 26  2  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
 37 38  1  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
254

> <s_m_entry_name>
CamMedNP_druglike.254

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   312.321

> <r_qp_dipole>
     7.780

> <r_qp_SASA>
   561.400

> <r_qp_FOSA>
   196.364

> <r_qp_FISA>
   158.595

> <r_qp_PISA>
   206.441

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   972.155

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0622590

> <r_qp_ACxDN^.5/SA>
   0.0048990

> <r_qp_glob>
   0.8453760

> <r_qp_QPpolrz>
    31.513

> <r_qp_QPlogPC16>
    10.020

> <r_qp_QPlogPoct>
    14.078

> <r_qp_QPlogPw>
     6.624

> <r_qp_QPlogPo/w>
     3.360

> <r_qp_QPlogS>
    -4.690

> <r_qp_CIQPlogS>
    -5.279

> <r_qp_QPlogHERG>
    -5.018

> <r_qp_QPPCaco>
   310.418

> <r_qp_QPlogBB>
    -1.217

> <r_qp_QPPMDCK>
   139.703

> <r_qp_QPlogKp>
    -3.235

> <r_qp_IP(eV)>
     8.782

> <r_qp_EA(eV)>
     0.885

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.520

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.218

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.570

> <i_qp_#NandO>
5

> <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>
23

> <r_qp_Jm>
0.003712

$$$$
AN_UY_012
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.5190    0.5870    0.5760 C   0  0  0  0  0  0
    0.4260    1.3460    1.0060 C   0  0  0  0  0  0
    0.3830    2.7060    0.8400 O   0  0  0  0  0  0
    1.2320    2.9600    0.3940 H   0  0  0  0  0  0
   -0.6600    0.7320    1.6210 C   0  0  0  0  0  0
   -1.5060    1.3270    1.9530 H   0  0  0  0  0  0
   -0.6530   -0.6520    1.8090 C   0  0  0  0  0  0
   -1.5050   -1.1220    2.2910 H   0  0  0  0  0  0
    0.4430   -1.4040    1.3760 C   0  0  0  0  0  0
    0.4600   -2.7600    1.5570 O   0  0  0  0  0  0
   -0.3620   -3.0370    1.9940 H   0  0  0  0  0  0
    1.5360   -0.7880    0.7560 C   0  0  0  0  0  0
    2.5770   -1.5800    0.3530 O   0  0  0  0  0  0
    3.6700   -0.9990   -0.2520 C   0  0  0  0  0  0
    3.7820    0.3770   -0.4910 C   0  0  0  0  0  0
    2.6660    1.2300   -0.0680 C   0  0  0  0  0  0
    2.6170    2.4500   -0.2100 O   0  0  0  0  0  0
    4.7070   -1.8760   -0.6290 C   0  0  0  0  0  0
    4.6270   -3.3640   -0.3630 C   0  0  0  0  0  0
    5.2400   -3.9030   -1.0930 H   0  0  0  0  0  0
    3.6070   -3.7200   -0.5580 H   0  0  0  0  0  0
    5.0020   -3.7130    1.0510 C   0  0  0  0  0  0
    4.2210   -3.4890    1.7790 H   0  0  0  0  0  0
    6.1430   -4.2760    1.4960 C   0  0  0  0  0  0
    6.3250   -4.5780    2.9600 C   0  0  0  0  0  0
    5.4490   -4.3010    3.5560 H   0  0  0  0  0  0
    7.1840   -4.0260    3.3570 H   0  0  0  0  0  0
    6.5010   -5.6480    3.1070 H   0  0  0  0  0  0
    7.3200   -4.6420    0.6380 C   0  0  0  0  0  0
    7.2070   -4.3500   -0.4080 H   0  0  0  0  0  0
    7.4820   -5.7250    0.6640 H   0  0  0  0  0  0
    8.2250   -4.1500    1.0110 H   0  0  0  0  0  0
    5.8550   -1.3470   -1.2360 C   0  0  0  0  0  0
    6.6750   -2.0020   -1.5230 H   0  0  0  0  0  0
    5.9660    0.0230   -1.4770 C   0  0  0  0  0  0
    6.8690    0.3990   -1.9520 H   0  0  0  0  0  0
    4.9310    0.8820   -1.1070 C   0  0  0  0  0  0
    5.0660    2.2190   -1.3550 O   0  0  0  0  0  0
    5.9160    2.3960   -1.7890 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 16  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 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 33  2  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 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
255

> <s_m_entry_name>
CamMedNP_druglike.255

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   312.321

> <r_qp_dipole>
     5.032

> <r_qp_SASA>
   557.283

> <r_qp_FOSA>
   189.509

> <r_qp_FISA>
   161.065

> <r_qp_PISA>
   206.709

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   971.794

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0260510

> <r_qp_ACxDN^.5/SA>
   0.0049350

> <r_qp_glob>
   0.8514100

> <r_qp_QPpolrz>
    31.501

> <r_qp_QPlogPC16>
    10.056

> <r_qp_QPlogPoct>
    13.610

> <r_qp_QPlogPw>
     6.632

> <r_qp_QPlogPo/w>
     3.342

> <r_qp_QPlogS>
    -4.615

> <r_qp_CIQPlogS>
    -5.279

> <r_qp_QPlogHERG>
    -4.922

> <r_qp_QPPCaco>
   294.117

> <r_qp_QPlogBB>
    -1.219

> <r_qp_QPPMDCK>
   131.790

> <r_qp_QPlogKp>
    -3.280

> <r_qp_IP(eV)>
     8.640

> <r_qp_EA(eV)>
     0.852

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.520

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.696

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.759

> <i_qp_#NandO>
5

> <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>
23

> <r_qp_Jm>
0.003976

$$$$
SE_UB_004_54
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.3280    0.5430   -0.4990 C   0  0  0  0  0  0
    0.1580    1.2570   -0.7790 C   0  0  0  0  0  0
    0.2280    2.2540   -1.2020 H   0  0  0  0  0  0
   -1.0730    0.6730   -0.5090 C   0  0  0  0  0  0
   -2.2440    1.3260   -0.7640 O   0  0  0  0  0  0
   -2.0470    2.1990   -1.1420 H   0  0  0  0  0  0
   -1.1520   -0.6060    0.0330 C   0  0  0  0  0  0
   -2.1320   -1.0310    0.2310 H   0  0  0  0  0  0
    0.0200   -1.3140    0.3100 C   0  0  0  0  0  0
   -0.0810   -2.5690    0.8420 O   0  0  0  0  0  0
   -1.0140   -2.8060    0.9600 H   0  0  0  0  0  0
    1.2700   -0.7440    0.0460 C   0  0  0  0  0  0
    2.5430   -1.4300    0.3130 C   0  0  0  0  0  0
    2.6330   -2.5550    0.7850 O   0  0  0  0  0  0
    3.7740   -0.6980   -0.0200 C   0  0  0  0  0  0
    4.7080   -1.2040    0.1950 H   0  0  0  0  0  0
    3.6960    0.5280   -0.5460 C   0  0  0  0  0  0
    4.9020    1.3040   -0.8880 C   0  0  0  0  0  0
    2.5050    1.1870   -0.7920 O   0  0  0  0  0  0
    5.9940    0.7140   -1.5460 C   0  0  0  0  0  0
    5.9720   -0.3380   -1.8240 H   0  0  0  0  0  0
    7.1270    1.4660   -1.8720 C   0  0  0  0  0  0
    7.9560    0.9810   -2.3800 H   0  0  0  0  0  0
    7.1700    2.8180   -1.5460 C   0  0  0  0  0  0
    8.2560    3.5880   -1.8440 O   0  0  0  0  0  0
    8.9250    3.0270   -2.2690 H   0  0  0  0  0  0
    6.0970    3.4260   -0.9050 C   0  0  0  0  0  0
    6.1380    4.4830   -0.6580 H   0  0  0  0  0  0
    4.9660    2.6730   -0.5800 C   0  0  0  0  0  0
    4.1370    3.1640   -0.0760 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 29  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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
256

> <s_m_entry_name>
CamMedNP_druglike.256

> <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>
-2

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     4.509

> <r_qp_SASA>
   492.389

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   201.515

> <r_qp_PISA>
   290.874

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   819.910

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0248010

> <r_qp_ACxDN^.5/SA>
   0.0107710

> <r_qp_glob>
   0.8604010

> <r_qp_QPpolrz>
    27.510

> <r_qp_QPlogPC16>
     9.694

> <r_qp_QPlogPoct>
    14.588

> <r_qp_QPlogPw>
    10.215

> <r_qp_QPlogPo/w>
     1.642

> <r_qp_QPlogS>
    -3.369

> <r_qp_CIQPlogS>
    -4.101

> <r_qp_QPlogHERG>
    -5.178

> <r_qp_QPPCaco>
   121.601

> <r_qp_QPlogBB>
    -1.432

> <r_qp_QPPMDCK>
    50.731

> <r_qp_QPlogKp>
    -3.921

> <r_qp_IP(eV)>
     9.206

> <r_qp_EA(eV)>
     0.612

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.035

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.875

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.723

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.013853

$$$$
SNG_UY_011
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.3450    0.5850   -0.4500 C   0  0  0  0  0  0
    0.1880    1.3240   -0.7020 C   0  0  0  0  0  0
    0.2550    2.3360   -1.0930 H   0  0  0  0  0  0
   -1.0550    0.7600   -0.4480 C   0  0  0  0  0  0
   -2.1580    1.5200   -0.7060 O   0  0  0  0  0  0
   -2.9560    1.0130   -0.4850 H   0  0  0  0  0  0
   -1.1610   -0.5340    0.0540 C   0  0  0  0  0  0
   -2.1380   -0.9650    0.2480 H   0  0  0  0  0  0
    0.0020   -1.2710    0.3040 C   0  0  0  0  0  0
   -0.1160   -2.5400    0.7960 O   0  0  0  0  0  0
   -1.0510   -2.7730    0.9110 H   0  0  0  0  0  0
    1.2630   -0.7160    0.0540 C   0  0  0  0  0  0
    2.5240   -1.4330    0.2970 C   0  0  0  0  0  0
    2.5940   -2.5770    0.7260 O   0  0  0  0  0  0
    3.7690   -0.7090   -0.0030 C   0  0  0  0  0  0
    4.6930   -1.2350    0.2030 H   0  0  0  0  0  0
    3.7120    0.5340   -0.4910 C   0  0  0  0  0  0
    4.9300    1.3080   -0.8000 C   0  0  0  0  0  0
    2.5320    1.2160   -0.7260 O   0  0  0  0  0  0
    6.0380    0.7200   -1.4310 C   0  0  0  0  0  0
    6.0250   -0.3300   -1.7140 H   0  0  0  0  0  0
    7.1800    1.4740   -1.7270 C   0  0  0  0  0  0
    8.0210    0.9910   -2.2150 H   0  0  0  0  0  0
    7.2130    2.8250   -1.3970 C   0  0  0  0  0  0
    8.3050    3.5980   -1.6680 O   0  0  0  0  0  0
    8.9850    3.0380   -2.0770 H   0  0  0  0  0  0
    6.1240    3.4310   -0.7820 C   0  0  0  0  0  0
    6.1560    4.4880   -0.5320 H   0  0  0  0  0  0
    4.9860    2.6760   -0.4870 C   0  0  0  0  0  0
    4.1450    3.1670   -0.0020 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 29  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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
257

> <s_m_entry_name>
CamMedNP_druglike.257

> <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>
-2

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     2.643

> <r_qp_SASA>
   491.102

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   201.381

> <r_qp_PISA>
   289.722

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   818.114

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0085410

> <r_qp_ACxDN^.5/SA>
   0.0107990

> <r_qp_glob>
   0.8613950

> <r_qp_QPpolrz>
    27.427

> <r_qp_QPlogPC16>
     9.672

> <r_qp_QPlogPoct>
    14.336

> <r_qp_QPlogPw>
    10.203

> <r_qp_QPlogPo/w>
     1.631

> <r_qp_QPlogS>
    -3.348

> <r_qp_CIQPlogS>
    -4.101

> <r_qp_QPlogHERG>
    -5.156

> <r_qp_QPPCaco>
   121.957

> <r_qp_QPlogBB>
    -1.427

> <r_qp_QPPMDCK>
    50.892

> <r_qp_QPlogKp>
    -3.922

> <r_qp_IP(eV)>
     9.171

> <r_qp_EA(eV)>
     0.593

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.039

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.834

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.597

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.014505

$$$$
ZTF_UY_074
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.3190    0.5940   -0.3720 C   0  0  0  0  0  0
    0.1470    1.3160   -0.6070 C   0  0  0  0  0  0
    0.1920    2.3280   -0.9980 H   0  0  0  0  0  0
   -1.0860    0.7300   -0.3420 C   0  0  0  0  0  0
   -2.2060    1.4680   -0.5900 O   0  0  0  0  0  0
   -2.9950    0.9410   -0.3780 H   0  0  0  0  0  0
   -1.1660   -0.5650    0.1600 C   0  0  0  0  0  0
   -2.1330   -1.0120    0.3660 H   0  0  0  0  0  0
    0.0120   -1.2830    0.3960 C   0  0  0  0  0  0
   -0.0430   -2.2880    0.7870 H   0  0  0  0  0  0
    1.2620   -0.7100    0.1300 C   0  0  0  0  0  0
    2.5330   -1.4160    0.3500 C   0  0  0  0  0  0
    2.6240   -2.5560    0.7830 O   0  0  0  0  0  0
    3.7640   -0.6830    0.0170 C   0  0  0  0  0  0
    4.6980   -1.2030    0.1920 H   0  0  0  0  0  0
    3.6840    0.5620   -0.4630 C   0  0  0  0  0  0
    4.8940    1.3350   -0.7980 C   0  0  0  0  0  0
    2.4960    1.2410   -0.6590 O   0  0  0  0  0  0
    5.9360    0.7670   -1.5510 C   0  0  0  0  0  0
    5.8660   -0.2570   -1.9120 H   0  0  0  0  0  0
    7.0810    1.5080   -1.8630 C   0  0  0  0  0  0
    7.8680    1.0390   -2.4450 H   0  0  0  0  0  0
    7.1900    2.8260   -1.4270 C   0  0  0  0  0  0
    8.3060    3.5600   -1.7220 O   0  0  0  0  0  0
    8.9290    3.0020   -2.2130 H   0  0  0  0  0  0
    6.1590    3.4050   -0.6880 C   0  0  0  0  0  0
    6.2830    4.7010   -0.2660 O   0  0  0  0  0  0
    5.4800    4.9520    0.2180 H   0  0  0  0  0  0
    5.0130    2.6690   -0.3770 C   0  0  0  0  0  0
    4.2130    3.1220    0.2020 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  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
 16 18  1  0  0  0
 17 19  2  0  0  0
 17 29  1  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
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 29  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
258

> <s_m_entry_name>
CamMedNP_druglike.258

> <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>
-2

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     2.319

> <r_qp_SASA>
   494.134

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   209.946

> <r_qp_PISA>
   284.188

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   821.634

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0065480

> <r_qp_ACxDN^.5/SA>
   0.0166500

> <r_qp_glob>
   0.8585630

> <r_qp_QPpolrz>
    27.515

> <r_qp_QPlogPC16>
     9.941

> <r_qp_QPlogPoct>
    16.360

> <r_qp_QPlogPw>
    12.680

> <r_qp_QPlogPo/w>
     1.061

> <r_qp_QPlogS>
    -3.065

> <r_qp_CIQPlogS>
    -3.697

> <r_qp_QPlogHERG>
    -5.176

> <r_qp_QPPCaco>
   101.153

> <r_qp_QPlogBB>
    -1.516

> <r_qp_QPPMDCK>
    41.577

> <r_qp_QPlogKp>
    -4.100

> <r_qp_IP(eV)>
     9.070

> <r_qp_EA(eV)>
     0.742

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.227

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.042

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.157

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.018494

$$$$
ZTF_UY_076
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.3190    0.5940   -0.3720 C   0  0  0  0  0  0
    0.1470    1.3160   -0.6070 C   0  0  0  0  0  0
    0.1920    2.3280   -0.9980 H   0  0  0  0  0  0
   -1.0860    0.7300   -0.3420 C   0  0  0  0  0  0
   -2.2060    1.4680   -0.5900 O   0  0  0  0  0  0
   -2.9950    0.9410   -0.3780 H   0  0  0  0  0  0
   -1.1660   -0.5650    0.1600 C   0  0  0  0  0  0
   -2.1330   -1.0120    0.3660 H   0  0  0  0  0  0
    0.0120   -1.2830    0.3960 C   0  0  0  0  0  0
   -0.0580   -2.5640    0.8940 O   0  0  0  0  0  0
   -0.9590   -2.8940    1.0540 H   0  0  0  0  0  0
    1.2620   -0.7100    0.1300 C   0  0  0  0  0  0
    2.5330   -1.4160    0.3500 C   0  0  0  0  0  0
    2.6240   -2.5560    0.7830 O   0  0  0  0  0  0
    3.7640   -0.6830    0.0170 C   0  0  0  0  0  0
    4.6980   -1.2030    0.1920 H   0  0  0  0  0  0
    3.6840    0.5620   -0.4630 C   0  0  0  0  0  0
    4.8940    1.3350   -0.7980 C   0  0  0  0  0  0
    2.4960    1.2410   -0.6590 O   0  0  0  0  0  0
    5.9360    0.7670   -1.5510 C   0  0  0  0  0  0
    5.8660   -0.2570   -1.9120 H   0  0  0  0  0  0
    7.0810    1.5080   -1.8630 C   0  0  0  0  0  0
    7.8680    1.0390   -2.4450 H   0  0  0  0  0  0
    7.1900    2.8260   -1.4270 C   0  0  0  0  0  0
    8.3060    3.5600   -1.7220 O   0  0  0  0  0  0
    8.9290    3.0020   -2.2130 H   0  0  0  0  0  0
    6.1590    3.4050   -0.6880 C   0  0  0  0  0  0
    6.2470    4.4290   -0.3540 H   0  0  0  0  0  0
    5.0130    2.6690   -0.3770 C   0  0  0  0  0  0
    4.2130    3.1220    0.2020 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 29  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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
259

> <s_m_entry_name>
CamMedNP_druglike.259

> <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>
-2

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     2.713

> <r_qp_SASA>
   491.382

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   201.347

> <r_qp_PISA>
   290.036

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   818.269

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0089940

> <r_qp_ACxDN^.5/SA>
   0.0107930

> <r_qp_glob>
   0.8610130

> <r_qp_QPpolrz>
    27.437

> <r_qp_QPlogPC16>
     9.673

> <r_qp_QPlogPoct>
    14.345

> <r_qp_QPlogPw>
    10.205

> <r_qp_QPlogPo/w>
     1.632

> <r_qp_QPlogS>
    -3.353

> <r_qp_CIQPlogS>
    -4.101

> <r_qp_QPlogHERG>
    -5.164

> <r_qp_QPPCaco>
   122.048

> <r_qp_QPlogBB>
    -1.428

> <r_qp_QPPMDCK>
    50.933

> <r_qp_QPlogKp>
    -3.921

> <r_qp_IP(eV)>
     9.185

> <r_qp_EA(eV)>
     0.560

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.039

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.848

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.750

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.014406

$$$$
ZTF_UY_077
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.3190    0.5940   -0.3720 C   0  0  0  0  0  0
    0.1470    1.3160   -0.6070 C   0  0  0  0  0  0
    0.1920    2.3280   -0.9980 H   0  0  0  0  0  0
   -1.0860    0.7300   -0.3420 C   0  0  0  0  0  0
   -2.2060    1.4680   -0.5900 O   0  0  0  0  0  0
   -2.9950    0.9410   -0.3780 H   0  0  0  0  0  0
   -1.1660   -0.5650    0.1600 C   0  0  0  0  0  0
   -2.1330   -1.0120    0.3660 H   0  0  0  0  0  0
    0.0120   -1.2830    0.3960 C   0  0  0  0  0  0
   -0.0580   -2.5640    0.8940 O   0  0  0  0  0  0
   -0.9590   -2.8940    1.0540 H   0  0  0  0  0  0
    1.2620   -0.7100    0.1300 C   0  0  0  0  0  0
    2.5330   -1.4160    0.3500 C   0  0  0  0  0  0
    2.6240   -2.5560    0.7830 O   0  0  0  0  0  0
    3.7640   -0.6830    0.0170 C   0  0  0  0  0  0
    4.6980   -1.2030    0.1920 H   0  0  0  0  0  0
    3.6840    0.5620   -0.4630 C   0  0  0  0  0  0
    4.8940    1.3350   -0.7980 C   0  0  0  0  0  0
    2.4960    1.2410   -0.6590 O   0  0  0  0  0  0
    5.9360    0.7670   -1.5510 C   0  0  0  0  0  0
    5.8660   -0.2570   -1.9120 H   0  0  0  0  0  0
    7.0810    1.5080   -1.8630 C   0  0  0  0  0  0
    7.8680    1.0390   -2.4450 H   0  0  0  0  0  0
    7.1900    2.8260   -1.4270 C   0  0  0  0  0  0
    8.3060    3.5600   -1.7220 O   0  0  0  0  0  0
    8.9290    3.0020   -2.2130 H   0  0  0  0  0  0
    6.1590    3.4050   -0.6880 C   0  0  0  0  0  0
    6.2470    4.4290   -0.3540 H   0  0  0  0  0  0
    5.0130    2.6690   -0.3770 C   0  0  0  0  0  0
    4.2130    3.1220    0.2020 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 29  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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
260

> <s_m_entry_name>
CamMedNP_druglike.260

> <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>
-2

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     2.713

> <r_qp_SASA>
   491.382

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   201.347

> <r_qp_PISA>
   290.036

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   818.269

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0089940

> <r_qp_ACxDN^.5/SA>
   0.0107930

> <r_qp_glob>
   0.8610130

> <r_qp_QPpolrz>
    27.437

> <r_qp_QPlogPC16>
     9.673

> <r_qp_QPlogPoct>
    14.345

> <r_qp_QPlogPw>
    10.205

> <r_qp_QPlogPo/w>
     1.632

> <r_qp_QPlogS>
    -3.353

> <r_qp_CIQPlogS>
    -4.101

> <r_qp_QPlogHERG>
    -5.164

> <r_qp_QPPCaco>
   122.048

> <r_qp_QPlogBB>
    -1.428

> <r_qp_QPPMDCK>
    50.933

> <r_qp_QPlogKp>
    -3.921

> <r_qp_IP(eV)>
     9.185

> <r_qp_EA(eV)>
     0.560

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.039

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.848

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.750

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.014406

$$$$
AN_UY_161
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.2500    0.6920   -0.1040 C   0  0  0  0  0  0
    0.0310    1.3730   -0.2140 C   0  0  0  0  0  0
   -0.0260    2.7300   -0.4070 O   0  0  0  0  0  0
    0.9120    3.0520   -0.4380 H   0  0  0  0  0  0
   -1.1780    0.6880   -0.1350 C   0  0  0  0  0  0
   -2.1110    1.2380   -0.2310 H   0  0  0  0  0  0
   -1.1850   -0.6970    0.0680 C   0  0  0  0  0  0
   -2.4820   -1.4500    0.1220 C   0  0  0  0  0  0
   -3.2800   -0.8240    0.5330 H   0  0  0  0  0  0
   -2.3960   -2.3300    0.7670 H   0  0  0  0  0  0
   -2.7680   -1.7730   -0.8840 H   0  0  0  0  0  0
    0.0360   -1.3800    0.1640 C   0  0  0  0  0  0
    0.0400   -2.4600    0.3040 H   0  0  0  0  0  0
    1.2490   -0.6820    0.0830 C   0  0  0  0  0  0
    2.5190   -1.4090    0.1930 C   0  0  0  0  0  0
    2.5220   -2.6240    0.3550 O   0  0  0  0  0  0
    3.7890   -0.6670    0.1070 C   0  0  0  0  0  0
    3.8020    0.7200   -0.0800 C   0  0  0  0  0  0
    2.5180    1.4380   -0.1920 C   0  0  0  0  0  0
    2.4250    2.6520   -0.3600 O   0  0  0  0  0  0
    4.9870   -1.3870    0.2180 C   0  0  0  0  0  0
    4.9610   -2.4650    0.3630 H   0  0  0  0  0  0
    6.1990   -0.7130    0.1410 C   0  0  0  0  0  0
    7.3880   -1.3730    0.2440 O   0  0  0  0  0  0
    7.2110   -2.3200    0.3700 H   0  0  0  0  0  0
    6.2340    0.6630   -0.0440 C   0  0  0  0  0  0
    7.1980    1.1600   -0.0990 H   0  0  0  0  0  0
    5.0380    1.3780   -0.1540 C   0  0  0  0  0  0
    5.1010    2.7310   -0.3350 O   0  0  0  0  0  0
    6.0270    3.0220   -0.3640 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
261

> <s_m_entry_name>
CamMedNP_druglike.261

> <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>
-2

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     3.683

> <r_qp_SASA>
   472.826

> <r_qp_FOSA>
    88.197

> <r_qp_FISA>
   215.485

> <r_qp_PISA>
   169.144

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   796.816

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0170220

> <r_qp_ACxDN^.5/SA>
   0.0089880

> <r_qp_glob>
   0.8790950

> <r_qp_QPpolrz>
    25.424

> <r_qp_QPlogPC16>
     8.585

> <r_qp_QPlogPoct>
    12.486

> <r_qp_QPlogPw>
     8.462

> <r_qp_QPlogPo/w>
     1.229

> <r_qp_QPlogS>
    -2.960

> <r_qp_CIQPlogS>
    -3.860

> <r_qp_QPlogHERG>
    -4.295

> <r_qp_QPPCaco>
    89.630

> <r_qp_QPlogBB>
    -1.476

> <r_qp_QPPMDCK>
    36.482

> <r_qp_QPlogKp>
    -4.607

> <r_qp_IP(eV)>
     9.285

> <r_qp_EA(eV)>
     1.585

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.128

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.088

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.316

> <i_qp_#NandO>
5

> <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>
20

> <r_qp_Jm>
0.007316

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.7810    1.1980    0.1320 C   0  0  0  0  0  0
    0.5420    1.6320   -0.3550 C   0  0  0  0  0  0
    0.4340    2.3740   -1.5040 O   0  0  0  0  0  0
    1.3560    2.5040   -1.8460 H   0  0  0  0  0  0
   -0.6370    1.3180    0.3160 C   0  0  0  0  0  0
   -1.5870    1.6600   -0.0870 H   0  0  0  0  0  0
   -0.5910    0.5690    1.4970 C   0  0  0  0  0  0
   -1.8580    0.1970    2.2090 C   0  0  0  0  0  0
   -1.6880    0.1110    3.2880 H   0  0  0  0  0  0
   -2.2310   -0.7600    1.8320 H   0  0  0  0  0  0
   -2.6280    0.9600    2.0620 H   0  0  0  0  0  0
    0.6500    0.1230    1.9760 C   0  0  0  0  0  0
    0.6930   -0.4760    2.8850 H   0  0  0  0  0  0
    1.8310    0.4440    1.2950 C   0  0  0  0  0  0
    3.1220   -0.0230    1.8120 C   0  0  0  0  0  0
    3.1710   -0.6930    2.8380 O   0  0  0  0  0  0
    4.3600    0.3200    1.0900 C   0  0  0  0  0  0
    4.3220    1.0810   -0.0830 C   0  0  0  0  0  0
    3.0170    1.5410   -0.5950 C   0  0  0  0  0  0
    2.8790    2.2100   -1.6170 O   0  0  0  0  0  0
    5.5800   -0.1370    1.6090 C   0  0  0  0  0  0
    5.5940   -0.7280    2.5220 H   0  0  0  0  0  0
    6.7620    0.1720    0.9490 C   0  0  0  0  0  0
    7.9710   -0.2510    1.4180 O   0  0  0  0  0  0
    7.8300   -0.7640    2.2320 H   0  0  0  0  0  0
    6.7470    0.9270   -0.2170 C   0  0  0  0  0  0
    7.6890    1.1510   -0.7090 H   0  0  0  0  0  0
    5.5290    1.3810   -0.7320 C   0  0  0  0  0  0
    5.5420    2.1220   -1.8800 O   0  0  0  0  0  0
    6.4540    2.2350   -2.1960 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
262

> <s_m_entry_name>
CamMedNP_druglike.262

> <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>
-2

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     3.665

> <r_qp_SASA>
   472.868

> <r_qp_FOSA>
    88.194

> <r_qp_FISA>
   215.500

> <r_qp_PISA>
   169.175

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   796.860

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0168530

> <r_qp_ACxDN^.5/SA>
   0.0089880

> <r_qp_glob>
   0.8790490

> <r_qp_QPpolrz>
    25.426

> <r_qp_QPlogPC16>
     8.586

> <r_qp_QPlogPoct>
    12.485

> <r_qp_QPlogPw>
     8.463

> <r_qp_QPlogPo/w>
     1.229

> <r_qp_QPlogS>
    -2.961

> <r_qp_CIQPlogS>
    -3.860

> <r_qp_QPlogHERG>
    -4.296

> <r_qp_QPPCaco>
    89.601

> <r_qp_QPlogBB>
    -1.477

> <r_qp_QPPMDCK>
    36.469

> <r_qp_QPlogKp>
    -4.607

> <r_qp_IP(eV)>
     9.287

> <r_qp_EA(eV)>
     1.583

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.128

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.087

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.326

> <i_qp_#NandO>
5

> <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>
20

> <r_qp_Jm>
0.007301

$$$$
SNG_UY_057
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.2260    0.7590    0.0880 C   0  0  0  0  0  0
    0.0480    1.5130    0.1520 C   0  0  0  0  0  0
    0.0390    2.8640   -0.0790 O   0  0  0  0  0  0
    0.9740    3.1240   -0.2810 H   0  0  0  0  0  0
   -1.1690    0.9090    0.4600 C   0  0  0  0  0  0
   -2.0690    1.5180    0.5110 H   0  0  0  0  0  0
   -1.2250   -0.4690    0.6990 C   0  0  0  0  0  0
   -2.5240   -1.1240    1.0650 C   0  0  0  0  0  0
   -2.5520   -2.1600    0.7120 H   0  0  0  0  0  0
   -3.3690   -0.6010    0.6040 H   0  0  0  0  0  0
   -2.6540   -1.1160    2.1520 H   0  0  0  0  0  0
   -0.0420   -1.2200    0.6480 C   0  0  0  0  0  0
   -0.0740   -2.2900    0.8510 H   0  0  0  0  0  0
    1.1780   -0.6050    0.3380 C   0  0  0  0  0  0
    2.4070   -1.4050    0.2800 C   0  0  0  0  0  0
    2.3700   -2.6100    0.5040 O   0  0  0  0  0  0
    3.6850   -0.7500   -0.0490 C   0  0  0  0  0  0
    3.7450    0.6250   -0.3040 C   0  0  0  0  0  0
    2.5030    1.4190   -0.2390 C   0  0  0  0  0  0
    2.4530    2.6300   -0.4430 O   0  0  0  0  0  0
    4.8420   -1.5400   -0.1000 C   0  0  0  0  0  0
    4.7800   -2.6070    0.1010 H   0  0  0  0  0  0
    6.0600   -0.9480   -0.4080 C   0  0  0  0  0  0
    7.2110   -1.6780   -0.4690 O   0  0  0  0  0  0
    7.0040   -2.6060   -0.2680 H   0  0  0  0  0  0
    6.1420    0.4140   -0.6650 C   0  0  0  0  0  0
    7.1100    0.8460   -0.9030 H   0  0  0  0  0  0
    4.9860    1.1990   -0.6130 C   0  0  0  0  0  0
    5.0940    2.5370   -0.8710 O   0  0  0  0  0  0
    6.0180    2.7670   -1.0650 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
263

> <s_m_entry_name>
CamMedNP_druglike.263

> <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>
-2

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     3.659

> <r_qp_SASA>
   472.878

> <r_qp_FOSA>
    88.208

> <r_qp_FISA>
   215.479

> <r_qp_PISA>
   169.191

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   796.881

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0168030

> <r_qp_ACxDN^.5/SA>
   0.0089880

> <r_qp_glob>
   0.8790460

> <r_qp_QPpolrz>
    25.427

> <r_qp_QPlogPC16>
     8.586

> <r_qp_QPlogPoct>
    12.484

> <r_qp_QPlogPw>
     8.463

> <r_qp_QPlogPo/w>
     1.230

> <r_qp_QPlogS>
    -2.961

> <r_qp_CIQPlogS>
    -3.860

> <r_qp_QPlogHERG>
    -4.296

> <r_qp_QPPCaco>
    89.643

> <r_qp_QPlogBB>
    -1.476

> <r_qp_QPPMDCK>
    36.487

> <r_qp_QPlogKp>
    -4.607

> <r_qp_IP(eV)>
     9.284

> <r_qp_EA(eV)>
     1.583

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.128

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.092

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.317

> <i_qp_#NandO>
5

> <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>
20

> <r_qp_Jm>
0.007306

$$$$
JDW_UD_132
                    3D
 Structure written by MMmdl.
 38 39  0  0  1  0            999 V2000
    1.5550    0.5800    0.6580 C   0  0  0  0  0  0
    2.4220    1.0520    1.1100 H   0  0  0  0  0  0
    0.4760    1.3880    0.2850 C   0  0  0  0  0  0
   -0.6610    0.8460   -0.3200 C   0  0  0  0  0  0
   -1.4810    1.4880   -0.6320 H   0  0  0  0  0  0
   -0.7360   -0.5290   -0.5250 C   0  0  0  0  0  0
   -1.6240   -0.9480   -0.9890 H   0  0  0  0  0  0
    0.3320   -1.3430   -0.1370 C   0  0  0  0  0  0
    0.2600   -2.6960   -0.3410 O   0  0  0  0  0  0
   -0.5710   -2.9110   -0.7950 H   0  0  0  0  0  0
    1.4880   -0.8000    0.4520 C   0  0  0  0  0  0
    2.4750   -1.6920    0.7830 O   0  0  0  0  0  0
    3.6980   -1.1620    1.2760 C   0  0  0  0  0  0
    4.3840   -2.0000    1.4370 H   0  0  0  0  0  0
    3.5510   -0.6640    2.2390 H   0  0  0  0  0  0
    4.1610   -0.4880    0.5480 H   0  0  0  0  0  0
    0.5750    2.8410    0.4760 C   0  0  0  0  0  0
   -0.2490    3.4580    1.3860 N   0  0  0  0  0  0
   -0.1660    4.4680    1.3850 H   0  0  0  0  0  0
    1.3920    3.4740   -0.1840 O   0  0  0  0  0  0
   -0.7280    3.0800    3.7880 C   0  0  0  0  0  0
   -1.1740    2.8570    2.3400 C   0  0  0  0  0  0
   -2.1400    3.3470    2.1800 H   0  0  0  0  0  0
   -1.3050    1.7910    2.1430 H   0  0  0  0  0  0
   -1.5130    2.7250    4.4680 H   0  0  0  0  0  0
   -0.6260    4.1560    3.9820 H   0  0  0  0  0  0
    0.5610    2.3760    4.1370 C   0  0  0  0  0  0
    1.7570    3.1010    4.2560 C   0  0  0  0  0  0
    1.7640    4.1770    4.0960 H   0  0  0  0  0  0
    2.9520    2.4550    4.5800 C   0  0  0  0  0  0
    3.8630    3.0390    4.6680 H   0  0  0  0  0  0
    2.9520    1.0790    4.7820 C   0  0  0  0  0  0
    4.0970    0.4080    5.1030 O   0  0  0  0  0  0
    4.8070    1.0550    5.2540 H   0  0  0  0  0  0
    1.7800    0.3420    4.6580 C   0  0  0  0  0  0
    1.7950   -0.7340    4.8120 H   0  0  0  0  0  0
    0.5850    0.9880    4.3370 C   0  0  0  0  0  0
   -0.3260    0.4010    4.2460 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 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 20  2  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 26  1  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 27 28  2  0  0  0
 27 37  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
264

> <s_m_entry_name>
CamMedNP_druglike.264

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   287.315

> <r_qp_dipole>
     4.839

> <r_qp_SASA>
   492.666

> <r_qp_FOSA>
   139.235

> <r_qp_FISA>
   157.045

> <r_qp_PISA>
   196.387

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   897.111

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0261030

> <r_qp_ACxDN^.5/SA>
   0.0166990

> <r_qp_glob>
   0.9130810

> <r_qp_QPpolrz>
    27.129

> <r_qp_QPlogPC16>
    10.006

> <r_qp_QPlogPoct>
    16.124

> <r_qp_QPlogPw>
    10.837

> <r_qp_QPlogPo/w>
     1.480

> <r_qp_QPlogS>
    -2.477

> <r_qp_CIQPlogS>
    -3.775

> <r_qp_QPlogHERG>
    -3.875

> <r_qp_QPPCaco>
   321.101

> <r_qp_QPlogBB>
    -1.114

> <r_qp_QPPMDCK>
   144.906

> <r_qp_QPlogKp>
    -3.050

> <r_qp_IP(eV)>
     8.884

> <r_qp_EA(eV)>
    -0.035

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.176

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.477

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.225

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
1.040871

$$$$
BNG_UY_104
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.2990    0.6940   -0.0030 C   0  0  0  0  0  0
    0.1090    1.3930   -0.2060 C   0  0  0  0  0  0
    0.1060    2.4760   -0.1290 H   0  0  0  0  0  0
   -1.0530    0.6860   -0.5220 C   0  0  0  0  0  0
   -2.2360    1.3300   -0.7410 O   0  0  0  0  0  0
   -2.1050    2.2860   -0.6240 H   0  0  0  0  0  0
   -1.0450   -0.7030   -0.6270 C   0  0  0  0  0  0
   -1.9550   -1.2400   -0.8730 H   0  0  0  0  0  0
    0.1400   -1.3930   -0.4020 C   0  0  0  0  0  0
    0.1170   -2.7600   -0.4920 O   0  0  0  0  0  0
    1.0300   -3.0810   -0.2870 H   0  0  0  0  0  0
    1.3070   -0.6950   -0.0850 C   0  0  0  0  0  0
    2.5500   -1.4140    0.2050 C   0  0  0  0  0  0
    2.5630   -2.6400    0.1270 O   0  0  0  0  0  0
    3.7230   -0.5890    0.6480 C   0  0  0  0  0  0
    4.6550   -1.1120    0.4150 H   0  0  0  0  0  0
    3.6470   -0.4890    1.7380 H   0  0  0  0  0  0
    3.6640    0.7870   -0.0160 C   0  0  1  0  0  0
    3.9660    0.8860   -1.5090 C   0  0  0  0  0  0
    4.4370    1.3950    0.4750 H   0  0  0  0  0  0
    2.4120    1.4390    0.2920 O   0  0  0  0  0  0
    4.3920   -0.2030   -2.2860 C   0  0  0  0  0  0
    4.5260   -1.1930   -1.8580 H   0  0  0  0  0  0
    4.6620   -0.0500   -3.6510 C   0  0  0  0  0  0
    4.9860   -0.9120   -4.2260 H   0  0  0  0  0  0
    4.5140    1.1980   -4.2470 C   0  0  0  0  0  0
    4.7640    1.3890   -5.5740 O   0  0  0  0  0  0
    5.0310    0.5420   -5.9670 H   0  0  0  0  0  0
    4.1070    2.2940   -3.4990 C   0  0  0  0  0  0
    3.9980    3.2660   -3.9720 H   0  0  0  0  0  0
    3.8380    2.1400   -2.1380 C   0  0  0  0  0  0
    3.5210    3.0090   -1.5650 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 22  2  0  0  0
 19 31  1  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
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
265

> <s_m_entry_name>
CamMedNP_druglike.265

> <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>
-2

> <r_qp_mol_MW>
   272.257

> <r_qp_dipole>
     4.647

> <r_qp_SASA>
   448.471

> <r_qp_FOSA>
    41.926

> <r_qp_FISA>
   185.806

> <r_qp_PISA>
   220.739

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   793.618

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0272070

> <r_qp_ACxDN^.5/SA>
   0.0126140

> <r_qp_glob>
   0.9243550

> <r_qp_QPpolrz>
    25.788

> <r_qp_QPlogPC16>
     9.257

> <r_qp_QPlogPoct>
    14.123

> <r_qp_QPlogPw>
     9.771

> <r_qp_QPlogPo/w>
     1.457

> <r_qp_QPlogS>
    -2.591

> <r_qp_CIQPlogS>
    -3.927

> <r_qp_QPlogHERG>
    -3.809

> <r_qp_QPPCaco>
   171.356

> <r_qp_QPlogBB>
    -1.067

> <r_qp_QPPMDCK>
    73.500

> <r_qp_QPlogKp>
    -3.878

> <r_qp_IP(eV)>
     9.256

> <r_qp_EA(eV)>
     0.576

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.098

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.459

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.398

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.092495

$$$$
TNM_UY_009_1
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.3070    0.5860    0.5820 C   0  0  0  0  0  0
    0.1940    1.1800    1.1800 C   0  0  0  0  0  0
    0.3040    2.1410    1.6730 H   0  0  0  0  0  0
   -1.0400    0.5320    1.1210 C   0  0  0  0  0  0
   -2.1560    1.0820    1.6820 O   0  0  0  0  0  0
   -1.9230    1.9360    2.0820 H   0  0  0  0  0  0
   -1.1760   -0.7010    0.4870 C   0  0  0  0  0  0
   -2.1420   -1.1960    0.4500 H   0  0  0  0  0  0
   -0.0600   -1.2970   -0.0880 C   0  0  0  0  0  0
   -0.2200   -2.5200   -0.6850 O   0  0  0  0  0  0
    0.6680   -2.8030   -1.0150 H   0  0  0  0  0  0
    1.1800   -0.6560   -0.0360 C   0  0  0  0  0  0
    2.3760   -1.2980   -0.5920 C   0  0  0  0  0  0
    2.2620   -2.3960   -1.1320 O   0  0  0  0  0  0
    3.6850   -0.5890   -0.3960 C   0  0  0  0  0  0
    4.3600   -0.8500   -1.2180 H   0  0  0  0  0  0
    4.1170   -0.9470    0.5460 H   0  0  0  0  0  0
    3.4240    0.9150   -0.3720 C   0  0  2  0  0  0
    2.9830    1.2420   -1.3260 H   0  0  0  0  0  0
    4.7120    1.6850   -0.1480 C   0  0  0  0  0  0
    2.4940    1.2650    0.6690 O   0  0  0  0  0  0
    5.2980    1.7670    1.1280 C   0  0  0  0  0  0
    4.8200    1.2900    1.9810 H   0  0  0  0  0  0
    6.4930    2.4650    1.3230 C   0  0  0  0  0  0
    6.9190    2.5160    2.3200 H   0  0  0  0  0  0
    7.1100    3.0820    0.2400 C   0  0  0  0  0  0
    8.2770    3.7750    0.3860 O   0  0  0  0  0  0
    8.5510    3.7230    1.3160 H   0  0  0  0  0  0
    6.5520    3.0100   -1.0310 C   0  0  0  0  0  0
    7.0450    3.4960   -1.8690 H   0  0  0  0  0  0
    5.3580    2.3110   -1.2260 C   0  0  0  0  0  0
    4.9370    2.2620   -2.2280 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 20 22  2  0  0  0
 20 31  1  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
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
266

> <s_m_entry_name>
CamMedNP_druglike.266

> <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>
-2

> <r_qp_mol_MW>
   272.257

> <r_qp_dipole>
     5.715

> <r_qp_SASA>
   494.920

> <r_qp_FOSA>
    49.821

> <r_qp_FISA>
   194.169

> <r_qp_PISA>
   250.931

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   831.185

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0392940

> <r_qp_ACxDN^.5/SA>
   0.0114300

> <r_qp_glob>
   0.8638300

> <r_qp_QPpolrz>
    27.580

> <r_qp_QPlogPC16>
     9.493

> <r_qp_QPlogPoct>
    14.857

> <r_qp_QPlogPw>
    10.145

> <r_qp_QPlogPo/w>
     1.627

> <r_qp_QPlogS>
    -3.352

> <r_qp_CIQPlogS>
    -3.927

> <r_qp_QPlogHERG>
    -4.932

> <r_qp_QPPCaco>
   142.757

> <r_qp_QPlogBB>
    -1.352

> <r_qp_QPPMDCK>
    60.335

> <r_qp_QPlogKp>
    -3.926

> <r_qp_IP(eV)>
     9.299

> <r_qp_EA(eV)>
     0.617

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.040

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.035

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.541

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.014337

$$$$
JDW_UD_119
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.2670    0.6360   -0.0870 C   0  0  0  0  0  0
    0.0740    1.3570    0.0760 C   0  0  0  0  0  0
   -1.1190    0.6820    0.3040 C   0  0  0  0  0  0
   -1.1150   -0.7070    0.3830 C   0  0  0  0  0  0
    0.0810   -1.4210    0.2140 C   0  0  0  0  0  0
    1.3040   -0.7690   -0.0570 C   0  0  0  0  0  0
    0.0740    2.4440    0.0330 H   0  0  0  0  0  0
   -2.0440    1.2360    0.4350 H   0  0  0  0  0  0
   -2.0520   -1.2190    0.5850 H   0  0  0  0  0  0
    0.0330   -2.7840    0.3650 O   0  0  0  0  0  0
   -0.8740   -3.0560    0.5800 H   0  0  0  0  0  0
    2.5450   -1.4090   -0.2750 N   0  0  0  0  0  0
    3.7820   -0.7340   -0.1610 C   0  0  0  0  0  0
    3.8140    0.6770   -0.1630 C   0  0  0  0  0  0
    2.5230    1.3870   -0.3000 C   0  0  0  0  0  0
    2.5520   -2.8260   -0.6480 C   0  0  0  0  0  0
    1.7030   -3.0840   -1.2910 H   0  0  0  0  0  0
    2.5540   -3.4640    0.2420 H   0  0  0  0  0  0
    3.4220   -3.0890   -1.2620 H   0  0  0  0  0  0
    2.4530    2.5790   -0.5810 O   0  0  0  0  0  0
    5.0050   -1.4130   -0.0120 C   0  0  0  0  0  0
    5.0480   -2.4960    0.0450 H   0  0  0  0  0  0
    6.2070   -0.7180    0.0990 C   0  0  0  0  0  0
    6.2360    0.6690    0.0800 C   0  0  0  0  0  0
    5.0340    1.3660   -0.0440 C   0  0  0  0  0  0
    7.1770    1.2000    0.1760 H   0  0  0  0  0  0
    5.0680    2.7330   -0.0220 O   0  0  0  0  0  0
    5.9850    3.0500    0.0040 H   0  0  0  0  0  0
    7.3480   -1.4540    0.2380 O   0  0  0  0  0  0
    8.1090   -0.8540    0.3090 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 12  1  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 25  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
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
267

> <s_m_entry_name>
CamMedNP_druglike.267

> <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>
-2

> <r_qp_mol_MW>
   257.245

> <r_qp_dipole>
     3.338

> <r_qp_SASA>
   452.358

> <r_qp_FOSA>
    62.443

> <r_qp_FISA>
   171.892

> <r_qp_PISA>
   218.024

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   765.370

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0145570

> <r_qp_ACxDN^.5/SA>
   0.0117240

> <r_qp_glob>
   0.8945340

> <r_qp_QPpolrz>
    24.632

> <r_qp_QPlogPC16>
     8.640

> <r_qp_QPlogPoct>
    13.256

> <r_qp_QPlogPw>
     9.421

> <r_qp_QPlogPo/w>
     1.448

> <r_qp_QPlogS>
    -2.706

> <r_qp_CIQPlogS>
    -3.729

> <r_qp_QPlogHERG>
    -4.278

> <r_qp_QPPCaco>
   232.193

> <r_qp_QPlogBB>
    -1.049

> <r_qp_QPPMDCK>
   102.073

> <r_qp_QPlogKp>
    -3.631

> <r_qp_IP(eV)>
     8.123

> <r_qp_EA(eV)>
     0.414

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.152

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.768

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.395

> <i_qp_#NandO>
5

> <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>
19

> <r_qp_Jm>
0.118237

$$$$
AN_UY_030
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.2360    0.4880   -0.3610 C   0  0  0  0  0  0
    0.0370    1.0980   -0.7280 C   0  0  0  0  0  0
    0.0400    2.0240   -1.2960 H   0  0  0  0  0  0
   -1.1730    0.5120   -0.3590 C   0  0  0  0  0  0
   -2.3230    1.1430   -0.7380 O   0  0  0  0  0  0
   -3.0840    0.6310   -0.4180 H   0  0  0  0  0  0
   -1.2060   -0.6750    0.3700 C   0  0  0  0  0  0
   -2.1420   -1.1390    0.6620 H   0  0  0  0  0  0
   -0.0040   -1.2760    0.7310 C   0  0  0  0  0  0
   -0.0640   -2.4430    1.4480 O   0  0  0  0  0  0
    0.8690   -2.7260    1.6210 H   0  0  0  0  0  0
    1.2140   -0.6960    0.3660 C   0  0  0  0  0  0
    2.4840   -1.3230    0.7420 C   0  0  0  0  0  0
    2.4500   -2.3700    1.3860 O   0  0  0  0  0  0
    3.7310   -0.6420    0.3220 C   0  0  0  0  0  0
    5.0670   -1.1810    0.6240 C   0  0  0  0  0  0
    3.5860    0.4900   -0.3830 C   0  0  0  0  0  0
    4.4130    1.0750   -0.7690 H   0  0  0  0  0  0
    2.4040    1.0950   -0.7440 O   0  0  0  0  0  0
    5.3690   -2.5230    0.3490 C   0  0  0  0  0  0
    4.6200   -3.1790   -0.0910 H   0  0  0  0  0  0
    6.6340   -3.0460    0.6340 C   0  0  0  0  0  0
    6.8390   -4.0880    0.4090 H   0  0  0  0  0  0
    7.6030   -2.2230    1.1980 C   0  0  0  0  0  0
    8.8510   -2.6900    1.4930 O   0  0  0  0  0  0
    8.8850   -3.6360    1.2740 H   0  0  0  0  0  0
    7.3250   -0.8920    1.4840 C   0  0  0  0  0  0
    8.0870   -0.2610    1.9310 H   0  0  0  0  0  0
    6.0600   -0.3710    1.2000 C   0  0  0  0  0  0
    5.8580    0.6700    1.4440 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 20  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
268

> <s_m_entry_name>
CamMedNP_druglike.268

> <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>
-2

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     2.205

> <r_qp_SASA>
   474.271

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   183.097

> <r_qp_PISA>
   291.174

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   799.250

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0060830

> <r_qp_ACxDN^.5/SA>
   0.0111820

> <r_qp_glob>
   0.8782010

> <r_qp_QPpolrz>
    26.044

> <r_qp_QPlogPC16>
     9.463

> <r_qp_QPlogPoct>
    13.739

> <r_qp_QPlogPw>
     9.827

> <r_qp_QPlogPo/w>
     1.653

> <r_qp_QPlogS>
    -2.904

> <r_qp_CIQPlogS>
    -4.101

> <r_qp_QPlogHERG>
    -4.891

> <r_qp_QPPCaco>
   181.799

> <r_qp_QPlogBB>
    -1.260

> <r_qp_QPPMDCK>
    78.353

> <r_qp_QPlogKp>
    -3.484

> <r_qp_IP(eV)>
     9.033

> <r_qp_EA(eV)>
     0.740

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.119

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.067

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.830

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.11042

$$$$
OTH_SA_012
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.4120    0.5420   -0.4420 C   0  0  0  0  0  0
    0.3150    1.3040   -0.8570 C   0  0  0  0  0  0
    0.4780    2.2900   -1.2820 H   0  0  0  0  0  0
   -0.9650    0.7830   -0.7180 C   0  0  0  0  0  0
   -2.0680    1.4850   -1.1070 O   0  0  0  0  0  0
   -1.7880    2.3430   -1.4660 H   0  0  0  0  0  0
   -1.1620   -0.4810   -0.1740 C   0  0  0  0  0  0
   -2.1760   -0.8600   -0.0800 H   0  0  0  0  0  0
   -0.0610   -1.2380    0.2400 C   0  0  0  0  0  0
   -0.2840   -2.4780    0.7690 O   0  0  0  0  0  0
   -1.2360   -2.6650    0.7930 H   0  0  0  0  0  0
    1.2380   -0.7310    0.1100 C   0  0  0  0  0  0
    2.4430   -1.4750    0.5310 C   0  0  0  0  0  0
    2.3850   -2.5900    1.0340 O   0  0  0  0  0  0
    3.7580   -0.8060    0.3220 C   0  0  0  0  0  0
    5.0370   -1.4500    0.6710 C   0  0  0  0  0  0
    3.7460    0.4130   -0.2300 C   0  0  0  0  0  0
    4.6370    0.9890   -0.4480 H   0  0  0  0  0  0
    2.6420    1.1250   -0.6150 O   0  0  0  0  0  0
    5.3320   -2.7400    0.2040 C   0  0  0  0  0  0
    4.6150   -3.2810   -0.4100 H   0  0  0  0  0  0
    6.5460   -3.3570    0.5240 C   0  0  0  0  0  0
    6.7450   -4.3560    0.1500 H   0  0  0  0  0  0
    7.4690   -2.6820    1.3160 C   0  0  0  0  0  0
    8.6650   -3.2460    1.6530 O   0  0  0  0  0  0
    8.6930   -4.1460    1.2880 H   0  0  0  0  0  0
    7.1950   -1.4050    1.7930 C   0  0  0  0  0  0
    7.9210   -0.8910    2.4160 H   0  0  0  0  0  0
    5.9820   -0.7910    1.4740 C   0  0  0  0  0  0
    5.7800    0.2030    1.8680 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 20  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
269

> <s_m_entry_name>
CamMedNP_druglike.269

> <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>
-2

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     4.527

> <r_qp_SASA>
   476.475

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   185.504

> <r_qp_PISA>
   290.971

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   802.274

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0255450

> <r_qp_ACxDN^.5/SA>
   0.0111300

> <r_qp_glob>
   0.8763410

> <r_qp_QPpolrz>
    26.163

> <r_qp_QPlogPC16>
     9.497

> <r_qp_QPlogPoct>
    14.055

> <r_qp_QPlogPw>
     9.847

> <r_qp_QPlogPo/w>
     1.654

> <r_qp_QPlogS>
    -2.941

> <r_qp_CIQPlogS>
    -4.101

> <r_qp_QPlogHERG>
    -4.921

> <r_qp_QPPCaco>
   172.490

> <r_qp_QPlogBB>
    -1.288

> <r_qp_QPPMDCK>
    74.025

> <r_qp_QPlogKp>
    -3.529

> <r_qp_IP(eV)>
     8.876

> <r_qp_EA(eV)>
     0.444

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.113

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.662

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.861

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.091488

$$$$
PTA_UDS_194
                    3D
 Structure written by MMmdl.
 26 28  0  0  1  0            999 V2000
    1.1890    0.6470    0.3680 C   0  0  0  0  0  0
   -0.1300    1.1070    0.4500 C   0  0  0  0  0  0
   -0.3460    2.1730    0.4240 H   0  0  0  0  0  0
   -1.1780    0.1920    0.5660 C   0  0  0  0  0  0
   -2.1980    0.5590    0.6280 H   0  0  0  0  0  0
   -0.8930   -1.1710    0.5980 C   0  0  0  0  0  0
   -1.8880   -2.0990    0.7100 O   0  0  0  0  0  0
   -2.7400   -1.6350    0.7560 H   0  0  0  0  0  0
    0.4190   -1.6300    0.5170 C   0  0  0  0  0  0
    0.6220   -2.6970    0.5440 H   0  0  0  0  0  0
    1.4660   -0.7140    0.4010 C   0  0  0  0  0  0
    2.7330   -1.2330    0.3260 O   0  0  0  0  0  0
    3.7890   -0.3610    0.2110 C   0  0  0  0  0  0
    3.6620    1.0310    0.1660 C   0  0  0  0  0  0
    2.3050    1.5930    0.2460 C   0  0  0  0  0  0
    2.0660    2.7950    0.2170 O   0  0  0  0  0  0
    5.0520   -0.9560    0.1390 C   0  0  0  0  0  0
    5.1520   -2.0380    0.1750 H   0  0  0  0  0  0
    6.1860   -0.1600    0.0220 C   0  0  0  0  0  0
    7.3960   -0.7860   -0.0450 O   0  0  0  0  0  0
    8.1000   -0.1210   -0.1240 H   0  0  0  0  0  0
    6.0800    1.2260   -0.0250 C   0  0  0  0  0  0
    6.9710    1.8380   -0.1160 H   0  0  0  0  0  0
    4.8140    1.8200    0.0480 C   0  0  0  0  0  0
    4.7250    3.1820    0.0000 O   0  0  0  0  0  0
    5.6070    3.5770   -0.0820 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 24  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 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
 25 26  1  0  0  0
M  END
> <s_m_entry_id>
270

> <s_m_entry_name>
CamMedNP_druglike.270

> <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>
-2

> <r_qp_mol_MW>
   244.203

> <r_qp_dipole>
     1.765

> <r_qp_SASA>
   432.860

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   192.510

> <r_qp_PISA>
   240.350

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   712.359

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0043750

> <r_qp_ACxDN^.5/SA>
   0.0122520

> <r_qp_glob>
   0.8911480

> <r_qp_QPpolrz>
    22.724

> <r_qp_QPlogPC16>
     8.379

> <r_qp_QPlogPoct>
    12.569

> <r_qp_QPlogPw>
     9.666

> <r_qp_QPlogPo/w>
     1.009

> <r_qp_QPlogS>
    -2.389

> <r_qp_CIQPlogS>
    -3.479

> <r_qp_QPlogHERG>
    -4.440

> <r_qp_QPPCaco>
   148.022

> <r_qp_QPlogBB>
    -1.233

> <r_qp_QPPMDCK>
    62.744

> <r_qp_QPlogKp>
    -3.933

> <r_qp_IP(eV)>
     9.242

> <r_qp_EA(eV)>
     0.550

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.283

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    71.698

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.639

> <i_qp_#NandO>
5

> <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>
0.116282

$$$$
PTA_UDS_241
                    3D
 Structure written by MMmdl.
 26 28  0  0  1  0            999 V2000
    0.8640    1.0020   -0.2240 C   0  0  0  0  0  0
    0.0790    1.1210   -1.3760 C   0  0  0  0  0  0
    0.4480    1.6650   -2.2420 H   0  0  0  0  0  0
   -1.1890    0.5380   -1.4150 C   0  0  0  0  0  0
   -1.7910    0.6360   -2.3140 H   0  0  0  0  0  0
   -1.6550   -0.1570   -0.3020 C   0  0  0  0  0  0
   -2.8880   -0.7420   -0.2990 O   0  0  0  0  0  0
   -3.3120   -0.5770   -1.1570 H   0  0  0  0  0  0
   -0.8750   -0.2770    0.8450 C   0  0  0  0  0  0
   -1.2550   -0.8230    1.7040 H   0  0  0  0  0  0
    0.3930    0.3070    0.8830 C   0  0  0  0  0  0
    1.1080    0.1510    2.0420 O   0  0  0  0  0  0
    2.2000    1.6080   -0.1640 C   0  0  0  0  0  0
    2.9630    1.4370    1.0830 C   0  0  0  0  0  0
    2.6200    2.2220   -1.1360 O   0  0  0  0  0  0
    2.3610    0.7120    2.1160 C   0  0  0  0  0  0
    3.0350    0.5150    3.3240 C   0  0  0  0  0  0
    2.5680   -0.0480    4.1280 H   0  0  0  0  0  0
    4.3090    1.0430    3.5000 C   0  0  0  0  0  0
    4.9280    0.8250    4.6960 O   0  0  0  0  0  0
    5.8040    1.2430    4.6870 H   0  0  0  0  0  0
    4.9250    1.7670    2.4840 C   0  0  0  0  0  0
    5.9200    2.1750    2.6300 H   0  0  0  0  0  0
    4.2480    1.9630    1.2750 C   0  0  0  0  0  0
    4.8640    2.6760    0.2850 O   0  0  0  0  0  0
    5.7430    2.9680    0.5750 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 24  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 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
 25 26  1  0  0  0
M  END
> <s_m_entry_id>
271

> <s_m_entry_name>
CamMedNP_druglike.271

> <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>
-2

> <r_qp_mol_MW>
   244.203

> <r_qp_dipole>
     1.763

> <r_qp_SASA>
   432.847

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   192.497

> <r_qp_PISA>
   240.349

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   712.337

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0043660

> <r_qp_ACxDN^.5/SA>
   0.0122520

> <r_qp_glob>
   0.8911580

> <r_qp_QPpolrz>
    22.723

> <r_qp_QPlogPC16>
     8.379

> <r_qp_QPlogPoct>
    12.569

> <r_qp_QPlogPw>
     9.666

> <r_qp_QPlogPo/w>
     1.009

> <r_qp_QPlogS>
    -2.389

> <r_qp_CIQPlogS>
    -3.479

> <r_qp_QPlogHERG>
    -4.439

> <r_qp_QPPCaco>
   148.063

> <r_qp_QPlogBB>
    -1.233

> <r_qp_QPPMDCK>
    62.763

> <r_qp_QPlogKp>
    -3.933

> <r_qp_IP(eV)>
     9.244

> <r_qp_EA(eV)>
     0.546

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.283

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    71.700

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.631

> <i_qp_#NandO>
5

> <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>
0.116403

$$$$
LBS_UY_047
                    3D
 Structure written by MMmdl.
 26 28  0  0  1  0            999 V2000
    1.2520    0.7180   -0.0670 C   0  0  0  0  0  0
    0.0070    1.3490   -0.1620 C   0  0  0  0  0  0
   -0.0580    2.4230   -0.3240 H   0  0  0  0  0  0
   -1.1630    0.5980   -0.0470 C   0  0  0  0  0  0
   -2.1310    1.0870   -0.1200 H   0  0  0  0  0  0
   -1.0900   -0.7800    0.1610 C   0  0  0  0  0  0
   -2.0100   -1.3500    0.2480 H   0  0  0  0  0  0
    0.1580   -1.4000    0.2540 C   0  0  0  0  0  0
    0.2370   -2.7510    0.4580 O   0  0  0  0  0  0
   -0.6610   -3.1200    0.5140 H   0  0  0  0  0  0
    1.3370   -0.6550    0.1400 C   0  0  0  0  0  0
    2.5290   -1.3260    0.2410 O   0  0  0  0  0  0
    3.6980   -0.6120    0.1320 C   0  0  0  0  0  0
    3.7640    0.7690   -0.0770 C   0  0  0  0  0  0
    2.4910    1.4980   -0.1860 C   0  0  0  0  0  0
    2.4190    2.7070   -0.3690 O   0  0  0  0  0  0
    4.8700   -1.3640    0.2450 C   0  0  0  0  0  0
    4.8180   -2.4370    0.4080 H   0  0  0  0  0  0
    6.1060   -0.7360    0.1490 C   0  0  0  0  0  0
    7.2220   -1.5130    0.2660 O   0  0  0  0  0  0
    8.0130   -0.9550    0.1810 H   0  0  0  0  0  0
    6.1930    0.6360   -0.0580 C   0  0  0  0  0  0
    7.1640    1.1170   -0.1320 H   0  0  0  0  0  0
    5.0180    1.3880   -0.1710 C   0  0  0  0  0  0
    5.1200    2.7360   -0.3750 O   0  0  0  0  0  0
    6.0520    3.0060   -0.4170 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 24  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 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
 25 26  1  0  0  0
M  END
> <s_m_entry_id>
272

> <s_m_entry_name>
CamMedNP_druglike.272

> <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>
-2

> <r_qp_mol_MW>
   244.203

> <r_qp_dipole>
     1.490

> <r_qp_SASA>
   433.252

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   189.228

> <r_qp_PISA>
   244.024

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   714.199

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0031090

> <r_qp_ACxDN^.5/SA>
   0.0122410

> <r_qp_glob>
   0.8918760

> <r_qp_QPpolrz>
    22.832

> <r_qp_QPlogPC16>
     8.406

> <r_qp_QPlogPoct>
    12.582

> <r_qp_QPlogPw>
     9.670

> <r_qp_QPlogPo/w>
     1.048

> <r_qp_QPlogS>
    -2.396

> <r_qp_CIQPlogS>
    -3.479

> <r_qp_QPlogHERG>
    -4.445

> <r_qp_QPPCaco>
   159.021

> <r_qp_QPlogBB>
    -1.203

> <r_qp_QPPMDCK>
    67.798

> <r_qp_QPlogKp>
    -3.859

> <r_qp_IP(eV)>
     8.994

> <r_qp_EA(eV)>
     0.621

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.278

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    72.481

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.787

> <i_qp_#NandO>
5

> <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>
0.135719

$$$$
PTA_UDS_040
                    3D
 Structure written by MMmdl.
 26 28  0  0  1  0            999 V2000
    1.2500    0.7820   -0.0950 C   0  0  0  0  0  0
   -0.0120    1.3940   -0.1040 C   0  0  0  0  0  0
   -0.1390    2.7480   -0.2340 O   0  0  0  0  0  0
   -1.0770    3.0000   -0.2450 H   0  0  0  0  0  0
   -1.1740    0.6270    0.0310 C   0  0  0  0  0  0
   -2.1580    1.0900    0.0260 H   0  0  0  0  0  0
   -1.0840   -0.7560    0.1770 C   0  0  0  0  0  0
   -1.9860   -1.3540    0.2810 H   0  0  0  0  0  0
    0.1650   -1.3690    0.1900 C   0  0  0  0  0  0
    0.2370   -2.4480    0.3060 H   0  0  0  0  0  0
    1.3280   -0.6010    0.0580 C   0  0  0  0  0  0
    2.5000   -1.3100    0.0860 O   0  0  0  0  0  0
    3.6880   -0.6230    0.0480 C   0  0  0  0  0  0
    3.7780    0.7610   -0.1050 C   0  0  0  0  0  0
    2.5180    1.5200   -0.2480 C   0  0  0  0  0  0
    2.5260    2.7180   -0.5030 O   0  0  0  0  0  0
    4.8540   -1.3920    0.1690 C   0  0  0  0  0  0
    4.7450   -2.7490    0.3140 O   0  0  0  0  0  0
    5.6320   -3.1400    0.3800 H   0  0  0  0  0  0
    6.1100   -0.7930    0.1440 C   0  0  0  0  0  0
    7.0190   -1.3800    0.2380 H   0  0  0  0  0  0
    6.2040    0.5890   -0.0010 C   0  0  0  0  0  0
    7.1900    1.0470   -0.0140 H   0  0  0  0  0  0
    5.0450    1.3640   -0.1240 C   0  0  0  0  0  0
    5.1820    2.7170   -0.2540 O   0  0  0  0  0  0
    6.1210    2.9620   -0.2730 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
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  2  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
 25 26  1  0  0  0
M  END
> <s_m_entry_id>
273

> <s_m_entry_name>
CamMedNP_druglike.273

> <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>
-2

> <r_qp_mol_MW>
   244.203

> <r_qp_dipole>
     3.364

> <r_qp_SASA>
   430.526

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   174.142

> <r_qp_PISA>
   256.384

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   711.163

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0159090

> <r_qp_ACxDN^.5/SA>
   0.0063870

> <r_qp_glob>
   0.8949760

> <r_qp_QPpolrz>
    22.829

> <r_qp_QPlogPC16>
     8.153

> <r_qp_QPlogPoct>
    10.714

> <r_qp_QPlogPw>
     7.195

> <r_qp_QPlogPo/w>
     1.674

> <r_qp_QPlogS>
    -2.684

> <r_qp_CIQPlogS>
    -3.893

> <r_qp_QPlogHERG>
    -4.454

> <r_qp_QPPCaco>
   221.061

> <r_qp_QPlogBB>
    -1.067

> <r_qp_QPPMDCK>
    96.793

> <r_qp_QPlogKp>
    -3.538

> <r_qp_IP(eV)>
     8.759

> <r_qp_EA(eV)>
     0.579

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.088

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.709

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.252

> <i_qp_#NandO>
5

> <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>
0.146467

$$$$
PTA_UDS_041
                    3D
 Structure written by MMmdl.
 26 28  0  0  1  0            999 V2000
    1.2650    0.7810   -0.0840 C   0  0  0  0  0  0
    0.0020    1.3860   -0.1180 C   0  0  0  0  0  0
   -0.1250    2.7390   -0.2590 O   0  0  0  0  0  0
   -1.0620    2.9880   -0.2740 H   0  0  0  0  0  0
   -1.1590    0.6140    0.0000 C   0  0  0  0  0  0
   -2.1440    1.0730   -0.0250 H   0  0  0  0  0  0
   -1.0660   -0.7670    0.1520 C   0  0  0  0  0  0
   -1.9670   -1.3690    0.2430 H   0  0  0  0  0  0
    0.1860   -1.3750    0.1890 C   0  0  0  0  0  0
    0.2580   -2.4540    0.3100 H   0  0  0  0  0  0
    1.3470   -0.6030    0.0730 C   0  0  0  0  0  0
    2.5230   -1.3060    0.1250 O   0  0  0  0  0  0
    3.7030   -0.6100    0.0640 C   0  0  0  0  0  0
    3.7870    0.7740   -0.0950 C   0  0  0  0  0  0
    2.5290    1.5320   -0.2120 C   0  0  0  0  0  0
    2.5370    2.7380   -0.4170 O   0  0  0  0  0  0
    4.8630   -1.3900    0.1730 C   0  0  0  0  0  0
    4.7810   -2.4680    0.2950 H   0  0  0  0  0  0
    6.1230   -0.7960    0.1260 C   0  0  0  0  0  0
    7.0120   -1.4130    0.2120 H   0  0  0  0  0  0
    6.2020    0.5810   -0.0290 C   0  0  0  0  0  0
    7.4020    1.2380   -0.0810 O   0  0  0  0  0  0
    8.1150    0.5830    0.0080 H   0  0  0  0  0  0
    5.0500    1.3650   -0.1390 C   0  0  0  0  0  0
    5.2390    2.7120   -0.2840 O   0  0  0  0  0  0
    6.2110    2.8320   -0.2830 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
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 24  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 24  2  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
M  END
> <s_m_entry_id>
274

> <s_m_entry_name>
CamMedNP_druglike.274

> <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>
-2

> <r_qp_mol_MW>
   244.203

> <r_qp_dipole>
     5.025

> <r_qp_SASA>
   427.652

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   167.466

> <r_qp_PISA>
   260.186

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   706.544

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0357320

> <r_qp_ACxDN^.5/SA>
   0.0064300

> <r_qp_glob>
   0.8970860

> <r_qp_QPpolrz>
    22.680

> <r_qp_QPlogPC16>
     8.102

> <r_qp_QPlogPoct>
    10.911

> <r_qp_QPlogPw>
     7.169

> <r_qp_QPlogPo/w>
     1.696

> <r_qp_QPlogS>
    -2.634

> <r_qp_CIQPlogS>
    -3.893

> <r_qp_QPlogHERG>
    -4.438

> <r_qp_QPPCaco>
   255.754

> <r_qp_QPlogBB>
    -1.005

> <r_qp_QPPMDCK>
   113.312

> <r_qp_QPlogKp>
    -3.401

> <r_qp_IP(eV)>
     8.829

> <r_qp_EA(eV)>
     0.587

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.100

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.973

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.605

> <i_qp_#NandO>
5

> <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>
0.225089

$$$$
JCN_UD_026_1
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    1.1930    0.7040   -0.3920 C   0  0  1  0  0  0
    1.2380    0.7640   -1.9350 C   0  0  0  0  0  0
    2.0680    0.2020   -2.3600 H   0  0  0  0  0  0
    1.3090    1.7940   -2.2960 H   0  0  0  0  0  0
    0.3340    0.3580   -2.3950 H   0  0  0  0  0  0
   -0.1680    1.3200    0.0640 C   0  0  0  0  0  0
   -0.3230    2.3040   -0.3930 H   0  0  0  0  0  0
   -0.1480    1.4880    1.1500 H   0  0  0  0  0  0
   -1.3880    0.4590   -0.2530 C   0  0  0  0  0  0
   -1.5660    0.4230   -1.3320 H   0  0  0  0  0  0
   -2.2770    0.9320    0.1820 H   0  0  0  0  0  0
   -1.2510   -0.9490    0.3090 C   0  0  0  0  0  0
   -2.1530   -1.5220    0.0560 H   0  0  0  0  0  0
   -1.2460   -0.8780    1.4060 H   0  0  0  0  0  0
    0.0320   -1.6830   -0.1570 C   0  0  2  0  0  0
    0.1030   -3.0100    0.6350 C   0  0  0  0  0  0
    0.8960   -3.6700    0.2670 H   0  0  0  0  0  0
   -0.8340   -3.5730    0.5410 H   0  0  0  0  0  0
    0.2760   -2.8310    1.7020 H   0  0  0  0  0  0
    1.2680   -0.7680    0.1680 C   0  0  1  0  0  0
    1.2320   -0.6510    1.2660 H   0  0  0  0  0  0
    2.6390   -1.4020   -0.1120 C   0  0  0  0  0  0
    2.8950   -1.4460   -1.1720 H   0  0  0  0  0  0
    2.6900   -2.4230    0.2770 H   0  0  0  0  0  0
    3.7080   -0.6060    0.6010 C   0  0  0  0  0  0
    4.4900   -1.1680    1.3670 O   0  0  0  0  0  0
    3.7930    0.8800    0.2700 C   0  0  2  0  0  0
    4.5270    1.0870   -1.0600 C   0  0  0  0  0  0
    5.4380    0.4770   -1.1080 H   0  0  0  0  0  0
    3.9480    0.8380   -1.9480 H   0  0  0  0  0  0
    4.7210    1.6550    1.2680 C   0  0  0  0  0  0
    4.1300    2.1520    2.0470 H   0  0  0  0  0  0
    5.4190    0.9890    1.7870 H   0  0  0  0  0  0
    2.3740    1.5420    0.2730 C   0  0  1  0  0  0
    2.4550    3.0300   -0.1650 C   0  0  0  0  0  0
    2.6360    3.6260    0.7390 H   0  0  0  0  0  0
    1.5010    3.4040   -0.5460 H   0  0  0  0  0  0
    3.5590    3.3670   -1.1760 C   0  0  0  0  0  0
    3.1810    3.1720   -2.1870 H   0  0  0  0  0  0
    4.8610    2.5760   -0.9900 C   0  0  1  0  0  0
    5.5730    2.8390   -1.7810 H   0  0  0  0  0  0
    5.5010    2.6710    0.4100 C   0  0  2  0  0  0
    6.8550    2.1910    0.2810 O   0  0  0  0  0  0
    7.3530    2.9530   -0.0820 H   0  0  0  0  0  0
    5.6090    4.0670    1.0280 C   0  0  0  0  0  0
    6.4420    4.8640    0.1830 O   0  0  0  0  0  0
    6.4930    5.7480    0.5900 H   0  0  0  0  0  0
    6.0970    4.0140    2.0070 H   0  0  0  0  0  0
    4.6430    4.5620    1.1440 H   0  0  0  0  0  0
    3.7640    4.4430   -1.1410 H   0  0  0  0  0  0
    2.0840    1.5770    1.3360 H   0  0  0  0  0  0
   -0.0320   -2.1100   -1.6260 C   0  0  0  0  0  0
    0.9200   -2.4000   -2.3330 O   0  0  0  0  0  0
   -1.2820   -2.2270   -2.1130 O   0  0  0  0  0  0
   -1.1700   -2.5490   -3.0320 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 34  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 52  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
 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  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 27 34  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 40  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 42  1  0  0  0
 34 35  1  0  0  0
 34 51  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 50  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 48  1  0  0  0
 45 49  1  0  0  0
 46 47  1  0  0  0
 52 53  2  0  0  0
 52 54  1  0  0  0
 54 55  1  0  0  0
M  END
> <s_m_entry_id>
275

> <s_m_entry_name>
CamMedNP_druglike.275

> <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>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   350.454

> <r_qp_dipole>
     7.305

> <r_qp_SASA>
   531.899

> <r_qp_FOSA>
   353.952

> <r_qp_FISA>
   177.947

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1035.250

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.450

> <r_qp_dip^2/V>
   0.0515490

> <r_qp_ACxDN^.5/SA>
   0.0210040

> <r_qp_glob>
   0.9304630

> <r_qp_QPpolrz>
    32.708

> <r_qp_QPlogPC16>
    10.114

> <r_qp_QPlogPoct>
    19.333

> <r_qp_QPlogPw>
    12.074

> <r_qp_QPlogPo/w>
     2.224

> <r_qp_QPlogS>
    -3.163

> <r_qp_CIQPlogS>
    -3.675

> <r_qp_QPlogHERG>
    -0.850

> <r_qp_QPPCaco>
    51.526

> <r_qp_QPlogBB>
    -1.048

> <r_qp_QPPMDCK>
    25.506

> <r_qp_QPlogKp>
    -4.415

> <r_qp_IP(eV)>
    10.323

> <r_qp_EA(eV)>
    -0.852

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.076

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    70.610

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.116

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00926

$$$$
OTH_UY_039
                    3D
 Structure written by MMmdl.
 21 21  0  0  1  0            999 V2000
    1.2180    0.5380    0.1380 C   0  0  0  0  0  0
    0.1740    1.0950    0.8960 C   0  0  0  0  0  0
    0.3410    1.9940    1.4830 H   0  0  0  0  0  0
   -1.0850    0.4910    0.8950 C   0  0  0  0  0  0
   -2.1110    1.0210    1.6260 O   0  0  0  0  0  0
   -1.8020    1.8150    2.0910 H   0  0  0  0  0  0
   -1.3010   -0.6590    0.1440 C   0  0  0  0  0  0
   -2.5230   -1.2760    0.1220 O   0  0  0  0  0  0
   -2.3970   -2.0430   -0.4720 H   0  0  0  0  0  0
   -0.2650   -1.2110   -0.6060 C   0  0  0  0  0  0
   -0.5470   -2.3430   -1.3210 O   0  0  0  0  0  0
    0.2560   -2.6200   -1.7950 H   0  0  0  0  0  0
    0.9950   -0.6230   -0.6170 C   0  0  0  0  0  0
    1.8020   -1.0550   -1.2040 H   0  0  0  0  0  0
    2.5660    1.1340    0.1020 C   0  0  0  0  0  0
    3.4860    0.6610   -0.5500 O   0  0  0  0  0  0
    2.6260    2.2480    0.8760 O   0  0  0  0  0  0
    3.9040    2.8860    0.8940 C   0  0  0  0  0  0
    3.8360    3.7640    1.5420 H   0  0  0  0  0  0
    4.1800    3.2180   -0.1120 H   0  0  0  0  0  0
    4.6630    2.2110    1.3020 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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 10  1  0  0  0
  8  9  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
 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>
276

> <s_m_entry_name>
CamMedNP_druglike.276

> <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>
-2

> <r_qp_mol_MW>
   184.148

> <r_qp_dipole>
     2.171

> <r_qp_SASA>
   383.708

> <r_qp_FOSA>
    96.993

> <r_qp_FISA>
   198.304

> <r_qp_PISA>
    88.411

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   598.640

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0078720

> <r_qp_ACxDN^.5/SA>
   0.0191840

> <r_qp_glob>
   0.8952450

> <r_qp_QPpolrz>
    16.080

> <r_qp_QPlogPC16>
     6.409

> <r_qp_QPlogPoct>
    11.762

> <r_qp_QPlogPw>
    10.290

> <r_qp_QPlogPo/w>
    -0.187

> <r_qp_QPlogS>
    -1.325

> <r_qp_CIQPlogS>
    -1.735

> <r_qp_QPlogHERG>
    -3.649

> <r_qp_QPPCaco>
   130.433

> <r_qp_QPlogBB>
    -1.327

> <r_qp_QPPMDCK>
    54.725

> <r_qp_QPlogKp>
    -4.479

> <r_qp_IP(eV)>
     9.157

> <r_qp_EA(eV)>
     0.545

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.673

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    63.713

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.193

> <i_qp_#NandO>
5

> <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>
0.289452

$$$$
BNG_UY_065_1
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    1.4740    0.4050    0.5510 C   0  0  0  0  0  0
    0.2340    1.0320    0.4270 C   0  0  0  0  0  0
    0.1470    2.1120    0.5220 H   0  0  0  0  0  0
   -0.9020    0.2730    0.1800 C   0  0  0  0  0  0
   -1.8610    0.7800    0.0890 H   0  0  0  0  0  0
   -0.8200   -1.1220    0.0650 C   0  0  0  0  0  0
   -2.0980   -1.8840   -0.1810 C   0  0  0  0  0  0
   -2.9640   -1.2140   -0.2280 H   0  0  0  0  0  0
   -2.2850   -2.5920    0.6300 H   0  0  0  0  0  0
   -2.0490   -2.4140   -1.1370 H   0  0  0  0  0  0
    0.4390   -1.7710    0.1930 C   0  0  0  0  0  0
    0.5020   -3.2950    0.1250 C   0  0  0  0  0  0
    0.3140   -3.9420    1.4700 C   0  0  0  0  0  0
    0.9580   -3.5380    2.2530 H   0  0  0  0  0  0
   -0.5300   -4.9360    1.8100 C   0  0  0  0  0  0
   -1.4800   -5.6330    0.8760 C   0  0  0  0  0  0
   -1.3930   -5.3080   -0.1620 H   0  0  0  0  0  0
   -2.5140   -5.4570    1.1930 H   0  0  0  0  0  0
   -1.2960   -6.7120    0.8910 H   0  0  0  0  0  0
   -0.5780   -5.4420    3.2280 C   0  0  0  0  0  0
   -0.3200   -6.5050    3.2610 H   0  0  0  0  0  0
   -1.5840   -5.3140    3.6420 H   0  0  0  0  0  0
    0.1200   -4.9120    3.8850 H   0  0  0  0  0  0
    1.4590   -3.6240   -0.2900 H   0  0  0  0  0  0
   -0.2210   -3.6480   -0.6140 H   0  0  0  0  0  0
    1.6060   -0.9860    0.4360 C   0  0  0  0  0  0
    2.9730   -1.5900    0.6780 C   0  0  2  0  0  0
    3.0590   -2.4770    0.0540 H   0  0  0  0  0  0
    3.0180   -1.9860    2.0450 O   0  0  0  0  0  0
    3.9490   -2.0260    2.3220 H   0  0  0  0  0  0
    4.1610   -0.6910    0.3680 C   0  0  0  0  0  0
    3.9950    0.7090    0.4670 C   0  0  0  0  0  0
    2.6600    1.2400    0.8160 C   0  0  0  0  0  0
    2.5020    2.3470    1.3190 O   0  0  0  0  0  0
    5.4470   -1.2250    0.0460 C   0  0  0  0  0  0
    5.6840   -2.7230   -0.0800 C   0  0  0  0  0  0
    5.9940   -3.3650    1.2450 C   0  0  0  0  0  0
    6.8260   -2.9080    1.7830 H   0  0  0  0  0  0
    5.3810   -4.4150    1.8270 C   0  0  0  0  0  0
    4.2340   -5.1960    1.2480 C   0  0  0  0  0  0
    3.9360   -4.8650    0.2520 H   0  0  0  0  0  0
    3.3570   -5.1130    1.8990 H   0  0  0  0  0  0
    4.5030   -6.2540    1.1680 H   0  0  0  0  0  0
    5.8330   -4.9090    3.1790 C   0  0  0  0  0  0
    6.1630   -5.9510    3.1110 H   0  0  0  0  0  0
    5.0100   -4.8500    3.8980 H   0  0  0  0  0  0
    6.6660   -4.3230    3.5810 H   0  0  0  0  0  0
    6.5240   -2.9140   -0.7580 H   0  0  0  0  0  0
    4.8450   -3.1890   -0.6010 H   0  0  0  0  0  0
    6.5130   -0.3240   -0.1430 C   0  0  0  0  0  0
    7.7990   -0.7150   -0.4050 O   0  0  0  0  0  0
    7.9300   -1.6370   -0.1360 H   0  0  0  0  0  0
    6.3280    1.0540   -0.0740 C   0  0  0  0  0  0
    7.1780    1.7060   -0.2530 H   0  0  0  0  0  0
    5.0720    1.5700    0.2250 C   0  0  0  0  0  0
    4.9100    2.9270    0.2480 O   0  0  0  0  0  0
    5.7630    3.3700    0.1080 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  1 33  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 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 26  2  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 15  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 31  1  0  0  0
 29 30  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 32 55  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 50  2  0  0  0
 36 37  1  0  0  0
 36 48  1  0  0  0
 36 49  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
277

> <s_m_entry_name>
CamMedNP_druglike.277

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   392.494

> <r_qp_dipole>
     6.539

> <r_qp_SASA>
   662.369

> <r_qp_FOSA>
   375.761

> <r_qp_FISA>
   134.427

> <r_qp_PISA>
   152.182

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1246.757

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0342950

> <r_qp_ACxDN^.5/SA>
   0.0089670

> <r_qp_glob>
   0.8457710

> <r_qp_QPpolrz>
    40.700

> <r_qp_QPlogPC16>
    12.267

> <r_qp_QPlogPoct>
    18.965

> <r_qp_QPlogPw>
     8.785

> <r_qp_QPlogPo/w>
     4.429

> <r_qp_QPlogS>
    -5.524

> <r_qp_CIQPlogS>
    -6.194

> <r_qp_QPlogHERG>
    -4.753

> <r_qp_QPPCaco>
   526.177

> <r_qp_QPlogBB>
    -1.111

> <r_qp_QPPMDCK>
   247.131

> <r_qp_QPlogKp>
    -2.789

> <r_qp_IP(eV)>
     9.236

> <r_qp_EA(eV)>
     0.583

> <i_qp_#metab>
12

> <r_qp_QPlogKhsa>
     0.836

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.254

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.001912

$$$$
JDW_UD_085
                    3D
 Structure written by MMmdl.
 76 79  0  0  1  0            999 V2000
    2.4630    1.2130    1.8940 C   0  0  2  0  0  0
    1.3430    2.2560    2.0130 C   0  0  0  0  0  0
    1.6250    3.2320    2.4040 H   0  0  0  0  0  0
    0.0610    2.0430    1.6720 C   0  0  0  0  0  0
   -0.6490    2.8610    1.7580 H   0  0  0  0  0  0
   -0.4380    0.7250    1.1410 C   0  0  1  0  0  0
    0.5490   -0.4520    1.3790 C   0  0  1  0  0  0
    1.9770   -0.0220    1.1180 C   0  0  0  0  0  0
    2.7850    0.8430    3.3650 C   0  0  0  0  0  0
   -0.5850    0.8470    0.0590 H   0  0  0  0  0  0
   -1.7450    0.4740    1.7410 N   0  0  0  0  0  0
    3.4960    1.5490    3.8100 H   0  0  0  0  0  0
    1.8920    0.8660    4.0020 H   0  0  0  0  0  0
    3.1890   -0.1660    3.4760 H   0  0  0  0  0  0
    2.7260   -0.6420    0.1840 C   0  0  0  0  0  0
    4.1230   -0.2540   -0.2230 C   0  0  0  0  0  0
    4.8000    0.7850    0.7100 C   0  0  1  0  0  0
    3.7260    1.8390    1.1580 C   0  0  1  0  0  0
    4.0710    0.1040   -1.2540 H   0  0  0  0  0  0
    4.7270   -1.1700   -0.2580 H   0  0  0  0  0  0
    5.3870   -0.0050    1.9140 C   0  0  0  0  0  0
    5.6390    0.6620    2.7450 H   0  0  0  0  0  0
    6.3040   -0.5360    1.6350 H   0  0  0  0  0  0
    4.7120   -0.7830    2.2770 H   0  0  0  0  0  0
    6.0250    1.5330    0.0670 C   0  0  2  0  0  0
    5.7380    2.7980   -0.8200 C   0  0  1  0  0  0
    4.2580    2.8710   -1.2080 C   0  0  0  0  0  0
    3.2830    2.7340   -0.0420 C   0  0  0  0  0  0
    4.2160    2.5140    1.8750 H   0  0  0  0  0  0
    6.1270    4.0580   -0.0120 C   0  0  0  0  0  0
    4.0280    2.0910   -1.9430 H   0  0  0  0  0  0
    4.0350    3.8090   -1.7280 H   0  0  0  0  0  0
    2.3360    2.3810   -0.4680 H   0  0  0  0  0  0
    3.0740    3.7400    0.3480 H   0  0  0  0  0  0
    7.2000    4.0730    0.2090 H   0  0  0  0  0  0
    5.6030    4.1030    0.9480 H   0  0  0  0  0  0
    5.8840    4.9820   -0.5440 H   0  0  0  0  0  0
    6.6460    2.6050   -2.0970 C   0  0  2  0  0  0
    7.7490    1.6580   -1.5970 C   0  0  0  0  0  0
    6.9770    0.6570   -0.7590 C   0  0  0  0  0  0
    7.2220    3.8610   -2.8170 C   0  0  2  0  0  0
    7.6500    0.0640   -0.1320 H   0  0  0  0  0  0
    6.4400   -0.0290   -1.4210 H   0  0  0  0  0  0
    6.6330    1.8910    0.9140 H   0  0  0  0  0  0
    6.1180    4.7190   -3.4470 C   0  0  0  0  0  0
    8.1490    3.4050   -3.8700 N   0  0  0  0  0  0
    7.7810    4.4610   -2.0890 H   0  0  0  0  0  0
    6.5300    5.5580   -4.0170 H   0  0  0  0  0  0
    5.4680    5.1630   -2.6900 H   0  0  0  0  0  0
    5.4920    4.1290   -4.1260 H   0  0  0  0  0  0
    9.0970    4.4250   -4.2930 C   0  0  0  0  0  0
    7.6240    3.0600   -4.6730 H   0  0  0  0  0  0
    9.7960    3.9890   -5.0140 H   0  0  0  0  0  0
    9.6890    4.7910   -3.4480 H   0  0  0  0  0  0
    8.6070    5.2720   -4.7810 H   0  0  0  0  0  0
   -1.9880    0.9310    2.6130 H   0  0  0  0  0  0
   -2.6690   -0.3460    1.1300 C   0  0  0  0  0  0
   -2.4780   -0.9650    0.0920 O   0  0  0  0  0  0
   -4.1590   -0.8860    3.0280 C   0  0  0  0  0  0
   -3.9860   -0.3530    1.8080 C   0  0  0  0  0  0
   -3.1500   -1.6130    3.8560 C   0  0  0  0  0  0
   -2.3100   -1.9850    3.2650 H   0  0  0  0  0  0
   -2.7740   -0.9640    4.6520 H   0  0  0  0  0  0
   -3.6210   -2.4860    4.3210 H   0  0  0  0  0  0
   -5.1520   -0.8380    3.4720 H   0  0  0  0  0  0
   -5.0970    0.2640    1.0130 C   0  0  0  0  0  0
    6.0670    2.0390   -2.8430 H   0  0  0  0  0  0
    8.4860    2.1930   -0.9860 H   0  0  0  0  0  0
    8.2780    1.1550   -2.4130 H   0  0  0  0  0  0
    2.3080   -1.4870   -0.3620 H   0  0  0  0  0  0
    0.2610   -1.2920    0.7360 H   0  0  0  0  0  0
    0.4650   -0.9350    2.7230 O   0  0  0  0  0  0
   -0.4800   -0.9130    2.9450 H   0  0  0  0  0  0
   -6.0450    0.2580    1.5610 H   0  0  0  0  0  0
   -5.2500   -0.2830    0.0770 H   0  0  0  0  0  0
   -4.8600    1.3060    0.7720 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  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 10  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 71  1  0  0  0
  7 72  1  0  0  0
  8 15  2  0  0  0
  9 12  1  0  0  0
  9 13  1  0  0  0
  9 14  1  0  0  0
 11 56  1  0  0  0
 11 57  1  0  0  0
 15 16  1  0  0  0
 15 70  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 17 25  1  0  0  0
 18 28  1  0  0  0
 18 29  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 40  1  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 26 38  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 27 32  1  0  0  0
 28 33  1  0  0  0
 28 34  1  0  0  0
 30 35  1  0  0  0
 30 36  1  0  0  0
 30 37  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 38 67  1  0  0  0
 39 40  1  0  0  0
 39 68  1  0  0  0
 39 69  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 45 48  1  0  0  0
 45 49  1  0  0  0
 45 50  1  0  0  0
 46 51  1  0  0  0
 46 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 51 55  1  0  0  0
 57 58  2  0  0  0
 57 60  1  0  0  0
 59 60  2  0  0  0
 59 61  1  0  0  0
 59 65  1  0  0  0
 60 66  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
 66 74  1  0  0  0
 66 75  1  0  0  0
 66 76  1  0  0  0
 72 73  1  0  0  0
M  END
> <s_m_entry_id>
278

> <s_m_entry_name>
CamMedNP_druglike.278

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   440.668

> <r_qp_dipole>
     4.413

> <r_qp_SASA>
   744.690

> <r_qp_FOSA>
   596.888

> <r_qp_FISA>
    60.437

> <r_qp_PISA>
    87.366

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1452.737

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0134050

> <r_qp_ACxDN^.5/SA>
   0.0132570

> <r_qp_glob>
   0.8330040

> <r_qp_QPpolrz>
    49.608

> <r_qp_QPlogPC16>
    13.351

> <r_qp_QPlogPoct>
    23.691

> <r_qp_QPlogPw>
    11.422

> <r_qp_QPlogPo/w>
     4.842

> <r_qp_QPlogS>
    -5.431

> <r_qp_CIQPlogS>
    -4.847

> <r_qp_QPlogHERG>
    -5.377

> <r_qp_QPPCaco>
   660.208

> <r_qp_QPlogBB>
     0.080

> <r_qp_QPPMDCK>
   349.402

> <r_qp_QPlogKp>
    -3.908

> <r_qp_IP(eV)>
     9.149

> <r_qp_EA(eV)>
    -0.273

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     1.119

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.395

> <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>
13

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000202

$$$$
AN_UY_224
                    3D
 Structure written by MMmdl.
 76 80  0  0  1  0            999 V2000
    0.9360    0.8920   -0.3340 C   0  0  2  0  0  0
    0.8610    0.6750   -1.4090 H   0  0  0  0  0  0
   -0.4730    1.3680    0.1090 C   0  0  1  0  0  0
   -0.7180    2.2410   -0.5120 H   0  0  0  0  0  0
   -1.5470    0.2790   -0.1560 C   0  0  1  0  0  0
   -1.5230    0.0160   -1.2250 H   0  0  0  0  0  0
   -1.1350   -1.0160    0.6030 C   0  0  1  0  0  0
   -1.9840   -2.1110    0.2580 O   0  0  0  0  0  0
   -1.7510   -2.8580    0.8350 H   0  0  0  0  0  0
   -1.2120   -0.8710    1.6850 H   0  0  0  0  0  0
    0.2840   -1.4760    0.2230 C   0  0  0  0  0  0
    0.2520   -1.8290   -0.8150 H   0  0  0  0  0  0
    0.5250   -2.3600    0.8240 H   0  0  0  0  0  0
    1.3760   -0.4070    0.3850 C   0  0  1  0  0  0
    1.4500   -0.1870    1.4590 H   0  0  0  0  0  0
    2.8130   -0.8880   -0.0570 C   0  0  0  0  0  0
    2.8370   -1.4260   -1.5080 C   0  0  0  0  0  0
    2.4580   -0.6960   -2.2280 H   0  0  0  0  0  0
    2.2360   -2.3350   -1.6120 H   0  0  0  0  0  0
    3.8540   -1.6920   -1.8180 H   0  0  0  0  0  0
    3.2820   -2.0460    0.8590 C   0  0  0  0  0  0
    4.2950   -2.3770    0.6070 H   0  0  0  0  0  0
    2.6380   -2.9260    0.7670 H   0  0  0  0  0  0
    3.2840   -1.7400    1.9110 H   0  0  0  0  0  0
    3.8110    0.3010    0.1000 C   0  0  1  0  0  0
    5.1140   -0.0270   -0.3800 O   0  0  0  0  0  0
    5.5130   -0.6560    0.2440 H   0  0  0  0  0  0
    3.9160    0.5510    1.1640 H   0  0  0  0  0  0
    3.3600    1.5580   -0.6400 C   0  0  0  0  0  0
    3.3630    1.3910   -1.7240 H   0  0  0  0  0  0
    4.0860    2.3630   -0.4710 H   0  0  0  0  0  0
    1.9840    2.0040   -0.1750 C   0  0  0  0  0  0
    1.6780    2.8890   -0.7460 H   0  0  0  0  0  0
    2.0630    2.3130    0.8730 H   0  0  0  0  0  0
   -0.5330    1.8170    1.5830 C   0  0  0  0  0  0
    0.0580    2.7330    1.6990 H   0  0  0  0  0  0
   -0.1060    1.0810    2.2700 H   0  0  0  0  0  0
   -1.9220    2.1290    2.0310 C   0  0  0  0  0  0
   -1.9840    2.8010    2.8850 H   0  0  0  0  0  0
   -3.0430    1.7720    1.3740 C   0  0  0  0  0  0
   -3.0090    0.8750    0.1220 C   0  0  2  0  0  0
   -4.0200   -0.2890    0.2160 C   0  0  0  0  0  0
   -3.8940   -0.9850   -0.6210 H   0  0  0  0  0  0
   -5.0550    0.0450    0.1340 H   0  0  0  0  0  0
   -3.9260   -0.8380    1.1590 H   0  0  0  0  0  0
   -3.4560    1.7470   -1.1010 C   0  0  0  0  0  0
   -4.2620    1.2470   -1.6540 H   0  0  0  0  0  0
   -2.6430    1.8360   -1.8340 H   0  0  0  0  0  0
   -3.9210    3.1680   -0.7650 C   0  0  0  0  0  0
   -4.3980    3.6040   -1.6530 H   0  0  0  0  0  0
   -3.0180    3.7750   -0.6070 H   0  0  0  0  0  0
   -4.8690    3.2990    0.4630 C   0  0  1  0  0  0
   -4.3310    2.5300    1.7140 C   0  0  1  0  0  0
   -4.0540    3.2880    2.4600 H   0  0  0  0  0  0
   -4.9210    4.8120    0.7390 C   0  0  0  0  0  0
   -5.8480    5.5700    0.5040 O   0  0  0  0  0  0
   -3.7690    5.3030    1.2460 O   0  0  0  0  0  0
   -3.9270    6.2650    1.3370 H   0  0  0  0  0  0
   -6.2900    2.8170    0.0990 C   0  0  0  0  0  0
   -6.2520    1.7890   -0.2740 H   0  0  0  0  0  0
   -6.6960    3.4090   -0.7330 H   0  0  0  0  0  0
   -7.2940    2.8670    1.2600 C   0  0  0  0  0  0
   -8.1610    2.2620    0.9600 H   0  0  0  0  0  0
   -7.6880    3.8870    1.3510 H   0  0  0  0  0  0
   -6.7460    2.3880    2.6270 C   0  0  0  0  0  0
   -7.7430    1.3850    3.2490 C   0  0  0  0  0  0
   -7.8720    0.5060    2.6080 H   0  0  0  0  0  0
   -8.7290    1.8420    3.3900 H   0  0  0  0  0  0
   -7.3940    1.0340    4.2270 H   0  0  0  0  0  0
   -6.6330    3.5770    3.6030 C   0  0  0  0  0  0
   -6.2340    3.2550    4.5720 H   0  0  0  0  0  0
   -7.6140    4.0300    3.7860 H   0  0  0  0  0  0
   -5.9790    4.3660    3.2240 H   0  0  0  0  0  0
   -5.3810    1.6860    2.4670 C   0  0  0  0  0  0
   -5.5510    0.7280    1.9760 H   0  0  0  0  0  0
   -4.9790    1.4250    3.4560 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 14  1  0  0  0
  1 32  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 35  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 41  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 25  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 52 53  1  0  0  0
 52 55  1  0  0  0
 52 59  1  0  0  0
 53 54  1  0  0  0
 53 74  1  0  0  0
 55 56  2  0  0  0
 55 57  1  0  0  0
 57 58  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
 62 63  1  0  0  0
 62 64  1  0  0  0
 62 65  1  0  0  0
 65 66  1  0  0  0
 65 70  1  0  0  0
 65 74  1  0  0  0
 66 67  1  0  0  0
 66 68  1  0  0  0
 66 69  1  0  0  0
 70 71  1  0  0  0
 70 72  1  0  0  0
 70 73  1  0  0  0
 74 75  1  0  0  0
 74 76  1  0  0  0
M  END
> <s_m_entry_id>
279

> <s_m_entry_name>
CamMedNP_druglike.279

> <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>
   444.653

> <r_qp_dipole>
     4.440

> <r_qp_SASA>
   666.045

> <r_qp_FOSA>
   516.810

> <r_qp_FISA>
   129.644

> <r_qp_PISA>
    19.590

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1346.879

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0146390

> <r_qp_ACxDN^.5/SA>
   0.0140430

> <r_qp_glob>
   0.8855510

> <r_qp_QPpolrz>
    46.009

> <r_qp_QPlogPC16>
    12.418

> <r_qp_QPlogPoct>
    22.749

> <r_qp_QPlogPw>
    11.388

> <r_qp_QPlogPo/w>
     4.817

> <r_qp_QPlogS>
    -5.722

> <r_qp_CIQPlogS>
    -5.932

> <r_qp_QPlogHERG>
    -1.670

> <r_qp_QPPCaco>
   147.939

> <r_qp_QPlogBB>
    -0.719

> <r_qp_QPPMDCK>
    79.753

> <r_qp_QPlogKp>
    -3.552

> <r_qp_IP(eV)>
     9.532

> <r_qp_EA(eV)>
    -0.849

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.850

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.990

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.521

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
20

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000237

$$$$
OTH_UY_030_1
                    3D
 Structure written by MMmdl.
 76 80  0  0  1  0            999 V2000
    1.5230    0.6200    0.0500 C   0  0  1  0  0  0
    1.9400    1.0620   -1.3760 C   0  0  0  0  0  0
    2.8710    0.6060   -1.7060 H   0  0  0  0  0  0
    2.1170    2.1420   -1.4210 H   0  0  0  0  0  0
    1.1820    0.8300   -2.1300 H   0  0  0  0  0  0
    0.0970    1.2380    0.4020 C   0  0  2  0  0  0
   -0.1030    0.9380    1.4350 H   0  0  0  0  0  0
   -1.0590    0.6150   -0.3800 C   0  0  0  0  0  0
   -0.9200   -0.6150   -0.9140 C   0  0  0  0  0  0
   -1.7210   -1.0610   -1.4960 H   0  0  0  0  0  0
    0.3100   -1.4680   -0.8150 C   0  0  0  0  0  0
    0.7260   -1.5500   -1.8240 H   0  0  0  0  0  0
   -0.0110   -2.4730   -0.5180 H   0  0  0  0  0  0
    1.3660   -0.9450    0.1830 C   0  0  1  0  0  0
    0.9160   -1.0950    1.1790 H   0  0  0  0  0  0
    2.6900   -1.8090    0.2320 C   0  0  0  0  0  0
    3.7040   -1.1520    1.2160 C   0  0  2  0  0  0
    3.9130    0.3390    0.9560 C   0  0  0  0  0  0
    3.3520   -2.0580   -1.1430 C   0  0  0  0  0  0
    3.8000   -1.1610   -1.5700 H   0  0  0  0  0  0
    2.6510   -2.4720   -1.8720 H   0  0  0  0  0  0
    4.1660   -2.7900   -1.0590 H   0  0  0  0  0  0
    2.3400   -3.2200    0.7850 C   0  0  0  0  0  0
    3.2340   -3.8400    0.9130 H   0  0  0  0  0  0
    1.6740   -3.7670    0.1100 H   0  0  0  0  0  0
    1.8460   -3.1520    1.7610 H   0  0  0  0  0  0
    4.9880   -1.7750    1.1430 O   0  0  0  0  0  0
    4.9150   -2.6520    1.5570 H   0  0  0  0  0  0
    3.3510   -1.2790    2.2470 H   0  0  0  0  0  0
    4.4020    0.5010   -0.0100 H   0  0  0  0  0  0
    4.6200    0.7180    1.7060 H   0  0  0  0  0  0
    2.8300    2.1780    0.8900 H   0  0  0  0  0  0
    2.6050    1.1180    1.0560 C   0  0  2  0  0  0
    2.1490    0.9870    2.4050 O   0  0  0  0  0  0
    1.6110    1.7680    2.6180 H   0  0  0  0  0  0
    0.0670    2.7850    0.3750 C   0  0  0  0  0  0
    0.4130    3.1530   -0.5970 H   0  0  0  0  0  0
    0.7830    3.1880    1.1000 H   0  0  0  0  0  0
   -1.2990    3.4380    0.6580 C   0  0  0  0  0  0
   -1.4680    4.1800   -0.1360 H   0  0  0  0  0  0
   -1.2410    4.0570    1.5600 H   0  0  0  0  0  0
   -2.5070    2.4600    0.7190 C   0  0  2  0  0  0
   -2.3520    1.4520   -0.5230 C   0  0  1  0  0  0
   -2.1960    2.1870   -1.8950 C   0  0  0  0  0  0
   -2.2070    1.4680   -2.7250 H   0  0  0  0  0  0
   -1.2560    2.7370   -1.9880 H   0  0  0  0  0  0
   -3.0000    2.9010   -2.0920 H   0  0  0  0  0  0
   -3.8040    3.2900    0.5350 C   0  0  0  0  0  0
   -3.7530    3.9050   -0.3720 H   0  0  0  0  0  0
   -3.8950    4.0230    1.3500 H   0  0  0  0  0  0
   -5.0500    2.3840    0.4790 C   0  0  1  0  0  0
   -4.9210    1.4050   -0.7040 C   0  0  0  0  0  0
   -4.9750    1.9540   -1.6520 H   0  0  0  0  0  0
   -5.7740    0.7130   -0.7280 H   0  0  0  0  0  0
   -3.6330    0.5790   -0.6470 C   0  0  0  0  0  0
   -3.6840   -0.1370    0.1820 H   0  0  0  0  0  0
   -3.6080   -0.0300   -1.5590 H   0  0  0  0  0  0
   -5.2200    1.5840    1.7840 C   0  0  0  0  0  0
   -5.3600    0.5160    1.5710 H   0  0  0  0  0  0
   -6.1470    1.8810    2.2950 H   0  0  0  0  0  0
   -4.0720    1.7580    2.7800 C   0  0  1  0  0  0
   -4.2520    0.7280    3.9090 C   0  0  0  0  0  0
   -3.6100    0.9440    4.7670 H   0  0  0  0  0  0
   -5.2830    0.7330    4.2800 H   0  0  0  0  0  0
   -4.0270   -0.2850    3.5580 H   0  0  0  0  0  0
   -4.2060    2.7480    3.2400 H   0  0  0  0  0  0
   -2.6360    1.7080    2.1460 C   0  0  2  0  0  0
   -2.3850    0.6520    1.9920 H   0  0  0  0  0  0
   -1.6740    2.2330    3.2430 C   0  0  0  0  0  0
   -0.6330    2.2820    2.9300 H   0  0  0  0  0  0
   -1.6760    1.5760    4.1180 H   0  0  0  0  0  0
   -1.9660    3.2340    3.5810 H   0  0  0  0  0  0
   -6.2800    3.2620    0.2660 C   0  0  0  0  0  0
   -6.3220    4.4810    0.3000 O   0  0  0  0  0  0
   -7.4040    2.5500    0.0430 O   0  0  0  0  0  0
   -8.1100    3.2220   -0.0630 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  1 33  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 36  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 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  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 17 27  1  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 18 33  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
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 48  1  0  0  0
 42 67  1  0  0  0
 43 44  1  0  0  0
 43 55  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 51 58  1  0  0  0
 51 73  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 61 62  1  0  0  0
 61 66  1  0  0  0
 61 67  1  0  0  0
 62 63  1  0  0  0
 62 64  1  0  0  0
 62 65  1  0  0  0
 67 68  1  0  0  0
 67 69  1  0  0  0
 69 70  1  0  0  0
 69 71  1  0  0  0
 69 72  1  0  0  0
 73 74  2  0  0  0
 73 75  1  0  0  0
 75 76  1  0  0  0
M  END
> <s_m_entry_id>
280

> <s_m_entry_name>
CamMedNP_druglike.280

> <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>
   444.653

> <r_qp_dipole>
     2.193

> <r_qp_SASA>
   645.627

> <r_qp_FOSA>
   488.316

> <r_qp_FISA>
   143.193

> <r_qp_PISA>
    14.118

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1316.948

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0036510

> <r_qp_ACxDN^.5/SA>
   0.0144870

> <r_qp_glob>
   0.8999730

> <r_qp_QPpolrz>
    44.759

> <r_qp_QPlogPC16>
    12.246

> <r_qp_QPlogPoct>
    22.256

> <r_qp_QPlogPw>
    11.394

> <r_qp_QPlogPo/w>
     4.541

> <r_qp_QPlogS>
    -5.379

> <r_qp_CIQPlogS>
    -5.937

> <r_qp_QPlogHERG>
    -1.410

> <r_qp_QPPCaco>
   110.052

> <r_qp_QPlogBB>
    -0.796

> <r_qp_QPPMDCK>
    57.925

> <r_qp_QPlogKp>
    -3.821

> <r_qp_IP(eV)>
     9.417

> <r_qp_EA(eV)>
    -0.921

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.782

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.076

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.820

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
19

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000281

$$$$
SO_UY_011
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.4460    0.8540    0.1040 C   0  0  0  0  0  0
    0.1830    1.4010    0.3940 C   0  0  0  0  0  0
    0.0460    2.4760    0.4660 H   0  0  0  0  0  0
   -0.9010    0.5320    0.5910 C   0  0  0  0  0  0
   -1.8760    0.9560    0.8150 H   0  0  0  0  0  0
   -0.7220   -0.8490    0.4980 C   0  0  0  0  0  0
   -1.7720   -1.7060    0.6880 O   0  0  0  0  0  0
   -2.5710   -1.1880    0.8790 H   0  0  0  0  0  0
    0.5190   -1.4190    0.2110 C   0  0  0  0  0  0
    0.6580   -2.4900    0.1390 H   0  0  0  0  0  0
    1.5710   -0.5260    0.0220 C   0  0  0  0  0  0
    2.8580   -0.8660   -0.2650 O   0  0  0  0  0  0
    3.5780    0.2940   -0.3720 C   0  0  0  0  0  0
    5.0000    0.1480   -0.6770 C   0  0  0  0  0  0
    2.7420    1.3740   -0.1520 C   0  0  0  0  0  0
    3.0240    2.4170   -0.1710 H   0  0  0  0  0  0
    5.5720   -1.1100   -0.9080 C   0  0  0  0  0  0
    4.9620   -2.0100   -0.8640 H   0  0  0  0  0  0
    6.9350   -1.2430   -1.1960 C   0  0  0  0  0  0
    7.3670   -2.5280   -1.3880 O   0  0  0  0  0  0
    8.3250   -2.5440   -1.5290 H   0  0  0  0  0  0
    7.7770   -0.1250   -1.2710 C   0  0  0  0  0  0
    9.2580   -0.2320   -1.5560 C   0  0  0  0  0  0
   10.0580   -0.5460   -0.3190 C   0  0  0  0  0  0
    9.8610   -1.5300    0.1060 H   0  0  0  0  0  0
   10.9680    0.2290    0.3040 C   0  0  0  0  0  0
   11.6720   -0.2640    1.5420 C   0  0  0  0  0  0
   12.7540   -0.2890    1.3770 H   0  0  0  0  0  0
   11.3570   -1.2740    1.8270 H   0  0  0  0  0  0
   11.4640    0.4000    2.3870 H   0  0  0  0  0  0
   11.3680    1.6160   -0.1180 C   0  0  0  0  0  0
   10.8500    1.9730   -1.0090 H   0  0  0  0  0  0
   12.4420    1.6460   -0.3310 H   0  0  0  0  0  0
   11.1580    2.3280    0.6880 H   0  0  0  0  0  0
    9.6110    0.6710   -2.0650 H   0  0  0  0  0  0
    9.4340   -1.0210   -2.2980 H   0  0  0  0  0  0
    7.1960    1.1310   -1.0330 C   0  0  0  0  0  0
    7.9900    2.2460   -1.0880 O   0  0  0  0  0  0
    7.4620    3.0310   -0.8660 H   0  0  0  0  0  0
    5.8340    1.2720   -0.7430 C   0  0  0  0  0  0
    5.4240    2.2620   -0.5670 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  1  0  0  0
 13 15  2  0  0  0
 14 17  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
 24 25  1  0  0  0
 24 26  2  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
 37 38  1  0  0  0
 37 40  2  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
281

> <s_m_entry_name>
CamMedNP_druglike.281

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   310.349

> <r_qp_dipole>
     4.278

> <r_qp_SASA>
   596.606

> <r_qp_FOSA>
   192.806

> <r_qp_FISA>
   126.030

> <r_qp_PISA>
   277.770

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1018.824

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0179620

> <r_qp_ACxDN^.5/SA>
   0.0079840

> <r_qp_glob>
   0.8207490

> <r_qp_QPpolrz>
    34.062

> <r_qp_QPlogPC16>
    11.148

> <r_qp_QPlogPoct>
    17.151

> <r_qp_QPlogPw>
     9.901

> <r_qp_QPlogPo/w>
     3.510

> <r_qp_QPlogS>
    -4.862

> <r_qp_CIQPlogS>
    -5.045

> <r_qp_QPlogHERG>
    -5.757

> <r_qp_QPPCaco>
   632.061

> <r_qp_QPlogBB>
    -0.985

> <r_qp_QPPMDCK>
   301.296

> <r_qp_QPlogKp>
    -2.384

> <r_qp_IP(eV)>
     8.418

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.419

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.913

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.017617

$$$$
BNG_UY_016
                    3D
 Structure written by MMmdl.
 44 45  0  0  1  0            999 V2000
    1.0730   -0.0680    0.9240 C   0  0  0  0  0  0
    1.6480    0.1230    1.8260 H   0  0  0  0  0  0
    0.2270    0.9480    0.4640 C   0  0  0  0  0  0
    0.1870    1.8890    1.0060 H   0  0  0  0  0  0
   -0.5530    0.7400   -0.6720 C   0  0  0  0  0  0
   -1.3870    1.7090   -1.1480 O   0  0  0  0  0  0
   -1.3180    2.4950   -0.5820 H   0  0  0  0  0  0
   -0.5100   -0.4700   -1.3520 C   0  0  0  0  0  0
   -1.1280   -0.6290   -2.2300 H   0  0  0  0  0  0
    0.3290   -1.4800   -0.8900 C   0  0  0  0  0  0
    0.3140   -2.6630   -1.5880 O   0  0  0  0  0  0
    0.8780   -3.3020   -1.0840 H   0  0  0  0  0  0
    1.1430   -1.2880    0.2420 C   0  0  0  0  0  0
    2.0210   -2.4080    0.6680 C   0  0  0  0  0  0
    3.1230   -2.1690    1.6270 C   0  0  0  0  0  0
    3.4130   -1.1540    1.8640 H   0  0  0  0  0  0
    3.7790   -3.2200    2.1330 C   0  0  0  0  0  0
    4.9240   -3.1040    3.0420 C   0  0  0  0  0  0
    3.5040   -4.2350    1.8500 H   0  0  0  0  0  0
    1.8200   -3.5110    0.1600 O   0  0  0  0  0  0
    4.9660   -2.1740    4.0870 C   0  0  0  0  0  0
    4.1340   -1.4950    4.2610 H   0  0  0  0  0  0
    6.0770   -2.1060    4.9320 C   0  0  0  0  0  0
    6.0860   -1.3690    5.7300 H   0  0  0  0  0  0
    7.1500   -2.9760    4.7410 C   0  0  0  0  0  0
    8.2460   -2.9000    5.5550 O   0  0  0  0  0  0
    8.1070   -2.1850    6.1970 H   0  0  0  0  0  0
    7.1260   -3.9350    3.7220 C   0  0  0  0  0  0
    8.2800   -4.8780    3.4760 C   0  0  0  0  0  0
    9.1680   -4.4000    2.3600 C   0  0  0  0  0  0
    9.7730   -3.5330    2.6290 H   0  0  0  0  0  0
    9.3070   -4.9150    1.1220 C   0  0  0  0  0  0
   10.2740   -4.3000    0.1440 C   0  0  0  0  0  0
   10.8100   -3.4440    0.5680 H   0  0  0  0  0  0
    9.7420   -3.9500   -0.7470 H   0  0  0  0  0  0
   11.0220   -5.0390   -0.1650 H   0  0  0  0  0  0
    8.5530   -6.0980    0.5810 C   0  0  0  0  0  0
    7.8120   -6.4990    1.2750 H   0  0  0  0  0  0
    9.2490   -6.9060    0.3360 H   0  0  0  0  0  0
    8.0180   -5.8150   -0.3320 H   0  0  0  0  0  0
    7.8830   -5.8830    3.2920 H   0  0  0  0  0  0
    8.8890   -4.9890    4.3810 H   0  0  0  0  0  0
    6.0000   -3.9880    2.8800 C   0  0  0  0  0  0
    5.9780   -4.7210    2.0750 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  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 13  2  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 20  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
 18 21  2  0  0  0
 18 43  1  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
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 43  2  0  0  0
 29 30  1  0  0  0
 29 41  1  0  0  0
 29 42  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
282

> <s_m_entry_name>
CamMedNP_druglike.282

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   324.376

> <r_qp_dipole>
     7.113

> <r_qp_SASA>
   644.967

> <r_qp_FOSA>
   220.377

> <r_qp_FISA>
   174.691

> <r_qp_PISA>
   249.900

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.007

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0457040

> <r_qp_ACxDN^.5/SA>
   0.0071260

> <r_qp_glob>
   0.8024060

> <r_qp_QPpolrz>
    34.756

> <r_qp_QPlogPC16>
    11.928

> <r_qp_QPlogPoct>
    16.603

> <r_qp_QPlogPw>
     8.305

> <r_qp_QPlogPo/w>
     3.734

> <r_qp_QPlogS>
    -5.182

> <r_qp_CIQPlogS>
    -5.109

> <r_qp_QPlogHERG>
    -5.921

> <r_qp_QPPCaco>
   218.428

> <r_qp_QPlogBB>
    -1.788

> <r_qp_QPPMDCK>
    95.548

> <r_qp_QPlogKp>
    -2.995

> <r_qp_IP(eV)>
     9.156

> <r_qp_EA(eV)>
     0.901

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.520

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.680

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.356

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.002162

$$$$
JFA_UY_034C
                    3D
 Structure written by MMmdl.
 44 45  0  0  1  0            999 V2000
    2.5610    1.3490    0.0360 C   0  0  0  0  0  0
    3.2500    1.5880    1.3100 C   0  0  0  0  0  0
    3.0680    2.5650    1.7500 H   0  0  0  0  0  0
    2.4120    2.4190   -0.8600 C   0  0  0  0  0  0
    2.8300    3.3960   -0.6250 H   0  0  0  0  0  0
    1.7360    2.2490   -2.0730 C   0  0  0  0  0  0
    1.6420    3.0940   -2.7490 H   0  0  0  0  0  0
    1.1960    1.0060   -2.3860 C   0  0  0  0  0  0
    0.5250    0.7940   -3.5560 O   0  0  0  0  0  0
    0.5240    1.6210   -4.0670 H   0  0  0  0  0  0
    1.3210   -0.0620   -1.5050 C   0  0  0  0  0  0
    0.8880   -1.0260   -1.7560 H   0  0  0  0  0  0
    1.9970    0.1090   -0.2940 C   0  0  0  0  0  0
    2.0650   -0.7340    0.3890 H   0  0  0  0  0  0
    4.0640    0.7040    1.8940 C   0  0  0  0  0  0
    4.2440   -0.2770    1.4670 H   0  0  0  0  0  0
    4.7670    0.9300    3.1780 C   0  0  0  0  0  0
    4.9330    2.2910    3.7160 C   0  0  0  0  0  0
    5.1850   -0.0230    3.8270 O   0  0  0  0  0  0
    5.5920    3.2990    3.0000 C   0  0  0  0  0  0
    6.1080    2.9790    1.7720 O   0  0  0  0  0  0
    6.3070    3.7900    1.2770 H   0  0  0  0  0  0
    5.7270    4.5920    3.5420 C   0  0  0  0  0  0
    6.4430    5.7030    2.8000 C   0  0  0  0  0  0
    5.6060    6.2660    1.6810 C   0  0  0  0  0  0
    4.6300    6.6260    2.0070 H   0  0  0  0  0  0
    5.9200    6.3810    0.3750 C   0  0  0  0  0  0
    7.2250    5.9790   -0.2540 C   0  0  0  0  0  0
    7.9590    5.6050    0.4620 H   0  0  0  0  0  0
    7.6780    6.8370   -0.7620 H   0  0  0  0  0  0
    7.0560    5.1910   -0.9950 H   0  0  0  0  0  0
    4.9270    6.9700   -0.5950 C   0  0  0  0  0  0
    5.3420    7.8670   -1.0660 H   0  0  0  0  0  0
    3.9870    7.2540   -0.1110 H   0  0  0  0  0  0
    4.6890    6.2430   -1.3790 H   0  0  0  0  0  0
    7.4090    5.3180    2.4590 H   0  0  0  0  0  0
    6.6990    6.5260    3.4780 H   0  0  0  0  0  0
    5.1720    4.8300    4.8120 C   0  0  0  0  0  0
    5.2660    6.0850    5.3500 O   0  0  0  0  0  0
    4.8390    6.0930    6.2230 H   0  0  0  0  0  0
    4.5330    3.8210    5.5360 C   0  0  0  0  0  0
    4.1190    4.0090    6.5230 H   0  0  0  0  0  0
    4.4230    2.5440    4.9920 C   0  0  0  0  0  0
    3.9330    1.7550    5.5570 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
  2 15  2  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 11  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  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
 18 20  2  0  0  0
 18 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 38  2  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
283

> <s_m_entry_name>
CamMedNP_druglike.283

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   324.376

> <r_qp_dipole>
     6.751

> <r_qp_SASA>
   595.674

> <r_qp_FOSA>
   200.158

> <r_qp_FISA>
   159.722

> <r_qp_PISA>
   235.794

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1080.502

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0421780

> <r_qp_ACxDN^.5/SA>
   0.0077160

> <r_qp_glob>
   0.8548830

> <r_qp_QPpolrz>
    33.561

> <r_qp_QPlogPC16>
    11.524

> <r_qp_QPlogPoct>
    16.227

> <r_qp_QPlogPw>
     7.988

> <r_qp_QPlogPo/w>
     3.675

> <r_qp_QPlogS>
    -4.306

> <r_qp_CIQPlogS>
    -5.109

> <r_qp_QPlogHERG>
    -5.005

> <r_qp_QPPCaco>
   302.872

> <r_qp_QPlogBB>
    -1.436

> <r_qp_QPPMDCK>
   136.036

> <r_qp_QPlogKp>
    -2.768

> <r_qp_IP(eV)>
     9.039

> <r_qp_EA(eV)>
     0.451

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.468

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.872

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.484

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.027302

$$$$
JFA_UY_029
                    3D
 Structure written by MMmdl.
 41 42  0  0  1  0            999 V2000
    1.2060    0.7790   -0.1420 C   0  0  0  0  0  0
    2.0860    0.7460    1.0310 C   0  0  0  0  0  0
    1.9630    1.5680    1.7320 H   0  0  0  0  0  0
   -0.1130    1.2310    0.0170 C   0  0  0  0  0  0
   -0.4800    1.5190    1.0000 H   0  0  0  0  0  0
   -0.9780    1.3090   -1.0770 C   0  0  0  0  0  0
   -1.9960    1.6550   -0.9250 H   0  0  0  0  0  0
   -0.5180    0.9450   -2.3380 C   0  0  0  0  0  0
   -1.3270    1.0060   -3.4350 O   0  0  0  0  0  0
   -2.1990    1.3300   -3.1580 H   0  0  0  0  0  0
    0.7900    0.5100   -2.5200 C   0  0  0  0  0  0
    1.1390    0.2380   -3.5120 H   0  0  0  0  0  0
    1.6530    0.4320   -1.4240 C   0  0  0  0  0  0
    2.6790    0.1100   -1.5880 H   0  0  0  0  0  0
    2.9780   -0.2260    1.2760 C   0  0  0  0  0  0
    3.0670   -1.0540    0.5750 H   0  0  0  0  0  0
    3.8500   -0.2760    2.4380 C   0  0  0  0  0  0
    3.6840    0.7740    3.3120 O   0  0  0  0  0  0
    3.8880    0.4760    4.2120 H   0  0  0  0  0  0
    4.7150   -1.2840    2.6130 C   0  0  0  0  0  0
    4.7320   -2.1140    1.9110 H   0  0  0  0  0  0
    5.7320   -1.4290    3.6780 C   0  0  0  0  0  0
    6.3780   -0.1950    4.2720 C   0  0  0  0  0  0
    7.8220   -0.4740    4.6880 C   0  0  0  0  0  0
    8.4760    0.7680    5.2400 C   0  0  0  0  0  0
    8.4000   -0.8480    3.8330 H   0  0  0  0  0  0
    7.8600   -1.2710    5.4420 H   0  0  0  0  0  0
    5.7890    0.1170    5.1410 H   0  0  0  0  0  0
    6.3650    0.6160    3.5340 H   0  0  0  0  0  0
    6.0460   -2.5620    4.0320 O   0  0  0  0  0  0
    9.1460    1.6570    4.3870 C   0  0  0  0  0  0
    9.2220    1.4480    3.3230 H   0  0  0  0  0  0
    9.7190    2.8240    4.8950 C   0  0  0  0  0  0
   10.2370    3.5120    4.2330 H   0  0  0  0  0  0
    9.6190    3.1060    6.2520 C   0  0  0  0  0  0
   10.1840    4.2620    6.7060 O   0  0  0  0  0  0
    9.9990    4.3370    7.6570 H   0  0  0  0  0  0
    8.9570    2.2370    7.1150 C   0  0  0  0  0  0
    8.8750    2.4490    8.1770 H   0  0  0  0  0  0
    8.3850    1.0690    6.6070 C   0  0  0  0  0  0
    7.8640    0.3950    7.2830 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
  2 15  2  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 11  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 17  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 30  2  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 25 31  2  0  0  0
 25 40  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
284

> <s_m_entry_name>
CamMedNP_druglike.284

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   310.349

> <r_qp_dipole>
     4.920

> <r_qp_SASA>
   631.521

> <r_qp_FOSA>
    95.805

> <r_qp_FISA>
   181.688

> <r_qp_PISA>
   354.027

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1064.989

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0227260

> <r_qp_ACxDN^.5/SA>
   0.0072780

> <r_qp_glob>
   0.7986210

> <r_qp_QPpolrz>
    32.785

> <r_qp_QPlogPC16>
    12.294

> <r_qp_QPlogPoct>
    15.711

> <r_qp_QPlogPw>
     8.587

> <r_qp_QPlogPo/w>
     3.540

> <r_qp_QPlogS>
    -4.616

> <r_qp_CIQPlogS>
    -4.827

> <r_qp_QPlogHERG>
    -6.479

> <r_qp_QPPCaco>
   187.478

> <r_qp_QPlogBB>
    -1.999

> <r_qp_QPPMDCK>
    81.002

> <r_qp_QPlogKp>
    -2.565

> <r_qp_IP(eV)>
     8.941

> <r_qp_EA(eV)>
     0.804

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.319

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.357

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.059

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.020453

$$$$
AN_UY_119_1
                    3D
 Structure written by MMmdl.
 58 59  0  0  1  0            999 V2000
    0.8280    0.5490    0.5590 C   0  0  2  0  0  0
    0.7060    0.3570    2.0950 C   0  0  0  0  0  0
    1.6260   -0.0470    2.5240 H   0  0  0  0  0  0
   -0.1080   -0.3140    2.3770 H   0  0  0  0  0  0
    0.5350    1.3070    2.6120 H   0  0  0  0  0  0
   -0.5040    1.1670   -0.0800 C   0  0  2  0  0  0
   -0.1870    1.7290   -0.9720 H   0  0  0  0  0  0
   -1.2100    2.1830    0.8550 C   0  0  0  0  0  0
   -0.4600    2.8800    1.2480 H   0  0  0  0  0  0
   -1.6460    1.6490    1.7070 H   0  0  0  0  0  0
   -2.3100    3.0090    0.1690 C   0  0  0  0  0  0
   -2.8080    4.2010    1.0210 C   0  0  1  0  0  0
   -3.7400    5.0870    0.1650 C   0  0  1  0  0  0
   -4.9500    4.3830   -0.1260 O   0  0  0  0  0  0
   -5.6590    5.0540   -0.1820 H   0  0  0  0  0  0
   -3.2690    5.3100   -0.8000 H   0  0  0  0  0  0
   -1.9380    4.8050    1.3100 H   0  0  0  0  0  0
   -3.4990    3.7150    2.3040 C   0  0  0  0  0  0
   -3.8800    4.8260    3.1050 O   0  0  0  0  0  0
   -4.3530    4.4700    3.8780 H   0  0  0  0  0  0
   -2.8220    3.1040    2.9080 H   0  0  0  0  0  0
   -4.3910    3.1200    2.0810 H   0  0  0  0  0  0
   -3.1600    2.3630   -0.0760 H   0  0  0  0  0  0
   -1.9140    3.3970   -0.7780 H   0  0  0  0  0  0
   -1.4590    0.1010   -0.6110 C   0  0  0  0  0  0
   -2.1930    0.2770   -1.7230 C   0  0  0  0  0  0
   -2.8350   -0.5080   -2.1100 H   0  0  0  0  0  0
   -2.1710    1.2100   -2.2760 H   0  0  0  0  0  0
   -1.4440   -1.2130    0.1050 C   0  0  0  0  0  0
   -2.1590   -1.9240   -0.3280 H   0  0  0  0  0  0
   -1.7800   -1.0580    1.1360 H   0  0  0  0  0  0
   -0.0460   -1.8400    0.0860 C   0  0  0  0  0  0
   -0.0070   -2.6000   -0.7050 H   0  0  0  0  0  0
    0.0710   -2.3800    1.0310 H   0  0  0  0  0  0
    1.1140   -0.8310   -0.1400 C   0  0  2  0  0  0
    1.0800   -0.5930   -1.2170 H   0  0  0  0  0  0
    2.5460   -1.4540    0.0910 C   0  0  0  0  0  0
    2.9630   -2.1950   -1.2080 C   0  0  0  0  0  0
    2.2520   -2.9900   -1.4600 H   0  0  0  0  0  0
    3.9500   -2.6620   -1.1010 H   0  0  0  0  0  0
    3.0160   -1.5120   -2.0620 H   0  0  0  0  0  0
    2.6190   -2.5010    1.2240 C   0  0  0  0  0  0
    2.2410   -2.1110    2.1720 H   0  0  0  0  0  0
    3.6560   -2.8180    1.3940 H   0  0  0  0  0  0
    2.0530   -3.4060    0.9810 H   0  0  0  0  0  0
    3.6000   -0.3590    0.3850 C   0  0  0  0  0  0
    4.5950   -0.6860    0.0560 H   0  0  0  0  0  0
    3.6880   -0.1890    1.4660 H   0  0  0  0  0  0
    3.2600    0.9610   -0.2840 C   0  0  0  0  0  0
    4.0900    1.6670   -0.1540 H   0  0  0  0  0  0
    3.1370    0.8230   -1.3640 H   0  0  0  0  0  0
    1.9940    1.5680    0.3130 C   0  0  0  0  0  0
    1.6840    2.3880   -0.3460 H   0  0  0  0  0  0
    2.2620    2.0620    1.2560 H   0  0  0  0  0  0
   -4.0540    6.4370    0.7940 C   0  0  0  0  0  0
   -5.1810    6.8950    0.9220 O   0  0  0  0  0  0
   -2.9600    7.1540    1.1180 O   0  0  0  0  0  0
   -3.3060    7.9760    1.5240 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  1 52  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 25  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 24  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 16  1  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 55 56  2  0  0  0
 55 57  1  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
285

> <s_m_entry_name>
CamMedNP_druglike.285

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.486

> <r_qp_dipole>
     2.639

> <r_qp_SASA>
   607.793

> <r_qp_FOSA>
   420.367

> <r_qp_FISA>
   165.307

> <r_qp_PISA>
    22.119

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1133.285

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0061430

> <r_qp_ACxDN^.5/SA>
   0.0153890

> <r_qp_glob>
   0.8649050

> <r_qp_QPpolrz>
    34.275

> <r_qp_QPlogPC16>
    10.793

> <r_qp_QPlogPoct>
    18.366

> <r_qp_QPlogPw>
    10.405

> <r_qp_QPlogPo/w>
     3.239

> <r_qp_QPlogS>
    -3.938

> <r_qp_CIQPlogS>
    -3.833

> <r_qp_QPlogHERG>
    -2.016

> <r_qp_QPPCaco>
    67.904

> <r_qp_QPlogBB>
    -1.392

> <r_qp_QPPMDCK>
    34.372

> <r_qp_QPlogKp>
    -3.720

> <r_qp_IP(eV)>
     9.779

> <r_qp_EA(eV)>
    -0.842

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.076

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.700

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.214

> <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>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.007429

$$$$
SO_UY_010
                    3D
 Structure written by MMmdl.
 28 30  0  0  1  0            999 V2000
    1.2300    0.7500   -0.1500 C   0  0  0  0  0  0
    0.0000    1.4200    0.0000 C   0  0  0  0  0  0
    0.0000    2.5000    0.0000 H   0  0  0  0  0  0
   -1.2300    0.7100    0.0000 C   0  0  0  0  0  0
   -2.1650    1.2500    0.0000 H   0  0  0  0  0  0
   -1.2300   -0.7100    0.0000 C   0  0  0  0  0  0
   -2.4210   -1.3980    0.0000 O   0  0  0  0  0  0
   -3.2180   -0.8400    0.0000 H   0  0  0  0  0  0
    0.0000   -1.4200    0.0000 C   0  0  0  0  0  0
    0.0000   -2.5000    0.0000 H   0  0  0  0  0  0
    1.2300   -0.7500    0.1500 C   0  0  0  0  0  0
    2.6560   -1.2140   -0.1500 O   0  0  0  0  0  0
    3.5380    0.0000   -0.1500 C   0  0  0  0  0  0
    4.9680    0.0190   -0.3910 C   0  0  0  0  0  0
    2.6560    1.2140    0.1500 C   0  0  0  0  0  0
    2.9720    2.1860    0.4980 H   0  0  0  0  0  0
    5.6590   -1.1920   -0.6580 C   0  0  0  0  0  0
    5.1200   -2.1270   -0.6820 H   0  0  0  0  0  0
    7.0590   -1.1730   -0.8940 C   0  0  0  0  0  0
    7.7290   -2.3470   -1.1530 O   0  0  0  0  0  0
    8.6860   -2.2500   -1.3040 H   0  0  0  0  0  0
    7.7680    0.0570   -0.8630 C   0  0  0  0  0  0
    8.8330    0.0720   -1.0420 H   0  0  0  0  0  0
    7.0770    1.2680   -0.5950 C   0  0  0  0  0  0
    7.7640    2.4600   -0.5650 O   0  0  0  0  0  0
    7.2190    3.2440   -0.3750 H   0  0  0  0  0  0
    5.6760    1.2490   -0.3590 C   0  0  0  0  0  0
    5.1510    2.1700   -0.1560 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  1  0  0  0
 13 15  2  0  0  0
 14 17  2  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 27  2  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
M  END
> <s_m_entry_id>
286

> <s_m_entry_name>
CamMedNP_druglike.286

> <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>
-2

> <r_qp_mol_MW>
   242.231

> <r_qp_dipole>
     4.434

> <r_qp_SASA>
   477.096

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   164.737

> <r_qp_PISA>
   312.359

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   779.759

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0252150

> <r_qp_ACxDN^.5/SA>
   0.0099840

> <r_qp_glob>
   0.8587490

> <r_qp_QPpolrz>
    26.109

> <r_qp_QPlogPC16>
     9.391

> <r_qp_QPlogPoct>
    14.859

> <r_qp_QPlogPw>
    10.553

> <r_qp_QPlogPo/w>
     1.812

> <r_qp_QPlogS>
    -3.123

> <r_qp_CIQPlogS>
    -3.705

> <r_qp_QPlogHERG>
    -5.307

> <r_qp_QPPCaco>
   271.454

> <r_qp_QPlogBB>
    -1.107

> <r_qp_QPPMDCK>
   120.849

> <r_qp_QPlogKp>
    -3.167

> <r_qp_IP(eV)>
     8.100

> <r_qp_EA(eV)>
     1.084

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.103

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.112

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.670

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.124155

$$$$
BNG_UY_183
                    3D
 Structure written by MMmdl.
 31 32  0  0  1  0            999 V2000
    1.0100    0.8360    0.4690 C   0  0  0  0  0  0
    1.8570    1.5130    0.5560 H   0  0  0  0  0  0
   -0.2840    1.3190    0.6650 C   0  0  0  0  0  0
   -0.4470    2.3680    0.8970 H   0  0  0  0  0  0
   -1.3670    0.4500    0.5680 C   0  0  0  0  0  0
   -2.6120    0.9720    0.7670 O   0  0  0  0  0  0
   -3.2740    0.2670    0.6710 H   0  0  0  0  0  0
   -1.1820   -0.9030    0.2850 C   0  0  0  0  0  0
   -2.0340   -1.5710    0.2230 H   0  0  0  0  0  0
    0.1140   -1.3840    0.0880 C   0  0  0  0  0  0
    0.3170   -2.7140   -0.1570 O   0  0  0  0  0  0
   -0.5260   -3.1920   -0.0850 H   0  0  0  0  0  0
    1.2070   -0.5150    0.1600 C   0  0  0  0  0  0
    2.5930   -0.9760   -0.0230 C   0  0  0  0  0  0
    3.0070   -1.6770   -1.2580 C   0  0  0  0  0  0
    3.9450   -2.2130   -1.1590 H   0  0  0  0  0  0
    2.3390   -1.6400   -2.4150 C   0  0  0  0  0  0
    1.4040   -1.0950   -2.5150 H   0  0  0  0  0  0
    2.7820   -2.3410   -3.6260 C   0  0  0  0  0  0
    3.4200   -0.7420    0.8520 O   0  0  0  0  0  0
    4.1270   -2.3730   -4.0230 C   0  0  0  0  0  0
    4.8920   -1.8790   -3.4290 H   0  0  0  0  0  0
    4.5080   -3.0290   -5.1980 C   0  0  0  0  0  0
    5.5560   -3.0420   -5.4810 H   0  0  0  0  0  0
    3.5390   -3.6460   -5.9830 C   0  0  0  0  0  0
    3.8660   -4.2980   -7.1360 O   0  0  0  0  0  0
    4.8290   -4.2460   -7.2580 H   0  0  0  0  0  0
    2.1990   -3.6120   -5.6150 C   0  0  0  0  0  0
    1.4510   -4.0930   -6.2390 H   0  0  0  0  0  0
    1.8200   -2.9550   -4.4420 C   0  0  0  0  0  0
    0.7680   -2.9360   -4.1660 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  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 13  2  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 20  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 21  2  0  0  0
 19 30  1  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
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
287

> <s_m_entry_name>
CamMedNP_druglike.287

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   256.257

> <r_qp_dipole>
     4.525

> <r_qp_SASA>
   501.873

> <r_qp_FOSA>
    23.008

> <r_qp_FISA>
   186.575

> <r_qp_PISA>
   292.290

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   840.298

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0243690

> <r_qp_ACxDN^.5/SA>
   0.0091580

> <r_qp_glob>
   0.8580780

> <r_qp_QPpolrz>
    25.771

> <r_qp_QPlogPC16>
     9.793

> <r_qp_QPlogPoct>
    13.495

> <r_qp_QPlogPw>
     8.770

> <r_qp_QPlogPo/w>
     2.052

> <r_qp_QPlogS>
    -2.999

> <r_qp_CIQPlogS>
    -3.755

> <r_qp_QPlogHERG>
    -5.222

> <r_qp_QPPCaco>
   168.503

> <r_qp_QPlogBB>
    -1.548

> <r_qp_QPPMDCK>
    72.178

> <r_qp_QPlogKp>
    -3.256

> <r_qp_IP(eV)>
     9.056

> <r_qp_EA(eV)>
     0.484

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.082

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.812

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.028

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.142456

$$$$
BNG_UY_153
                    3D
 Structure written by MMmdl.
 38 39  0  0  1  0            999 V2000
    1.0600    0.5520    0.1840 C   0  0  0  0  0  0
    2.2640    1.3800    0.3420 C   0  0  0  0  0  0
    2.3230    2.2390   -0.3210 H   0  0  0  0  0  0
   -0.1570    1.1850   -0.1120 C   0  0  0  0  0  0
   -0.2100    2.2690   -0.1910 H   0  0  0  0  0  0
   -1.3250    0.4390   -0.3000 C   0  0  0  0  0  0
   -2.2540    0.9560   -0.5210 H   0  0  0  0  0  0
   -1.2740   -0.9480   -0.2040 C   0  0  0  0  0  0
   -2.3900   -1.7140   -0.3820 O   0  0  0  0  0  0
   -3.1410   -1.1240   -0.5560 H   0  0  0  0  0  0
   -0.0760   -1.5950    0.0730 C   0  0  0  0  0  0
   -0.0460   -2.6790    0.1360 H   0  0  0  0  0  0
    1.0910   -0.8470    0.2620 C   0  0  0  0  0  0
    2.0210   -1.3750    0.4560 H   0  0  0  0  0  0
    3.2340    1.1210    1.2260 C   0  0  0  0  0  0
    3.2160    0.2470    1.8670 H   0  0  0  0  0  0
    4.4530    1.9450    1.3640 C   0  0  0  0  0  0
    4.2650    3.3040    1.2280 N   0  0  0  0  0  0
    5.3720    4.2380    1.3240 C   0  0  0  0  0  0
    5.7240    4.5550    2.7780 C   0  0  0  0  0  0
    6.8700    5.5300    2.8740 C   0  0  0  0  0  0
    5.9810    3.6370    3.3220 H   0  0  0  0  0  0
    4.8470    4.9640    3.2960 H   0  0  0  0  0  0
    5.0730    5.1460    0.7900 H   0  0  0  0  0  0
    6.2360    3.8110    0.8000 H   0  0  0  0  0  0
    3.3370    3.6750    1.0690 H   0  0  0  0  0  0
    5.5210    1.4160    1.6420 O   0  0  0  0  0  0
    8.1950    5.0660    2.8880 C   0  0  0  0  0  0
    8.4010    3.9980    2.8440 H   0  0  0  0  0  0
    9.2610    5.9660    2.9590 C   0  0  0  0  0  0
   10.2770    5.5840    2.9710 H   0  0  0  0  0  0
    9.0000    7.3310    3.0100 C   0  0  0  0  0  0
   10.0090    8.2480    3.0800 O   0  0  0  0  0  0
   10.8600    7.7790    3.1080 H   0  0  0  0  0  0
    7.6940    7.8080    2.9890 C   0  0  0  0  0  0
    7.5060    8.8770    3.0280 H   0  0  0  0  0  0
    6.6290    6.9100    2.9200 C   0  0  0  0  0  0
    5.6120    7.2920    2.9020 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
  2 15  2  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 11  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 27  2  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 21 28  2  0  0  0
 21 37  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
288

> <s_m_entry_name>
CamMedNP_druglike.288

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   283.326

> <r_qp_dipole>
     5.337

> <r_qp_SASA>
   590.943

> <r_qp_FOSA>
    99.265

> <r_qp_FISA>
   160.332

> <r_qp_PISA>
   331.346

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   988.700

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0288090

> <r_qp_ACxDN^.5/SA>
   0.0117240

> <r_qp_glob>
   0.8121990

> <r_qp_QPpolrz>
    31.441

> <r_qp_QPlogPC16>
    11.452

> <r_qp_QPlogPoct>
    17.177

> <r_qp_QPlogPw>
    11.055

> <r_qp_QPlogPo/w>
     2.696

> <r_qp_QPlogS>
    -3.986

> <r_qp_CIQPlogS>
    -3.935

> <r_qp_QPlogHERG>
    -6.151

> <r_qp_QPPCaco>
   298.863

> <r_qp_QPlogBB>
    -1.539

> <r_qp_QPPMDCK>
   134.090

> <r_qp_QPlogKp>
    -2.539

> <r_qp_IP(eV)>
     9.038

> <r_qp_EA(eV)>
     0.447

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.033

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.038

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.279

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.084583

$$$$
ETS_UY_022
                    3D
 Structure written by MMmdl.
 38 39  0  0  1  0            999 V2000
    1.0350    0.8560    0.0870 C   0  0  0  0  0  0
    2.2170    1.6630    0.4180 C   0  0  0  0  0  0
    2.8720    1.2390    1.1730 H   0  0  0  0  0  0
    2.5160    2.8150   -0.1920 C   0  0  0  0  0  0
    1.9230    3.2020   -1.0130 H   0  0  0  0  0  0
    3.7240    3.6130    0.0990 C   0  0  0  0  0  0
    4.2740    4.2410   -0.7970 O   0  0  0  0  0  0
    4.1210    3.6320    1.4200 N   0  0  0  0  0  0
    5.2920    4.3770    1.8450 C   0  0  0  0  0  0
    6.5890    3.6300    1.5290 C   0  0  0  0  0  0
    7.8010    4.4460    1.8990 C   0  0  0  0  0  0
    6.6400    3.3730    0.4640 H   0  0  0  0  0  0
    6.6070    2.6700    2.0610 H   0  0  0  0  0  0
    5.1940    4.5460    2.9230 H   0  0  0  0  0  0
    5.2750    5.3560    1.3520 H   0  0  0  0  0  0
    3.5870    3.1360    2.1210 H   0  0  0  0  0  0
   -0.2060    1.4340   -0.2200 C   0  0  0  0  0  0
   -0.3270    2.5150   -0.2340 H   0  0  0  0  0  0
   -1.3180    0.6340   -0.5010 C   0  0  0  0  0  0
   -2.2660    1.1080   -0.7380 H   0  0  0  0  0  0
   -1.1930   -0.7520   -0.4630 C   0  0  0  0  0  0
   -2.2540   -1.5690   -0.7310 O   0  0  0  0  0  0
   -3.0170   -1.0100   -0.9520 H   0  0  0  0  0  0
    0.0230   -1.3450   -0.1450 C   0  0  0  0  0  0
    0.1070   -2.4280   -0.1150 H   0  0  0  0  0  0
    1.1330   -0.5430    0.1350 C   0  0  0  0  0  0
    2.0770   -1.0240    0.3820 H   0  0  0  0  0  0
    8.4090    4.2970    3.1540 C   0  0  0  0  0  0
    8.0210    3.5760    3.8700 H   0  0  0  0  0  0
    9.5190    5.0720    3.4990 C   0  0  0  0  0  0
    9.9750    4.9400    4.4750 H   0  0  0  0  0  0
   10.0160    5.9990    2.5880 C   0  0  0  0  0  0
   11.0960    6.7790    2.8820 O   0  0  0  0  0  0
   11.4170    6.5500    3.7690 H   0  0  0  0  0  0
    9.4230    6.1630    1.3410 C   0  0  0  0  0  0
    9.8200    6.8920    0.6410 H   0  0  0  0  0  0
    8.3150    5.3890    0.9970 C   0  0  0  0  0  0
    7.8520    5.5250    0.0210 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 17  2  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  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 11 28  2  0  0  0
 11 37  1  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
 21 24  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
289

> <s_m_entry_name>
CamMedNP_druglike.289

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   283.326

> <r_qp_dipole>
     6.558

> <r_qp_SASA>
   586.925

> <r_qp_FOSA>
    96.974

> <r_qp_FISA>
   160.728

> <r_qp_PISA>
   329.223

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   986.681

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0435850

> <r_qp_ACxDN^.5/SA>
   0.0118040

> <r_qp_glob>
   0.8166450

> <r_qp_QPpolrz>
    31.340

> <r_qp_QPlogPC16>
    11.427

> <r_qp_QPlogPoct>
    17.358

> <r_qp_QPlogPw>
    11.033

> <r_qp_QPlogPo/w>
     2.681

> <r_qp_QPlogS>
    -3.918

> <r_qp_CIQPlogS>
    -3.935

> <r_qp_QPlogHERG>
    -6.069

> <r_qp_QPPCaco>
   296.292

> <r_qp_QPlogBB>
    -1.525

> <r_qp_QPPMDCK>
   132.844

> <r_qp_QPlogKp>
    -2.554

> <r_qp_IP(eV)>
     9.031

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.030

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.884

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.205

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.095637

$$$$
TAL_UDS_006
                    3D
 Structure written by MMmdl.
 38 39  0  0  1  0            999 V2000
    1.1520    0.7570    0.5230 C   0  0  0  0  0  0
    2.3540    1.5840    0.3630 C   0  0  0  0  0  0
    3.2240    1.2670    0.9350 H   0  0  0  0  0  0
    2.4260    2.6480   -0.4460 C   0  0  0  0  0  0
    1.5860    2.9700   -1.0480 H   0  0  0  0  0  0
   -0.1350    1.3090    0.5830 C   0  0  0  0  0  0
   -0.2840    2.3820    0.4980 H   0  0  0  0  0  0
   -1.2540    0.4900    0.7700 C   0  0  0  0  0  0
   -2.2400    0.9420    0.8120 H   0  0  0  0  0  0
   -1.0820   -0.8840    0.9080 C   0  0  0  0  0  0
   -2.1470   -1.7180    1.0950 O   0  0  0  0  0  0
   -2.9560   -1.1820    1.1010 H   0  0  0  0  0  0
    0.1870   -1.4480    0.8670 C   0  0  0  0  0  0
    0.3090   -2.5220    0.9820 H   0  0  0  0  0  0
    1.3030   -0.6290    0.6810 C   0  0  0  0  0  0
    2.2910   -1.0840    0.6530 H   0  0  0  0  0  0
    3.6940    3.4050   -0.5400 C   0  0  0  0  0  0
    3.6340    4.4420   -1.4460 N   0  0  0  0  0  0
    4.7740    5.3100   -1.6800 C   0  0  0  0  0  0
    5.7930    4.6700   -2.6240 C   0  0  0  0  0  0
    6.9840    5.5670   -2.8480 C   0  0  0  0  0  0
    5.3180    4.4370   -3.5860 H   0  0  0  0  0  0
    6.1350    3.7060   -2.2270 H   0  0  0  0  0  0
    5.2350    5.5480   -0.7140 H   0  0  0  0  0  0
    4.3870    6.2440   -2.1030 H   0  0  0  0  0  0
    2.7850    4.6200   -1.9690 H   0  0  0  0  0  0
    4.6860    3.1220    0.1220 O   0  0  0  0  0  0
    8.0780    5.5230   -1.9690 C   0  0  0  0  0  0
    8.0760    4.8310   -1.1290 H   0  0  0  0  0  0
    9.1770    6.3630   -2.1600 C   0  0  0  0  0  0
   10.0120    6.3100   -1.4690 H   0  0  0  0  0  0
    9.1790    7.2520   -3.2310 C   0  0  0  0  0  0
   10.2300    8.0920   -3.4580 O   0  0  0  0  0  0
   10.9160    7.9290   -2.7890 H   0  0  0  0  0  0
    8.1010    7.3140   -4.1070 C   0  0  0  0  0  0
    8.1160    8.0140   -4.9370 H   0  0  0  0  0  0
    7.0030    6.4740   -3.9170 C   0  0  0  0  0  0
    6.1660    6.5310   -4.6070 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  1  0  0  0
 17 27  2  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 21 28  2  0  0  0
 21 37  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
290

> <s_m_entry_name>
CamMedNP_druglike.290

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   283.326

> <r_qp_dipole>
     4.624

> <r_qp_SASA>
   591.328

> <r_qp_FOSA>
    98.118

> <r_qp_FISA>
   160.046

> <r_qp_PISA>
   333.165

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   988.972

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0216180

> <r_qp_ACxDN^.5/SA>
   0.0117160

> <r_qp_glob>
   0.8118180

> <r_qp_QPpolrz>
    31.470

> <r_qp_QPlogPC16>
    11.465

> <r_qp_QPlogPoct>
    17.089

> <r_qp_QPlogPw>
    11.066

> <r_qp_QPlogPo/w>
     2.702

> <r_qp_QPlogS>
    -3.992

> <r_qp_CIQPlogS>
    -3.935

> <r_qp_QPlogHERG>
    -6.166

> <r_qp_QPPCaco>
   300.736

> <r_qp_QPlogBB>
    -1.538

> <r_qp_QPPMDCK>
   134.999

> <r_qp_QPlogKp>
    -2.527

> <r_qp_IP(eV)>
     9.003

> <r_qp_EA(eV)>
     0.426

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.033

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.119

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.070

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.08559

$$$$
PTA_UDS_156
                    3D
 Structure written by MMmdl.
 56 57  0  0  1  0            999 V2000
    1.2220    0.6300   -0.5630 C   0  0  2  0  0  0
   -0.0960    1.3380    0.0100 C   0  0  2  0  0  0
   -1.3600    0.4680   -0.1690 C   0  0  0  0  0  0
   -1.2640   -0.8460   -0.4600 C   0  0  0  0  0  0
    0.0130   -1.6200   -0.5760 C   0  0  0  0  0  0
    1.2250   -0.8480   -0.0220 C   0  0  1  0  0  0
   -0.2600    2.7940   -0.5310 C   0  0  0  0  0  0
    0.0420    1.4140    1.1000 H   0  0  0  0  0  0
    0.1530   -1.8930   -1.6270 H   0  0  0  0  0  0
   -0.1160   -2.5540   -0.0190 H   0  0  0  0  0  0
    2.5780   -1.6500   -0.0900 C   0  0  0  0  0  0
    3.7370   -0.7610    0.4170 C   0  0  0  0  0  0
    3.7860    0.6090   -0.2460 C   0  0  1  0  0  0
    2.4780    1.3670   -0.0240 C   0  0  0  0  0  0
    1.2170    0.7080   -2.1120 C   0  0  0  0  0  0
    1.0370   -0.7430    1.0610 H   0  0  0  0  0  0
    2.9300   -2.2150   -1.4810 C   0  0  0  0  0  0
    2.4990   -2.8740    0.8620 C   0  0  0  0  0  0
    2.2090   -2.5740    1.8750 H   0  0  0  0  0  0
    3.4690   -3.3790    0.9360 H   0  0  0  0  0  0
    1.7760   -3.6170    0.5110 H   0  0  0  0  0  0
    4.7020   -1.2660    0.2780 H   0  0  0  0  0  0
    3.6490   -0.6190    1.5040 H   0  0  0  0  0  0
    4.0100    0.5150   -1.3130 H   0  0  0  0  0  0
    4.8570    1.3480    0.3410 O   0  0  0  0  0  0
    2.5820    2.3620   -0.4730 H   0  0  0  0  0  0
    2.3640    1.5570    1.0530 H   0  0  0  0  0  0
   -2.7100    1.1180    0.0610 C   0  0  0  0  0  0
   -2.1700   -1.4350   -0.5880 H   0  0  0  0  0  0
    0.3150    0.2720   -2.5520 H   0  0  0  0  0  0
    2.0720    0.2090   -2.5620 H   0  0  0  0  0  0
    1.2670    1.7440   -2.4640 H   0  0  0  0  0  0
    4.8870    2.2150   -0.0970 H   0  0  0  0  0  0
    2.1360   -2.8550   -1.8770 H   0  0  0  0  0  0
    3.8330   -2.8370   -1.4260 H   0  0  0  0  0  0
    3.1450   -1.4440   -2.2190 H   0  0  0  0  0  0
    0.6950    3.1780   -0.8990 H   0  0  0  0  0  0
   -0.7470    3.7870    0.5400 C   0  0  0  0  0  0
   -0.9310    2.8070   -1.3990 H   0  0  0  0  0  0
   -0.9360    5.1890   -0.0140 C   0  0  0  0  0  0
   -0.0210    3.8260    1.3620 H   0  0  0  0  0  0
   -1.6790    3.4360    0.9910 H   0  0  0  0  0  0
   -2.1720    5.7070   -0.1160 C   0  0  0  0  0  0
    0.3360    5.9100   -0.3790 C   0  0  0  0  0  0
    0.6430    5.6470   -1.3960 H   0  0  0  0  0  0
    1.1440    5.6290    0.3050 H   0  0  0  0  0  0
    0.2480    6.9960   -0.3060 H   0  0  0  0  0  0
   -3.0290    5.1200    0.2020 H   0  0  0  0  0  0
   -2.5140    7.0230   -0.6620 C   0  0  0  0  0  0
   -3.8220    7.2690   -0.4510 O   0  0  0  0  0  0
   -1.7940    7.8160   -1.2430 O   0  0  0  0  0  0
   -3.9760    8.1510   -0.8470 H   0  0  0  0  0  0
   -3.7910    0.2060   -0.1020 O   0  0  0  0  0  0
   -4.6070    0.7010    0.0810 H   0  0  0  0  0  0
   -2.8730    1.9370   -0.6450 H   0  0  0  0  0  0
   -2.7610    1.5000    1.0850 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 16  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 25 33  1  0  0  0
 28 53  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 38 42  1  0  0  0
 40 43  2  0  0  0
 40 44  1  0  0  0
 43 48  1  0  0  0
 43 49  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 50 52  1  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
291

> <s_m_entry_name>
CamMedNP_druglike.291

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.470

> <r_qp_dipole>
     1.328

> <r_qp_SASA>
   604.962

> <r_qp_FOSA>
   366.640

> <r_qp_FISA>
   202.148

> <r_qp_PISA>
    36.174

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.115

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0015770

> <r_qp_ACxDN^.5/SA>
   0.0154610

> <r_qp_glob>
   0.8611820

> <r_qp_QPpolrz>
    34.444

> <r_qp_QPlogPC16>
    11.005

> <r_qp_QPlogPoct>
    18.583

> <r_qp_QPlogPw>
    10.965

> <r_qp_QPlogPo/w>
     2.905

> <r_qp_QPlogS>
    -4.055

> <r_qp_CIQPlogS>
    -3.859

> <r_qp_QPlogHERG>
    -2.143

> <r_qp_QPPCaco>
    30.376

> <r_qp_QPlogBB>
    -1.676

> <r_qp_QPPMDCK>
    14.407

> <r_qp_QPlogKp>
    -4.446

> <r_qp_IP(eV)>
     9.445

> <r_qp_EA(eV)>
     0.248

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.077

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    70.489

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.842

> <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>
8

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.001063

$$$$
PTA_UDS_154_1
                    3D
 Structure written by MMmdl.
 56 57  0  0  1  0            999 V2000
    1.2270    0.6320   -0.5550 C   0  0  2  0  0  0
   -0.0790    1.3550    0.0290 C   0  0  2  0  0  0
   -1.3420    0.4920   -0.1410 C   0  0  0  0  0  0
   -1.2740   -0.8240   -0.4170 C   0  0  0  0  0  0
   -0.0050   -1.6120   -0.5320 C   0  0  0  0  0  0
    1.2220   -0.8440   -0.0040 C   0  0  1  0  0  0
   -0.2440    2.8070   -0.5150 C   0  0  0  0  0  0
    0.0690    1.4340    1.1170 H   0  0  0  0  0  0
    0.1210   -1.9040   -1.5800 H   0  0  0  0  0  0
   -0.1380   -2.5350    0.0430 H   0  0  0  0  0  0
    2.5670   -1.6650   -0.0860 C   0  0  2  0  0  0
    3.7310   -0.7780    0.4210 C   0  0  0  0  0  0
    3.7910    0.5890   -0.2480 C   0  0  1  0  0  0
    2.4930    1.3630   -0.0300 C   0  0  0  0  0  0
    1.2050    0.7060   -2.1040 C   0  0  0  0  0  0
    1.0460   -0.7200    1.0770 H   0  0  0  0  0  0
    2.9080   -2.2020   -1.4930 C   0  0  0  0  0  0
    2.4980   -2.9270    0.8300 C   0  0  0  0  0  0
    2.1430   -2.5900    2.1640 O   0  0  0  0  0  0
    2.1360   -3.4160    2.6770 H   0  0  0  0  0  0
    3.4710   -3.4310    0.8620 H   0  0  0  0  0  0
    1.7660   -3.6500    0.4560 H   0  0  0  0  0  0
    4.6930   -1.2910    0.2840 H   0  0  0  0  0  0
    3.6480   -0.6270    1.5060 H   0  0  0  0  0  0
    4.0140    0.4880   -1.3140 H   0  0  0  0  0  0
    4.8700    1.3190    0.3340 O   0  0  0  0  0  0
    2.6050    2.3500   -0.4920 H   0  0  0  0  0  0
    2.3860    1.5660    1.0450 H   0  0  0  0  0  0
   -2.6960    1.1160    0.0760 C   0  0  0  0  0  0
   -2.1900   -1.4000   -0.5350 H   0  0  0  0  0  0
    0.3110    0.2470   -2.5340 H   0  0  0  0  0  0
    2.0690    0.2300   -2.5620 H   0  0  0  0  0  0
    1.2270    1.7420   -2.4580 H   0  0  0  0  0  0
    4.9360    2.1690   -0.1320 H   0  0  0  0  0  0
    2.1060   -2.8260   -1.8990 H   0  0  0  0  0  0
    3.8060   -2.8330   -1.4560 H   0  0  0  0  0  0
    3.1270   -1.4190   -2.2160 H   0  0  0  0  0  0
    0.7160    3.1960   -0.8670 H   0  0  0  0  0  0
   -0.7570    3.7970    0.5460 C   0  0  0  0  0  0
   -0.9020    2.8150   -1.3930 H   0  0  0  0  0  0
   -0.9380    5.1990   -0.0120 C   0  0  0  0  0  0
   -0.0480    3.8390    1.3830 H   0  0  0  0  0  0
   -1.6970    3.4430    0.9770 H   0  0  0  0  0  0
   -2.1750    5.7060   -0.1530 C   0  0  0  0  0  0
    0.3390    5.9290   -0.3350 C   0  0  0  0  0  0
    0.6870    5.6610   -1.3380 H   0  0  0  0  0  0
    1.1240    5.6610    0.3810 H   0  0  0  0  0  0
    0.2390    7.0150   -0.2750 H   0  0  0  0  0  0
   -3.0350    5.1090    0.1360 H   0  0  0  0  0  0
   -2.5120    7.0190   -0.7090 C   0  0  0  0  0  0
   -3.8270    7.2550   -0.5340 O   0  0  0  0  0  0
   -1.7820    7.8180   -1.2690 O   0  0  0  0  0  0
   -3.9760    8.1360   -0.9350 H   0  0  0  0  0  0
   -3.5100    0.3930   -0.0520 H   0  0  0  0  0  0
   -2.8810    1.9250   -0.6360 H   0  0  0  0  0  0
   -2.7750    1.5030    1.0960 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 16  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 26 34  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 39 43  1  0  0  0
 41 44  2  0  0  0
 41 45  1  0  0  0
 44 49  1  0  0  0
 44 50  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
 51 53  1  0  0  0
M  END
> <s_m_entry_id>
292

> <s_m_entry_name>
CamMedNP_druglike.292

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.470

> <r_qp_dipole>
     3.620

> <r_qp_SASA>
   602.606

> <r_qp_FOSA>
   367.534

> <r_qp_FISA>
   194.046

> <r_qp_PISA>
    41.026

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.602

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0117600

> <r_qp_ACxDN^.5/SA>
   0.0155210

> <r_qp_glob>
   0.8627360

> <r_qp_QPpolrz>
    34.349

> <r_qp_QPlogPC16>
    10.954

> <r_qp_QPlogPoct>
    18.661

> <r_qp_QPlogPw>
    10.937

> <r_qp_QPlogPo/w>
     2.947

> <r_qp_QPlogS>
    -4.016

> <r_qp_CIQPlogS>
    -3.859

> <r_qp_QPlogHERG>
    -2.141

> <r_qp_QPPCaco>
    36.254

> <r_qp_QPlogBB>
    -1.596

> <r_qp_QPPMDCK>
    17.443

> <r_qp_QPlogKp>
    -4.279

> <r_qp_IP(eV)>
     9.428

> <r_qp_EA(eV)>
     0.140

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.070

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    72.107

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.750

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.001704

$$$$
BNG_UY_117
                    3D
 Structure written by MMmdl.
 21 21  0  0  1  0            999 V2000
    1.1800    0.6320   -0.0820 C   0  0  0  0  0  0
    2.4390    1.3720    0.0750 C   0  0  0  0  0  0
    2.7120    2.0190   -0.7570 H   0  0  0  0  0  0
    3.2180    1.3080    1.1610 C   0  0  0  0  0  0
    2.9810    0.7020    2.0260 H   0  0  0  0  0  0
    0.1320    1.2340   -0.7940 C   0  0  0  0  0  0
    0.2440    2.2410   -1.1930 H   0  0  0  0  0  0
   -1.0770    0.5610   -0.9980 C   0  0  0  0  0  0
   -1.8720    1.0580   -1.5480 H   0  0  0  0  0  0
   -1.2410   -0.7280   -0.4980 C   0  0  0  0  0  0
   -2.4180   -1.3990   -0.6910 O   0  0  0  0  0  0
   -3.0270   -0.8230   -1.1790 H   0  0  0  0  0  0
   -0.2010   -1.3440    0.1980 C   0  0  0  0  0  0
   -0.3730   -2.6160    0.6730 O   0  0  0  0  0  0
    0.4360   -2.9020    1.1240 H   0  0  0  0  0  0
    1.0080   -0.6730    0.4030 C   0  0  0  0  0  0
    1.8190   -1.1690    0.9280 H   0  0  0  0  0  0
    4.4480    2.1000    1.2160 C   0  0  0  0  0  0
    5.0850    1.8780    2.3820 O   0  0  0  0  0  0
    5.8890    2.4350    2.3420 H   0  0  0  0  0  0
    4.8800    2.8590    0.3650 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 21  2  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
293

> <s_m_entry_name>
CamMedNP_druglike.293

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   180.160

> <r_qp_dipole>
     0.776

> <r_qp_SASA>
   389.238

> <r_qp_FOSA>
    28.632

> <r_qp_FISA>
   214.867

> <r_qp_PISA>
   145.739

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   608.593

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0009900

> <r_qp_ACxDN^.5/SA>
   0.0155740

> <r_qp_glob>
   0.8922800

> <r_qp_QPpolrz>
    16.383

> <r_qp_QPlogPC16>
     7.011

> <r_qp_QPlogPoct>
    11.505

> <r_qp_QPlogPw>
     9.847

> <r_qp_QPlogPo/w>
     0.552

> <r_qp_QPlogS>
    -1.299

> <r_qp_CIQPlogS>
    -1.843

> <r_qp_QPlogHERG>
    -2.163

> <r_qp_QPPCaco>
    23.010

> <r_qp_QPlogBB>
    -1.537

> <r_qp_QPPMDCK>
    10.671

> <r_qp_QPlogKp>
    -4.486

> <r_qp_IP(eV)>
     8.981

> <r_qp_EA(eV)>
     0.723

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.804

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    54.550

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.101

> <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>
0.295748

$$$$
OTH_UY_003
                    3D
 Structure written by MMmdl.
 26 26  0  0  1  0            999 V2000
    1.1700    0.6550   -0.2540 C   0  0  0  0  0  0
    2.5510    1.2980   -0.2510 C   0  0  0  0  0  0
    3.7730    0.3940    0.0100 C   0  0  2  0  0  0
    5.0040    1.2310    0.3480 C   0  0  0  0  0  0
    5.8750    0.5860    0.5060 H   0  0  0  0  0  0
    4.8470    1.8260    1.2520 H   0  0  0  0  0  0
    5.2580    1.9040   -0.4780 H   0  0  0  0  0  0
    4.0660   -0.3660   -1.1630 O   0  0  0  0  0  0
    4.8620   -0.8950   -0.9830 H   0  0  0  0  0  0
    3.5750   -0.3020    0.8330 H   0  0  0  0  0  0
    2.5500    2.0530    0.5440 H   0  0  0  0  0  0
    2.6840    1.7940   -1.2200 H   0  0  0  0  0  0
   -0.0130    1.4170   -0.1150 C   0  0  0  0  0  0
   -1.2640    0.7630   -0.0510 C   0  0  0  0  0  0
   -2.4480    1.4350    0.1460 O   0  0  0  0  0  0
   -2.2360    2.3790    0.3420 H   0  0  0  0  0  0
   -1.3660   -0.6160   -0.1840 C   0  0  0  0  0  0
   -2.3380   -1.0990   -0.1420 H   0  0  0  0  0  0
   -0.2160   -1.3680   -0.3750 C   0  0  0  0  0  0
   -0.2830   -2.4460   -0.4920 H   0  0  0  0  0  0
    1.0330   -0.7400   -0.4090 C   0  0  0  0  0  0
    1.9030   -1.3740   -0.5620 H   0  0  0  0  0  0
   -0.0660    2.8840   -0.0260 C   0  0  0  0  0  0
   -1.0430    3.4760    0.4160 O   0  0  0  0  0  0
    0.9760    3.5410   -0.5570 O   0  0  0  0  0  0
    0.7590    4.4940   -0.4770 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 13  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 10  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
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 17  2  0  0  0
 15 16  1  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
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
M  END
> <s_m_entry_id>
294

> <s_m_entry_name>
CamMedNP_druglike.294

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   196.202

> <r_qp_dipole>
     5.156

> <r_qp_SASA>
   405.557

> <r_qp_FOSA>
   121.469

> <r_qp_FISA>
   164.567

> <r_qp_PISA>
   119.521

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   657.811

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.450

> <r_qp_dip^2/V>
   0.0404070

> <r_qp_ACxDN^.5/SA>
   0.0120300

> <r_qp_glob>
   0.9019460

> <r_qp_QPpolrz>
    18.103

> <r_qp_QPlogPC16>
     6.853

> <r_qp_QPlogPoct>
    10.900

> <r_qp_QPlogPw>
     7.852

> <r_qp_QPlogPo/w>
     1.357

> <r_qp_QPlogS>
    -1.681

> <r_qp_CIQPlogS>
    -2.197

> <r_qp_QPlogHERG>
    -1.881

> <r_qp_QPPCaco>
    69.011

> <r_qp_QPlogBB>
    -1.087

> <r_qp_QPPMDCK>
    34.978

> <r_qp_QPlogKp>
    -3.651

> <r_qp_IP(eV)>
     9.140

> <r_qp_EA(eV)>
     0.539

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.616

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.804

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.364

> <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>
0.911759

$$$$
BNG_UY_134
                    3D
 Structure written by MMmdl.
 17 17  0  0  1  0            999 V2000
    1.1000    0.8430   -0.3160 C   0  0  0  0  0  0
   -0.1320    1.4160   -0.6770 C   0  0  0  0  0  0
   -0.2070    2.4830   -0.8760 H   0  0  0  0  0  0
   -1.2750    0.6210   -0.7850 C   0  0  0  0  0  0
   -2.2290    1.0580   -1.0640 H   0  0  0  0  0  0
   -1.1760   -0.7390   -0.5310 C   0  0  0  0  0  0
   -2.2860   -1.5280   -0.6330 O   0  0  0  0  0  0
   -1.9640   -2.4250   -0.4110 H   0  0  0  0  0  0
    0.0420   -1.3130   -0.1720 C   0  0  0  0  0  0
    0.0500   -2.6610    0.0610 O   0  0  0  0  0  0
    0.9550   -2.9280    0.3010 H   0  0  0  0  0  0
    1.1870   -0.5320   -0.0610 C   0  0  0  0  0  0
    2.1360   -0.9810    0.2180 H   0  0  0  0  0  0
    2.2670    1.7230   -0.2170 C   0  0  0  0  0  0
    2.2670    2.9260   -0.4230 O   0  0  0  0  0  0
    3.3890    1.0670    0.1350 O   0  0  0  0  0  0
    4.0860    1.7560    0.1660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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
M  END
> <s_m_entry_id>
295

> <s_m_entry_name>
CamMedNP_druglike.295

> <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>
-2

> <r_qp_mol_MW>
   154.122

> <r_qp_dipole>
     3.858

> <r_qp_SASA>
   329.556

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   205.051

> <r_qp_PISA>
   124.505

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   502.288

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0296390

> <r_qp_ACxDN^.5/SA>
   0.0183950

> <r_qp_glob>
   0.9272670

> <r_qp_QPpolrz>
    13.210

> <r_qp_QPlogPC16>
     5.979

> <r_qp_QPlogPoct>
    10.838

> <r_qp_QPlogPw>
     9.933

> <r_qp_QPlogPo/w>
     0.026

> <r_qp_QPlogS>
    -0.775

> <r_qp_CIQPlogS>
    -1.429

> <r_qp_QPlogHERG>
    -1.495

> <r_qp_QPPCaco>
    28.511

> <r_qp_QPlogBB>
    -1.207

> <r_qp_QPPMDCK>
    13.453

> <r_qp_QPlogKp>
    -4.572

> <r_qp_IP(eV)>
     9.327

> <r_qp_EA(eV)>
     0.545

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.905

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    53.140

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.874

> <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>
11

> <r_qp_Jm>
0.692885

$$$$
SNG_UY_010
                    3D
 Structure written by MMmdl.
 17 17  0  0  1  0            999 V2000
    1.0570    0.5070   -0.8840 C   0  0  0  0  0  0
    2.1380    1.0460   -1.5260 O   0  0  0  0  0  0
    1.9160    1.9390   -1.8360 H   0  0  0  0  0  0
   -0.1260    1.2370   -0.7630 C   0  0  0  0  0  0
   -0.1960    2.2380   -1.1780 H   0  0  0  0  0  0
   -1.2230    0.6710   -0.1040 C   0  0  0  0  0  0
   -1.1260   -0.6220    0.4290 C   0  0  0  0  0  0
   -1.9740   -1.0720    0.9430 H   0  0  0  0  0  0
    0.0600   -1.3490    0.3050 C   0  0  0  0  0  0
    0.1140   -2.3490    0.7260 H   0  0  0  0  0  0
    1.1500   -0.7810   -0.3520 C   0  0  0  0  0  0
    2.3190   -1.4790   -0.4810 O   0  0  0  0  0  0
    2.2200   -2.3480   -0.0620 H   0  0  0  0  0  0
   -2.4900    1.3900    0.0520 C   0  0  0  0  0  0
   -3.4840    0.9590    0.6130 O   0  0  0  0  0  0
   -2.4660    2.6200   -0.4980 O   0  0  0  0  0  0
   -3.3570    2.9900   -0.3280 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
M  END
> <s_m_entry_id>
296

> <s_m_entry_name>
CamMedNP_druglike.296

> <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>
-2

> <r_qp_mol_MW>
   154.122

> <r_qp_dipole>
     0.591

> <r_qp_SASA>
   330.231

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   206.027

> <r_qp_PISA>
   124.204

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   503.152

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0006930

> <r_qp_ACxDN^.5/SA>
   0.0183570

> <r_qp_glob>
   0.9264310

> <r_qp_QPpolrz>
    13.242

> <r_qp_QPlogPC16>
     5.984

> <r_qp_QPlogPoct>
    10.455

> <r_qp_QPlogPw>
     9.940

> <r_qp_QPlogPo/w>
     0.023

> <r_qp_QPlogS>
    -0.784

> <r_qp_CIQPlogS>
    -1.429

> <r_qp_QPlogHERG>
    -1.507

> <r_qp_QPPCaco>
    27.909

> <r_qp_QPlogBB>
    -1.218

> <r_qp_QPPMDCK>
    13.147

> <r_qp_QPlogKp>
    -4.591

> <r_qp_IP(eV)>
     9.204

> <r_qp_EA(eV)>
     0.551

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.904

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    52.956

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.244

> <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>
11

> <r_qp_Jm>
0.649473

$$$$
UB_MBA_54
                    3D
 Structure written by MMmdl.
 46 47  0  0  1  0            999 V2000
    4.3300    0.6010    0.5900 C   0  0  0  0  0  0
    5.1020    0.9670    1.2800 H   0  0  0  0  0  0
    4.6860    0.8910   -0.4080 H   0  0  0  0  0  0
    3.0030    1.2900    0.8970 C   0  0  0  0  0  0
    3.1550    2.3730    0.8100 H   0  0  0  0  0  0
    2.6980    1.0970    1.9300 H   0  0  0  0  0  0
    1.9120    0.8520   -0.0790 C   0  0  1  0  0  0
    2.3030    1.3590   -1.3590 O   0  0  0  0  0  0
    1.4970    1.4920   -1.8880 H   0  0  0  0  0  0
    0.9730    1.3520    0.1920 H   0  0  0  0  0  0
    1.7020   -0.6980   -0.1420 C   0  0  1  0  0  0
    0.8470   -0.9910   -1.4110 C   0  0  0  0  0  0
    0.4950   -2.0210   -1.4500 H   0  0  0  0  0  0
    1.4110   -0.8110   -2.3330 H   0  0  0  0  0  0
   -0.0440   -0.3520   -1.4370 H   0  0  0  0  0  0
    3.0650   -1.4380   -0.2520 C   0  0  1  0  0  0
    3.4450   -1.2030   -1.2610 H   0  0  0  0  0  0
    4.2190   -0.9300    0.6740 C   0  0  1  0  0  0
    5.4310   -1.5010    0.1490 O   0  0  0  0  0  0
    6.1840   -0.9950    0.5040 H   0  0  0  0  0  0
    4.1870   -1.3550    2.1420 C   0  0  0  0  0  0
    4.2110   -2.4420    2.2470 H   0  0  0  0  0  0
    3.3330   -0.9490    2.6860 H   0  0  0  0  0  0
    5.0890   -1.0030    2.6590 H   0  0  0  0  0  0
    0.8850   -1.1860    1.0770 C   0  0  0  0  0  0
   -0.1860   -1.1550    0.8340 H   0  0  0  0  0  0
    0.9880   -0.4780    1.9080 H   0  0  0  0  0  0
    1.2020   -2.5790    1.6350 C   0  0  0  0  0  0
    0.2840   -2.9750    2.0790 H   0  0  0  0  0  0
    1.8230   -2.4260    2.5260 H   0  0  0  0  0  0
    1.8880   -3.6240    0.7170 C   0  0  2  0  0  0
    0.8530   -4.5780   -0.0100 C   0  0  0  0  0  0
    1.5120   -5.6850   -0.8580 C   0  0  0  0  0  0
    0.7510   -6.2230   -1.4360 H   0  0  0  0  0  0
    2.0250   -6.4230   -0.2320 H   0  0  0  0  0  0
    2.2330   -5.2910   -1.5780 H   0  0  0  0  0  0
    0.2640   -3.9670   -0.7010 H   0  0  0  0  0  0
   -0.1640   -5.2580    0.9270 C   0  0  0  0  0  0
   -0.8610   -4.5370    1.3620 H   0  0  0  0  0  0
    0.3300   -5.7990    1.7400 H   0  0  0  0  0  0
   -0.7770   -5.9790    0.3750 H   0  0  0  0  0  0
    2.6480   -4.4420    1.5950 O   0  0  0  0  0  0
    3.2040   -5.0340    1.0260 H   0  0  0  0  0  0
    2.8810   -2.9740   -0.2940 C   0  0  0  0  0  0
    2.5240   -3.1880   -1.3090 H   0  0  0  0  0  0
    3.8660   -3.4590   -0.2550 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 18  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 10  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 25  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  1  0  0  0
 16 44  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  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 42  1  0  0  0
 31 44  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 38  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
M  END
> <s_m_entry_id>
297

> <s_m_entry_name>
CamMedNP_druglike.297

> <i_qp_#stars>
2

> <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>
-1

> <r_qp_mol_MW>
   256.384

> <r_qp_dipole>
     2.102

> <r_qp_SASA>
   466.352

> <r_qp_FOSA>
   379.267

> <r_qp_FISA>
    87.084

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   859.667

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.200

> <r_qp_dip^2/V>
   0.0051400

> <r_qp_ACxDN^.5/SA>
   0.0118850

> <r_qp_glob>
   0.9375730

> <r_qp_QPpolrz>
    25.681

> <r_qp_QPlogPC16>
     7.951

> <r_qp_QPlogPoct>
    13.977

> <r_qp_QPlogPw>
     8.097

> <r_qp_QPlogPo/w>
     2.370

> <r_qp_QPlogS>
    -2.711

> <r_qp_CIQPlogS>
    -2.897

> <r_qp_QPlogHERG>
    -2.542

> <r_qp_QPPCaco>
  1479.375

> <r_qp_QPlogBB>
    -0.338

> <r_qp_QPPMDCK>
   755.413

> <r_qp_QPlogKp>
    -2.740

> <r_qp_IP(eV)>
    10.646

> <r_qp_EA(eV)>
    -2.866

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.049

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.384

> <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>
10

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.906572

$$$$
UB_MBA_48a.mol2
                    3D
 Structure written by MMmdl.
 46 47  0  0  1  0            999 V2000
    1.1450    0.8320    0.0980 C   0  0  1  0  0  0
   -0.3300    1.2800   -0.0270 C   0  0  0  0  0  0
   -0.6330    1.3490   -1.0790 H   0  0  0  0  0  0
   -0.5340    2.2490    0.4410 H   0  0  0  0  0  0
   -1.0990    0.1590    0.6560 C   0  0  0  0  0  0
   -2.1570    0.1730    0.3750 H   0  0  0  0  0  0
   -1.0450    0.2900    1.7410 H   0  0  0  0  0  0
   -0.9480   -1.4360   -0.7160 H   0  0  0  0  0  0
   -0.4030   -1.1360    0.1940 C   0  0  2  0  0  0
   -0.5130   -2.3420    1.1630 C   0  0  0  0  0  0
   -0.5340   -3.6680    0.3820 C   0  0  0  0  0  0
   -0.4410   -4.5180    1.0680 H   0  0  0  0  0  0
    0.2720   -3.7430   -0.3500 H   0  0  0  0  0  0
   -1.4760   -3.7840   -0.1650 H   0  0  0  0  0  0
   -1.7730   -2.3170    2.0430 C   0  0  0  0  0  0
   -1.7410   -1.4990    2.7680 H   0  0  0  0  0  0
   -1.8610   -3.2440    2.6210 H   0  0  0  0  0  0
   -2.6800   -2.2110    1.4380 H   0  0  0  0  0  0
    0.3460   -2.3480    1.8400 H   0  0  0  0  0  0
    1.0230   -0.6780   -0.3100 C   0  0  2  0  0  0
    2.2470   -1.5780   -0.0390 C   0  0  2  0  0  0
    2.8950   -1.3090    1.2140 O   0  0  0  0  0  0
    2.2640   -1.5210    1.9240 H   0  0  0  0  0  0
    3.1740   -2.6300   -2.1550 C   0  0  0  0  0  0
    3.1990   -3.6130   -1.6720 H   0  0  0  0  0  0
    3.9890   -2.6310   -2.8880 H   0  0  0  0  0  0
    2.2240   -2.5300   -2.6910 H   0  0  0  0  0  0
    3.3640   -1.5050   -1.1260 C   0  0  2  0  0  0
    4.6110   -1.7740   -0.4560 O   0  0  0  0  0  0
    4.4110   -1.5490    0.4840 H   0  0  0  0  0  0
    3.5270   -0.1770   -1.8860 C   0  0  0  0  0  0
    2.7920   -0.1090   -2.6990 H   0  0  0  0  0  0
    4.5120   -0.1910   -2.3750 H   0  0  0  0  0  0
    3.4670    1.0990   -1.0500 C   0  0  0  0  0  0
    2.0410    1.6400   -0.8740 C   0  0  2  0  0  0
    1.5820    1.0910    1.5640 C   0  0  0  0  0  0
    2.6650    1.0300    1.6960 H   0  0  0  0  0  0
    1.1240    0.3880    2.2670 H   0  0  0  0  0  0
    1.2940    2.0990    1.8890 H   0  0  0  0  0  0
    0.8950   -0.6950   -1.4040 H   0  0  0  0  0  0
    1.9460   -2.6230    0.0310 H   0  0  0  0  0  0
    4.0450    1.8700   -1.5790 H   0  0  0  0  0  0
    3.9810    0.9760   -0.0920 H   0  0  0  0  0  0
    1.5680    1.6850   -1.8640 H   0  0  0  0  0  0
    2.1580    2.9950   -0.4290 O   0  0  0  0  0  0
    1.2710    3.3920   -0.4460 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 19  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
 15 18  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 24 28  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  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
 34 42  1  0  0  0
 34 43  1  0  0  0
 35 44  1  0  0  0
 35 45  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
298

> <s_m_entry_name>
CamMedNP_druglike.298

> <i_qp_#stars>
2

> <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>
-1

> <r_qp_mol_MW>
   256.384

> <r_qp_dipole>
     5.713

> <r_qp_SASA>
   463.624

> <r_qp_FOSA>
   376.049

> <r_qp_FISA>
    87.575

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   869.059

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.150

> <r_qp_dip^2/V>
   0.0375610

> <r_qp_ACxDN^.5/SA>
   0.0155040

> <r_qp_glob>
   0.9499450

> <r_qp_QPpolrz>
    26.057

> <r_qp_QPlogPC16>
     8.134

> <r_qp_QPlogPoct>
    15.103

> <r_qp_QPlogPw>
     9.030

> <r_qp_QPlogPo/w>
     2.126

> <r_qp_QPlogS>
    -2.524

> <r_qp_CIQPlogS>
    -2.314

> <r_qp_QPlogHERG>
    -2.342

> <r_qp_QPPCaco>
  1463.617

> <r_qp_QPlogBB>
    -0.325

> <r_qp_QPPMDCK>
   746.720

> <r_qp_QPlogKp>
    -2.749

> <r_qp_IP(eV)>
    10.756

> <r_qp_EA(eV)>
    -2.468

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.021

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.048

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.483

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
5

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
1.36682

$$$$
UB_MBA_48b.mol2
                    3D
 Structure written by MMmdl.
 46 47  0  0  1  0            999 V2000
    1.1850    0.9140    0.0430 C   0  0  1  0  0  0
   -0.2670    1.4210   -0.0450 C   0  0  0  0  0  0
   -0.5760    1.5980   -1.0810 H   0  0  0  0  0  0
   -0.4330    2.3490    0.5110 H   0  0  0  0  0  0
   -1.0980    0.2740    0.5100 C   0  0  0  0  0  0
   -2.1350    0.3720    0.1780 H   0  0  0  0  0  0
   -1.1160    0.3080    1.6060 H   0  0  0  0  0  0
   -1.2840   -1.7520   -1.0170 C   0  0  0  0  0  0
   -0.5970   -2.8980   -1.7640 C   0  0  0  0  0  0
   -1.2760   -3.3270   -2.5100 H   0  0  0  0  0  0
   -0.3130   -3.7060   -1.0830 H   0  0  0  0  0  0
    0.2880   -2.5590   -2.3070 H   0  0  0  0  0  0
   -1.5900   -1.0170   -1.7740 H   0  0  0  0  0  0
   -2.5580   -2.3150   -0.3650 C   0  0  0  0  0  0
   -3.1650   -1.5340    0.1010 H   0  0  0  0  0  0
   -2.3110   -3.0520    0.4070 H   0  0  0  0  0  0
   -3.1900   -2.8090   -1.1120 H   0  0  0  0  0  0
   -0.3920   -1.0210    0.0370 C   0  0  1  0  0  0
   -0.2660   -1.6780    0.9070 H   0  0  0  0  0  0
    1.0110   -0.5510   -0.4870 C   0  0  2  0  0  0
    2.2050   -1.4590   -0.1110 C   0  0  2  0  0  0
    2.5420   -1.2230    0.9000 H   0  0  0  0  0  0
    3.1770   -2.4050   -2.0920 O   0  0  0  0  0  0
    2.5900   -2.0220   -2.7700 H   0  0  0  0  0  0
    3.4160   -1.3900   -1.0840 C   0  0  2  0  0  0
    4.6860   -1.8500   -0.3480 C   0  0  0  0  0  0
    4.9650   -1.1560    0.4520 H   0  0  0  0  0  0
    5.5310   -1.9380   -1.0410 H   0  0  0  0  0  0
    4.5510   -2.8450    0.0920 H   0  0  0  0  0  0
    3.6700   -0.0570   -1.8080 C   0  0  0  0  0  0
    3.0130    0.0290   -2.6820 H   0  0  0  0  0  0
    4.6760   -0.0960   -2.2500 H   0  0  0  0  0  0
    3.5760    1.2100   -0.9570 C   0  0  0  0  0  0
    2.1520    1.7740   -0.8120 C   0  0  1  0  0  0
    1.6310    1.0000    1.5280 C   0  0  0  0  0  0
    2.6910    0.7730    1.6660 H   0  0  0  0  0  0
    1.0740    0.3120    2.1720 H   0  0  0  0  0  0
    1.4760    2.0130    1.9190 H   0  0  0  0  0  0
    0.9340   -0.5120   -1.5820 H   0  0  0  0  0  0
    1.8050   -2.8350   -0.0390 O   0  0  0  0  0  0
    2.1990   -3.2490   -0.8400 H   0  0  0  0  0  0
    4.1660    1.9770   -1.4800 H   0  0  0  0  0  0
    4.0620    1.0710    0.0120 H   0  0  0  0  0  0
    1.6390    1.9730   -2.1300 O   0  0  0  0  0  0
    0.9800    2.6860   -2.0870 H   0  0  0  0  0  0
    2.2370    2.7700   -0.3580 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 18  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  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
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 40  1  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
 33 34  1  0  0  0
 33 42  1  0  0  0
 33 43  1  0  0  0
 34 44  1  0  0  0
 34 46  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
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
299

> <s_m_entry_name>
CamMedNP_druglike.299

> <i_qp_#stars>
2

> <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>
-1

> <r_qp_mol_MW>
   256.384

> <r_qp_dipole>
     3.779

> <r_qp_SASA>
   475.695

> <r_qp_FOSA>
   398.285

> <r_qp_FISA>
    77.410

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   868.690

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.150

> <r_qp_dip^2/V>
   0.0164420

> <r_qp_ACxDN^.5/SA>
   0.0151110

> <r_qp_glob>
   0.9255780

> <r_qp_QPpolrz>
    26.043

> <r_qp_QPlogPC16>
     7.879

> <r_qp_QPlogPoct>
    14.697

> <r_qp_QPlogPw>
     8.990

> <r_qp_QPlogPo/w>
     2.176

> <r_qp_QPlogS>
    -2.713

> <r_qp_CIQPlogS>
    -2.314

> <r_qp_QPlogHERG>
    -2.736

> <r_qp_QPPCaco>
  1827.362

> <r_qp_QPlogBB>
    -0.280

> <r_qp_QPPMDCK>
   949.186

> <r_qp_QPlogKp>
    -2.562

> <r_qp_IP(eV)>
    10.588

> <r_qp_EA(eV)>
    -2.707

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.039

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.857

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
5

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
1.360337

$$$$
ETS_UY_014
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    1.5200    1.7460    0.5780 C   0  0  0  0  0  0
    0.4420    2.2670    1.3150 C   0  0  0  0  0  0
    0.6200    2.6790    2.6180 O   0  0  0  0  0  0
    1.5740    2.5210    2.8430 H   0  0  0  0  0  0
   -0.8340    2.3780    0.7430 C   0  0  0  0  0  0
   -1.9700    2.9140    1.4800 C   0  0  0  0  0  0
   -1.8380    3.2440    2.5050 H   0  0  0  0  0  0
   -3.1530    2.9840    0.8650 C   0  0  0  0  0  0
   -4.0060    3.3820    1.4080 H   0  0  0  0  0  0
   -3.3720    2.5340   -0.5600 C   0  0  0  0  0  0
   -4.4190    1.4130   -0.5810 C   0  0  0  0  0  0
   -5.3720    1.7320   -0.1450 H   0  0  0  0  0  0
   -4.0640    0.5360   -0.0260 H   0  0  0  0  0  0
   -4.6060    1.0730   -1.6060 H   0  0  0  0  0  0
   -3.8690    3.7200   -1.3940 C   0  0  0  0  0  0
   -3.1160    4.5170   -1.4280 H   0  0  0  0  0  0
   -4.7980    4.1430   -0.9960 H   0  0  0  0  0  0
   -4.0460    3.4200   -2.4340 H   0  0  0  0  0  0
   -1.0180    1.9590   -0.5780 C   0  0  0  0  0  0
   -2.2110    2.0170   -1.2420 O   0  0  0  0  0  0
    0.0530    1.4390   -1.3120 C   0  0  0  0  0  0
   -0.1120    1.1180   -2.3380 H   0  0  0  0  0  0
    1.3200    1.3340   -0.7310 C   0  0  0  0  0  0
    2.4350    0.7840   -1.5080 C   0  0  0  0  0  0
    2.2590    0.4200   -2.6650 O   0  0  0  0  0  0
    3.7670    0.6730   -0.8870 C   0  0  0  0  0  0
    3.9920    1.0940    0.4210 C   0  0  0  0  0  0
    2.8580    1.6380    1.1950 C   0  0  0  0  0  0
    2.9460    2.0180    2.3600 O   0  0  0  0  0  0
    4.8080    0.1160   -1.6440 C   0  0  0  0  0  0
    4.5950   -0.2180   -2.6600 H   0  0  0  0  0  0
    6.1050   -0.0360   -1.1200 C   0  0  0  0  0  0
    7.1700   -0.7000   -1.9710 C   0  0  0  0  0  0
    6.5710   -1.5430   -2.9680 O   0  0  0  0  0  0
    7.7970   -1.3440   -1.3440 H   0  0  0  0  0  0
    7.7680    0.0770   -2.4630 H   0  0  0  0  0  0
    6.3540    0.4530    0.1760 C   0  0  0  0  0  0
    5.2880    0.9800    0.9500 C   0  0  0  0  0  0
    5.5160    1.3900    2.2440 O   0  0  0  0  0  0
    6.4100    1.0890    2.5350 H   0  0  0  0  0  0
    7.6880    0.4500    0.8100 C   0  0  0  0  0  0
    8.6940    0.5480   -0.0880 O   0  0  0  0  0  0
   10.0030    0.6050    0.4850 C   0  0  0  0  0  0
   10.7290    0.6510   -0.3320 H   0  0  0  0  0  0
   10.2010   -0.2940    1.0770 H   0  0  0  0  0  0
   10.1100    1.5050    1.0980 H   0  0  0  0  0  0
    7.7950    0.4560    2.0320 O   0  0  0  0  0  0
    7.4600   -2.1300   -3.8130 C   0  0  0  0  0  0
    6.7340   -2.9780   -4.8110 C   0  0  0  0  0  0
    7.4580   -3.4400   -5.4880 H   0  0  0  0  0  0
    6.0540   -2.3570   -5.4000 H   0  0  0  0  0  0
    6.1850   -3.7690   -4.2950 H   0  0  0  0  0  0
    8.6750   -1.9940   -3.7740 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  1 28  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 19  2  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 15  1  0  0  0
 10 20  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
 15 18  1  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  2  0  0  0
 24 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 38  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 34 48  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 47  2  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 48 49  1  0  0  0
 48 53  2  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
M  END
> <s_m_entry_id>
300

> <s_m_entry_name>
CamMedNP_druglike.300

> <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>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   452.417

> <r_qp_dipole>
     3.356

> <r_qp_SASA>
   737.516

> <r_qp_FOSA>
   356.024

> <r_qp_FISA>
   228.304

> <r_qp_PISA>
   153.188

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1315.595

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.250

> <r_qp_dip^2/V>
   0.0085610

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7873030

> <r_qp_QPpolrz>
    44.749

> <r_qp_QPlogPC16>
    13.217

> <r_qp_QPlogPoct>
    19.618

> <r_qp_QPlogPw>
    11.112

> <r_qp_QPlogPo/w>
     2.460

> <r_qp_QPlogS>
    -5.059

> <r_qp_CIQPlogS>
    -5.868

> <r_qp_QPlogHERG>
    -5.704

> <r_qp_QPPCaco>
    67.748

> <r_qp_QPlogBB>
    -2.193

> <r_qp_QPPMDCK>
    26.958

> <r_qp_QPlogKp>
    -4.707

> <r_qp_IP(eV)>
     9.029

> <r_qp_EA(eV)>
     1.859

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.018

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    74.116

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   159.074

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
7.7e-05

$$$$
PTA_UDS_183
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    1.5680    0.4230   -0.3770 C   0  0  0  0  0  0
    0.3380    1.0410   -0.6630 C   0  0  0  0  0  0
    0.3970    2.1210   -1.5080 O   0  0  0  0  0  0
   -0.4740    3.2000   -1.1890 C   0  0  0  0  0  0
   -0.0190    4.1170   -1.5770 H   0  0  0  0  0  0
   -0.6060    3.3290   -0.1090 H   0  0  0  0  0  0
   -1.4360    3.0760   -1.6940 H   0  0  0  0  0  0
   -0.8350    0.4940   -0.1360 C   0  0  0  0  0  0
   -2.0530    1.0290   -0.4500 O   0  0  0  0  0  0
   -2.7640    0.4840   -0.0720 H   0  0  0  0  0  0
   -0.7780   -0.6230    0.7000 C   0  0  0  0  0  0
   -1.6910   -1.0370    1.1180 H   0  0  0  0  0  0
    0.4560   -1.2120    0.9930 C   0  0  0  0  0  0
    0.4840   -2.2950    1.8250 O   0  0  0  0  0  0
   -0.4150   -2.5470    2.0910 H   0  0  0  0  0  0
    1.6390   -0.7000    0.4480 C   0  0  0  0  0  0
    2.9640   -1.2970    0.6990 C   0  0  0  0  0  0
    3.1040   -2.3470    1.3150 O   0  0  0  0  0  0
    4.1480   -0.5760    0.1520 C   0  0  0  0  0  0
    5.4280   -1.0410    0.4080 O   0  0  0  0  0  0
    5.7370   -1.0620    1.8000 C   0  0  0  0  0  0
    6.8260   -1.0940    1.8990 H   0  0  0  0  0  0
    5.3340   -1.9590    2.2780 H   0  0  0  0  0  0
    5.3780   -0.1600    2.3100 H   0  0  0  0  0  0
    3.9260    0.4800   -0.6440 C   0  0  0  0  0  0
    5.0150    1.2480   -1.2760 C   0  0  0  0  0  0
    2.6820    0.9900   -0.9450 O   0  0  0  0  0  0
    5.9550    0.6210   -2.1090 C   0  0  0  0  0  0
    5.8740   -0.4510   -2.2630 H   0  0  0  0  0  0
    6.9620    1.3630   -2.7300 C   0  0  0  0  0  0
    7.9170    0.8430   -3.5640 O   0  0  0  0  0  0
    7.8880   -0.5580   -3.8030 C   0  0  0  0  0  0
    8.7170   -0.7990   -4.4760 H   0  0  0  0  0  0
    6.9590   -0.8550   -4.3000 H   0  0  0  0  0  0
    8.0410   -1.1200   -2.8760 H   0  0  0  0  0  0
    7.0230    2.7490   -2.5020 C   0  0  0  0  0  0
    7.9870    3.4970   -3.1440 O   0  0  0  0  0  0
    9.1540    3.5820   -2.3280 C   0  0  0  0  0  0
    9.8950    4.1820   -2.8660 H   0  0  0  0  0  0
    9.5890    2.5930   -2.1460 H   0  0  0  0  0  0
    8.9420    4.0830   -1.3770 H   0  0  0  0  0  0
    6.0760    3.4000   -1.6950 C   0  0  0  0  0  0
    6.2180    4.7580   -1.5660 O   0  0  0  0  0  0
    5.2100    5.4520   -0.8420 C   0  0  0  0  0  0
    5.4460    6.5200   -0.8820 H   0  0  0  0  0  0
    5.2060    5.1530    0.2110 H   0  0  0  0  0  0
    4.2240    5.3130   -1.2990 H   0  0  0  0  0  0
    5.0790    2.6380   -1.0820 C   0  0  0  0  0  0
    4.3320    3.1030   -0.4450 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  1 27  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 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  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
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 25  2  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  1  0  0  0
 26 28  2  0  0  0
 26 48  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 48  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
M  END
> <s_m_entry_id>
301

> <s_m_entry_name>
CamMedNP_druglike.301

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   404.373

> <r_qp_dipole>
     7.056

> <r_qp_SASA>
   641.290

> <r_qp_FOSA>
   416.397

> <r_qp_FISA>
   112.454

> <r_qp_PISA>
   112.439

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.438

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0425790

> <r_qp_ACxDN^.5/SA>
   0.0105260

> <r_qp_glob>
   0.8370710

> <r_qp_QPpolrz>
    37.226

> <r_qp_QPlogPC16>
    10.895

> <r_qp_QPlogPoct>
    17.549

> <r_qp_QPlogPw>
     9.361

> <r_qp_QPlogPo/w>
     3.158

> <r_qp_QPlogS>
    -4.346

> <r_qp_CIQPlogS>
    -5.692

> <r_qp_QPlogHERG>
    -4.705

> <r_qp_QPPCaco>
   850.161

> <r_qp_QPlogBB>
    -0.928

> <r_qp_QPPMDCK>
   415.097

> <r_qp_QPlogKp>
    -2.524

> <r_qp_IP(eV)>
     8.905

> <r_qp_EA(eV)>
     0.649

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.182

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   108.574

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.05453

$$$$
PTA_UDS_293
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    1.5320    0.6010   -0.2340 C   0  0  0  0  0  0
    0.3370    1.3110   -0.4070 C   0  0  0  0  0  0
    0.1840    2.4840   -1.1050 O   0  0  0  0  0  0
    0.8330    2.5190   -2.3750 C   0  0  0  0  0  0
    0.2610    3.1930   -3.0200 H   0  0  0  0  0  0
    0.8600    1.5380   -2.8610 H   0  0  0  0  0  0
    1.8390    2.9360   -2.2740 H   0  0  0  0  0  0
   -0.8210    0.8560    0.2260 C   0  0  0  0  0  0
   -1.9900    1.5570    0.1060 O   0  0  0  0  0  0
   -1.7660    2.3450   -0.4300 H   0  0  0  0  0  0
   -0.8240   -0.3060    0.9820 C   0  0  0  0  0  0
   -1.7480   -0.6270    1.4550 H   0  0  0  0  0  0
    0.3620   -1.0280    1.1220 C   0  0  0  0  0  0
    0.3510   -2.1600    1.8860 O   0  0  0  0  0  0
   -0.5500   -2.3460    2.1980 H   0  0  0  0  0  0
    1.5460   -0.5820    0.5150 C   0  0  0  0  0  0
    2.8210   -1.3140    0.6330 C   0  0  0  0  0  0
    2.8850   -2.4490    1.0900 O   0  0  0  0  0  0
    4.0470   -0.6220    0.1460 C   0  0  0  0  0  0
    5.3010   -1.1780    0.3490 O   0  0  0  0  0  0
    5.5720   -1.4760    1.7160 C   0  0  0  0  0  0
    6.6580   -1.5180    1.8380 H   0  0  0  0  0  0
    5.1700   -2.4560    1.9880 H   0  0  0  0  0  0
    5.1870   -0.7000    2.3880 H   0  0  0  0  0  0
    3.8850    0.5150   -0.5470 C   0  0  0  0  0  0
    5.0160    1.2720   -1.1150 C   0  0  0  0  0  0
    2.6700    1.1210   -0.7900 O   0  0  0  0  0  0
    5.9300    0.6660   -1.9910 C   0  0  0  0  0  0
    5.7940   -0.3840   -2.2330 H   0  0  0  0  0  0
    6.9850    1.4000   -2.5410 C   0  0  0  0  0  0
    7.9230    0.8970   -3.4060 O   0  0  0  0  0  0
    7.8010   -0.4690   -3.7830 C   0  0  0  0  0  0
    8.6180   -0.6980   -4.4740 H   0  0  0  0  0  0
    6.8590   -0.6520   -4.3100 H   0  0  0  0  0  0
    7.9060   -1.1290   -2.9150 H   0  0  0  0  0  0
    7.1190    2.7560   -2.1990 C   0  0  0  0  0  0
    8.1340    3.4990   -2.7660 O   0  0  0  0  0  0
    9.2920    3.4500   -1.9340 C   0  0  0  0  0  0
   10.0720    4.0510   -2.4120 H   0  0  0  0  0  0
    9.6690    2.4270   -1.8320 H   0  0  0  0  0  0
    9.0930    3.8810   -0.9460 H   0  0  0  0  0  0
    6.1960    3.3910   -1.3500 C   0  0  0  0  0  0
    6.4050    4.7250   -1.1120 O   0  0  0  0  0  0
    5.4390    5.4060   -0.3220 C   0  0  0  0  0  0
    5.7330    6.4580   -0.2680 H   0  0  0  0  0  0
    5.4210    5.0150    0.7010 H   0  0  0  0  0  0
    4.4460    5.3620   -0.7820 H   0  0  0  0  0  0
    5.1530    2.6370   -0.8080 C   0  0  0  0  0  0
    4.4270    3.0880   -0.1380 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  1 27  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 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  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
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 25  2  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  1  0  0  0
 26 28  2  0  0  0
 26 48  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 48  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
M  END
> <s_m_entry_id>
302

> <s_m_entry_name>
CamMedNP_druglike.302

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   404.373

> <r_qp_dipole>
     2.842

> <r_qp_SASA>
   644.899

> <r_qp_FOSA>
   415.684

> <r_qp_FISA>
   123.775

> <r_qp_PISA>
   105.441

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1168.569

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0069110

> <r_qp_ACxDN^.5/SA>
   0.0104670

> <r_qp_glob>
   0.8319740

> <r_qp_QPpolrz>
    37.124

> <r_qp_QPlogPC16>
    10.915

> <r_qp_QPlogPoct>
    17.049

> <r_qp_QPlogPw>
     9.399

> <r_qp_QPlogPo/w>
     3.063

> <r_qp_QPlogS>
    -4.409

> <r_qp_CIQPlogS>
    -5.692

> <r_qp_QPlogHERG>
    -4.754

> <r_qp_QPPCaco>
   663.964

> <r_qp_QPlogBB>
    -1.051

> <r_qp_QPPMDCK>
   317.768

> <r_qp_QPlogKp>
    -2.757

> <r_qp_IP(eV)>
     9.027

> <r_qp_EA(eV)>
     0.707

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.177

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.390

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   108.696

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.027595

$$$$
LBS_UY_130
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    1.4300    0.5610   -0.2000 C   0  0  0  0  0  0
    0.1760    1.0890   -0.5180 C   0  0  0  0  0  0
    0.0590    2.2840   -1.1790 O   0  0  0  0  0  0
   -0.1920    3.3440   -0.2550 C   0  0  0  0  0  0
   -0.1470    4.2870   -0.8080 H   0  0  0  0  0  0
    0.5650    3.3780    0.5360 H   0  0  0  0  0  0
   -1.1920    3.2580    0.1830 H   0  0  0  0  0  0
   -0.9860    0.3480   -0.2360 C   0  0  0  0  0  0
   -2.2150    0.8800   -0.5540 O   0  0  0  0  0  0
   -2.6030    0.4650   -1.8640 C   0  0  0  0  0  0
   -3.5830    0.9020   -2.0760 H   0  0  0  0  0  0
   -2.6990   -0.6250   -1.9260 H   0  0  0  0  0  0
   -1.9000    0.8270   -2.6210 H   0  0  0  0  0  0
   -0.9180   -0.8830    0.4360 C   0  0  0  0  0  0
   -2.1170   -1.5030    0.6760 O   0  0  0  0  0  0
   -2.2090   -2.2550    1.8800 C   0  0  0  0  0  0
   -3.2670   -2.3010    2.1600 H   0  0  0  0  0  0
   -1.6720   -1.7830    2.7100 H   0  0  0  0  0  0
   -1.8700   -3.2820    1.7180 H   0  0  0  0  0  0
    0.3440   -1.3990    0.7450 C   0  0  0  0  0  0
    0.4730   -2.6320    1.3320 O   0  0  0  0  0  0
    1.4260   -2.8120    1.4340 H   0  0  0  0  0  0
    1.5120   -0.6820    0.4310 C   0  0  0  0  0  0
    2.6970   -1.2940    0.7810 O   0  0  0  0  0  0
    3.8750   -0.6520    0.4930 C   0  0  0  0  0  0
    3.9390    0.5850   -0.1320 C   0  0  0  0  0  0
    2.6880    1.2520   -0.4990 C   0  0  0  0  0  0
    2.7690    2.3580   -1.0280 O   0  0  0  0  0  0
    5.0520   -1.3090    0.8690 C   0  0  0  0  0  0
    4.9670   -2.2730    1.3610 H   0  0  0  0  0  0
    6.3000   -0.7260    0.6160 C   0  0  0  0  0  0
    7.5070   -1.2820    0.9500 O   0  0  0  0  0  0
    7.4920   -2.5120    1.6620 C   0  0  0  0  0  0
    8.5290   -2.7900    1.8710 H   0  0  0  0  0  0
    7.0490   -3.3100    1.0580 H   0  0  0  0  0  0
    6.9760   -2.4080    2.6220 H   0  0  0  0  0  0
    6.3520    0.5180   -0.0370 C   0  0  0  0  0  0
    7.5680    1.1210   -0.2560 O   0  0  0  0  0  0
    8.0470    0.7900   -1.5590 C   0  0  0  0  0  0
    9.0270    1.2610   -1.6840 H   0  0  0  0  0  0
    7.3840    1.1790   -2.3400 H   0  0  0  0  0  0
    8.1760   -0.2920   -1.6750 H   0  0  0  0  0  0
    5.1740    1.1800   -0.3980 C   0  0  0  0  0  0
    5.2510    2.4070   -1.0100 O   0  0  0  0  0  0
    4.3220    2.7110   -1.1730 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  1 27  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 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
 14 20  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
 20 21  1  0  0  0
 20 23  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 43  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 43  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
303

> <s_m_entry_name>
CamMedNP_druglike.303

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   378.335

> <r_qp_dipole>
     6.052

> <r_qp_SASA>
   590.491

> <r_qp_FOSA>
   425.061

> <r_qp_FISA>
    91.162

> <r_qp_PISA>
    74.268

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1059.400

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0345760

> <r_qp_ACxDN^.5/SA>
   0.0114310

> <r_qp_glob>
   0.8511230

> <r_qp_QPpolrz>
    32.458

> <r_qp_QPlogPC16>
     9.467

> <r_qp_QPlogPoct>
    15.617

> <r_qp_QPlogPw>
     8.835

> <r_qp_QPlogPo/w>
     2.583

> <r_qp_QPlogS>
    -3.474

> <r_qp_CIQPlogS>
    -5.048

> <r_qp_QPlogHERG>
    -4.295

> <r_qp_QPPCaco>
  1353.359

> <r_qp_QPlogBB>
    -0.697

> <r_qp_QPPMDCK>
   686.107

> <r_qp_QPlogKp>
    -2.266

> <r_qp_IP(eV)>
     9.079

> <r_qp_EA(eV)>
     1.078

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.098

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.117

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.688339

$$$$
LBS_UY_219_1
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    1.2070    0.7150    0.3730 C   0  0  0  0  0  0
   -0.0430    1.3000    0.6100 C   0  0  0  0  0  0
   -0.1550    2.6550    0.8070 O   0  0  0  0  0  0
   -0.5520    3.3120   -0.3980 C   0  0  0  0  0  0
   -0.3480    4.3800   -0.2780 H   0  0  0  0  0  0
   -1.6260    3.1900   -0.5670 H   0  0  0  0  0  0
    0.0070    2.9550   -1.2700 H   0  0  0  0  0  0
   -1.1910    0.4950    0.7470 C   0  0  0  0  0  0
   -2.3640    1.1410    1.0630 O   0  0  0  0  0  0
   -3.4210    0.8780    0.1430 C   0  0  0  0  0  0
   -4.0300    1.7840    0.0690 H   0  0  0  0  0  0
   -4.0630    0.0790    0.5240 H   0  0  0  0  0  0
   -3.0600    0.6360   -0.8640 H   0  0  0  0  0  0
   -1.0990   -0.9030    0.6380 C   0  0  0  0  0  0
   -2.2420   -1.6250    0.8620 O   0  0  0  0  0  0
   -2.4390   -2.7470    0.0060 C   0  0  0  0  0  0
   -3.5180   -2.9040   -0.0880 H   0  0  0  0  0  0
   -2.0170   -3.6490    0.4580 H   0  0  0  0  0  0
   -2.0410   -2.5840   -1.0020 H   0  0  0  0  0  0
    0.1590   -1.4730    0.4120 C   0  0  0  0  0  0
    0.3090   -2.8360    0.3600 O   0  0  0  0  0  0
    1.2580   -3.0230    0.2360 H   0  0  0  0  0  0
    1.3030   -0.6710    0.2810 C   0  0  0  0  0  0
    2.4840   -1.3440    0.0760 O   0  0  0  0  0  0
    3.6560   -0.6330    0.1370 C   0  0  0  0  0  0
    3.7160    0.7540    0.2150 C   0  0  0  0  0  0
    2.4460    1.4950    0.2100 C   0  0  0  0  0  0
    2.4130    2.7050    0.0320 O   0  0  0  0  0  0
    4.8290   -1.4020    0.1170 C   0  0  0  0  0  0
    4.7240   -2.4820    0.0640 H   0  0  0  0  0  0
    6.0870   -0.7940    0.1810 C   0  0  0  0  0  0
    7.2690   -1.4820    0.2200 O   0  0  0  0  0  0
    7.2180   -2.9030    0.1920 C   0  0  0  0  0  0
    8.2470   -3.2740    0.2350 H   0  0  0  0  0  0
    6.7750   -3.2640   -0.7420 H   0  0  0  0  0  0
    6.6860   -3.2970    1.0630 H   0  0  0  0  0  0
    6.1490    0.6060    0.2410 C   0  0  0  0  0  0
    7.2950    1.3650    0.3240 O   0  0  0  0  0  0
    8.3650    0.9410   -0.5170 C   0  0  0  0  0  0
    8.9660    1.8240   -0.7560 H   0  0  0  0  0  0
    8.0150    0.5150   -1.4640 H   0  0  0  0  0  0
    9.0140    0.2410    0.0170 H   0  0  0  0  0  0
    4.9650    1.3650    0.2830 C   0  0  0  0  0  0
    5.0920    2.7250    0.4020 O   0  0  0  0  0  0
    6.0510    2.8960    0.4590 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  1 27  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 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
 14 20  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
 20 21  1  0  0  0
 20 23  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 43  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 43  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
304

> <s_m_entry_name>
CamMedNP_druglike.304

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   378.335

> <r_qp_dipole>
     8.702

> <r_qp_SASA>
   572.299

> <r_qp_FOSA>
   389.880

> <r_qp_FISA>
    98.526

> <r_qp_PISA>
    83.892

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1043.721

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0725550

> <r_qp_ACxDN^.5/SA>
   0.0117940

> <r_qp_glob>
   0.8694910

> <r_qp_QPpolrz>
    31.922

> <r_qp_QPlogPC16>
     9.494

> <r_qp_QPlogPoct>
    16.058

> <r_qp_QPlogPw>
     8.906

> <r_qp_QPlogPo/w>
     2.457

> <r_qp_QPlogS>
    -3.166

> <r_qp_CIQPlogS>
    -5.048

> <r_qp_QPlogHERG>
    -4.044

> <r_qp_QPPCaco>
  1152.332

> <r_qp_QPlogBB>
    -0.727

> <r_qp_QPPMDCK>
   576.645

> <r_qp_QPlogKp>
    -2.368

> <r_qp_IP(eV)>
     8.879

> <r_qp_EA(eV)>
     0.704

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.128

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.127

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.167

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
1.107632

$$$$
UB_AYI_007
                    3D
 Structure written by MMmdl.
 56 62  0  0  1  0            999 V2000
    0.6900    0.1230    0.0130 C   0  0  0  0  0  0
   -0.5910    0.6050    0.2860 C   0  0  0  0  0  0
   -0.7320    1.5510    0.8030 H   0  0  0  0  0  0
   -1.7070   -0.1310   -0.1200 C   0  0  0  0  0  0
   -2.6900    0.2720    0.1020 H   0  0  0  0  0  0
   -1.5390   -1.3410   -0.7990 C   0  0  0  0  0  0
   -2.5500   -2.1510   -1.2600 O   0  0  0  0  0  0
   -3.8820   -1.7260   -0.9920 C   0  0  0  0  0  0
   -4.5610   -2.4780   -1.4060 H   0  0  0  0  0  0
   -4.0980   -0.7740   -1.4860 H   0  0  0  0  0  0
   -4.0690   -1.6670    0.0860 H   0  0  0  0  0  0
   -0.1410   -2.9840   -1.7760 O   0  0  0  0  0  0
   -1.0580   -3.2840   -1.9280 H   0  0  0  0  0  0
   -0.2430   -1.8190   -1.0710 C   0  0  0  0  0  0
    0.8680   -1.0970   -0.6500 C   0  0  0  0  0  0
    2.2420   -1.3460   -0.7950 N   0  0  0  0  0  0
    3.0180   -0.2280   -0.2080 C   0  0  2  0  0  0
    3.5860   -0.7130    0.5940 H   0  0  0  0  0  0
    2.0160    0.7820    0.4010 C   0  0  1  0  0  0
    3.3360    1.5300    2.5390 C   0  0  0  0  0  0
    4.5470    0.8780    2.0480 N   0  0  0  0  0  0
    5.0810   -0.0880    3.0070 C   0  0  0  0  0  0
    5.9100   -0.6510    2.5640 H   0  0  0  0  0  0
    4.3170   -0.8230    3.2840 H   0  0  0  0  0  0
    5.4400    0.3990    3.9210 H   0  0  0  0  0  0
    5.5670    1.8000    1.5640 C   0  0  0  0  0  0
    5.3240    2.8500    1.7610 H   0  0  0  0  0  0
    6.5230    1.6410    2.0820 H   0  0  0  0  0  0
    3.2870    1.5140    3.6360 H   0  0  0  0  0  0
    3.2940    2.5920    2.2730 H   0  0  0  0  0  0
    2.0080   -0.1690    2.3730 H   0  0  0  0  0  0
    1.2210    1.3930    2.3450 H   0  0  0  0  0  0
    2.8980   -2.4270   -1.3590 C   0  0  0  0  0  0
    2.4500   -3.5180   -1.6720 O   0  0  0  0  0  0
    4.3440   -2.1720   -1.6030 C   0  0  0  0  0  0
    4.9400   -3.0500   -1.8300 H   0  0  0  0  0  0
    6.2520   -0.9000   -1.8440 O   0  0  0  0  0  0
    4.6000    1.6550   -0.9040 C   0  0  1  0  0  0
    5.0320    2.0610   -1.8320 H   0  0  0  0  0  0
    7.0060    0.3020   -1.7970 C   0  0  0  0  0  0
    8.0390    0.0420   -2.0510 H   0  0  0  0  0  0
    6.9930    0.8820   -0.4240 C   0  0  2  0  0  0
    7.6280    0.3600    0.2770 H   0  0  0  0  0  0
    6.6690    0.9850   -2.5840 H   0  0  0  0  0  0
    5.7580    1.5940    0.0770 C   0  0  2  0  0  0
    6.9290    2.3080   -0.3910 O   0  0  0  0  0  0
    4.8880   -0.9420   -1.6080 C   0  0  0  0  0  0
    4.0040    0.2820   -1.2890 C   0  0  1  0  0  0
    3.2560    0.5740   -2.4970 O   0  0  0  0  0  0
    2.6770   -0.1870   -2.6880 H   0  0  0  0  0  0
    3.5270    2.7040   -0.5880 C   0  0  0  0  0  0
    3.8670    3.4310    0.1550 H   0  0  0  0  0  0
    2.1610    2.1890   -0.1750 C   0  0  0  0  0  0
    2.0910    0.8450    1.9570 C   0  0  0  0  0  0
    3.3420    3.2800   -1.5070 H   0  0  0  0  0  0
    1.2060    2.9730   -0.2030 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 14  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  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 48  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 20 30  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 45  1  0  0  0
 31 54  1  0  0  0
 32 54  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 47  2  0  0  0
 37 40  1  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 48  1  0  0  0
 38 51  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 44  1  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
 45 46  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 55  1  0  0  0
 53 56  2  0  0  0
M  END
> <s_m_entry_id>
305

> <s_m_entry_name>
CamMedNP_druglike.305

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   440.452

> <r_qp_dipole>
     5.755

> <r_qp_SASA>
   553.542

> <r_qp_FOSA>
   322.316

> <r_qp_FISA>
   132.956

> <r_qp_PISA>
    98.270

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.162

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
    12.000

> <r_qp_dip^2/V>
   0.0299990

> <r_qp_ACxDN^.5/SA>
   0.0306580

> <r_qp_glob>
   0.9333320

> <r_qp_QPpolrz>
    37.047

> <r_qp_QPlogPC16>
    10.870

> <r_qp_QPlogPoct>
    22.109

> <r_qp_QPlogPw>
    16.711

> <r_qp_QPlogPo/w>
     0.083

> <r_qp_QPlogS>
    -0.977

> <r_qp_CIQPlogS>
    -2.592

> <r_qp_QPlogHERG>
    -3.806

> <r_qp_QPPCaco>
   135.513

> <r_qp_QPlogBB>
    -0.236

> <r_qp_QPPMDCK>
    63.096

> <r_qp_QPlogKp>
    -5.398

> <r_qp_IP(eV)>
     8.496

> <r_qp_EA(eV)>
     0.217

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.554

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    65.588

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   113.071

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
3

> <i_qp_#in56>
16

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.185575

$$$$
JDW_UD_117
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    1.0490    0.8510    0.2030 C   0  0  0  0  0  0
   -0.1560    1.4000   -0.2460 C   0  0  0  0  0  0
   -1.2830    0.5940   -0.4200 C   0  0  0  0  0  0
   -2.2040    1.0570   -0.7640 H   0  0  0  0  0  0
   -1.2170   -0.7790   -0.1580 C   0  0  0  0  0  0
   -2.3460   -1.5280   -0.3430 O   0  0  0  0  0  0
   -0.0180   -1.3540    0.2760 C   0  0  0  0  0  0
    1.1050   -0.5280    0.4460 C   0  0  0  0  0  0
    2.2190    1.7250    0.3440 C   0  0  0  0  0  0
    2.2840    2.5450   -0.3690 H   0  0  0  0  0  0
    3.1560    1.5740    1.2870 C   0  0  0  0  0  0
    3.1200    0.7890    2.0330 H   0  0  0  0  0  0
   -0.2330    2.4650   -0.4580 H   0  0  0  0  0  0
    0.2430   -2.6650    0.5720 O   0  0  0  0  0  0
   -0.8060   -3.6100    0.4370 C   0  0  0  0  0  0
   -0.4050   -4.5900    0.7140 H   0  0  0  0  0  0
   -1.1460   -3.6830   -0.6010 H   0  0  0  0  0  0
   -1.6290   -3.3930    1.1250 H   0  0  0  0  0  0
    2.0370   -0.9920    0.7630 H   0  0  0  0  0  0
   -3.0670   -0.9520   -0.6440 H   0  0  0  0  0  0
    4.2920    2.5120    1.3440 C   0  0  0  0  0  0
    5.1040    2.1130    2.3900 O   0  0  0  0  0  0
    6.2330    2.9190    2.5460 C   0  0  0  0  0  0
    4.4540    3.4560    0.5840 O   0  0  0  0  0  0
    7.4250    2.5400    1.9430 C   0  0  0  0  0  0
    7.4670    1.6530    1.3190 H   0  0  0  0  0  0
    8.5690    3.3130    2.1530 C   0  0  0  0  0  0
    8.5230    4.4520    2.9650 C   0  0  0  0  0  0
    7.3120    4.8240    3.5920 C   0  0  0  0  0  0
    7.1800    6.0240    4.4900 C   0  0  0  0  0  0
    7.8730    5.9510    5.3350 H   0  0  0  0  0  0
    6.1730    6.0990    4.9140 H   0  0  0  0  0  0
    7.3610    6.9460    3.9280 H   0  0  0  0  0  0
    6.1670    4.0370    3.3740 C   0  0  0  0  0  0
    5.2220    4.2910    3.8490 H   0  0  0  0  0  0
    9.6960    2.8650    1.5130 O   0  0  0  0  0  0
   10.8830    3.5080    1.7500 C   0  0  0  0  0  0
   11.0100    4.6530    2.5310 C   0  0  0  0  0  0
    9.7820    5.2140    3.1230 C   0  0  0  0  0  0
    9.7910    6.2840    3.7160 O   0  0  0  0  0  0
   12.0060    2.9370    1.1430 C   0  0  0  0  0  0
   11.8930    2.0440    0.5310 H   0  0  0  0  0  0
   13.2730    3.4960    1.3140 C   0  0  0  0  0  0
   14.2810    2.8370    0.6670 O   0  0  0  0  0  0
   15.5950    3.3640    0.8030 C   0  0  0  0  0  0
   16.2720    2.7270    0.2260 H   0  0  0  0  0  0
   15.9230    3.3400    1.8470 H   0  0  0  0  0  0
   15.6580    4.3770    0.3910 H   0  0  0  0  0  0
   13.4100    4.6370    2.1040 C   0  0  0  0  0  0
   14.3840    5.0890    2.2590 H   0  0  0  0  0  0
   12.2830    5.2110    2.7090 C   0  0  0  0  0  0
   12.4580    6.3210    3.4890 O   0  0  0  0  0  0
   13.3890    6.5960    3.4850 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2 13  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
  6 20  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 21  1  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
 21 22  1  0  0  0
 21 24  2  0  0  0
 22 23  1  0  0  0
 23 25  2  0  0  0
 23 34  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  2  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 39  1  0  0  0
 29 30  1  0  0  0
 29 34  2  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
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 51  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 43 49  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
306

> <s_m_entry_name>
CamMedNP_druglike.306

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   448.428

> <r_qp_dipole>
     2.060

> <r_qp_SASA>
   742.897

> <r_qp_FOSA>
   283.589

> <r_qp_FISA>
   144.653

> <r_qp_PISA>
   314.656

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1318.889

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.0032170

> <r_qp_ACxDN^.5/SA>
   0.0094230

> <r_qp_glob>
   0.7829040

> <r_qp_QPpolrz>
    44.496

> <r_qp_QPlogPC16>
    14.042

> <r_qp_QPlogPoct>
    19.962

> <r_qp_QPlogPw>
    11.226

> <r_qp_QPlogPo/w>
     3.976

> <r_qp_QPlogS>
    -5.868

> <r_qp_CIQPlogS>
    -6.725

> <r_qp_QPlogHERG>
    -6.545

> <r_qp_QPPCaco>
   420.878

> <r_qp_QPlogBB>
    -1.492

> <r_qp_QPPMDCK>
   194.137

> <r_qp_QPlogKp>
    -2.309

> <r_qp_IP(eV)>
     8.953

> <r_qp_EA(eV)>
     0.677

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.459

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   121.515

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.002985

$$$$
LBS_UY_214_1
                    3D
 Structure written by MMmdl.
 78 80  0  0  1  0            999 V2000
   -0.2950   -0.2810   -0.7360 C   0  0  0  0  0  0
    0.4220    0.4920   -0.4700 H   0  0  0  0  0  0
   -1.9780    0.8370    0.0080 H   0  0  0  0  0  0
   -2.8600   -3.0420   -1.6460 H   0  0  0  0  0  0
   -1.6480   -0.0810   -0.4690 C   0  0  0  0  0  0
   -2.5560   -1.1160   -0.6940 C   0  0  0  0  0  0
   -2.1550   -2.2620   -1.3780 C   0  0  0  0  0  0
   -0.7990   -2.4830   -1.6000 C   0  0  0  0  0  0
   -0.4790   -3.4360   -2.0130 H   0  0  0  0  0  0
    0.1400   -1.5300   -1.1920 C   0  0  0  0  0  0
    1.5570   -1.8690   -1.1810 C   0  0  0  0  0  0
    2.1520   -1.3130   -1.9030 H   0  0  0  0  0  0
    2.1450   -2.8610   -0.4960 C   0  0  0  0  0  0
    3.1670   -3.1050   -0.7890 H   0  0  0  0  0  0
    1.6670   -3.7280    0.4610 N   0  0  0  0  0  0
    2.0940   -4.6500    0.4490 H   0  0  0  0  0  0
    0.7400   -3.6560    1.4820 C   0  0  0  0  0  0
    0.3060   -2.2790    2.0340 C   0  0  1  0  0  0
    0.4970   -1.5010    1.3080 H   0  0  0  0  0  0
    0.4600   -4.7050    2.0750 O   0  0  0  0  0  0
   -1.1100   -2.0660    2.4700 N   0  0  0  0  0  0
   -1.3730   -0.9800    3.4250 C   0  0  0  0  0  0
   -2.3190   -1.1490    3.9390 H   0  0  0  0  0  0
   -1.4810   -0.0660    2.8280 H   0  0  0  0  0  0
   -0.3170   -0.7690    4.4990 C   0  0  0  0  0  0
   -0.3660   -1.5850    5.2290 H   0  0  0  0  0  0
   -0.5260    0.1580    5.0440 H   0  0  0  0  0  0
    1.0710   -0.7180    3.8990 C   0  0  0  0  0  0
    1.8160   -0.5790    4.6900 H   0  0  0  0  0  0
    1.1630    0.1300    3.2090 H   0  0  0  0  0  0
    1.3260   -2.0240    3.1720 C   0  0  0  0  0  0
    1.2910   -2.8480    3.8980 H   0  0  0  0  0  0
    2.3460   -2.0150    2.7670 H   0  0  0  0  0  0
   -2.1560   -2.7570    1.8360 C   0  0  0  0  0  0
   -3.6220   -2.2520    1.9890 C   0  0  1  0  0  0
   -4.3160   -2.1120    0.5880 C   0  0  1  0  0  0
   -5.8550   -1.8570    0.6160 C   0  0  0  0  0  0
   -6.6880   -3.1000    0.9320 C   0  0  0  0  0  0
   -6.6720   -3.3570    1.9920 H   0  0  0  0  0  0
   -6.3410   -3.9660    0.3570 H   0  0  0  0  0  0
   -7.7360   -2.9280    0.6640 H   0  0  0  0  0  0
   -6.1340   -1.5590   -0.4060 H   0  0  0  0  0  0
   -6.2640   -0.6910    1.5200 C   0  0  0  0  0  0
   -5.6990    0.2150    1.2800 H   0  0  0  0  0  0
   -6.1080   -0.9210    2.5770 H   0  0  0  0  0  0
   -7.3270   -0.4610    1.3880 H   0  0  0  0  0  0
   -4.1710   -3.0290    0.0060 H   0  0  0  0  0  0
   -3.7950   -0.9590   -0.1400 O   0  0  0  0  0  0
   -3.6740   -1.2870    2.4910 H   0  0  0  0  0  0
   -4.2360   -3.3080    2.8030 N   0  0  0  0  0  0
   -4.2850   -4.2320    2.3860 H   0  0  0  0  0  0
   -1.9700   -3.7850    1.1740 O   0  0  0  0  0  0
   -4.6910   -3.1150    4.0980 C   0  0  0  0  0  0
   -5.3360   -4.3850    4.7100 C   0  0  2  0  0  0
   -6.3700   -4.0510    5.7340 N   0  0  0  0  0  0
   -7.0150   -5.2540    6.2790 C   0  0  0  0  0  0
   -7.7940   -4.9790    7.0010 H   0  0  0  0  0  0
   -6.3120   -5.8790    6.8340 H   0  0  0  0  0  0
   -7.4780   -5.8630    5.4940 H   0  0  0  0  0  0
   -7.4240   -3.1860    5.1790 C   0  0  0  0  0  0
   -7.0370   -2.2170    4.8540 H   0  0  0  0  0  0
   -8.1740   -2.9590    5.9450 H   0  0  0  0  0  0
   -7.9350   -3.6560    4.3310 H   0  0  0  0  0  0
   -4.2180   -5.3710    5.1490 C   0  0  0  0  0  0
   -4.6900   -6.3040    5.4820 H   0  0  0  0  0  0
   -3.1800   -4.9670    6.2230 C   0  0  0  0  0  0
   -2.7140   -5.9080    6.5520 H   0  0  0  0  0  0
   -3.7550   -4.3040    7.4710 C   0  0  0  0  0  0
   -2.9670   -4.1500    8.2180 H   0  0  0  0  0  0
   -4.5180   -4.9330    7.9370 H   0  0  0  0  0  0
   -4.1880   -3.3240    7.2520 H   0  0  0  0  0  0
   -2.0390   -4.1200    5.6560 C   0  0  0  0  0  0
   -1.6420   -4.5520    4.7310 H   0  0  0  0  0  0
   -1.2120   -4.0650    6.3730 H   0  0  0  0  0  0
   -2.3550   -3.0960    5.4530 H   0  0  0  0  0  0
   -3.6620   -5.6700    4.2490 H   0  0  0  0  0  0
   -5.8650   -4.8860    3.8850 H   0  0  0  0  0  0
   -4.5850   -2.0390    4.6810 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  2  0  0  0
  1 10  1  0  0  0
  3  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 48  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
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 20  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 31  1  0  0  0
 21 22  1  0  0  0
 21 34  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 31  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  1  0  0  0
 34 52  2  0  0  0
 35 36  1  0  0  0
 35 49  1  0  0  0
 35 50  1  0  0  0
 36 37  1  0  0  0
 36 47  1  0  0  0
 36 48  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 53 54  1  0  0  0
 53 78  2  0  0  0
 54 55  1  0  0  0
 54 64  1  0  0  0
 54 77  1  0  0  0
 55 56  1  0  0  0
 55 60  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 64 76  1  0  0  0
 66 67  1  0  0  0
 66 68  1  0  0  0
 66 72  1  0  0  0
 68 69  1  0  0  0
 68 70  1  0  0  0
 68 71  1  0  0  0
 72 73  1  0  0  0
 72 74  1  0  0  0
 72 75  1  0  0  0
M  END
> <s_m_entry_id>
307

> <s_m_entry_name>
CamMedNP_druglike.307

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
2

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   498.664

> <r_qp_dipole>
     2.369

> <r_qp_SASA>
   702.043

> <r_qp_FOSA>
   519.751

> <r_qp_FISA>
    62.551

> <r_qp_PISA>
   119.741

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1472.025

> <r_qp_donorHB>
     1.250

> <r_qp_accptHB>
    10.000

> <r_qp_dip^2/V>
   0.0038140

> <r_qp_ACxDN^.5/SA>
   0.0159250

> <r_qp_glob>
   0.8914110

> <r_qp_QPpolrz>
    50.047

> <r_qp_QPlogPC16>
    13.285

> <r_qp_QPlogPoct>
    23.773

> <r_qp_QPlogPw>
    14.414

> <r_qp_QPlogPo/w>
     2.289

> <r_qp_QPlogS>
    -2.549

> <r_qp_CIQPlogS>
    -3.253

> <r_qp_QPlogHERG>
    -1.837

> <r_qp_QPPCaco>
   444.759

> <r_qp_QPlogBB>
     0.076

> <r_qp_QPPMDCK>
   332.395

> <r_qp_QPlogKp>
    -3.737

> <r_qp_IP(eV)>
     8.831

> <r_qp_EA(eV)>
     0.185

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.222

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.746

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    19.033

> <r_qp_PSA>
    82.827

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
36

> <r_qp_Jm>
0.258354

$$$$
ZTF_UY_012_1
                    3D
 Structure written by MMmdl.
 68 71  0  0  1  0            999 V2000
    0.6660    0.9750    1.6780 C   0  0  0  0  0  0
    1.2860    1.5910    2.3230 H   0  0  0  0  0  0
   -0.5230    1.4890    1.1620 C   0  0  0  0  0  0
   -1.3490    0.7000    0.3520 C   0  0  0  0  0  0
   -0.9110   -0.5980    0.0170 C   0  0  0  0  0  0
   -1.5330   -1.1870   -0.6520 H   0  0  0  0  0  0
    0.2850   -1.1260    0.5250 C   0  0  0  0  0  0
    0.7250   -2.4010    0.2830 O   0  0  0  0  0  0
   -0.1520   -3.2830   -0.4060 C   0  0  0  0  0  0
    0.3230   -4.2680   -0.4370 H   0  0  0  0  0  0
   -0.3040   -2.9570   -1.4400 H   0  0  0  0  0  0
   -1.1050   -3.3910    0.1220 H   0  0  0  0  0  0
    1.0840   -0.3160    1.3450 C   0  0  0  0  0  0
    2.2670   -0.7000    1.9250 O   0  0  0  0  0  0
    3.1960   -1.2900    1.0190 C   0  0  0  0  0  0
    4.2030   -1.0490    1.3740 H   0  0  0  0  0  0
    3.1020   -0.8990   -0.0010 H   0  0  0  0  0  0
    3.0960   -2.3790    1.0300 H   0  0  0  0  0  0
   -0.8040    2.7840    1.5160 O   0  0  0  0  0  0
   -1.7990    3.4190    0.7120 C   0  0  0  0  0  0
   -1.3730    3.6970   -0.2610 H   0  0  0  0  0  0
   -2.0720    4.3600    1.2020 H   0  0  0  0  0  0
   -3.0270    2.5340    0.5770 C   0  0  2  0  0  0
   -3.3740    2.2860    1.5940 H   0  0  0  0  0  0
   -2.6410    1.2660   -0.1970 C   0  0  1  0  0  0
   -2.3940    1.5690   -1.5760 O   0  0  0  0  0  0
   -3.0440    2.2360   -1.8620 H   0  0  0  0  0  0
   -4.0650    3.2400   -0.1160 O   0  0  0  0  0  0
   -5.1910    2.4680   -0.2650 C   0  0  0  0  0  0
   -5.1740    1.0720   -0.2490 C   0  0  0  0  0  0
   -3.8800    0.3690   -0.1030 C   0  0  0  0  0  0
   -3.8710   -0.8470    0.0500 O   0  0  0  0  0  0
   -6.3910    3.1450   -0.4680 C   0  0  0  0  0  0
   -6.4030    4.2320   -0.4970 H   0  0  0  0  0  0
   -7.5870    2.4360   -0.6160 C   0  0  0  0  0  0
   -8.6890    3.2240   -0.7980 O   0  0  0  0  0  0
   -7.5700    1.0380   -0.5750 C   0  0  0  0  0  0
   -8.4750    0.4500   -0.6920 H   0  0  0  0  0  0
   -6.3620    0.3540   -0.3940 C   0  0  0  0  0  0
   -6.3570   -0.7340   -0.3790 H   0  0  0  0  0  0
   -9.9620    2.5800   -0.8340 C   0  0  0  0  0  0
  -10.9900    3.6580   -1.0160 C   0  0  0  0  0  0
  -10.8720    4.2050   -1.9510 H   0  0  0  0  0  0
  -12.9280    5.1520   -0.5720 C   0  0  0  0  0  0
  -12.9490    5.8800    0.2480 H   0  0  0  0  0  0
  -12.2860    3.3780    1.1420 C   0  0  0  0  0  0
  -11.5100    2.6860    1.4710 H   0  0  0  0  0  0
  -13.2310    2.8260    1.1090 H   0  0  0  0  0  0
  -12.3660    4.1510    1.9140 H   0  0  0  0  0  0
  -12.5400    5.6960   -1.4420 H   0  0  0  0  0  0
  -10.1210    2.0020    0.0800 H   0  0  0  0  0  0
  -10.0180    1.9090   -1.6990 H   0  0  0  0  0  0
  -12.0000    4.0100   -0.1950 C   0  0  0  0  0  0
  -14.3120    4.6700   -0.9120 C   0  0  0  0  0  0
  -14.3780    3.9900   -1.7580 H   0  0  0  0  0  0
  -15.4190    5.0410   -0.2460 C   0  0  0  0  0  0
  -16.8470    4.6190   -0.5240 C   0  0  0  0  0  0
  -17.7060    5.8580   -0.8010 C   0  0  0  0  0  0
  -18.7610    5.5830   -0.9180 H   0  0  0  0  0  0
  -17.3820    6.3810   -1.7080 H   0  0  0  0  0  0
  -17.6660    6.5650    0.0360 H   0  0  0  0  0  0
  -17.3530    3.9940    0.6590 O   0  0  0  0  0  0
  -17.1590    4.5750    1.4130 H   0  0  0  0  0  0
  -15.2960    5.7300    0.5890 H   0  0  0  0  0  0
  -17.0230    3.6080   -1.6610 C   0  0  0  0  0  0
  -16.4700    2.6830   -1.4560 H   0  0  0  0  0  0
  -16.6900    4.0100   -2.6240 H   0  0  0  0  0  0
  -18.0750    3.3140   -1.7590 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 19  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 13  2  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
 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
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 28  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 39  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 43  1  0  0  0
 42 53  2  0  0  0
 44 45  1  0  0  0
 44 50  1  0  0  0
 44 53  1  0  0  0
 44 54  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 46 53  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
 56 57  1  0  0  0
 56 64  1  0  0  0
 57 58  1  0  0  0
 57 62  1  0  0  0
 57 65  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 62 63  1  0  0  0
 65 66  1  0  0  0
 65 67  1  0  0  0
 65 68  1  0  0  0
M  END
> <s_m_entry_id>
308

> <s_m_entry_name>
CamMedNP_druglike.308

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   496.556

> <r_qp_dipole>
     5.789

> <r_qp_SASA>
   842.056

> <r_qp_FOSA>
   553.126

> <r_qp_FISA>
    98.243

> <r_qp_PISA>
   190.687

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1537.744

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0217940

> <r_qp_ACxDN^.5/SA>
   0.0121760

> <r_qp_glob>
   0.7651500

> <r_qp_QPpolrz>
    50.787

> <r_qp_QPlogPC16>
    15.230

> <r_qp_QPlogPoct>
    23.489

> <r_qp_QPlogPw>
    11.576

> <r_qp_QPlogPo/w>
     5.280

> <r_qp_QPlogS>
    -7.164

> <r_qp_CIQPlogS>
    -7.234

> <r_qp_QPlogHERG>
    -6.241

> <r_qp_QPPCaco>
  1159.471

> <r_qp_QPlogBB>
    -1.158

> <r_qp_QPPMDCK>
   580.507

> <r_qp_QPlogKp>
    -1.698

> <r_qp_IP(eV)>
     8.690

> <r_qp_EA(eV)>
     0.681

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.877

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.379

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
36

> <r_qp_Jm>
0.000682

$$$$
ZTF_UY_162_1
                    3D
 Structure written by MMmdl.
 63 66  0  0  1  0            999 V2000
    1.3550   -0.0810    0.9600 C   0  0  0  0  0  0
    0.1030    0.5240    0.8320 C   0  0  0  0  0  0
   -0.3790    0.9370    1.7130 H   0  0  0  0  0  0
   -0.5180    0.5740   -0.4200 C   0  0  0  0  0  0
    0.0970   -0.0220   -1.5300 C   0  0  0  0  0  0
   -0.5120    0.0580   -2.7580 O   0  0  0  0  0  0
   -1.2100   -1.1550   -3.0380 C   0  0  0  0  0  0
   -1.9540   -1.3740   -2.2640 H   0  0  0  0  0  0
   -0.5200   -1.9970   -3.1510 H   0  0  0  0  0  0
   -1.7400   -1.0240   -3.9870 H   0  0  0  0  0  0
    1.3590   -0.6070   -1.4000 C   0  0  0  0  0  0
    1.9630   -1.1380   -2.5120 O   0  0  0  0  0  0
    2.8380   -1.5000   -2.2290 H   0  0  0  0  0  0
    1.9820   -0.6380   -0.1480 C   0  0  0  0  0  0
   -1.9000    2.4290   -0.0060 C   0  0  0  0  0  0
   -2.2140    2.2950    1.0320 H   0  0  0  0  0  0
   -0.9570    2.9910   -0.0320 H   0  0  0  0  0  0
   -2.9070    3.1750   -0.8250 C   0  0  0  0  0  0
   -2.6860    3.1620   -1.8930 H   0  0  0  0  0  0
   -4.0040    3.8410   -0.4140 C   0  0  0  0  0  0
   -4.9020    4.5120   -1.4340 C   0  0  0  0  0  0
   -4.6200    5.9840   -1.5490 C   0  0  0  0  0  0
   -4.8800    6.5930   -0.6860 H   0  0  0  0  0  0
   -4.0630    6.5580   -2.6300 C   0  0  0  0  0  0
   -3.7860    5.9180   -3.4670 H   0  0  0  0  0  0
   -3.7430    8.0260   -2.8090 C   0  0  0  0  0  0
   -4.3400    8.5450   -4.1200 C   0  0  0  0  0  0
   -4.1510    9.6190   -4.2350 H   0  0  0  0  0  0
   -5.4290    8.4210   -4.1340 H   0  0  0  0  0  0
   -3.9250    8.0270   -4.9920 H   0  0  0  0  0  0
   -2.2290    8.2380   -2.7920 C   0  0  0  0  0  0
   -1.7980    7.9100   -1.8380 H   0  0  0  0  0  0
   -1.9840    9.3020   -2.8900 H   0  0  0  0  0  0
   -1.7300    7.6930   -3.6000 H   0  0  0  0  0  0
   -4.2940    8.7970   -1.7420 O   0  0  0  0  0  0
   -5.2580    8.6710   -1.7680 H   0  0  0  0  0  0
   -5.9540    4.3680   -1.1560 H   0  0  0  0  0  0
   -4.7950    4.0260   -2.4140 H   0  0  0  0  0  0
   -4.4520    3.9710    1.0160 C   0  0  0  0  0  0
   -4.5460    5.0260    1.2930 H   0  0  0  0  0  0
   -3.7640    3.5160    1.7320 H   0  0  0  0  0  0
   -5.4290    3.4930    1.1490 H   0  0  0  0  0  0
   -1.7520    1.1380   -0.6080 O   0  0  0  0  0  0
    3.3030   -1.2570    0.0240 C   0  0  0  0  0  0
    3.8510   -1.7450   -0.9630 O   0  0  0  0  0  0
    3.8900   -1.2560    1.3880 C   0  0  0  0  0  0
    5.2190   -1.8210    1.6950 C   0  0  0  0  0  0
    3.1580   -0.6720    2.3480 C   0  0  0  0  0  0
    3.4740   -0.5770    3.3810 H   0  0  0  0  0  0
    1.9190   -0.0920    2.2100 O   0  0  0  0  0  0
    5.4070   -2.6580    2.8110 C   0  0  0  0  0  0
    4.5870   -2.9370    3.4640 H   0  0  0  0  0  0
    6.6780   -3.1340    3.0720 C   0  0  0  0  0  0
    7.7490   -2.8200    2.2710 C   0  0  0  0  0  0
    7.6070   -2.0160    1.1610 C   0  0  0  0  0  0
    8.4570   -1.7770    0.5320 H   0  0  0  0  0  0
    6.3300   -1.5150    0.8750 C   0  0  0  0  0  0
    6.2090   -0.8750    0.0020 H   0  0  0  0  0  0
    7.0280   -3.9370    4.1140 O   0  0  0  0  0  0
    8.4440   -4.0920    3.8760 C   0  0  0  0  0  0
    8.6640   -5.1580    3.7520 H   0  0  0  0  0  0
    8.9890   -3.7180    4.7500 H   0  0  0  0  0  0
    8.9070   -3.3850    2.7060 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  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 14  2  0  0  0
 12 13  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 15 43  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 35  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
 35 36  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 44 45  2  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 47 51  2  0  0  0
 47 57  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 53 54  2  0  0  0
 53 59  1  0  0  0
 54 55  1  0  0  0
 54 63  1  0  0  0
 55 56  1  0  0  0
 55 57  2  0  0  0
 57 58  1  0  0  0
 59 60  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
M  END
> <s_m_entry_id>
309

> <s_m_entry_name>
CamMedNP_druglike.309

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   480.513

> <r_qp_dipole>
     4.347

> <r_qp_SASA>
   788.449

> <r_qp_FOSA>
   470.957

> <r_qp_FISA>
    97.959

> <r_qp_PISA>
   219.534

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1456.403

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0129730

> <r_qp_ACxDN^.5/SA>
   0.0076100

> <r_qp_glob>
   0.7880960

> <r_qp_QPpolrz>
    47.807

> <r_qp_QPlogPC16>
    14.303

> <r_qp_QPlogPoct>
    20.332

> <r_qp_QPlogPw>
     8.945

> <r_qp_QPlogPo/w>
     5.491

> <r_qp_QPlogS>
    -6.748

> <r_qp_CIQPlogS>
    -7.669

> <r_qp_QPlogHERG>
    -6.008

> <r_qp_QPPCaco>
  1166.699

> <r_qp_QPlogBB>
    -1.091

> <r_qp_QPPMDCK>
   584.419

> <r_qp_QPlogKp>
    -1.591

> <r_qp_IP(eV)>
     8.977

> <r_qp_EA(eV)>
     0.895

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.962

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.977

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.0022

$$$$
JW_UY_027
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    0.6270    0.2670    0.5880 C   0  0  0  0  0  0
    1.1070    0.6170    1.5050 H   0  0  0  0  0  0
    0.9400    0.9010   -0.2490 H   0  0  0  0  0  0
   -0.8200    0.3810    0.7280 O   0  0  0  0  0  0
   -1.4420   -0.8290    0.1820 C   0  0  1  0  0  0
   -2.6420   -0.5180   -0.6780 C   0  0  0  0  0  0
   -1.7470   -1.4340    1.0450 H   0  0  0  0  0  0
   -0.3170   -1.4620   -0.5940 C   0  0  1  0  0  0
   -0.1670   -0.9200   -1.5430 H   0  0  0  0  0  0
    0.8320   -1.1940    0.3300 C   0  0  1  0  0  0
    0.6820   -1.7360    1.2790 H   0  0  0  0  0  0
   -0.1130   -2.9230   -0.8510 C   0  0  0  0  0  0
   -0.5920   -3.2730   -1.7690 H   0  0  0  0  0  0
   -0.4260   -3.5560   -0.0150 H   0  0  0  0  0  0
    1.3350   -3.0370   -0.9900 O   0  0  0  0  0  0
    1.9560   -1.8260   -0.4470 C   0  0  2  0  0  0
    2.2600   -1.2220   -1.3110 H   0  0  0  0  0  0
    3.1580   -2.1330    0.4120 C   0  0  0  0  0  0
   -2.7840    0.7210   -1.3220 C   0  0  0  0  0  0
   -2.0270    1.4910   -1.1810 H   0  0  0  0  0  0
   -3.8790    1.0010   -2.1520 C   0  0  0  0  0  0
   -3.8380    2.2580   -2.6900 O   0  0  0  0  0  0
   -4.8940    2.6550   -3.5520 C   0  0  0  0  0  0
   -4.6860    3.6790   -3.8770 H   0  0  0  0  0  0
   -5.8530    2.6730   -3.0240 H   0  0  0  0  0  0
   -4.9300    2.0320   -4.4510 H   0  0  0  0  0  0
   -4.8420    0.0080   -2.3290 C   0  0  0  0  0  0
   -5.9450    0.1930   -3.1240 O   0  0  0  0  0  0
   -6.4440   -0.6460   -3.0660 H   0  0  0  0  0  0
   -4.7220   -1.2420   -1.6960 C   0  0  0  0  0  0
   -5.7480   -2.1160   -1.9700 O   0  0  0  0  0  0
   -5.6840   -3.3960   -1.3500 C   0  0  0  0  0  0
   -6.5660   -3.9620   -1.6630 H   0  0  0  0  0  0
   -5.7140   -3.3070   -0.2590 H   0  0  0  0  0  0
   -4.7990   -3.9500   -1.6790 H   0  0  0  0  0  0
   -3.6230   -1.5010   -0.8760 C   0  0  0  0  0  0
   -3.5060   -2.4600   -0.3800 H   0  0  0  0  0  0
    3.3110   -3.3760    1.0480 C   0  0  0  0  0  0
    2.5620   -4.1520    0.9000 H   0  0  0  0  0  0
    4.4080   -3.6500    1.8770 C   0  0  0  0  0  0
    4.3790   -4.9120    2.4060 O   0  0  0  0  0  0
    5.4330   -5.3010    3.2730 C   0  0  0  0  0  0
    5.2320   -6.3280    3.5940 H   0  0  0  0  0  0
    5.4580   -4.6810    4.1740 H   0  0  0  0  0  0
    6.3950   -5.3100    2.7510 H   0  0  0  0  0  0
    5.3620   -2.6490    2.0620 C   0  0  0  0  0  0
    6.4660   -2.8300    2.8570 O   0  0  0  0  0  0
    6.9570   -1.9860    2.8050 H   0  0  0  0  0  0
    5.2300   -1.3960    1.4380 C   0  0  0  0  0  0
    6.2460   -0.5140    1.7200 O   0  0  0  0  0  0
    6.1660    0.7720    1.1160 C   0  0  0  0  0  0
    7.0420    1.3460    1.4360 H   0  0  0  0  0  0
    5.2740    1.3110    1.4520 H   0  0  0  0  0  0
    6.1980    0.6980    0.0240 H   0  0  0  0  0  0
    4.1300   -1.1420    0.6190 C   0  0  0  0  0  0
    4.0040   -0.1800    0.1300 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 10  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
  6 19  2  0  0  0
  6 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
 10 11  1  0  0  0
 10 16  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 38  2  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 27  2  0  0  0
 22 23  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 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 46  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 49  1  0  0  0
 47 48  1  0  0  0
 49 50  1  0  0  0
 49 55  2  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
310

> <s_m_entry_name>
CamMedNP_druglike.310

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   418.443

> <r_qp_dipole>
     0.063

> <r_qp_SASA>
   656.112

> <r_qp_FOSA>
   484.490

> <r_qp_FISA>
    62.183

> <r_qp_PISA>
   109.438

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1222.286

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.900

> <r_qp_dip^2/V>
   0.0000030

> <r_qp_ACxDN^.5/SA>
   0.0170280

> <r_qp_glob>
   0.8426280

> <r_qp_QPpolrz>
    39.954

> <r_qp_QPlogPC16>
    11.235

> <r_qp_QPlogPoct>
    19.815

> <r_qp_QPlogPw>
    11.853

> <r_qp_QPlogPo/w>
     3.275

> <r_qp_QPlogS>
    -4.436

> <r_qp_CIQPlogS>
    -5.348

> <r_qp_QPlogHERG>
    -4.600

> <r_qp_QPPCaco>
  2548.089

> <r_qp_QPlogBB>
    -0.382

> <r_qp_QPPMDCK>
  1359.628

> <r_qp_QPlogKp>
    -1.704

> <r_qp_IP(eV)>
     8.803

> <r_qp_EA(eV)>
    -0.167

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.167

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.151

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.30302

$$$$
AN_UY_132
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
    1.1180    0.4160   -1.1660 C   0  0  0  0  0  0
   -0.1310    1.0320   -1.2400 C   0  0  0  0  0  0
   -0.2380    2.0120   -1.7010 H   0  0  0  0  0  0
   -1.2680    0.3990   -0.7220 C   0  0  0  0  0  0
   -2.4330    1.1060   -0.8810 O   0  0  0  0  0  0
   -3.2920    1.1040    0.2560 C   0  0  0  0  0  0
   -3.8610    2.0390    0.2420 H   0  0  0  0  0  0
   -2.7390    1.0670    1.2020 H   0  0  0  0  0  0
   -4.0100    0.2820    0.1890 H   0  0  0  0  0  0
   -1.1640   -0.8850   -0.1660 C   0  0  0  0  0  0
    0.0930   -1.4880   -0.0470 C   0  0  0  0  0  0
    1.2160   -0.8350   -0.5600 C   0  0  0  0  0  0
    2.4680   -1.4830   -0.4670 O   0  0  0  0  0  0
    3.6250   -0.9100   -0.9900 C   0  0  0  0  0  0
    4.7130   -1.4680   -0.9340 O   0  0  0  0  0  0
    3.4870    0.4120   -1.6190 C   0  0  0  0  0  0
    4.3960    0.8500   -2.0150 H   0  0  0  0  0  0
    2.3150    1.0400   -1.7030 C   0  0  0  0  0  0
    2.2370    2.0150   -2.1740 H   0  0  0  0  0  0
   -2.3110   -1.5290    0.2260 O   0  0  0  0  0  0
   -2.1470   -2.9540    0.3260 C   0  0  1  0  0  0
   -3.0070   -3.3180    0.9060 H   0  0  0  0  0  0
   -2.2960   -3.5970   -1.0530 C   0  0  0  0  0  0
   -0.8870   -3.2770    1.1460 C   0  0  2  0  0  0
   -0.7270   -4.3620    1.1710 H   0  0  0  0  0  0
   -1.0000   -2.7860    2.6010 C   0  0  0  0  0  0
    0.0150   -3.4040    3.3920 O   0  0  0  0  0  0
   -0.0550   -3.0380    4.2900 H   0  0  0  0  0  0
   -1.9660   -3.0640    3.0320 H   0  0  0  0  0  0
   -0.8670   -1.7030    2.6800 H   0  0  0  0  0  0
    0.2900   -2.7110    0.5400 O   0  0  0  0  0  0
   -1.2870   -4.3760   -1.6530 C   0  0  0  0  0  0
   -0.3530   -4.5390   -1.1280 H   0  0  0  0  0  0
   -1.4720   -4.9270   -2.9230 C   0  0  0  0  0  0
   -0.5680   -5.6900   -3.6180 O   0  0  0  0  0  0
    0.6970   -5.9060   -3.0020 C   0  0  0  0  0  0
    1.3030   -6.5080   -3.6860 H   0  0  0  0  0  0
    0.5890   -6.4700   -2.0690 H   0  0  0  0  0  0
    1.2220   -4.9600   -2.8360 H   0  0  0  0  0  0
   -2.6800   -4.7060   -3.5910 C   0  0  0  0  0  0
   -2.8730   -5.2420   -4.8360 O   0  0  0  0  0  0
   -2.0420   -5.7220   -5.0220 H   0  0  0  0  0  0
   -3.6940   -3.9490   -3.0230 C   0  0  0  0  0  0
   -4.6230   -3.7880   -3.5610 H   0  0  0  0  0  0
   -3.4990   -3.3940   -1.7590 C   0  0  0  0  0  0
   -4.2910   -2.7880   -1.3210 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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 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 20  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  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
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 23 32  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 31  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 40  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
311

> <s_m_entry_name>
CamMedNP_druglike.311

> <i_qp_#stars>
0

> <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>
   386.357

> <r_qp_dipole>
     6.011

> <r_qp_SASA>
   607.356

> <r_qp_FOSA>
   224.637

> <r_qp_FISA>
   176.635

> <r_qp_PISA>
   206.085

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.271

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.950

> <r_qp_dip^2/V>
   0.0326300

> <r_qp_ACxDN^.5/SA>
   0.0185110

> <r_qp_glob>
   0.8522320

> <r_qp_QPpolrz>
    36.917

> <r_qp_QPlogPC16>
    11.677

> <r_qp_QPlogPoct>
    19.978

> <r_qp_QPlogPw>
    13.441

> <r_qp_QPlogPo/w>
     1.887

> <r_qp_QPlogS>
    -3.797

> <r_qp_CIQPlogS>
    -4.962

> <r_qp_QPlogHERG>
    -4.906

> <r_qp_QPPCaco>
   209.350

> <r_qp_QPlogBB>
    -1.359

> <r_qp_QPPMDCK>
    91.263

> <r_qp_QPlogKp>
    -3.569

> <r_qp_IP(eV)>
     9.034

> <r_qp_EA(eV)>
     0.943

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.073

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.536

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   113.456

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.016633

$$$$
EDO_UY_026
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
    1.6530    0.2010    1.1230 C   0  0  0  0  0  0
    0.7880    0.4930    2.1800 C   0  0  0  0  0  0
    1.0460    1.2490    2.9200 H   0  0  0  0  0  0
   -0.4290   -0.1840    2.2950 C   0  0  0  0  0  0
   -1.1040    0.0510    3.1140 H   0  0  0  0  0  0
   -0.7870   -1.1520    1.3530 C   0  0  0  0  0  0
    0.0800   -1.4710    0.3090 C   0  0  0  0  0  0
    1.2870   -0.7780    0.1970 C   0  0  0  0  0  0
    2.1460   -1.0970   -0.8770 O   0  0  0  0  0  0
    3.3700   -0.4510   -1.0480 C   0  0  0  0  0  0
    4.1250   -0.7140   -1.9760 O   0  0  0  0  0  0
    3.7240    0.5760   -0.0570 C   0  0  0  0  0  0
    4.6770    1.0710   -0.2010 H   0  0  0  0  0  0
    2.9240    0.8860    0.9630 C   0  0  0  0  0  0
    3.2070    1.6480    1.6830 H   0  0  0  0  0  0
   -2.0050   -1.7520    1.5260 O   0  0  0  0  0  0
   -2.4290   -2.4900    0.3630 C   0  0  2  0  0  0
   -2.7520   -1.7480   -0.3810 H   0  0  0  0  0  0
   -3.6180   -3.3280    0.7950 C   0  0  0  0  0  0
   -1.2600   -3.3220   -0.1950 C   0  0  1  0  0  0
   -1.6590   -4.1590   -1.4180 C   0  0  0  0  0  0
   -0.6010   -5.0580   -1.7500 O   0  0  0  0  0  0
   -0.8650   -5.5250   -2.5620 H   0  0  0  0  0  0
   -1.8400   -3.5180   -2.2870 H   0  0  0  0  0  0
   -2.5460   -4.7690   -1.2260 H   0  0  0  0  0  0
   -0.8270   -3.9790    0.5720 H   0  0  0  0  0  0
   -0.2100   -2.4280   -0.6250 O   0  0  0  0  0  0
   -4.8380   -3.2260    0.1060 C   0  0  0  0  0  0
   -4.9350   -2.5340   -0.7290 H   0  0  0  0  0  0
   -5.9510   -4.0010    0.4620 C   0  0  0  0  0  0
   -7.0420   -3.7660   -0.3310 O   0  0  0  0  0  0
   -8.2350   -4.4870   -0.0620 C   0  0  0  0  0  0
   -8.9860   -4.1610   -0.7890 H   0  0  0  0  0  0
   -8.6260   -4.2540    0.9330 H   0  0  0  0  0  0
   -8.0920   -5.5620   -0.2070 H   0  0  0  0  0  0
   -5.8250   -4.8860    1.5330 C   0  0  0  0  0  0
   -6.8630   -5.6830    1.9480 O   0  0  0  0  0  0
   -6.5050   -6.1880    2.7060 H   0  0  0  0  0  0
   -4.6160   -5.0020    2.2420 C   0  0  0  0  0  0
   -4.6480   -5.9130    3.2700 O   0  0  0  0  0  0
   -3.4470   -6.0790    4.0160 C   0  0  0  0  0  0
   -3.6340   -6.8350    4.7850 H   0  0  0  0  0  0
   -3.1660   -5.1510    4.5230 H   0  0  0  0  0  0
   -2.6350   -6.4460    3.3800 H   0  0  0  0  0  0
   -3.5190   -4.2240    1.8710 C   0  0  0  0  0  0
   -2.5760   -4.2890    2.4060 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  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 16  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  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  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 19 28  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
312

> <s_m_entry_name>
CamMedNP_druglike.312

> <i_qp_#stars>
0

> <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>
   386.357

> <r_qp_dipole>
     6.768

> <r_qp_SASA>
   624.578

> <r_qp_FOSA>
   235.191

> <r_qp_FISA>
   157.313

> <r_qp_PISA>
   232.074

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1111.004

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.950

> <r_qp_dip^2/V>
   0.0412310

> <r_qp_ACxDN^.5/SA>
   0.0180010

> <r_qp_glob>
   0.8305930

> <r_qp_QPpolrz>
    37.314

> <r_qp_QPlogPC16>
    11.727

> <r_qp_QPlogPoct>
    20.103

> <r_qp_QPlogPw>
    13.528

> <r_qp_QPlogPo/w>
     2.053

> <r_qp_QPlogS>
    -4.073

> <r_qp_CIQPlogS>
    -4.962

> <r_qp_QPlogHERG>
    -5.380

> <r_qp_QPPCaco>
   319.228

> <r_qp_QPlogBB>
    -1.258

> <r_qp_QPPMDCK>
   143.993

> <r_qp_QPlogKp>
    -3.121

> <r_qp_IP(eV)>
     9.087

> <r_qp_EA(eV)>
     0.861

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.084

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.787

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.008

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.024733

$$$$
EDO_UY_49
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
    1.6110    0.3430    0.6110 C   0  0  0  0  0  0
    0.6590    1.2240    1.1300 C   0  0  0  0  0  0
    0.9630    2.1230    1.6620 H   0  0  0  0  0  0
   -0.7030    0.9450    0.9870 C   0  0  0  0  0  0
   -1.4430    1.6190    1.4100 H   0  0  0  0  0  0
   -1.1110   -0.2120    0.3230 C   0  0  0  0  0  0
   -2.4630   -0.4470    0.2580 O   0  0  0  0  0  0
   -0.1740   -1.0740   -0.2460 C   0  0  0  0  0  0
   -0.5170   -2.1920   -0.9590 O   0  0  0  0  0  0
   -1.9320   -2.3710   -1.1410 C   0  0  2  0  0  0
   -2.0910   -3.4530   -1.2330 H   0  0  0  0  0  0
   -2.3700   -1.7670   -2.4920 C   0  0  0  0  0  0
   -2.2610   -0.3500   -2.5740 O   0  0  0  0  0  0
   -2.6630    0.0410   -1.7770 H   0  0  0  0  0  0
   -3.4110   -2.0320   -2.7030 H   0  0  0  0  0  0
   -1.7470   -2.1760   -3.2950 H   0  0  0  0  0  0
    1.1820   -0.7960   -0.0730 C   0  0  0  0  0  0
    2.1200   -1.7130   -0.5910 O   0  0  0  0  0  0
    3.4880   -1.5320   -0.4060 C   0  0  0  0  0  0
    4.3130   -2.3430   -0.8070 O   0  0  0  0  0  0
    3.9120   -0.3080    0.2900 C   0  0  0  0  0  0
    4.9800   -0.1640    0.3980 H   0  0  0  0  0  0
    3.0370    0.5770    0.7680 C   0  0  0  0  0  0
    3.3710    1.4720    1.2820 H   0  0  0  0  0  0
   -2.7400   -1.8490    0.0630 C   0  0  1  0  0  0
   -3.8030   -1.9160   -0.2070 H   0  0  0  0  0  0
   -2.6070   -2.5940    1.3950 C   0  0  0  0  0  0
   -3.3680   -2.1350    2.4930 C   0  0  0  0  0  0
   -4.0210   -1.2820    2.3360 H   0  0  0  0  0  0
   -3.2720   -2.7410    3.7490 C   0  0  0  0  0  0
   -3.9580   -2.3510    4.8670 O   0  0  0  0  0  0
   -4.7880   -1.2020    4.7600 C   0  0  0  0  0  0
   -5.2320   -1.0180    5.7430 H   0  0  0  0  0  0
   -5.6070   -1.3730    4.0530 H   0  0  0  0  0  0
   -4.2060   -0.3160    4.4860 H   0  0  0  0  0  0
   -2.4090   -3.8290    3.8970 C   0  0  0  0  0  0
   -2.2830   -4.4530    5.1160 O   0  0  0  0  0  0
   -1.6180   -5.1530    4.9650 H   0  0  0  0  0  0
   -1.6430   -4.3090    2.8280 C   0  0  0  0  0  0
   -0.8350   -5.3750    3.1400 O   0  0  0  0  0  0
    0.0260   -5.8510    2.1110 C   0  0  0  0  0  0
    0.6210   -6.6700    2.5260 H   0  0  0  0  0  0
    0.7190   -5.0700    1.7810 H   0  0  0  0  0  0
   -0.5510   -6.2520    1.2700 H   0  0  0  0  0  0
   -1.7490   -3.6930    1.5800 C   0  0  0  0  0  0
   -1.1510   -4.0540    0.7520 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  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  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 17  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 25  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
 17 18  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
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
313

> <s_m_entry_name>
CamMedNP_druglike.313

> <i_qp_#stars>
0

> <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>
   386.357

> <r_qp_dipole>
     4.876

> <r_qp_SASA>
   605.079

> <r_qp_FOSA>
   253.289

> <r_qp_FISA>
   158.111

> <r_qp_PISA>
   193.678

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1102.930

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.950

> <r_qp_dip^2/V>
   0.0215570

> <r_qp_ACxDN^.5/SA>
   0.0185810

> <r_qp_glob>
   0.8532020

> <r_qp_QPpolrz>
    36.624

> <r_qp_QPlogPC16>
    11.421

> <r_qp_QPlogPoct>
    19.613

> <r_qp_QPlogPw>
    13.225

> <r_qp_QPlogPo/w>
     1.976

> <r_qp_QPlogS>
    -3.761

> <r_qp_CIQPlogS>
    -4.962

> <r_qp_QPlogHERG>
    -4.831

> <r_qp_QPPCaco>
   313.711

> <r_qp_QPlogBB>
    -1.186

> <r_qp_QPPMDCK>
   141.305

> <r_qp_QPlogKp>
    -3.271

> <r_qp_IP(eV)>
     8.978

> <r_qp_EA(eV)>
     0.964

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.083

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.198

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   111.688

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.035879

$$$$
SO_UY_017
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
    1.2010    0.6140    0.2930 C   0  0  0  0  0  0
    0.2050    1.1540   -0.5290 C   0  0  0  0  0  0
    0.3700    2.1300   -0.9750 H   0  0  0  0  0  0
   -0.9810    0.4460   -0.7600 C   0  0  0  0  0  0
   -2.0190    0.8890   -1.5410 O   0  0  0  0  0  0
   -1.8420    2.1140   -2.2380 C   0  0  0  0  0  0
   -2.7390    2.2890   -2.8390 H   0  0  0  0  0  0
   -0.9890    2.0610   -2.9220 H   0  0  0  0  0  0
   -1.7400    2.9520   -1.5410 H   0  0  0  0  0  0
   -1.1660   -0.8100   -0.1520 C   0  0  0  0  0  0
   -0.1630   -1.3670    0.6450 C   0  0  0  0  0  0
    1.0050   -0.6390    0.8710 C   0  0  0  0  0  0
    2.0000   -1.2060    1.6960 O   0  0  0  0  0  0
    3.1940   -0.5390    1.9620 C   0  0  0  0  0  0
    4.0650   -1.0150    2.6790 O   0  0  0  0  0  0
    3.3700    0.7820    1.3400 C   0  0  0  0  0  0
    4.3020    1.2920    1.5540 H   0  0  0  0  0  0
    2.4400    1.3280    0.5570 C   0  0  0  0  0  0
    2.5940    2.3040    0.1080 H   0  0  0  0  0  0
   -2.3540   -1.4550   -0.3880 O   0  0  0  0  0  0
   -2.5890   -2.5580    0.5020 C   0  0  1  0  0  0
   -3.7770   -3.3110   -0.0660 C   0  0  0  0  0  0
   -2.8570   -2.1300    1.4790 H   0  0  0  0  0  0
   -1.3140   -3.4060    0.6320 C   0  0  2  0  0  0
   -0.9380   -3.7300   -0.3490 H   0  0  0  0  0  0
   -1.5070   -4.6300    1.5340 C   0  0  0  0  0  0
   -0.3620   -5.4780    1.4410 O   0  0  0  0  0  0
   -0.4980   -6.2150    2.0610 H   0  0  0  0  0  0
   -2.3720   -5.2280    1.2350 H   0  0  0  0  0  0
   -1.6170   -4.3300    2.5820 H   0  0  0  0  0  0
   -0.2790   -2.5980    1.2330 O   0  0  0  0  0  0
   -4.9310   -3.4910    0.7080 C   0  0  0  0  0  0
   -4.9870   -3.0950    1.7200 H   0  0  0  0  0  0
   -6.0300   -4.1760    0.1890 C   0  0  0  0  0  0
   -6.9130   -4.3010    0.8080 H   0  0  0  0  0  0
   -5.9780   -4.6820   -1.1100 C   0  0  0  0  0  0
   -7.0610   -5.3490   -1.6210 O   0  0  0  0  0  0
   -7.7730   -5.3500   -0.9630 H   0  0  0  0  0  0
   -4.8380   -4.5180   -1.9070 C   0  0  0  0  0  0
   -4.8940   -5.0540   -3.1670 O   0  0  0  0  0  0
   -3.7460   -4.9100   -3.9920 C   0  0  0  0  0  0
   -3.9580   -5.3980   -4.9480 H   0  0  0  0  0  0
   -2.8760   -5.4070   -3.5510 H   0  0  0  0  0  0
   -3.5380   -3.8550   -4.1980 H   0  0  0  0  0  0
   -3.7430   -3.8290   -1.3760 C   0  0  0  0  0  0
   -2.8470   -3.6640   -1.9680 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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 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 20  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  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
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 22 32  2  0  0  0
 22 45  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 31  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
314

> <s_m_entry_name>
CamMedNP_druglike.314

> <i_qp_#stars>
0

> <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>
   386.357

> <r_qp_dipole>
     6.107

> <r_qp_SASA>
   634.279

> <r_qp_FOSA>
   240.561

> <r_qp_FISA>
   177.140

> <r_qp_PISA>
   216.578

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1117.325

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.950

> <r_qp_dip^2/V>
   0.0333820

> <r_qp_ACxDN^.5/SA>
   0.0177260

> <r_qp_glob>
   0.8209900

> <r_qp_QPpolrz>
    37.419

> <r_qp_QPlogPC16>
    11.812

> <r_qp_QPlogPoct>
    20.071

> <r_qp_QPlogPw>
    13.581

> <r_qp_QPlogPo/w>
     1.927

> <r_qp_QPlogS>
    -4.229

> <r_qp_CIQPlogS>
    -4.962

> <r_qp_QPlogHERG>
    -5.461

> <r_qp_QPPCaco>
   207.053

> <r_qp_QPlogBB>
    -1.490

> <r_qp_QPPMDCK>
    90.181

> <r_qp_QPlogKp>
    -3.541

> <r_qp_IP(eV)>
     8.968

> <r_qp_EA(eV)>
     0.895

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.078

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.682

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   115.983

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.006561

$$$$
SO_UY_018
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
    1.1680    0.6490    0.2020 C   0  0  0  0  0  0
    0.2290    1.1300   -0.7170 C   0  0  0  0  0  0
    0.4210    2.0780   -1.2100 H   0  0  0  0  0  0
   -0.9360    0.4000   -0.9850 C   0  0  0  0  0  0
   -1.9200    0.7890   -1.8590 O   0  0  0  0  0  0
   -1.7130    1.9860   -2.5950 C   0  0  0  0  0  0
   -2.5720    2.1240   -3.2580 H   0  0  0  0  0  0
   -0.8180    1.9160   -3.2220 H   0  0  0  0  0  0
   -1.6640    2.8540   -1.9300 H   0  0  0  0  0  0
   -1.1560   -0.8200   -0.3180 C   0  0  0  0  0  0
   -0.2120   -1.3180    0.5840 C   0  0  0  0  0  0
    0.9360   -0.5680    0.8400 C   0  0  0  0  0  0
    1.8740   -1.0780    1.7640 O   0  0  0  0  0  0
    3.0470   -0.3900    2.0670 C   0  0  0  0  0  0
    3.8690   -0.8190    2.8660 O   0  0  0  0  0  0
    3.2610    0.8920    1.3800 C   0  0  0  0  0  0
    4.1760    1.4190    1.6250 H   0  0  0  0  0  0
    2.3850    1.3850    0.5050 C   0  0  0  0  0  0
    2.5660    2.3330    0.0100 H   0  0  0  0  0  0
   -2.3160   -1.4940   -0.6110 O   0  0  0  0  0  0
   -2.6230   -2.5040    0.3540 C   0  0  1  0  0  0
   -3.7960   -3.3360   -0.1310 C   0  0  0  0  0  0
   -2.9570   -1.9610    1.2510 H   0  0  0  0  0  0
   -1.3950   -3.3520    0.7210 C   0  0  1  0  0  0
   -1.6740   -4.0020    1.5610 H   0  0  0  0  0  0
   -0.8220   -4.2840   -0.3620 C   0  0  0  0  0  0
   -0.5590   -3.6210   -1.5910 O   0  0  0  0  0  0
   -0.1350   -4.2670   -2.1820 H   0  0  0  0  0  0
   -1.5180   -5.1050   -0.5660 H   0  0  0  0  0  0
    0.1230   -4.7140   -0.0130 H   0  0  0  0  0  0
   -0.3470   -2.5120    1.2410 O   0  0  0  0  0  0
   -4.6810   -3.9030    0.7980 C   0  0  0  0  0  0
   -4.5390   -3.7400    1.8650 H   0  0  0  0  0  0
   -5.7580   -4.6760    0.3670 C   0  0  0  0  0  0
   -6.4310   -5.1010    1.1060 H   0  0  0  0  0  0
   -5.9520   -4.8910   -0.9980 C   0  0  0  0  0  0
   -7.0130   -5.6480   -1.4220 O   0  0  0  0  0  0
   -7.5420   -5.9110   -0.6520 H   0  0  0  0  0  0
   -5.0790   -4.3470   -1.9480 C   0  0  0  0  0  0
   -5.3560   -4.6250   -3.2620 O   0  0  0  0  0  0
   -4.4970   -4.0620   -4.2440 C   0  0  0  0  0  0
   -4.8650   -4.3720   -5.2270 H   0  0  0  0  0  0
   -3.4750   -4.4390   -4.1390 H   0  0  0  0  0  0
   -4.5220   -2.9670   -4.2110 H   0  0  0  0  0  0
   -4.0040   -3.5720   -1.5030 C   0  0  0  0  0  0
   -3.3010   -3.1340   -2.2070 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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 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 20  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  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
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 22 32  2  0  0  0
 22 45  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 31  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
315

> <s_m_entry_name>
CamMedNP_druglike.315

> <i_qp_#stars>
0

> <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>
   386.357

> <r_qp_dipole>
     4.598

> <r_qp_SASA>
   608.358

> <r_qp_FOSA>
   248.325

> <r_qp_FISA>
   150.277

> <r_qp_PISA>
   209.755

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1100.412

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.950

> <r_qp_dip^2/V>
   0.0192140

> <r_qp_ACxDN^.5/SA>
   0.0184810

> <r_qp_glob>
   0.8473110

> <r_qp_QPpolrz>
    36.677

> <r_qp_QPlogPC16>
    11.444

> <r_qp_QPlogPoct>
    19.565

> <r_qp_QPlogPw>
    13.289

> <r_qp_QPlogPo/w>
     2.028

> <r_qp_QPlogS>
    -3.813

> <r_qp_CIQPlogS>
    -4.962

> <r_qp_QPlogHERG>
    -5.003

> <r_qp_QPPCaco>
   372.239

> <r_qp_QPlogBB>
    -1.133

> <r_qp_QPPMDCK>
   170.004

> <r_qp_QPlogKp>
    -3.070

> <r_qp_IP(eV)>
     8.869

> <r_qp_EA(eV)>
     0.819

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.094

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.833

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.962

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.05055

$$$$
PTA_UDS_182
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    1.5960    0.4410   -0.3930 C   0  0  0  0  0  0
    0.3860    1.0940   -0.6960 C   0  0  0  0  0  0
    0.5060    2.2300   -1.4580 O   0  0  0  0  0  0
   -0.4260    3.2710   -1.1860 C   0  0  0  0  0  0
    0.0330    4.2140   -1.5000 H   0  0  0  0  0  0
   -0.6570    3.3590   -0.1190 H   0  0  0  0  0  0
   -1.3340    3.1380   -1.7820 H   0  0  0  0  0  0
   -0.8170    0.5280   -0.2620 C   0  0  0  0  0  0
   -2.0160    1.0940   -0.5940 O   0  0  0  0  0  0
   -2.7480    0.5340   -0.2850 H   0  0  0  0  0  0
   -0.8110   -0.6430    0.4980 C   0  0  0  0  0  0
   -1.7470   -1.0710    0.8450 H   0  0  0  0  0  0
    0.4010   -1.2670    0.8100 C   0  0  0  0  0  0
    0.3760   -2.4020    1.5710 O   0  0  0  0  0  0
   -0.5380   -2.6590    1.7740 H   0  0  0  0  0  0
    1.6130   -0.7360    0.3570 C   0  0  0  0  0  0
    2.9180   -1.3680    0.6300 C   0  0  0  0  0  0
    3.0170   -2.4620    1.1730 O   0  0  0  0  0  0
    4.1340   -0.6250    0.1990 C   0  0  0  0  0  0
    5.3890   -1.1310    0.4990 O   0  0  0  0  0  0
    5.6490   -1.1160    1.9000 C   0  0  0  0  0  0
    6.7180   -1.3030    2.0430 H   0  0  0  0  0  0
    5.1000   -1.9070    2.4180 H   0  0  0  0  0  0
    5.4160   -0.1390    2.3390 H   0  0  0  0  0  0
    3.9690    0.4850   -0.5360 C   0  0  0  0  0  0
    5.0990    1.2840   -1.0500 C   0  0  0  0  0  0
    2.7440    1.0280   -0.8670 O   0  0  0  0  0  0
    6.1200    0.7080   -1.8140 C   0  0  0  0  0  0
    6.1120   -0.3590   -2.0310 H   0  0  0  0  0  0
    7.1650    1.4900   -2.3180 C   0  0  0  0  0  0
    7.9320    0.9900   -2.9010 H   0  0  0  0  0  0
    7.2020    2.8660   -2.0710 C   0  0  0  0  0  0
    8.1820    3.7120   -2.5300 O   0  0  0  0  0  0
    9.2020    3.1560   -3.3470 C   0  0  0  0  0  0
    9.8770    3.9680   -3.6380 H   0  0  0  0  0  0
    8.7860    2.7270   -4.2650 H   0  0  0  0  0  0
    9.7910    2.4170   -2.7950 H   0  0  0  0  0  0
    6.1790    3.4600   -1.3050 C   0  0  0  0  0  0
    6.2880    4.8160   -1.1020 O   0  0  0  0  0  0
    5.2500    5.4540   -0.3710 C   0  0  0  0  0  0
    5.4850    6.5220   -0.3220 H   0  0  0  0  0  0
    5.2020    5.0790    0.6570 H   0  0  0  0  0  0
    4.2860    5.3500   -0.8790 H   0  0  0  0  0  0
    5.1370    2.6660   -0.8060 C   0  0  0  0  0  0
    4.3360    3.1040   -0.2180 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  1 27  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 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  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
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 25  2  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  1  0  0  0
 26 28  2  0  0  0
 26 44  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 44  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
316

> <s_m_entry_name>
CamMedNP_druglike.316

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   374.346

> <r_qp_dipole>
     5.346

> <r_qp_SASA>
   605.038

> <r_qp_FOSA>
   338.343

> <r_qp_FISA>
   112.972

> <r_qp_PISA>
   153.722

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.493

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0262530

> <r_qp_ACxDN^.5/SA>
   0.0099170

> <r_qp_glob>
   0.8457970

> <r_qp_QPpolrz>
    35.023

> <r_qp_QPlogPC16>
    10.444

> <r_qp_QPlogPoct>
    16.257

> <r_qp_QPlogPw>
     9.040

> <r_qp_QPlogPo/w>
     3.013

> <r_qp_QPlogS>
    -4.154

> <r_qp_CIQPlogS>
    -5.386

> <r_qp_QPlogHERG>
    -4.760

> <r_qp_QPPCaco>
   840.585

> <r_qp_QPlogBB>
    -0.851

> <r_qp_QPPMDCK>
   410.045

> <r_qp_QPlogKp>
    -2.484

> <r_qp_IP(eV)>
     8.691

> <r_qp_EA(eV)>
     0.560

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.164

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.929

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.745

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.086164

$$$$
PTA_UDS_292
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    1.5620    0.6000   -0.3130 C   0  0  0  0  0  0
    0.3690    1.3030   -0.5270 C   0  0  0  0  0  0
    0.2300    2.4970   -1.1910 O   0  0  0  0  0  0
    0.9950    2.6280   -2.3870 C   0  0  0  0  0  0
    0.4630    3.3220   -3.0450 H   0  0  0  0  0  0
    1.1000    1.6780   -2.9240 H   0  0  0  0  0  0
    1.9720    3.0680   -2.1670 H   0  0  0  0  0  0
   -0.8170    0.8110    0.0240 C   0  0  0  0  0  0
   -1.9860    1.5030   -0.1390 O   0  0  0  0  0  0
   -1.7400    2.3080   -0.6370 H   0  0  0  0  0  0
   -0.8470   -0.3770    0.7390 C   0  0  0  0  0  0
   -1.7910   -0.7240    1.1480 H   0  0  0  0  0  0
    0.3380   -1.0890    0.9200 C   0  0  0  0  0  0
    0.2990   -2.2460    1.6450 O   0  0  0  0  0  0
   -0.6150   -2.4540    1.8960 H   0  0  0  0  0  0
    1.5480   -0.6090    0.3940 C   0  0  0  0  0  0
    2.8240   -1.3320    0.5550 C   0  0  0  0  0  0
    2.8750   -2.4850    0.9680 O   0  0  0  0  0  0
    4.0670   -0.6080    0.1680 C   0  0  0  0  0  0
    5.3140   -1.1560    0.4280 O   0  0  0  0  0  0
    5.5060   -1.4880    1.8010 C   0  0  0  0  0  0
    6.5840   -1.5300    1.9850 H   0  0  0  0  0  0
    5.0940   -2.4760    2.0240 H   0  0  0  0  0  0
    5.0800   -0.7310    2.4690 H   0  0  0  0  0  0
    3.9320    0.5530   -0.4920 C   0  0  0  0  0  0
    5.0820    1.3510   -0.9610 C   0  0  0  0  0  0
    2.7230    1.1500   -0.7850 O   0  0  0  0  0  0
    6.0780    0.8000   -1.7730 C   0  0  0  0  0  0
    6.0360   -0.2490   -2.0620 H   0  0  0  0  0  0
    7.1410    1.5850   -2.2320 C   0  0  0  0  0  0
    7.8870    1.1050   -2.8560 H   0  0  0  0  0  0
    7.2210    2.9390   -1.8920 C   0  0  0  0  0  0
    8.2240    3.7860   -2.3000 O   0  0  0  0  0  0
    9.2490    3.2450   -3.1220 C   0  0  0  0  0  0
    9.9550    4.0500   -3.3480 H   0  0  0  0  0  0
    8.8430    2.8830   -4.0730 H   0  0  0  0  0  0
    9.8010    2.4570   -2.6000 H   0  0  0  0  0  0
    6.2200    3.5090   -1.0800 C   0  0  0  0  0  0
    6.3640    4.8450   -0.7910 O   0  0  0  0  0  0
    5.3630    5.4550    0.0130 C   0  0  0  0  0  0
    5.6300    6.5090    0.1360 H   0  0  0  0  0  0
    5.3280    5.0040    1.0100 H   0  0  0  0  0  0
    4.3840    5.4160   -0.4770 H   0  0  0  0  0  0
    5.1600    2.7120   -0.6250 C   0  0  0  0  0  0
    4.3780    3.1310    0.0010 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  1 27  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 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  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
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 25  2  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  1  0  0  0
 26 28  2  0  0  0
 26 44  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 44  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
317

> <s_m_entry_name>
CamMedNP_druglike.317

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   374.346

> <r_qp_dipole>
     3.306

> <r_qp_SASA>
   608.274

> <r_qp_FOSA>
   336.596

> <r_qp_FISA>
   123.979

> <r_qp_PISA>
   147.698

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1086.363

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0100620

> <r_qp_ACxDN^.5/SA>
   0.0098640

> <r_qp_glob>
   0.8402000

> <r_qp_QPpolrz>
    34.880

> <r_qp_QPlogPC16>
    10.449

> <r_qp_QPlogPoct>
    16.009

> <r_qp_QPlogPw>
     9.082

> <r_qp_QPlogPo/w>
     2.913

> <r_qp_QPlogS>
    -4.210

> <r_qp_CIQPlogS>
    -5.386

> <r_qp_QPlogHERG>
    -4.822

> <r_qp_QPPCaco>
   661.004

> <r_qp_QPlogBB>
    -0.969

> <r_qp_QPPMDCK>
   316.236

> <r_qp_QPlogKp>
    -2.708

> <r_qp_IP(eV)>
     8.787

> <r_qp_EA(eV)>
     0.606

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.155

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.479

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.711

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.045206

$$$$
BNG_UY_046
                    3D
 Structure written by MMmdl.
 34 37  0  0  1  0            999 V2000
    1.0550    0.6970   -1.3140 C   0  0  0  0  0  0
    0.0270    1.2740   -0.5810 C   0  0  0  0  0  0
   -0.8680    0.4520    0.1000 C   0  0  0  0  0  0
   -0.7760   -0.9480    0.0780 C   0  0  0  0  0  0
   -1.7390   -1.5930    0.8040 O   0  0  0  0  0  0
   -1.7350   -3.0120    0.8450 C   0  0  0  0  0  0
   -2.5780   -3.3250    1.4710 H   0  0  0  0  0  0
   -0.8240   -3.3940    1.3170 H   0  0  0  0  0  0
   -1.8960   -3.4400   -0.1490 H   0  0  0  0  0  0
    0.2690   -1.5110   -0.6670 C   0  0  0  0  0  0
    0.4370   -2.8670   -0.7450 O   0  0  0  0  0  0
    1.2070   -3.0740   -1.3010 H   0  0  0  0  0  0
    1.1790   -0.6960   -1.3600 C   0  0  0  0  0  0
    1.9890   -1.1380   -1.9380 H   0  0  0  0  0  0
    2.0090    1.5490   -2.0400 C   0  0  0  0  0  0
    2.9260    1.0670   -2.6950 O   0  0  0  0  0  0
    1.8220    2.9330   -1.9470 O   0  0  0  0  0  0
    0.7720    3.5120   -1.1980 C   0  0  0  0  0  0
   -0.1240    2.7000   -0.5170 C   0  0  0  0  0  0
    0.6660    4.9000   -1.1640 C   0  0  0  0  0  0
    1.5700    5.6670   -1.8490 O   0  0  0  0  0  0
    2.1950    5.0600   -2.2860 H   0  0  0  0  0  0
   -0.3620    5.5060   -0.4310 C   0  0  0  0  0  0
   -0.3940    6.8750   -0.4500 O   0  0  0  0  0  0
   -1.4270    7.5180    0.2850 C   0  0  0  0  0  0
   -1.3030    8.5980    0.1600 H   0  0  0  0  0  0
   -1.3480    7.2950    1.3540 H   0  0  0  0  0  0
   -2.4150    7.2500   -0.1050 H   0  0  0  0  0  0
   -1.2710    4.6890    0.2590 C   0  0  0  0  0  0
   -2.0830    5.1190    0.8400 H   0  0  0  0  0  0
   -1.1490    3.2900    0.2140 C   0  0  0  0  0  0
   -2.1060    2.4430    0.9410 C   0  0  0  0  0  0
   -3.0220    2.9300    1.5950 O   0  0  0  0  0  0
   -1.9150    1.0610    0.8460 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 10  1  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 13  2  0  0  0
 11 12  1  0  0  0
 13 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  2  0  0  0
 18 20  1  0  0  0
 19 31  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 29  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
M  END
> <s_m_entry_id>
318

> <s_m_entry_name>
CamMedNP_druglike.318

> <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>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   330.250

> <r_qp_dipole>
     2.671

> <r_qp_SASA>
   501.914

> <r_qp_FOSA>
   179.841

> <r_qp_FISA>
   212.324

> <r_qp_PISA>
   109.749

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   868.828

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     8.000

> <r_qp_dip^2/V>
   0.0082140

> <r_qp_ACxDN^.5/SA>
   0.0225410

> <r_qp_glob>
   0.8773210

> <r_qp_QPpolrz>
    27.096

> <r_qp_QPlogPC16>
     9.075

> <r_qp_QPlogPoct>
    16.295

> <r_qp_QPlogPw>
    13.044

> <r_qp_QPlogPo/w>
     0.126

> <r_qp_QPlogS>
    -2.338

> <r_qp_CIQPlogS>
    -3.763

> <r_qp_QPlogHERG>
    -4.040

> <r_qp_QPPCaco>
    96.036

> <r_qp_QPlogBB>
    -1.517

> <r_qp_QPPMDCK>
    39.308

> <r_qp_QPlogKp>
    -4.662

> <r_qp_IP(eV)>
     9.111

> <r_qp_EA(eV)>
     1.395

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.561

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    63.168

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   132.379

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.032991

$$$$
JDW_UD_139
                    3D
 Structure written by MMmdl.
 34 37  0  0  1  0            999 V2000
    4.1640    0.7920   -0.3970 C   0  0  0  0  0  0
    2.9620    1.4840   -0.2860 C   0  0  0  0  0  0
    1.7230    0.7610   -0.3400 C   0  0  0  0  0  0
    1.7040   -0.6240   -0.4980 C   0  0  0  0  0  0
    2.9680   -1.3660   -0.6130 C   0  0  0  0  0  0
    4.1460   -0.6140   -0.5570 O   0  0  0  0  0  0
    0.5220    1.4540   -0.2350 C   0  0  0  0  0  0
   -0.7030    0.7920   -0.2980 C   0  0  0  0  0  0
   -0.7160   -0.5990   -0.4370 C   0  0  0  0  0  0
    0.4830   -1.3110   -0.5440 C   0  0  0  0  0  0
    0.5400    2.8590   -0.0710 O   0  0  0  0  0  0
   -1.8630    1.5040   -0.1490 O   0  0  0  0  0  0
   -1.9130   -1.2590   -0.4660 O   0  0  0  0  0  0
    0.4760   -2.3920   -0.6600 H   0  0  0  0  0  0
    5.3880    1.4580   -0.3630 C   0  0  0  0  0  0
    5.4010    2.8440   -0.1810 C   0  0  0  0  0  0
    4.2030    3.5540   -0.0680 C   0  0  0  0  0  0
    2.9820    2.8680   -0.1230 C   0  0  0  0  0  0
    6.5500    0.7370   -0.4340 O   0  0  0  0  0  0
    6.5990    3.4990   -0.1140 O   0  0  0  0  0  0
    4.2100    4.6340    0.0650 H   0  0  0  0  0  0
    1.7180    3.6100   -0.0080 C   0  0  0  0  0  0
    2.9820   -2.5830   -0.7540 O   0  0  0  0  0  0
    1.7040    4.8270    0.1330 O   0  0  0  0  0  0
    6.4450    4.4410    0.0680 H   0  0  0  0  0  0
   -2.4410    1.7760   -1.4250 C   0  0  0  0  0  0
   -3.3170    2.4120   -1.2660 H   0  0  0  0  0  0
   -2.7780    0.8560   -1.9160 H   0  0  0  0  0  0
   -1.7430    2.3180   -2.0720 H   0  0  0  0  0  0
   -1.7560   -2.2170   -0.5110 H   0  0  0  0  0  0
    7.0670    0.7660   -1.7640 C   0  0  0  0  0  0
    7.9480    0.1170   -1.7940 H   0  0  0  0  0  0
    7.3840    1.7750   -2.0480 H   0  0  0  0  0  0
    6.3380    0.3800   -2.4840 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 23  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 14  1  0  0  0
 11 22  1  0  0  0
 12 26  1  0  0  0
 13 30  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 22  1  0  0  0
 19 31  1  0  0  0
 20 25  1  0  0  0
 22 24  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  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>
319

> <s_m_entry_name>
CamMedNP_druglike.319

> <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>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   330.250

> <r_qp_dipole>
     3.386

> <r_qp_SASA>
   488.087

> <r_qp_FOSA>
   166.725

> <r_qp_FISA>
   208.915

> <r_qp_PISA>
   112.447

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   866.919

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     8.000

> <r_qp_dip^2/V>
   0.0132210

> <r_qp_ACxDN^.5/SA>
   0.0231800

> <r_qp_glob>
   0.9008530

> <r_qp_QPpolrz>
    27.046

> <r_qp_QPlogPC16>
     9.191

> <r_qp_QPlogPoct>
    16.398

> <r_qp_QPlogPw>
    13.006

> <r_qp_QPlogPo/w>
     0.169

> <r_qp_QPlogS>
    -2.140

> <r_qp_CIQPlogS>
    -3.763

> <r_qp_QPlogHERG>
    -3.673

> <r_qp_QPPCaco>
   103.457

> <r_qp_QPlogBB>
    -1.394

> <r_qp_QPPMDCK>
    42.601

> <r_qp_QPlogKp>
    -4.590

> <r_qp_IP(eV)>
     9.257

> <r_qp_EA(eV)>
     1.577

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.539

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    63.996

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   136.544

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.061505

$$$$
LBS_UY_139
                    3D
 Structure written by MMmdl.
 65 70  0  0  1  0            999 V2000
    1.4920    0.5310   -0.9600 C   0  0  2  0  0  0
    1.7820   -0.5600    0.1240 C   0  0  0  0  0  0
    2.2010   -0.1260    1.0380 H   0  0  0  0  0  0
    0.8710   -1.0960    0.4100 H   0  0  0  0  0  0
    2.4860   -1.3190   -0.2350 H   0  0  0  0  0  0
    0.3900    1.4900   -0.3890 C   0  0  2  0  0  0
    0.4440    1.2740    0.6900 H   0  0  0  0  0  0
   -1.1280    1.1830   -0.7270 C   0  0  2  0  0  0
   -1.8920    1.4230    0.6200 C   0  0  0  0  0  0
   -1.5910    2.3700    1.0830 H   0  0  0  0  0  0
   -1.6800    0.6250    1.3400 H   0  0  0  0  0  0
   -2.9760    1.4910    0.5000 H   0  0  0  0  0  0
   -1.3620   -0.2790   -1.2210 C   0  0  2  0  0  0
   -1.3120   -0.9760   -0.3750 H   0  0  0  0  0  0
   -0.3550   -0.7710   -2.2710 C   0  0  0  0  0  0
   -0.6380   -0.4850   -3.2870 H   0  0  0  0  0  0
   -0.3350   -1.8670   -2.2420 H   0  0  0  0  0  0
    1.0600   -0.2970   -2.1540 C   0  0  0  0  0  0
    1.8860   -0.6820   -2.9910 O   0  0  0  0  0  0
    2.7720    1.3260   -1.3220 C   0  0  2  0  0  0
    2.6550    2.6240   -2.1540 C   0  0  1  0  0  0
    2.4890    2.2680   -3.6560 C   0  0  0  0  0  0
    3.3100    1.6500   -4.0330 H   0  0  0  0  0  0
    2.4290    3.1660   -4.2790 H   0  0  0  0  0  0
    1.5630    1.7150   -3.8380 H   0  0  0  0  0  0
    1.4060    3.4390   -1.7280 C   0  0  0  0  0  0
    0.6490    3.4070   -2.5150 H   0  0  0  0  0  0
    1.6520    4.5010   -1.6340 H   0  0  0  0  0  0
    0.7780    2.9910   -0.4180 C   0  0  2  0  0  0
   -0.0820    3.6200   -0.1850 H   0  0  0  0  0  0
    1.7290    3.2850    0.6120 O   0  0  0  0  0  0
    1.3220    3.0770    1.4710 H   0  0  0  0  0  0
    4.1420    0.6720   -1.3730 C   0  0  2  0  0  0
    4.2030   -0.4060   -1.3200 H   0  0  0  0  0  0
    3.7020    1.3860   -0.2160 O   0  0  0  0  0  0
    5.2740    1.3170   -2.0710 C   0  0  0  0  0  0
    6.2730    0.6710   -2.3590 O   0  0  0  0  0  0
    5.1400    2.6330   -2.3980 O   0  0  0  0  0  0
    3.9990    3.4230   -1.9520 C   0  0  1  0  0  0
    4.0760    4.7690   -2.6300 C   0  0  0  0  0  0
    4.1610    3.6170   -0.8820 H   0  0  0  0  0  0
    4.4600    5.0560   -3.9740 C   0  0  0  0  0  0
    4.7370    4.3450   -4.7410 H   0  0  0  0  0  0
    4.4260    6.4220   -4.1130 C   0  0  0  0  0  0
    4.6360    7.0990   -4.9300 H   0  0  0  0  0  0
    4.0600    7.0070   -2.9450 O   0  0  0  0  0  0
    3.8610    6.0060   -2.0510 C   0  0  0  0  0  0
    3.5760    6.3220   -1.0570 H   0  0  0  0  0  0
   -2.8110   -0.2430   -1.8050 C   0  0  0  0  0  0
   -3.8460   -0.8000   -0.8100 C   0  0  0  0  0  0
   -3.7550   -0.3840    0.1930 H   0  0  0  0  0  0
   -3.7490   -1.8870   -0.7150 H   0  0  0  0  0  0
   -4.8660   -0.5690   -1.1400 H   0  0  0  0  0  0
   -3.0650   -0.9780   -3.1320 C   0  0  0  0  0  0
   -4.1340   -0.9660   -3.3810 H   0  0  0  0  0  0
   -2.7460   -2.0240   -3.0860 H   0  0  0  0  0  0
   -2.5820   -0.4830   -3.9800 H   0  0  0  0  0  0
   -3.0890    1.1520   -2.0530 O   0  0  0  0  0  0
   -1.8880    1.9340   -1.8560 C   0  0  1  0  0  0
   -2.3430    3.3730   -1.6240 C   0  0  0  0  0  0
   -3.0310    3.6770   -2.4240 H   0  0  0  0  0  0
   -1.5180    4.0870   -1.6560 H   0  0  0  0  0  0
   -2.8980    3.4980   -0.6900 H   0  0  0  0  0  0
   -1.1290    1.8980   -3.0540 O   0  0  0  0  0  0
   -1.6800    2.3250   -3.7310 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 20  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 29  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 59  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  1  0  0  0
 13 49  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 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  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 42  1  0  0  0
 40 47  2  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 49 58  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
 64 65  1  0  0  0
M  END
> <s_m_entry_id>
320

> <s_m_entry_name>
CamMedNP_druglike.320

> <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>
4

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   460.523

> <r_qp_dipole>
    11.484

> <r_qp_SASA>
   574.384

> <r_qp_FOSA>
   334.869

> <r_qp_FISA>
   119.670

> <r_qp_PISA>
   119.845

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1199.835

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
    10.700

> <r_qp_dip^2/V>
   0.1099130

> <r_qp_ACxDN^.5/SA>
   0.0263450

> <r_qp_glob>
   0.9507000

> <r_qp_QPpolrz>
    41.724

> <r_qp_QPlogPC16>
    11.806

> <r_qp_QPlogPoct>
    24.246

> <r_qp_QPlogPw>
    15.758

> <r_qp_QPlogPo/w>
     1.793

> <r_qp_QPlogS>
    -3.004

> <r_qp_CIQPlogS>
    -4.641

> <r_qp_QPlogHERG>
    -2.901

> <r_qp_QPPCaco>
   726.224

> <r_qp_QPlogBB>
    -0.440

> <r_qp_QPPMDCK>
   350.093

> <r_qp_QPlogKp>
    -3.111

> <r_qp_IP(eV)>
     9.364

> <r_qp_EA(eV)>
    -0.468

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.073

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.651

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.162

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
3

> <i_qp_#in56>
20

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.353623

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.2780    0.5450   -0.0900 C   0  0  0  0  0  0
    0.0250    0.9030   -0.5950 C   0  0  0  0  0  0
   -0.1270    1.9330   -1.4860 O   0  0  0  0  0  0
    0.7740    2.3070   -1.6540 H   0  0  0  0  0  0
   -1.1140    0.2080   -0.2020 C   0  0  0  0  0  0
   -2.0870    0.4880   -0.5960 H   0  0  0  0  0  0
   -0.9960   -0.8500    0.7020 C   0  0  0  0  0  0
   -1.8820   -1.3980    1.0140 H   0  0  0  0  0  0
    0.2600   -1.2060    1.2040 C   0  0  0  0  0  0
    0.3480   -2.0310    1.9060 H   0  0  0  0  0  0
    1.3970   -0.5030    0.8020 C   0  0  0  0  0  0
    2.6010   -0.8900    1.3140 O   0  0  0  0  0  0
    3.7600   -0.2220    0.9360 C   0  0  0  0  0  0
    3.7860    0.8320    0.0910 C   0  0  0  0  0  0
    2.4860    1.2560   -0.4920 C   0  0  0  0  0  0
    2.3680    2.1630   -1.3110 O   0  0  0  0  0  0
    4.9080   -0.6930    1.5550 O   0  0  0  0  0  0
    5.9620   -1.0770    0.7710 C   0  0  0  0  0  0
    6.1460   -2.1400    0.8700 H   0  0  0  0  0  0
    6.7360   -0.2480    0.0710 C   0  0  0  0  0  0
    7.9560   -0.6510   -0.6850 C   0  0  0  0  0  0
    8.1120   -1.7340   -0.6540 H   0  0  0  0  0  0
    8.8470   -0.1720   -0.2670 H   0  0  0  0  0  0
    7.8660   -0.3580   -1.7360 H   0  0  0  0  0  0
    6.3960    1.1920    0.1160 C   0  0  0  0  0  0
    7.2760    2.0110    0.3830 O   0  0  0  0  0  0
    4.9880    1.6510   -0.3280 C   0  0  2  0  0  0
    4.8250    2.9460    0.2800 O   0  0  0  0  0  0
    5.6220    3.4610    0.0400 H   0  0  0  0  0  0
    5.0690    1.8100   -1.8660 C   0  0  0  0  0  0
    4.9250    0.6020   -2.4900 O   0  0  0  0  0  0
    5.0040    0.6630   -3.9160 C   0  0  0  0  0  0
    4.8410   -0.3450   -4.3080 H   0  0  0  0  0  0
    5.9960    1.0020   -4.2280 H   0  0  0  0  0  0
    4.2250    1.3200   -4.3150 H   0  0  0  0  0  0
    5.3050    2.8690   -2.4370 O   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
 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
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 25  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
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
M  END
> <s_m_entry_id>
321

> <s_m_entry_name>
CamMedNP_druglike.321

> <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>
   332.266

> <r_qp_dipole>
     8.385

> <r_qp_SASA>
   502.460

> <r_qp_FOSA>
   179.142

> <r_qp_FISA>
   155.866

> <r_qp_PISA>
   167.453

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   905.475

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0776550

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9008400

> <r_qp_QPpolrz>
    29.756

> <r_qp_QPlogPC16>
     9.115

> <r_qp_QPlogPoct>
    14.384

> <r_qp_QPlogPw>
     8.868

> <r_qp_QPlogPo/w>
     1.154

> <r_qp_QPlogS>
    -1.847

> <r_qp_CIQPlogS>
    -3.649

> <r_qp_QPlogHERG>
    -3.935

> <r_qp_QPPCaco>
   329.478

> <r_qp_QPlogBB>
    -0.898

> <r_qp_QPPMDCK>
   148.997

> <r_qp_QPlogKp>
    -3.514

> <r_qp_IP(eV)>
     9.389

> <r_qp_EA(eV)>
     1.015

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.620

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.768

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   127.321

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
1.446373

$$$$
TNM_UY_004
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    0.6590    1.1390    1.2260 C   0  0  2  0  0  0
    1.1990    1.5230    0.3490 H   0  0  0  0  0  0
   -0.7540    1.7610    1.1880 C   0  0  2  0  0  0
   -0.6710    2.8540    1.1560 H   0  0  0  0  0  0
   -1.4470    1.4230    2.3870 O   0  0  0  0  0  0
   -1.5720    1.2740   -0.0050 C   0  0  0  0  0  0
   -1.1380    1.6640   -0.9340 H   0  0  0  0  0  0
   -2.5950    1.6640    0.0610 H   0  0  0  0  0  0
   -1.6420   -0.2540   -0.0600 C   0  0  0  0  0  0
   -2.2290   -0.5360   -0.9410 H   0  0  0  0  0  0
   -2.2000   -0.6280    0.8060 H   0  0  0  0  0  0
   -0.2430   -0.8910   -0.1030 C   0  0  2  0  0  0
    0.5100   -0.4020   -1.2670 O   0  0  0  0  0  0
   -0.3040   -2.4240   -0.1860 C   0  0  0  0  0  0
    0.7060   -2.8500   -0.2020 H   0  0  0  0  0  0
   -0.7940   -2.7630   -1.1040 H   0  0  0  0  0  0
   -0.8580   -2.8720    0.6420 H   0  0  0  0  0  0
    0.6230   -0.4070    1.0940 C   0  0  2  0  0  0
    0.0950   -0.5820   -2.5400 C   0  0  0  0  0  0
   -0.9150   -1.1300   -2.9460 O   0  0  0  0  0  0
    1.0980    0.0040   -3.4880 C   0  0  0  0  0  0
    0.9310   -0.3660   -4.9430 C   0  0  0  0  0  0
    2.0470    0.0860   -5.7000 O   0  0  0  0  0  0
    2.4460    0.8270   -5.2010 H   0  0  0  0  0  0
    0.0280    0.1070   -5.3370 H   0  0  0  0  0  0
    0.8680   -1.4520   -5.0480 H   0  0  0  0  0  0
    1.9890    0.7520   -3.0910 O   0  0  0  0  0  0
   -2.3280    1.8350    2.3500 H   0  0  0  0  0  0
    1.4380    1.6120    2.4770 C   0  0  0  0  0  0
    2.2140    0.5020    3.1880 C   0  0  2  0  0  0
    3.0830    0.2240    2.5780 H   0  0  0  0  0  0
    1.3920   -0.7310    3.5200 C   0  0  2  0  0  0
    2.0680   -1.5970    3.4920 H   0  0  0  0  0  0
    0.7820    2.1190    3.1940 H   0  0  0  0  0  0
    2.1460    2.3980    2.1800 H   0  0  0  0  0  0
   -0.6420   -1.7140    2.7100 O   0  0  0  0  0  0
    0.3250   -0.9960    2.4710 C   0  0  0  0  0  0
    1.6500   -0.7350    0.8670 H   0  0  0  0  0  0
    2.7030    0.9860    4.4410 O   0  0  0  0  0  0
    2.0030    0.4330    5.4720 C   0  0  0  0  0  0
    2.1960    0.7050    6.6470 O   0  0  0  0  0  0
    0.9550   -0.5230    4.9630 C   0  0  1  0  0  0
   -0.4190    0.0780    5.2200 C   0  0  0  0  0  0
   -0.5830    0.1960    6.2970 H   0  0  0  0  0  0
   -1.2220   -0.5600    4.8420 H   0  0  0  0  0  0
   -0.5220    1.0730    4.7810 H   0  0  0  0  0  0
    1.0510   -1.4700    5.5070 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 18  1  0  0  0
  1 29  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  5 28  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 14  1  0  0  0
 12 18  1  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 27  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 35  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 39  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 42  1  0  0  0
 36 37  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
322

> <s_m_entry_name>
CamMedNP_druglike.322

> <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>
4

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   354.356

> <r_qp_dipole>
     4.987

> <r_qp_SASA>
   551.797

> <r_qp_FOSA>
   334.045

> <r_qp_FISA>
   217.752

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1016.084

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
    11.400

> <r_qp_dip^2/V>
   0.0244800

> <r_qp_ACxDN^.5/SA>
   0.0206600

> <r_qp_glob>
   0.8858060

> <r_qp_QPpolrz>
    31.299

> <r_qp_QPlogPC16>
     9.550

> <r_qp_QPlogPoct>
    18.256

> <r_qp_QPlogPw>
    14.119

> <r_qp_QPlogPo/w>
    -0.518

> <r_qp_QPlogS>
    -1.554

> <r_qp_CIQPlogS>
    -2.025

> <r_qp_QPlogHERG>
    -3.380

> <r_qp_QPPCaco>
    85.301

> <r_qp_QPlogBB>
    -1.588

> <r_qp_QPPMDCK>
    34.581

> <r_qp_QPlogKp>
    -5.053

> <r_qp_IP(eV)>
    10.772

> <r_qp_EA(eV)>
     1.004

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.983

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    58.471

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   148.575

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.08761

$$$$
ETS_UY_054_1
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    1.8220    0.6560   -0.4650 C   0  0  0  0  0  0
    0.9850    1.2790   -1.3880 C   0  0  0  0  0  0
   -0.0490    0.5500   -1.9710 C   0  0  0  0  0  0
   -0.6840    1.0370   -2.7060 H   0  0  0  0  0  0
   -0.2590   -0.7820   -1.5980 C   0  0  0  0  0  0
   -1.2570   -1.4890   -2.2110 O   0  0  0  0  0  0
    0.4110   -2.6920   -0.2030 O   0  0  0  0  0  0
   -0.9300   -3.1060    0.0410 C   0  0  0  0  0  0
    0.5540   -1.3970   -0.6330 C   0  0  0  0  0  0
    1.6330   -0.6770   -0.0990 C   0  0  0  0  0  0
    1.1330    2.3230   -1.6480 H   0  0  0  0  0  0
   -0.9000   -3.8820    0.8120 H   0  0  0  0  0  0
   -1.3590   -3.5570   -0.8580 H   0  0  0  0  0  0
   -1.5620   -2.2930    0.4170 H   0  0  0  0  0  0
   -1.6820   -0.9300   -2.8820 H   0  0  0  0  0  0
    2.4600   -1.2890    0.8190 O   0  0  0  0  0  0
    3.7720   -1.3600    0.4000 C   0  0  0  0  0  0
    4.5290   -0.1960    0.2620 C   0  0  0  0  0  0
    3.9940    1.0840    0.7170 C   0  0  0  0  0  0
    4.5940    1.7880    1.5210 O   0  0  0  0  0  0
    4.3430   -2.6140    0.1300 C   0  0  0  0  0  0
    5.6660   -2.6760   -0.3370 C   0  0  0  0  0  0
    2.7880    1.4850    0.1480 O   0  0  0  0  0  0
    6.4300   -1.5050   -0.5320 C   0  0  0  0  0  0
    5.8340   -0.2660   -0.2390 C   0  0  0  0  0  0
    7.8670   -1.6000   -1.0180 C   0  0  0  0  0  0
    8.0020   -1.2740   -2.4810 C   0  0  0  0  0  0
    7.3590   -1.8750   -3.1250 H   0  0  0  0  0  0
    8.8100   -0.3660   -3.0650 C   0  0  0  0  0  0
    9.7910    0.5240   -2.3530 C   0  0  0  0  0  0
    9.8400    0.3500   -1.2770 H   0  0  0  0  0  0
    9.5210    1.5750   -2.5040 H   0  0  0  0  0  0
   10.7990    0.3670   -2.7520 H   0  0  0  0  0  0
    8.7920   -0.1840   -4.5620 C   0  0  0  0  0  0
    9.7800   -0.4030   -4.9820 H   0  0  0  0  0  0
    8.5270    0.8480   -4.8140 H   0  0  0  0  0  0
    8.0690   -0.8420   -5.0540 H   0  0  0  0  0  0
    8.2700   -2.6060   -0.8550 H   0  0  0  0  0  0
    8.4820   -0.9570   -0.3800 H   0  0  0  0  0  0
    6.4960    0.9130   -0.4600 O   0  0  0  0  0  0
    7.2450    0.7690   -1.0610 H   0  0  0  0  0  0
    3.5990   -3.8550    0.3200 C   0  0  0  0  0  0
    2.5590   -3.8260    0.6250 H   0  0  0  0  0  0
    4.2340   -5.0170    0.1490 C   0  0  0  0  0  0
    3.6940   -5.9450    0.3210 H   0  0  0  0  0  0
    5.6840   -5.1060   -0.2500 C   0  0  0  0  0  0
    5.8230   -6.0560   -1.4450 C   0  0  0  0  0  0
    6.8700   -6.1350   -1.7620 H   0  0  0  0  0  0
    5.2680   -5.6760   -2.3120 H   0  0  0  0  0  0
    5.4570   -7.0620   -1.2160 H   0  0  0  0  0  0
    6.5160   -5.6310    0.9260 C   0  0  0  0  0  0
    6.4670   -4.9430    1.7800 H   0  0  0  0  0  0
    7.5740   -5.7060    0.6530 H   0  0  0  0  0  0
    6.1750   -6.6170    1.2610 H   0  0  0  0  0  0
    6.2740   -3.8600   -0.6680 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 11  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 15  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
 10 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 24  1  0  0  0
 22 55  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 40  1  0  0  0
 26 27  1  0  0  0
 26 38  1  0  0  0
 26 39  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 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
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 46 55  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
M  END
> <s_m_entry_id>
323

> <s_m_entry_name>
CamMedNP_druglike.323

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   424.449

> <r_qp_dipole>
     7.211

> <r_qp_SASA>
   682.330

> <r_qp_FOSA>
   412.823

> <r_qp_FISA>
   113.528

> <r_qp_PISA>
   155.980

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1272.561

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0408560

> <r_qp_ACxDN^.5/SA>
   0.0073280

> <r_qp_glob>
   0.8323180

> <r_qp_QPpolrz>
    43.053

> <r_qp_QPlogPC16>
    12.157

> <r_qp_QPlogPoct>
    18.782

> <r_qp_QPlogPw>
     8.481

> <r_qp_QPlogPo/w>
     4.584

> <r_qp_QPlogS>
    -6.046

> <r_qp_CIQPlogS>
    -6.745

> <r_qp_QPlogHERG>
    -4.989

> <r_qp_QPPCaco>
   830.457

> <r_qp_QPlogBB>
    -0.830

> <r_qp_QPPMDCK>
   404.707

> <r_qp_QPlogKp>
    -2.582

> <r_qp_IP(eV)>
     8.864

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.895

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.491

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000998

$$$$
ZTF_UY_060_1
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.3360    0.9850    2.2100 C   0  0  0  0  0  0
    0.1880    1.5290    2.7750 C   0  0  0  0  0  0
    0.1950    2.5510    3.1370 H   0  0  0  0  0  0
   -0.9480    0.7230    2.8660 C   0  0  0  0  0  0
   -2.0920    1.2200    3.4280 O   0  0  0  0  0  0
   -1.9650    2.1590    3.6390 H   0  0  0  0  0  0
   -0.9470   -0.6060    2.4020 C   0  0  0  0  0  0
   -2.1820   -1.4780    2.5050 C   0  0  0  0  0  0
   -3.1360   -1.2840    1.3550 C   0  0  0  0  0  0
   -2.6630   -1.3180    0.3730 H   0  0  0  0  0  0
   -4.4690   -1.0790    1.4100 C   0  0  0  0  0  0
   -5.2760   -0.9060    0.1460 C   0  0  0  0  0  0
   -6.0020    0.3130    0.2080 O   0  0  0  0  0  0
   -6.4780    0.3990   -0.6350 H   0  0  0  0  0  0
   -5.9870   -1.7320    0.0390 H   0  0  0  0  0  0
   -4.6420   -0.8820   -0.7470 H   0  0  0  0  0  0
   -5.2780   -1.0360    2.6780 C   0  0  0  0  0  0
   -4.7340   -1.3940    3.5540 H   0  0  0  0  0  0
   -6.1640   -1.6740    2.5820 H   0  0  0  0  0  0
   -5.6110   -0.0130    2.8830 H   0  0  0  0  0  0
   -2.6480   -1.3060    3.4800 H   0  0  0  0  0  0
   -1.8740   -2.5310    2.5150 H   0  0  0  0  0  0
    0.2270   -1.1260    1.8220 C   0  0  0  0  0  0
    0.2460   -2.1490    1.4520 H   0  0  0  0  0  0
    1.3670   -0.3320    1.7320 C   0  0  0  0  0  0
    2.6270   -0.7440    1.1820 C   0  0  0  0  0  0
    3.7550    0.0310    1.0980 C   0  0  0  0  0  0
    3.7400    1.3890    1.5880 C   0  0  0  0  0  0
    4.7130    2.1340    1.5450 O   0  0  0  0  0  0
    2.4990    1.8180    2.1330 O   0  0  0  0  0  0
    2.8210   -1.9830    0.6810 O   0  0  0  0  0  0
    4.1210   -2.0100    0.2550 C   0  0  0  0  0  0
    4.7420   -0.7850    0.4920 C   0  0  0  0  0  0
    4.7480   -3.1070   -0.3340 C   0  0  0  0  0  0
    4.1910   -4.0230   -0.4760 H   0  0  0  0  0  0
    6.0900   -2.9460   -0.7100 C   0  0  0  0  0  0
    6.8450   -3.9350   -1.2940 O   0  0  0  0  0  0
    6.2200   -5.1930   -1.5170 C   0  0  0  0  0  0
    6.9600   -5.8550   -1.9790 H   0  0  0  0  0  0
    5.3800   -5.0990   -2.2120 H   0  0  0  0  0  0
    5.9080   -5.6530   -0.5740 H   0  0  0  0  0  0
    6.7580   -1.7180   -0.4990 C   0  0  0  0  0  0
    8.2140   -1.5370   -0.8940 C   0  0  0  0  0  0
    9.1580   -2.0260    0.1730 C   0  0  0  0  0  0
    8.9990   -3.0740    0.4340 H   0  0  0  0  0  0
   10.1480   -1.3820    0.8120 C   0  0  0  0  0  0
   10.9980   -2.0570    1.8510 C   0  0  0  0  0  0
   10.7000   -3.0980    2.0140 H   0  0  0  0  0  0
   10.9140   -1.5370    2.8110 H   0  0  0  0  0  0
   12.0490   -2.0600    1.5440 H   0  0  0  0  0  0
    8.3780   -0.4880   -1.1550 H   0  0  0  0  0  0
    8.4160   -2.0860   -1.8220 H   0  0  0  0  0  0
    6.0870   -0.6360    0.1140 C   0  0  0  0  0  0
    6.5990    0.3070    0.2910 H   0  0  0  0  0  0
   10.4900    0.0330    0.5400 C   0  0  0  0  0  0
    9.8660    0.5670   -0.1900 H   0  0  0  0  0  0
   11.4260    0.6030    1.0910 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 30  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 23  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 17  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
 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 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 33 53  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 53  2  0  0  0
 43 44  1  0  0  0
 43 51  1  0  0  0
 43 52  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 55  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 53 54  1  0  0  0
 55 56  1  0  0  0
 55 57  2  0  0  0
M  END
> <s_m_entry_id>
324

> <s_m_entry_name>
CamMedNP_druglike.324

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   448.471

> <r_qp_dipole>
    10.583

> <r_qp_SASA>
   778.984

> <r_qp_FOSA>
   386.279

> <r_qp_FISA>
   212.998

> <r_qp_PISA>
   179.708

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1396.301

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     8.200

> <r_qp_dip^2/V>
   0.0802130

> <r_qp_ACxDN^.5/SA>
   0.0148870

> <r_qp_glob>
   0.7755720

> <r_qp_QPpolrz>
    45.663

> <r_qp_QPlogPC16>
    14.569

> <r_qp_QPlogPoct>
    23.603

> <r_qp_QPlogPw>
    13.286

> <r_qp_QPlogPo/w>
     3.208

> <r_qp_QPlogS>
    -5.905

> <r_qp_CIQPlogS>
    -6.035

> <r_qp_QPlogHERG>
    -6.020

> <r_qp_QPPCaco>
    94.633

> <r_qp_QPlogBB>
    -2.340

> <r_qp_QPPMDCK>
    38.688

> <r_qp_QPlogKp>
    -3.948

> <r_qp_IP(eV)>
     8.743

> <r_qp_EA(eV)>
     1.219

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.372

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    81.096

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   134.089

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
6.3e-05

$$$$
ZTF_UY_061_1
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    0.1970   -0.7470    2.7760 C   0  0  0  0  0  0
   -1.1060   -0.5640    3.2090 C   0  0  0  0  0  0
   -1.5390   -1.2140    3.9640 H   0  0  0  0  0  0
   -1.8600    0.4680    2.6480 C   0  0  0  0  0  0
   -3.1460    0.5650    3.1050 O   0  0  0  0  0  0
   -3.6840    1.0650    2.4720 H   0  0  0  0  0  0
   -1.3180    1.3420    1.6820 C   0  0  0  0  0  0
    0.0000    1.1040    1.2370 C   0  0  0  0  0  0
    0.4460    1.7340    0.4700 H   0  0  0  0  0  0
    0.7560    0.0730    1.7890 C   0  0  0  0  0  0
    2.1110   -0.2410    1.4400 C   0  0  0  0  0  0
    2.8640   -1.2440    1.9900 C   0  0  0  0  0  0
    2.3000   -2.0960    3.0130 C   0  0  0  0  0  0
    2.9250   -3.0040    3.5480 O   0  0  0  0  0  0
    0.9550   -1.8070    3.3660 O   0  0  0  0  0  0
    2.7920    0.4560    0.5050 O   0  0  0  0  0  0
    4.0340   -0.1200    0.4470 C   0  0  0  0  0  0
    4.1260   -1.1790    1.3490 C   0  0  0  0  0  0
    5.0690    0.2870   -0.3950 C   0  0  0  0  0  0
    4.9100    1.1210   -1.0650 H   0  0  0  0  0  0
    6.2730   -0.4310   -0.3170 C   0  0  0  0  0  0
    7.3800   -0.1560   -1.0850 O   0  0  0  0  0  0
    7.3220    0.9820   -1.9360 C   0  0  0  0  0  0
    8.2920    1.0760   -2.4320 H   0  0  0  0  0  0
    7.1520    1.8980   -1.3610 H   0  0  0  0  0  0
    6.5620    0.8530   -2.7130 H   0  0  0  0  0  0
    6.4110   -1.5160    0.5770 C   0  0  0  0  0  0
    7.7100   -2.2960    0.6670 C   0  0  0  0  0  0
    8.7360   -1.6150    1.5350 C   0  0  0  0  0  0
    8.4220   -1.5200    2.5750 H   0  0  0  0  0  0
    9.9540   -1.1450    1.2160 C   0  0  0  0  0  0
   10.8570   -0.5100    2.2350 C   0  0  0  0  0  0
   10.3980   -0.4770    3.2290 H   0  0  0  0  0  0
   11.0940    0.5200    1.9480 H   0  0  0  0  0  0
   11.7920   -1.0720    2.3230 H   0  0  0  0  0  0
    8.0700   -2.5150   -0.3420 H   0  0  0  0  0  0
    7.5080   -3.2840    1.1020 H   0  0  0  0  0  0
    5.3380   -1.8870    1.4200 C   0  0  0  0  0  0
    5.4380   -2.7160    2.1170 H   0  0  0  0  0  0
   10.5040   -1.2090   -0.1590 C   0  0  0  0  0  0
    9.8460   -1.6170   -0.9400 H   0  0  0  0  0  0
   11.6380   -0.8320   -0.4360 O   0  0  0  0  0  0
   -2.1260    2.4890    1.1060 C   0  0  0  0  0  0
   -2.8680    2.8390    1.8350 H   0  0  0  0  0  0
   -2.6970    2.1060    0.2510 H   0  0  0  0  0  0
   -1.3340    3.6900    0.6590 C   0  0  0  0  0  0
   -1.2420    3.7930   -0.4220 H   0  0  0  0  0  0
   -0.7790    4.6320    1.4480 C   0  0  0  0  0  0
   -0.8110    4.6080    2.9530 C   0  0  0  0  0  0
   -1.5030    5.7600    3.4110 O   0  0  0  0  0  0
   -1.4970    5.7360    4.3820 H   0  0  0  0  0  0
    0.2090    4.6270    3.3510 H   0  0  0  0  0  0
   -1.3150    3.7280    3.3600 H   0  0  0  0  0  0
   -0.0340    5.7950    0.8450 C   0  0  0  0  0  0
   -0.5190    6.7410    1.1040 H   0  0  0  0  0  0
    0.0110    5.7360   -0.2480 H   0  0  0  0  0  0
    0.9960    5.8180    1.2160 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  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 43  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 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  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 38  2  0  0  0
 28 29  1  0  0  0
 28 36  1  0  0  0
 28 37  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 54  1  0  0  0
 49 50  1  0  0  0
 49 52  1  0  0  0
 49 53  1  0  0  0
 50 51  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
325

> <s_m_entry_name>
CamMedNP_druglike.325

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   448.471

> <r_qp_dipole>
     7.280

> <r_qp_SASA>
   739.694

> <r_qp_FOSA>
   382.232

> <r_qp_FISA>
   201.085

> <r_qp_PISA>
   156.377

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1371.553

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     8.200

> <r_qp_dip^2/V>
   0.0386440

> <r_qp_ACxDN^.5/SA>
   0.0156780

> <r_qp_glob>
   0.8070890

> <r_qp_QPpolrz>
    44.450

> <r_qp_QPlogPC16>
    13.955

> <r_qp_QPlogPoct>
    22.653

> <r_qp_QPlogPw>
    12.952

> <r_qp_QPlogPo/w>
     3.137

> <r_qp_QPlogS>
    -5.240

> <r_qp_CIQPlogS>
    -6.035

> <r_qp_QPlogHERG>
    -5.399

> <r_qp_QPPCaco>
   122.746

> <r_qp_QPlogBB>
    -2.037

> <r_qp_QPPMDCK>
    51.248

> <r_qp_QPlogKp>
    -3.811

> <r_qp_IP(eV)>
     8.787

> <r_qp_EA(eV)>
     1.261

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.334

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    82.701

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   132.353

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.0004

$$$$
PTA_UDS_031
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    2.0510    0.7250    2.0600 C   0  0  0  0  0  0
    1.0000    1.4900    2.5790 C   0  0  0  0  0  0
    1.1190    2.5600    2.7360 H   0  0  0  0  0  0
   -0.2070    0.8710    2.9070 C   0  0  0  0  0  0
   -1.0260    1.4530    3.3200 H   0  0  0  0  0  0
   -0.3490   -0.5010    2.6990 C   0  0  0  0  0  0
   -1.5430   -1.1150    3.0830 O   0  0  0  0  0  0
   -2.4160   -1.3060    2.0190 C   0  0  0  0  0  0
   -3.6170   -2.0570    2.5130 C   0  0  0  0  0  0
   -4.2890   -2.2580    1.6740 H   0  0  0  0  0  0
   -4.1500   -1.4560    3.2540 H   0  0  0  0  0  0
   -3.3060   -3.0120    2.9430 H   0  0  0  0  0  0
   -2.2740   -0.9200    0.8660 O   0  0  0  0  0  0
    0.7050   -1.2630    2.1930 C   0  0  0  0  0  0
    0.5450   -2.6130    2.0350 O   0  0  0  0  0  0
    1.3750   -2.9540    1.6570 H   0  0  0  0  0  0
    1.9140   -0.6460    1.8640 C   0  0  0  0  0  0
    2.9120   -1.4500    1.3660 O   0  0  0  0  0  0
    4.1290   -0.8840    1.0560 C   0  0  0  0  0  0
    4.3900    0.4760    1.2110 C   0  0  0  0  0  0
    3.3280    1.3420    1.7260 C   0  0  0  0  0  0
    3.5470    2.5430    1.8650 O   0  0  0  0  0  0
    5.1360   -1.7360    0.5650 C   0  0  0  0  0  0
    4.8680   -3.2180    0.3640 C   0  0  0  0  0  0
    4.3420   -3.5140   -1.0150 C   0  0  0  0  0  0
    4.9730   -3.1290   -1.8170 H   0  0  0  0  0  0
    3.2260   -4.1860   -1.3630 C   0  0  0  0  0  0
    2.8660   -4.3620   -2.8160 C   0  0  0  0  0  0
    2.8300   -5.4270   -3.0720 H   0  0  0  0  0  0
    3.5880   -3.8850   -3.4870 H   0  0  0  0  0  0
    1.8840   -3.9220   -3.0190 H   0  0  0  0  0  0
    2.2540   -4.8230   -0.4110 C   0  0  0  0  0  0
    2.5670   -4.7690    0.6340 H   0  0  0  0  0  0
    2.1320   -5.8840   -0.6520 H   0  0  0  0  0  0
    1.2760   -4.3370   -0.4920 H   0  0  0  0  0  0
    4.2020   -3.5720    1.1560 H   0  0  0  0  0  0
    5.7940   -3.7880    0.5140 H   0  0  0  0  0  0
    6.3910   -1.1820    0.2180 C   0  0  0  0  0  0
    6.6520    0.1870    0.3820 C   0  0  0  0  0  0
    5.6410    1.0130    0.8850 C   0  0  0  0  0  0
    5.8920    2.3560    1.0510 O   0  0  0  0  0  0
    5.0660    2.7730    1.4040 H   0  0  0  0  0  0
    7.3310   -2.0580   -0.2600 O   0  0  0  0  0  0
    8.5440   -1.5490   -0.8470 C   0  0  0  0  0  0
    8.4280   -1.7450   -2.3630 C   0  0  0  0  0  0
    9.3440   -1.4500   -2.8860 H   0  0  0  0  0  0
    7.5950   -1.1600   -2.7720 H   0  0  0  0  0  0
    8.2140   -2.7920   -2.6050 H   0  0  0  0  0  0
    9.6740   -2.4280   -0.2980 C   0  0  0  0  0  0
    9.7480   -2.3350    0.7920 H   0  0  0  0  0  0
   10.6460   -2.1680   -0.7320 H   0  0  0  0  0  0
    9.4790   -3.4880   -0.5030 H   0  0  0  0  0  0
    8.8480   -0.1030   -0.5420 C   0  0  0  0  0  0
    9.8230    0.2860   -0.8270 H   0  0  0  0  0  0
    7.9670    0.7130    0.0390 C   0  0  0  0  0  0
    8.1970    1.7540    0.2410 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  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  6  2  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 13  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 14 15  1  0  0  0
 14 17  2  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 38  2  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 55  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 49  1  0  0  0
 44 53  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
326

> <s_m_entry_name>
CamMedNP_druglike.326

> <i_qp_#stars>
0

> <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>
   436.460

> <r_qp_dipole>
     3.186

> <r_qp_SASA>
   710.595

> <r_qp_FOSA>
   398.079

> <r_qp_FISA>
   131.460

> <r_qp_PISA>
   181.056

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1318.561

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0076970

> <r_qp_ACxDN^.5/SA>
   0.0087950

> <r_qp_glob>
   0.8183570

> <r_qp_QPpolrz>
    45.133

> <r_qp_QPlogPC16>
    12.898

> <r_qp_QPlogPoct>
    19.819

> <r_qp_QPlogPw>
    10.073

> <r_qp_QPlogPo/w>
     4.246

> <r_qp_QPlogS>
    -6.074

> <r_qp_CIQPlogS>
    -6.602

> <r_qp_QPlogHERG>
    -5.335

> <r_qp_QPPCaco>
   561.395

> <r_qp_QPlogBB>
    -1.047

> <r_qp_QPPMDCK>
   265.057

> <r_qp_QPlogKp>
    -2.824

> <r_qp_IP(eV)>
     8.812

> <r_qp_EA(eV)>
     1.099

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.758

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.075

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000551

$$$$
PTA_UDS_217_1
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    1.5630    0.5950    0.4460 C   0  0  0  0  0  0
    0.2600    0.9880    0.7740 C   0  0  0  0  0  0
    0.0510    2.0100    1.0820 H   0  0  0  0  0  0
   -0.7780    0.0580    0.7110 C   0  0  0  0  0  0
   -1.7900    0.3560    0.9710 H   0  0  0  0  0  0
   -0.4980   -1.2480    0.3090 C   0  0  0  0  0  0
   -1.5090   -2.2190    0.2840 O   0  0  0  0  0  0
    0.8070   -1.6410    0.0030 C   0  0  0  0  0  0
    1.0740   -2.9390   -0.3390 O   0  0  0  0  0  0
    0.2440   -3.4400   -0.2510 H   0  0  0  0  0  0
    1.8480   -0.7130    0.0570 C   0  0  0  0  0  0
    3.1100   -1.1450   -0.2700 O   0  0  0  0  0  0
    4.1610   -0.2580   -0.2090 C   0  0  0  0  0  0
    4.0030    1.0710    0.1740 C   0  0  0  0  0  0
    2.6640    1.5480    0.5190 C   0  0  0  0  0  0
    2.5130    2.7190    0.8580 O   0  0  0  0  0  0
    5.4390   -0.7400   -0.5490 C   0  0  0  0  0  0
    5.6280   -2.1780   -0.9990 C   0  0  0  0  0  0
    5.5390   -2.3180   -2.4960 C   0  0  0  0  0  0
    6.3340   -1.7960   -3.0300 H   0  0  0  0  0  0
    4.6310   -2.9980   -3.2230 C   0  0  0  0  0  0
    3.4750   -3.7800   -2.6640 C   0  0  0  0  0  0
    3.4590   -3.8180   -1.5740 H   0  0  0  0  0  0
    3.5160   -4.8150   -3.0200 H   0  0  0  0  0  0
    2.5290   -3.3390   -2.9960 H   0  0  0  0  0  0
    4.7160   -3.0150   -4.7280 C   0  0  0  0  0  0
    3.8040   -2.5960   -5.1630 H   0  0  0  0  0  0
    4.8350   -4.0420   -5.0890 H   0  0  0  0  0  0
    5.5620   -2.4300   -5.1040 H   0  0  0  0  0  0
    4.9230   -2.8260   -0.4700 H   0  0  0  0  0  0
    6.6100   -2.5430   -0.6740 H   0  0  0  0  0  0
    6.5380    0.1480   -0.5080 C   0  0  0  0  0  0
    7.7580   -0.3760   -0.8520 O   0  0  0  0  0  0
    8.7090    1.9010   -0.5030 C   0  0  0  0  0  0
    9.5760    2.5560   -0.4910 H   0  0  0  0  0  0
    6.3760    1.4840   -0.1120 C   0  0  0  0  0  0
    7.5390    2.3620   -0.0560 C   0  0  0  0  0  0
    7.4290    3.3710    0.3260 H   0  0  0  0  0  0
    8.2740    1.0110   -3.0870 H   0  0  0  0  0  0
    8.8790    0.5070   -1.0530 C   0  0  0  0  0  0
    9.1330    0.5740   -2.5640 C   0  0  0  0  0  0
   10.0700   -0.1670   -0.3590 C   0  0  0  0  0  0
    9.8900   -0.2630    0.7180 H   0  0  0  0  0  0
   11.0010    0.3920   -0.5040 H   0  0  0  0  0  0
   10.2180   -1.1850   -0.7380 H   0  0  0  0  0  0
   10.0200    1.1690   -2.8050 H   0  0  0  0  0  0
    5.0990    1.9400    0.2310 C   0  0  0  0  0  0
    4.9340    3.2490    0.6210 O   0  0  0  0  0  0
    3.9720    3.3840    0.8120 H   0  0  0  0  0  0
    9.2670   -0.4310   -2.9810 H   0  0  0  0  0  0
   -2.4870   -2.0140   -0.6860 C   0  0  0  0  0  0
   -3.5260   -3.0880   -0.5570 C   0  0  0  0  0  0
   -4.3190   -2.9140   -1.2900 H   0  0  0  0  0  0
   -3.9680   -3.0590    0.4430 H   0  0  0  0  0  0
   -3.0760   -4.0640   -0.7510 H   0  0  0  0  0  0
   -2.5110   -1.1270   -1.5270 O   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
  7 51  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 47  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 32  2  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 32 33  1  0  0  0
 32 36  1  0  0  0
 33 40  1  0  0  0
 34 35  1  0  0  0
 34 37  2  0  0  0
 34 40  1  0  0  0
 36 37  1  0  0  0
 36 47  2  0  0  0
 37 38  1  0  0  0
 39 41  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 46  1  0  0  0
 41 50  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 51 52  1  0  0  0
 51 56  2  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
M  END
> <s_m_entry_id>
327

> <s_m_entry_name>
CamMedNP_druglike.327

> <i_qp_#stars>
0

> <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>
   436.460

> <r_qp_dipole>
     5.608

> <r_qp_SASA>
   695.373

> <r_qp_FOSA>
   386.072

> <r_qp_FISA>
   137.289

> <r_qp_PISA>
   172.011

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1307.073

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0240650

> <r_qp_ACxDN^.5/SA>
   0.0089880

> <r_qp_glob>
   0.8314070

> <r_qp_QPpolrz>
    44.587

> <r_qp_QPlogPC16>
    12.750

> <r_qp_QPlogPoct>
    19.918

> <r_qp_QPlogPw>
    10.014

> <r_qp_QPlogPo/w>
     4.129

> <r_qp_QPlogS>
    -5.805

> <r_qp_CIQPlogS>
    -6.602

> <r_qp_QPlogHERG>
    -5.080

> <r_qp_QPPCaco>
   494.293

> <r_qp_QPlogBB>
    -1.062

> <r_qp_QPPMDCK>
   230.985

> <r_qp_QPlogKp>
    -2.964

> <r_qp_IP(eV)>
     8.665

> <r_qp_EA(eV)>
     1.086

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.733

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.679

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000744

$$$$
ETS_UY_001
                    3D
 Structure written by MMmdl.
 58 61  0  0  1  0            999 V2000
    1.4420    0.5630   -0.1780 C   0  0  0  0  0  0
    0.1720    1.1470   -0.3070 C   0  0  0  0  0  0
    0.1200    2.2040   -0.5560 H   0  0  0  0  0  0
   -0.9890    0.3890   -0.1050 C   0  0  0  0  0  0
   -2.2540    0.9090   -0.1620 O   0  0  0  0  0  0
   -2.4030    2.2910   -0.4630 C   0  0  0  0  0  0
   -3.4730    2.5180   -0.4680 H   0  0  0  0  0  0
   -2.0090    2.5220   -1.4580 H   0  0  0  0  0  0
   -1.9340    2.9150    0.3050 H   0  0  0  0  0  0
   -0.8540   -0.9740    0.2050 C   0  0  0  0  0  0
   -1.8650   -1.8770    0.4410 O   0  0  0  0  0  0
   -3.0600   -1.6950   -0.3120 C   0  0  0  0  0  0
   -3.5660   -2.6640   -0.3630 H   0  0  0  0  0  0
   -2.8610   -1.3750   -1.3410 H   0  0  0  0  0  0
   -3.7340   -1.0030    0.2010 H   0  0  0  0  0  0
    0.4300   -1.5280    0.3540 C   0  0  0  0  0  0
    0.5340   -2.8540    0.6980 O   0  0  0  0  0  0
   -0.3880   -3.1630    0.7980 H   0  0  0  0  0  0
    1.5830   -0.7720    0.1590 C   0  0  0  0  0  0
    2.7950   -1.3860    0.3150 O   0  0  0  0  0  0
    3.9490   -0.6560    0.1330 C   0  0  0  0  0  0
    3.9530    0.6970   -0.2270 C   0  0  0  0  0  0
    2.6510    1.3680   -0.3800 C   0  0  0  0  0  0
    2.5290    2.5560   -0.6530 O   0  0  0  0  0  0
    5.1610   -1.3460    0.3360 C   0  0  0  0  0  0
    5.1660   -2.8180    0.7180 C   0  0  0  0  0  0
    5.2840   -3.7200   -0.4820 C   0  0  0  0  0  0
    6.2100   -3.5810   -1.0420 H   0  0  0  0  0  0
    4.4170   -4.6540   -0.9190 C   0  0  0  0  0  0
    4.7230   -5.4610   -2.1540 C   0  0  0  0  0  0
    4.7640   -6.5270   -1.9100 H   0  0  0  0  0  0
    5.6830   -5.1870   -2.6050 H   0  0  0  0  0  0
    3.9460   -5.3060   -2.9100 H   0  0  0  0  0  0
    3.1020   -4.9930   -0.2750 C   0  0  0  0  0  0
    2.9110   -4.4430    0.6480 H   0  0  0  0  0  0
    3.0700   -6.0590   -0.0250 H   0  0  0  0  0  0
    2.2790   -4.7760   -0.9640 H   0  0  0  0  0  0
    4.2910   -3.0430    1.3340 H   0  0  0  0  0  0
    6.0130   -3.0200    1.3880 H   0  0  0  0  0  0
    6.3770   -0.6580    0.1470 C   0  0  0  0  0  0
    6.3940    0.6890   -0.2430 C   0  0  0  0  0  0
    5.1730    1.3650   -0.4070 C   0  0  0  0  0  0
    5.1710    2.6900   -0.7560 O   0  0  0  0  0  0
    5.8690    3.1470   -0.2590 H   0  0  0  0  0  0
    7.5250   -1.3890    0.3220 O   0  0  0  0  0  0
    8.7820   -0.6960    0.4420 C   0  0  0  0  0  0
    9.8110   -1.5860   -0.2670 C   0  0  0  0  0  0
    9.5640   -1.7000   -1.3290 H   0  0  0  0  0  0
    9.8110   -2.5970    0.1580 H   0  0  0  0  0  0
   10.8260   -1.1820   -0.1910 H   0  0  0  0  0  0
    9.1240   -0.6030    1.9340 C   0  0  0  0  0  0
   10.1080   -0.1510    2.1000 H   0  0  0  0  0  0
    9.1160   -1.5960    2.3980 H   0  0  0  0  0  0
    8.3780   -0.0060    2.4720 H   0  0  0  0  0  0
    8.7990    0.6760   -0.1810 C   0  0  0  0  0  0
    9.7620    1.1480   -0.3570 H   0  0  0  0  0  0
    7.6810    1.3250   -0.5170 C   0  0  0  0  0  0
    7.7280    2.2990   -0.9910 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  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 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 19  2  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 40  2  0  0  0
 26 27  1  0  0  0
 26 38  1  0  0  0
 26 39  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 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
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  2  0  0  0
 41 57  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 46 55  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 55 56  1  0  0  0
 55 57  2  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
328

> <s_m_entry_name>
CamMedNP_druglike.328

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   438.476

> <r_qp_dipole>
     0.824

> <r_qp_SASA>
   709.022

> <r_qp_FOSA>
   476.440

> <r_qp_FISA>
    97.793

> <r_qp_PISA>
   134.790

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1322.853

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0005130

> <r_qp_ACxDN^.5/SA>
   0.0074050

> <r_qp_glob>
   0.8219510

> <r_qp_QPpolrz>
    44.221

> <r_qp_QPlogPC16>
    12.366

> <r_qp_QPlogPoct>
    18.603

> <r_qp_QPlogPw>
     8.320

> <r_qp_QPlogPo/w>
     4.878

> <r_qp_QPlogS>
    -6.266

> <r_qp_CIQPlogS>
    -7.051

> <r_qp_QPlogHERG>
    -5.056

> <r_qp_QPPCaco>
  1170.932

> <r_qp_QPlogBB>
    -0.763

> <r_qp_QPPMDCK>
   586.711

> <r_qp_QPlogKp>
    -2.271

> <r_qp_IP(eV)>
     8.628

> <r_qp_EA(eV)>
     0.621

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.935

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.185

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.001273

$$$$
ETS_UY_002
                    3D
 Structure written by MMmdl.
 58 61  0  0  1  0            999 V2000
    1.1150    0.5230    0.6580 C   0  0  0  0  0  0
    0.2580    1.5100    1.1620 C   0  0  0  0  0  0
    0.6460    2.5210    1.2610 H   0  0  0  0  0  0
   -1.0570    1.1910    1.5350 C   0  0  0  0  0  0
   -1.9300    2.0930    2.0800 O   0  0  0  0  0  0
   -1.4840    3.4300    2.2690 C   0  0  0  0  0  0
   -2.3090    3.9970    2.7120 H   0  0  0  0  0  0
   -1.2320    3.9020    1.3140 H   0  0  0  0  0  0
   -0.6420    3.4710    2.9680 H   0  0  0  0  0  0
   -1.5000   -0.1330    1.3730 C   0  0  0  0  0  0
   -2.7410   -0.6420    1.6820 O   0  0  0  0  0  0
   -3.8480    0.2390    1.5210 C   0  0  0  0  0  0
   -4.7420   -0.3780    1.3880 H   0  0  0  0  0  0
   -3.7510    0.8710    0.6310 H   0  0  0  0  0  0
   -3.9980    0.8360    2.4250 H   0  0  0  0  0  0
   -0.6100   -1.1080    0.8870 C   0  0  0  0  0  0
   -1.0530   -2.4030    0.7660 O   0  0  0  0  0  0
   -1.9740   -2.3870    1.0960 H   0  0  0  0  0  0
    0.6950   -0.7910    0.5220 C   0  0  0  0  0  0
    1.4940   -1.7990    0.0450 O   0  0  0  0  0  0
    2.7880   -1.5100   -0.3280 C   0  0  0  0  0  0
    3.3260   -0.2290   -0.2400 C   0  0  0  0  0  0
    2.4820    0.8520    0.2730 C   0  0  0  0  0  0
    2.9460    1.9870    0.3600 O   0  0  0  0  0  0
    3.5830   -2.5610   -0.8130 C   0  0  0  0  0  0
    3.0590   -3.9190   -0.9340 C   0  0  0  0  0  0
    2.0140   -4.1210   -0.7200 H   0  0  0  0  0  0
    3.8950   -4.8970   -1.2880 C   0  0  0  0  0  0
    3.5190   -5.9150   -1.3520 H   0  0  0  0  0  0
    5.3540   -4.6610   -1.5810 C   0  0  0  0  0  0
    6.2140   -5.2750   -0.4700 C   0  0  0  0  0  0
    6.0380   -6.3510   -0.3620 H   0  0  0  0  0  0
    6.0090   -4.7950    0.4950 H   0  0  0  0  0  0
    7.2800   -5.1170   -0.6700 H   0  0  0  0  0  0
    5.7100   -5.3080   -2.9260 C   0  0  0  0  0  0
    5.1360   -4.8530   -3.7420 H   0  0  0  0  0  0
    5.5170   -6.3860   -2.9280 H   0  0  0  0  0  0
    6.7680   -5.1480   -3.1680 H   0  0  0  0  0  0
    4.9100   -2.3020   -1.2020 C   0  0  0  0  0  0
    5.4540   -1.0020   -1.1290 C   0  0  0  0  0  0
    4.6450    0.0280   -0.6330 C   0  0  0  0  0  0
    5.1640    1.2970   -0.5440 O   0  0  0  0  0  0
    4.4580    1.8830   -0.1720 H   0  0  0  0  0  0
    5.7370   -3.2770   -1.6990 O   0  0  0  0  0  0
    8.6520   -0.2040    0.2570 C   0  0  0  0  0  0
    9.5870   -0.7250    1.3170 C   0  0  0  0  0  0
    9.3380   -0.2880    2.2900 H   0  0  0  0  0  0
   10.6210   -0.4620    1.0720 H   0  0  0  0  0  0
    9.5370   -1.8140    1.4200 H   0  0  0  0  0  0
    8.6860    1.2890    0.0860 C   0  0  0  0  0  0
    9.6920    1.6110   -0.2000 H   0  0  0  0  0  0
    8.4220    1.7800    1.0290 H   0  0  0  0  0  0
    7.9970    1.6600   -0.6750 H   0  0  0  0  0  0
    7.8690   -1.0520   -0.4400 C   0  0  0  0  0  0
    7.9380   -2.1160   -0.2140 H   0  0  0  0  0  0
    6.8880   -0.7330   -1.5380 C   0  0  0  0  0  0
    6.9890    0.2930   -1.9040 H   0  0  0  0  0  0
    7.1390   -1.3450   -2.4140 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  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 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 19  2  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 39  2  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 30 44  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
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 40 56  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 45 54  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
M  END
> <s_m_entry_id>
329

> <s_m_entry_name>
CamMedNP_druglike.329

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   438.476

> <r_qp_dipole>
     5.281

> <r_qp_SASA>
   711.741

> <r_qp_FOSA>
   480.343

> <r_qp_FISA>
    99.538

> <r_qp_PISA>
   131.861

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1329.830

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0209690

> <r_qp_ACxDN^.5/SA>
   0.0073760

> <r_qp_glob>
   0.8216880

> <r_qp_QPpolrz>
    44.472

> <r_qp_QPlogPC16>
    12.422

> <r_qp_QPlogPoct>
    18.977

> <r_qp_QPlogPw>
     8.318

> <r_qp_QPlogPo/w>
     4.907

> <r_qp_QPlogS>
    -6.315

> <r_qp_CIQPlogS>
    -7.051

> <r_qp_QPlogHERG>
    -5.046

> <r_qp_QPPCaco>
  1127.152

> <r_qp_QPlogBB>
    -0.781

> <r_qp_QPPMDCK>
   563.037

> <r_qp_QPlogKp>
    -2.313

> <r_qp_IP(eV)>
     8.569

> <r_qp_EA(eV)>
     0.975

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.955

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.703

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.001032

$$$$
PTA_UDS_103_1
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    1.3460    0.7740   -0.1580 C   0  0  0  0  0  0
    0.0490    1.1970   -0.4810 C   0  0  0  0  0  0
   -0.1840    2.4670   -0.9490 O   0  0  0  0  0  0
    0.6830    2.9350   -1.0170 H   0  0  0  0  0  0
   -1.0310    0.3230   -0.3120 C   0  0  0  0  0  0
   -0.8310   -0.9730    0.2000 C   0  0  0  0  0  0
   -1.9730   -1.9270    0.4170 C   0  0  0  0  0  0
   -2.5840   -2.0110   -0.4880 H   0  0  0  0  0  0
   -2.5970   -1.5880    1.2500 H   0  0  0  0  0  0
   -1.6130   -2.9340    0.6560 H   0  0  0  0  0  0
    0.4740   -1.3720    0.5310 C   0  0  0  0  0  0
    0.6480   -2.3710    0.9320 H   0  0  0  0  0  0
    1.5580   -0.5050    0.3450 C   0  0  0  0  0  0
   -2.3790    0.7670   -0.6610 C   0  0  0  0  0  0
   -3.2830    0.9060    0.1480 O   0  0  0  0  0  0
   -2.4440    0.9060   -2.0090 O   0  0  0  0  0  0
   -3.7190    1.3310   -2.4880 C   0  0  0  0  0  0
   -3.6530    1.4440   -3.5740 H   0  0  0  0  0  0
   -3.9900    2.2990   -2.0540 H   0  0  0  0  0  0
   -4.4810    0.5790   -2.2630 H   0  0  0  0  0  0
    2.9190   -0.9540    0.6860 C   0  0  0  0  0  0
    3.1030   -2.0800    1.1320 O   0  0  0  0  0  0
    4.0560   -0.0400    0.4820 C   0  0  0  0  0  0
    3.8460    1.2400   -0.0200 C   0  0  0  0  0  0
    2.4850    1.6800   -0.3470 C   0  0  0  0  0  0
    2.2970    2.8160   -0.7840 O   0  0  0  0  0  0
    5.3510   -0.4600    0.7940 C   0  0  0  0  0  0
    5.5270   -1.4590    1.1870 H   0  0  0  0  0  0
    6.4360    0.4010    0.6000 C   0  0  0  0  0  0
    7.6580   -0.1110    0.9380 O   0  0  0  0  0  0
    6.2390    1.6910    0.0950 C   0  0  0  0  0  0
    7.3920    2.5610   -0.0910 C   0  0  0  0  0  0
    7.2490    3.5660   -0.4740 H   0  0  0  0  0  0
    8.6030    2.0890    0.2160 C   0  0  0  0  0  0
    9.4700    2.7310    0.0770 H   0  0  0  0  0  0
    8.8390    0.6960    0.7480 C   0  0  0  0  0  0
    9.7370   -0.0740   -0.2280 C   0  0  0  0  0  0
    9.2460   -0.1900   -1.2020 H   0  0  0  0  0  0
    9.9330   -1.0890    0.1390 H   0  0  0  0  0  0
   10.6980    0.4260   -0.3840 H   0  0  0  0  0  0
    9.5220    0.7860    2.1180 C   0  0  0  0  0  0
    9.7130   -0.2140    2.5260 H   0  0  0  0  0  0
    8.8760    1.2960    2.8430 H   0  0  0  0  0  0
   10.4750    1.3250    2.0680 H   0  0  0  0  0  0
    4.9340    2.1050   -0.2140 C   0  0  0  0  0  0
    4.7380    3.3730   -0.7130 O   0  0  0  0  0  0
    3.7700    3.4930   -0.8680 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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  2  0  0  0
  5 14  1  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  2  0  0  0
 13 21  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
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 30 36  1  0  0  0
 31 32  1  0  0  0
 31 45  2  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
330

> <s_m_entry_name>
CamMedNP_druglike.330

> <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>
-2

> <r_qp_mol_MW>
   394.380

> <r_qp_dipole>
     3.496

> <r_qp_SASA>
   652.338

> <r_qp_FOSA>
   316.953

> <r_qp_FISA>
   179.463

> <r_qp_PISA>
   155.922

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1159.452

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0105440

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8182020

> <r_qp_QPpolrz>
    39.810

> <r_qp_QPlogPC16>
    11.349

> <r_qp_QPlogPoct>
    16.751

> <r_qp_QPlogPw>
     9.065

> <r_qp_QPlogPo/w>
     2.756

> <r_qp_QPlogS>
    -4.818

> <r_qp_CIQPlogS>
    -5.563

> <r_qp_QPlogHERG>
    -5.217

> <r_qp_QPPCaco>
   196.811

> <r_qp_QPlogBB>
    -1.405

> <r_qp_QPPMDCK>
    85.369

> <r_qp_QPlogKp>
    -3.990

> <r_qp_IP(eV)>
     9.265

> <r_qp_EA(eV)>
     1.941

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.185

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.142

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   124.511

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.000614

$$$$
SNG_UY_036_1
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    1.2800    0.6490   -0.0490 C   0  0  0  0  0  0
    0.0360    1.2960   -0.1190 C   0  0  0  0  0  0
   -0.0410    2.6540   -0.3220 O   0  0  0  0  0  0
    0.8880    3.0000   -0.3650 H   0  0  0  0  0  0
   -1.1480    0.5600    0.0020 C   0  0  0  0  0  0
   -1.1070   -0.8350    0.1730 C   0  0  0  0  0  0
   -2.3590   -1.6610    0.2810 C   0  0  0  0  0  0
   -3.0300   -1.2490    1.0410 H   0  0  0  0  0  0
   -2.1340   -2.6920    0.5760 H   0  0  0  0  0  0
   -2.8750   -1.6940   -0.6840 H   0  0  0  0  0  0
    0.1460   -1.4680    0.2280 C   0  0  0  0  0  0
    0.1980   -2.5490    0.3580 H   0  0  0  0  0  0
    1.3310   -0.7260    0.1260 C   0  0  0  0  0  0
   -2.4350    1.2480   -0.0620 C   0  0  0  0  0  0
   -2.5610    2.0130    1.0520 O   0  0  0  0  0  0
   -3.7850    2.7420    1.1200 C   0  0  0  0  0  0
   -3.7700    3.3480    2.0300 H   0  0  0  0  0  0
   -4.6360    2.0550    1.1740 H   0  0  0  0  0  0
   -3.8820    3.4120    0.2600 H   0  0  0  0  0  0
   -3.2560    1.0810   -0.9500 O   0  0  0  0  0  0
    2.6260   -1.4120    0.2060 C   0  0  0  0  0  0
    2.6680   -2.6260    0.3660 O   0  0  0  0  0  0
    3.8700   -0.6310    0.0960 C   0  0  0  0  0  0
    3.8400    0.7520   -0.0900 C   0  0  0  0  0  0
    2.5290    1.4310   -0.1620 C   0  0  0  0  0  0
    2.3940    2.6440   -0.3070 O   0  0  0  0  0  0
    5.0910   -1.3070    0.1900 C   0  0  0  0  0  0
    5.1150   -2.3850    0.3400 H   0  0  0  0  0  0
    6.2930   -0.6080    0.0890 C   0  0  0  0  0  0
    6.2930    0.7740   -0.1220 C   0  0  0  0  0  0
    5.0570    1.4510   -0.1880 C   0  0  0  0  0  0
    5.0320    2.8110   -0.3520 O   0  0  0  0  0  0
    5.7770    3.2050    0.1300 H   0  0  0  0  0  0
    7.4240   -1.3710    0.1790 O   0  0  0  0  0  0
    8.6960   -0.7050    0.3190 C   0  0  0  0  0  0
    9.6740   -1.4870   -0.5660 C   0  0  0  0  0  0
    9.3680   -1.4470   -1.6180 H   0  0  0  0  0  0
    9.6870   -2.5480   -0.2900 H   0  0  0  0  0  0
   10.6970   -1.1010   -0.4900 H   0  0  0  0  0  0
    9.1190   -0.8260    1.7880 C   0  0  0  0  0  0
    9.1280   -1.8750    2.1060 H   0  0  0  0  0  0
    8.4090   -0.3110    2.4460 H   0  0  0  0  0  0
   10.1150   -0.4040    1.9630 H   0  0  0  0  0  0
    8.6990    0.7460   -0.0980 C   0  0  0  0  0  0
    9.6620    1.2350   -0.2230 H   0  0  0  0  0  0
    7.5790    1.4420   -0.3150 C   0  0  0  0  0  0
    7.6270    2.4740   -0.6440 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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  2  0  0  0
  5 14  1  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  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 14 20  2  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
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 31  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 30 31  2  0  0  0
 30 46  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
331

> <s_m_entry_name>
CamMedNP_druglike.331

> <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>
-2

> <r_qp_mol_MW>
   394.380

> <r_qp_dipole>
     7.942

> <r_qp_SASA>
   653.228

> <r_qp_FOSA>
   317.043

> <r_qp_FISA>
   180.330

> <r_qp_PISA>
   155.856

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1159.832

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0543880

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8172660

> <r_qp_QPpolrz>
    39.825

> <r_qp_QPlogPC16>
    11.358

> <r_qp_QPlogPoct>
    17.358

> <r_qp_QPlogPw>
     9.072

> <r_qp_QPlogPo/w>
     2.753

> <r_qp_QPlogS>
    -4.835

> <r_qp_CIQPlogS>
    -5.563

> <r_qp_QPlogHERG>
    -5.232

> <r_qp_QPPCaco>
   193.123

> <r_qp_QPlogBB>
    -1.417

> <r_qp_QPPMDCK>
    83.641

> <r_qp_QPlogKp>
    -4.006

> <r_qp_IP(eV)>
     9.423

> <r_qp_EA(eV)>
     1.727

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.186

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.974

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   125.061

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.000569

$$$$
ETS_UY_056_1
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
    1.8730    0.7300   -0.2760 C   0  0  0  0  0  0
    1.0240    1.4160   -1.1410 C   0  0  0  0  0  0
    0.0000    0.7240   -1.7830 C   0  0  0  0  0  0
   -0.6450    1.2630   -2.4710 H   0  0  0  0  0  0
   -0.1880   -0.6400   -1.5290 C   0  0  0  0  0  0
   -1.1800   -1.3000   -2.2010 O   0  0  0  0  0  0
    0.5370   -2.6490   -0.2940 O   0  0  0  0  0  0
   -0.7790   -3.1890   -0.2400 C   0  0  0  0  0  0
    0.6390   -1.3220   -0.6220 C   0  0  0  0  0  0
    1.7020   -0.6260   -0.0240 C   0  0  0  0  0  0
    1.1590    2.4800   -1.3160 H   0  0  0  0  0  0
   -0.7510   -4.0560    0.4290 H   0  0  0  0  0  0
   -1.0860   -3.5500   -1.2250 H   0  0  0  0  0  0
   -1.5050   -2.4810    0.1740 H   0  0  0  0  0  0
   -1.6010   -0.6940   -2.8330 H   0  0  0  0  0  0
    2.5190   -1.2760    0.8700 O   0  0  0  0  0  0
    3.8340   -1.3530    0.4690 C   0  0  0  0  0  0
    4.6290   -0.2090    0.3700 C   0  0  0  0  0  0
    4.1520    1.1380    0.6820 C   0  0  0  0  0  0
    4.9650    1.9580    1.1090 O   0  0  0  0  0  0
    4.3900   -2.6310    0.2430 C   0  0  0  0  0  0
    5.7340   -2.7370   -0.1350 C   0  0  0  0  0  0
    2.8480    1.5060    0.3820 O   0  0  0  0  0  0
    6.5280   -1.5970   -0.2440 C   0  0  0  0  0  0
    7.5760   -1.6860   -0.5160 H   0  0  0  0  0  0
    5.9850   -0.3490    0.0360 C   0  0  0  0  0  0
    6.8480    0.7180   -0.0080 O   0  0  0  0  0  0
    6.4160    1.4780    0.4520 H   0  0  0  0  0  0
    3.6170   -3.8570    0.4060 C   0  0  0  0  0  0
    2.5840   -3.8090    0.7290 H   0  0  0  0  0  0
    4.2090   -5.0280    0.1610 C   0  0  0  0  0  0
    3.6360   -5.9440    0.2840 H   0  0  0  0  0  0
    5.6470   -5.1560   -0.2790 C   0  0  0  0  0  0
    5.6980   -5.8270   -1.6560 C   0  0  0  0  0  0
    6.7340   -5.9390   -1.9980 H   0  0  0  0  0  0
    5.1910   -5.2120   -2.4100 H   0  0  0  0  0  0
    5.2300   -6.8170   -1.6490 H   0  0  0  0  0  0
    6.4160   -6.0050    0.7400 C   0  0  0  0  0  0
    6.4280   -5.5200    1.7230 H   0  0  0  0  0  0
    7.4650   -6.1200    0.4410 H   0  0  0  0  0  0
    5.9800   -7.0040    0.8550 H   0  0  0  0  0  0
    6.3700   -3.9160   -0.4020 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 11  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 15  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
 10 16  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 21 22  2  0  0  0
 21 29  1  0  0  0
 22 24  1  0  0  0
 22 42  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 33 42  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
M  END
> <s_m_entry_id>
332

> <s_m_entry_name>
CamMedNP_druglike.332

> <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>
   356.331

> <r_qp_dipole>
     7.799

> <r_qp_SASA>
   555.674

> <r_qp_FOSA>
   233.918

> <r_qp_FISA>
   132.240

> <r_qp_PISA>
   189.517

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1009.115

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0602770

> <r_qp_ACxDN^.5/SA>
   0.0089980

> <r_qp_glob>
   0.8755980

> <r_qp_QPpolrz>
    34.114

> <r_qp_QPlogPC16>
    10.176

> <r_qp_QPlogPoct>
    16.193

> <r_qp_QPlogPw>
     8.973

> <r_qp_QPlogPo/w>
     2.850

> <r_qp_QPlogS>
    -4.139

> <r_qp_CIQPlogS>
    -5.354

> <r_qp_QPlogHERG>
    -4.449

> <r_qp_QPPCaco>
   551.909

> <r_qp_QPlogBB>
    -0.767

> <r_qp_QPPMDCK>
   260.219

> <r_qp_QPlogKp>
    -3.001

> <r_qp_IP(eV)>
     8.870

> <r_qp_EA(eV)>
     0.654

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.288

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.704

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.576

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.025831

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.7040    1.0490    1.3790 C   0  0  0  0  0  0
    0.6000    1.9020    1.5970 C   0  0  0  0  0  0
    0.7600    3.3310    2.0850 C   0  0  0  0  0  0
    1.0920    3.4190    3.5670 C   0  0  0  0  0  0
    1.6790    4.7050    4.0570 C   0  0  0  0  0  0
    2.6310    4.6210    4.9960 C   0  0  0  0  0  0
    3.0940    5.5100    5.4120 H   0  0  0  0  0  0
    2.9760    3.6630    5.3750 H   0  0  0  0  0  0
    1.1530    5.9920    3.5140 C   0  0  0  0  0  0
    1.4400    6.1180    2.4650 H   0  0  0  0  0  0
    1.5390    6.8540    4.0690 H   0  0  0  0  0  0
    0.0610    6.0200    3.5830 H   0  0  0  0  0  0
    0.8820    2.4980    4.3540 O   0  0  0  0  0  0
   -0.1560    3.9090    1.9240 H   0  0  0  0  0  0
    1.5210    3.8390    1.4840 H   0  0  0  0  0  0
   -0.7010    1.3880    1.3840 C   0  0  0  0  0  0
   -1.7540    2.2310    1.6480 O   0  0  0  0  0  0
   -2.7080    2.3120    0.5910 C   0  0  0  0  0  0
   -3.1240    3.3240    0.5990 H   0  0  0  0  0  0
   -3.5320    1.6160    0.7700 H   0  0  0  0  0  0
   -2.2630    2.1440   -0.3970 H   0  0  0  0  0  0
   -0.8840    0.0530    0.9980 C   0  0  0  0  0  0
   -2.1450   -0.4580    0.8590 O   0  0  0  0  0  0
   -2.0850   -1.4130    0.6950 H   0  0  0  0  0  0
    0.2140   -0.7720    0.7770 C   0  0  0  0  0  0
    0.0850   -1.8060    0.4690 H   0  0  0  0  0  0
    1.5040   -0.2740    0.9640 C   0  0  0  0  0  0
    2.5120   -1.1800    0.7210 O   0  0  0  0  0  0
    3.8090   -0.7710    0.8760 C   0  0  0  0  0  0
    4.1650    0.5010    1.2840 C   0  0  0  0  0  0
    3.1020    1.4680    1.5660 C   0  0  0  0  0  0
    3.4450    2.5880    1.9380 O   0  0  0  0  0  0
    4.8020   -1.7130    0.5980 C   0  0  0  0  0  0
    4.4900   -2.7020    0.2790 H   0  0  0  0  0  0
    6.1580   -1.3780    0.7230 C   0  0  0  0  0  0
    7.1910   -2.2420    0.4620 O   0  0  0  0  0  0
    6.8720   -3.6070    0.2290 C   0  0  0  0  0  0
    7.8120   -4.1570    0.1330 H   0  0  0  0  0  0
    6.3200   -3.7260   -0.7090 H   0  0  0  0  0  0
    6.3200   -4.0360    1.0720 H   0  0  0  0  0  0
    6.5280   -0.0760    1.1240 C   0  0  0  0  0  0
    7.9880    0.3080    1.2770 C   0  0  0  0  0  0
    8.5070    0.0490    2.6660 C   0  0  0  0  0  0
    8.0430    0.6780    3.4270 H   0  0  0  0  0  0
    9.4570   -0.8240    3.0580 C   0  0  0  0  0  0
   10.2050   -1.7630    2.1540 C   0  0  0  0  0  0
    9.9270   -1.6760    1.1020 H   0  0  0  0  0  0
   10.0190   -2.8000    2.4550 H   0  0  0  0  0  0
   11.2810   -1.5720    2.2230 H   0  0  0  0  0  0
    9.8440   -0.9270    4.5110 C   0  0  0  0  0  0
   10.9070   -0.6980    4.6370 H   0  0  0  0  0  0
    9.6590   -1.9410    4.8810 H   0  0  0  0  0  0
    9.2790   -0.2350    5.1440 H   0  0  0  0  0  0
    8.1150    1.3760    1.0570 H   0  0  0  0  0  0
    8.5830   -0.1870    0.5030 H   0  0  0  0  0  0
    5.5140    0.8510    1.4140 C   0  0  0  0  0  0
    5.8670    2.1130    1.8280 O   0  0  0  0  0  0
    5.0270    2.6140    1.9840 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 13  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 16 17  1  0  0  0
 16 22  2  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
 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
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 56  2  0  0  0
 42 43  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 56 57  1  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
333

> <s_m_entry_name>
CamMedNP_druglike.333

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   438.476

> <r_qp_dipole>
     5.995

> <r_qp_SASA>
   733.954

> <r_qp_FOSA>
   478.184

> <r_qp_FISA>
   108.083

> <r_qp_PISA>
   147.686

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1350.568

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0266140

> <r_qp_ACxDN^.5/SA>
   0.0088560

> <r_qp_glob>
   0.8050830

> <r_qp_QPpolrz>
    43.527

> <r_qp_QPlogPC16>
    12.825

> <r_qp_QPlogPoct>
    19.300

> <r_qp_QPlogPw>
     9.107

> <r_qp_QPlogPo/w>
     4.459

> <r_qp_QPlogS>
    -5.741

> <r_qp_CIQPlogS>
    -6.367

> <r_qp_QPlogHERG>
    -5.390

> <r_qp_QPPCaco>
   935.286

> <r_qp_QPlogBB>
    -1.091

> <r_qp_QPPMDCK>
   460.198

> <r_qp_QPlogKp>
    -2.127

> <r_qp_IP(eV)>
     8.915

> <r_qp_EA(eV)>
     0.926

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.617

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.575

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.005945

$$$$
BNG_UY_162
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.3690    0.6750    0.0230 C   0  0  0  0  0  0
    0.1290    1.2410    0.3540 C   0  0  0  0  0  0
    0.0130    2.6000    0.6620 O   0  0  0  0  0  0
   -1.0240    0.4570    0.4700 C   0  0  0  0  0  0
   -1.9720    0.9100    0.7460 H   0  0  0  0  0  0
   -0.9510   -0.9090    0.2180 C   0  0  0  0  0  0
   -1.8430   -1.5270    0.2930 H   0  0  0  0  0  0
    0.2720   -1.4850   -0.1270 C   0  0  0  0  0  0
    0.3230   -2.5550   -0.3180 H   0  0  0  0  0  0
    1.4260   -0.6930   -0.2160 C   0  0  0  0  0  0
    2.7030   -1.3290   -0.5540 C   0  0  0  0  0  0
    2.7350   -2.5070   -0.8930 O   0  0  0  0  0  0
    3.9490   -0.5500   -0.4510 C   0  0  0  0  0  0
    3.9270    0.8270   -0.1870 C   0  0  0  0  0  0
    2.5980    1.4870   -0.0940 C   0  0  0  0  0  0
    2.5020    2.7060   -0.1480 O   0  0  0  0  0  0
    5.1580   -1.2390   -0.6120 C   0  0  0  0  0  0
    5.1490   -2.3060   -0.8240 H   0  0  0  0  0  0
    6.3580   -0.5550   -0.4930 C   0  0  0  0  0  0
    7.5430   -1.2180   -0.6530 O   0  0  0  0  0  0
    7.3680   -2.1520   -0.8590 H   0  0  0  0  0  0
    6.3570    0.8110   -0.2020 C   0  0  0  0  0  0
    5.1500    1.5340   -0.0400 C   0  0  0  0  0  0
    5.2170    3.0190    0.2780 C   0  0  0  0  0  0
    5.2180    3.8860   -0.9850 C   0  0  0  0  0  0
    5.2040    5.3670   -0.6400 C   0  0  0  0  0  0
    5.2140    5.9690   -1.5540 H   0  0  0  0  0  0
    6.0800    5.6400   -0.0440 H   0  0  0  0  0  0
    4.3050    5.6280   -0.0720 H   0  0  0  0  0  0
    4.3540    3.6580   -1.6180 H   0  0  0  0  0  0
    6.1060    3.6700   -1.5910 H   0  0  0  0  0  0
    6.1170    3.2400    0.8660 H   0  0  0  0  0  0
    4.4090    3.3020    0.9600 H   0  0  0  0  0  0
    7.6470    1.4710   -0.0770 C   0  0  0  0  0  0
    8.0880    1.3840    1.1930 O   0  0  0  0  0  0
    8.2480    2.0570   -0.9600 O   0  0  0  0  0  0
    8.9610    1.8280    1.1940 H   0  0  0  0  0  0
   -0.3120    3.3690   -0.4490 C   0  0  0  0  0  0
   -0.2420    4.8180   -0.0710 C   0  0  0  0  0  0
   -0.3920    5.4320   -0.9640 H   0  0  0  0  0  0
    0.7440    5.0490    0.3400 H   0  0  0  0  0  0
   -1.0260    5.0500    0.6540 H   0  0  0  0  0  0
   -0.6480    2.9600   -1.5540 O   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
  3 38  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 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 22  1  0  0  0
 20 21  1  0  0  0
 22 23  2  0  0  0
 22 34  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 32  1  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 31  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 35 37  1  0  0  0
 38 39  1  0  0  0
 38 43  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
M  END
> <s_m_entry_id>
334

> <s_m_entry_name>
CamMedNP_druglike.334

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   368.342

> <r_qp_dipole>
     4.863

> <r_qp_SASA>
   587.331

> <r_qp_FOSA>
   201.345

> <r_qp_FISA>
   216.487

> <r_qp_PISA>
   169.499

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1060.118

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     8.250

> <r_qp_dip^2/V>
   0.0223080

> <r_qp_ACxDN^.5/SA>
   0.0140470

> <r_qp_glob>
   0.8560890

> <r_qp_QPpolrz>
    34.680

> <r_qp_QPlogPC16>
    11.042

> <r_qp_QPlogPoct>
    17.897

> <r_qp_QPlogPw>
    12.246

> <r_qp_QPlogPo/w>
     1.733

> <r_qp_QPlogS>
    -3.216

> <r_qp_CIQPlogS>
    -4.251

> <r_qp_QPlogHERG>
    -2.861

> <r_qp_QPPCaco>
    22.211

> <r_qp_QPlogBB>
    -1.707

> <r_qp_QPPMDCK>
    10.271

> <r_qp_QPlogKp>
    -4.432

> <r_qp_IP(eV)>
     9.897

> <r_qp_EA(eV)>
     1.657

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.460

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    61.191

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   143.790

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.008282

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 63 65  0  0  1  0            999 V2000
    2.7250   -0.5520    2.5180 C   0  0  0  0  0  0
    2.7800   -1.3030    3.7120 C   0  0  0  0  0  0
    2.0670   -2.5280    3.7530 C   0  0  0  0  0  0
    2.1380   -3.2880    4.9010 O   0  0  0  0  0  0
    0.9350   -3.1650    5.6620 C   0  0  0  0  0  0
    1.1300   -3.5740    6.6580 H   0  0  0  0  0  0
    0.1210   -3.7440    5.2160 H   0  0  0  0  0  0
    0.6350   -2.1170    5.7820 H   0  0  0  0  0  0
    1.3570   -3.0210    2.6420 C   0  0  0  0  0  0
    0.7580   -4.2450    2.7900 O   0  0  0  0  0  0
    0.0840   -4.7920    1.6640 C   0  0  0  0  0  0
   -0.3070   -5.7720    1.9520 H   0  0  0  0  0  0
    0.7720   -4.9410    0.8250 H   0  0  0  0  0  0
   -0.7670   -4.1670    1.3730 H   0  0  0  0  0  0
    1.3170   -2.2530    1.4820 C   0  0  0  0  0  0
    0.7740   -2.5800    0.6010 H   0  0  0  0  0  0
    1.9920   -1.0290    1.4210 C   0  0  0  0  0  0
    1.8710   -0.3740    0.2150 O   0  0  0  0  0  0
    2.5080    0.8260    0.0530 C   0  0  0  0  0  0
    3.2740    1.4190    1.0390 C   0  0  0  0  0  0
    3.4070    0.7380    2.3290 C   0  0  0  0  0  0
    4.0890    1.3000    3.1820 O   0  0  0  0  0  0
    2.3590    1.4590   -1.1830 C   0  0  0  0  0  0
    1.7590    0.9620   -1.9390 H   0  0  0  0  0  0
    2.9750    2.6940   -1.4330 C   0  0  0  0  0  0
    2.8800    3.3720   -2.6210 O   0  0  0  0  0  0
    1.9180    2.9210   -3.5660 C   0  0  0  0  0  0
    1.9000    3.6390   -4.3910 H   0  0  0  0  0  0
    0.9150    2.8890   -3.1300 H   0  0  0  0  0  0
    2.2030    1.9480   -3.9790 H   0  0  0  0  0  0
    3.7640    3.3000   -0.4320 C   0  0  0  0  0  0
    3.9010    2.6460    0.8030 C   0  0  0  0  0  0
    4.6630    3.2420    1.7800 O   0  0  0  0  0  0
    4.6400    2.6440    2.5700 H   0  0  0  0  0  0
    3.5900   -0.8800    4.9250 C   0  0  0  0  0  0
    3.4720    0.1940    5.1050 H   0  0  0  0  0  0
    3.1630   -1.3100    5.8350 H   0  0  0  0  0  0
    5.0520   -1.2170    4.7930 C   0  0  0  0  0  0
    5.5830   -0.5930    4.0740 H   0  0  0  0  0  0
    5.7630   -2.1510    5.4550 C   0  0  0  0  0  0
    5.2150   -3.0950    6.4890 C   0  0  0  0  0  0
    4.1620   -2.9280    6.7230 H   0  0  0  0  0  0
    5.7720   -2.9890    7.4260 H   0  0  0  0  0  0
    5.3160   -4.1290    6.1440 H   0  0  0  0  0  0
    7.2340   -2.3270    5.1800 C   0  0  0  0  0  0
    7.4340   -3.3440    4.8270 H   0  0  0  0  0  0
    7.8140   -2.1540    6.0930 H   0  0  0  0  0  0
    7.6020   -1.6330    4.4170 H   0  0  0  0  0  0
    4.4370    4.6450   -0.6500 C   0  0  0  0  0  0
    4.5120    4.8570   -1.7230 H   0  0  0  0  0  0
    5.4730    4.5670   -0.2920 H   0  0  0  0  0  0
    3.7030    5.7920    0.0690 C   0  0  2  0  0  0
    2.5030    6.1140   -0.6360 O   0  0  0  0  0  0
    2.1220    6.8920   -0.1960 H   0  0  0  0  0  0
    3.3940    5.4740    1.0720 H   0  0  0  0  0  0
    4.5470    7.0480    0.1700 C   0  0  0  0  0  0
    4.9300    7.7350   -1.1130 C   0  0  0  0  0  0
    4.0380    8.0230   -1.6790 H   0  0  0  0  0  0
    5.5420    7.0770   -1.7370 H   0  0  0  0  0  0
    5.5100    8.6470   -0.9320 H   0  0  0  0  0  0
    4.9390    7.5340    1.3600 C   0  0  0  0  0  0
    5.5430    8.4330    1.4370 H   0  0  0  0  0  0
    4.6730    7.0410    2.2910 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  9  2  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  1  0  0  0
  9 15  1  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  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 32  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 31  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
 31 32  2  0  0  0
 31 49  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 52 53  1  0  0  0
 52 55  1  0  0  0
 52 56  1  0  0  0
 53 54  1  0  0  0
 56 57  1  0  0  0
 56 61  2  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
M  END
> <s_m_entry_id>
335

> <s_m_entry_name>
CamMedNP_druglike.335

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   454.519

> <r_qp_dipole>
     5.073

> <r_qp_SASA>
   773.131

> <r_qp_FOSA>
   566.065

> <r_qp_FISA>
    71.911

> <r_qp_PISA>
   135.156

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1429.243

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0180060

> <r_qp_ACxDN^.5/SA>
   0.0080190

> <r_qp_glob>
   0.7936870

> <r_qp_QPpolrz>
    45.914

> <r_qp_QPlogPC16>
    13.248

> <r_qp_QPlogPoct>
    19.598

> <r_qp_QPlogPw>
     8.354

> <r_qp_QPlogPo/w>
     5.316

> <r_qp_QPlogS>
    -6.394

> <r_qp_CIQPlogS>
    -6.817

> <r_qp_QPlogHERG>
    -5.515

> <r_qp_QPPCaco>
  2060.483

> <r_qp_QPlogBB>
    -0.800

> <r_qp_QPPMDCK>
  1080.721

> <r_qp_QPlogKp>
    -1.409

> <r_qp_IP(eV)>
     8.877

> <r_qp_EA(eV)>
     0.830

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.847

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.222

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.007165

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 60 63  0  0  1  0            999 V2000
    2.4780   -0.4890    2.8700 C   0  0  0  0  0  0
    2.6030   -1.4060    3.9400 C   0  0  0  0  0  0
    1.8700   -2.6170    3.8680 C   0  0  0  0  0  0
    2.0310   -3.5220    4.8900 O   0  0  0  0  0  0
    0.8040   -3.8250    5.5540 C   0  0  0  0  0  0
    1.0390   -4.0420    6.6000 H   0  0  0  0  0  0
    0.3510   -4.7220    5.1230 H   0  0  0  0  0  0
    0.0950   -2.9890    5.5380 H   0  0  0  0  0  0
    1.0700   -2.9110    2.7570 C   0  0  0  0  0  0
    0.4140   -4.1090    2.6790 O   0  0  0  0  0  0
   -0.2270   -4.2040    1.4180 C   0  0  0  0  0  0
   -0.7530   -5.1600    1.3480 H   0  0  0  0  0  0
    0.5210   -4.1410    0.6230 H   0  0  0  0  0  0
   -0.9430   -3.3860    1.3100 H   0  0  0  0  0  0
    0.9520   -1.9980    1.7180 C   0  0  0  0  0  0
    0.3300   -2.2080    0.8530 H   0  0  0  0  0  0
    1.6530   -0.7910    1.7750 C   0  0  0  0  0  0
    1.4600    0.0260    0.6840 O   0  0  0  0  0  0
    2.1260    1.2200    0.6330 C   0  0  0  0  0  0
    2.9830    1.6580    1.6410 C   0  0  0  0  0  0
    3.1800    0.8040    2.8150 C   0  0  0  0  0  0
    3.9280    1.2330    3.6890 O   0  0  0  0  0  0
    1.9080    2.0130   -0.4960 C   0  0  0  0  0  0
    1.2420    1.6940   -1.2900 H   0  0  0  0  0  0
    2.5720    3.2220   -0.5770 C   0  0  0  0  0  0
    2.4440    4.1020   -1.6180 O   0  0  0  0  0  0
    3.5130    5.0720   -1.4030 C   0  0  2  0  0  0
    4.3570    4.7270   -2.0190 H   0  0  0  0  0  0
    3.4240    3.6650    0.4210 C   0  0  0  0  0  0
    3.6360    2.8930    1.5430 C   0  0  0  0  0  0
    4.4670    3.3560    2.5240 O   0  0  0  0  0  0
    4.4780    2.6650    3.2340 H   0  0  0  0  0  0
    3.5010   -1.1690    5.1430 C   0  0  0  0  0  0
    3.4290   -0.1280    5.4730 H   0  0  0  0  0  0
    3.1170   -1.7100    6.0130 H   0  0  0  0  0  0
    4.9410   -1.5150    4.8660 C   0  0  0  0  0  0
    5.4360   -0.8230    4.1840 H   0  0  0  0  0  0
    5.6710   -2.5340    5.3620 C   0  0  0  0  0  0
    5.1730   -3.5800    6.3190 C   0  0  0  0  0  0
    5.8000   -3.5950    7.2170 H   0  0  0  0  0  0
    5.2200   -4.5690    5.8510 H   0  0  0  0  0  0
    4.1460   -3.4220    6.6500 H   0  0  0  0  0  0
    7.1130   -2.7050    4.9580 C   0  0  0  0  0  0
    7.7620   -2.6520    5.8390 H   0  0  0  0  0  0
    7.4450   -1.9340    4.2550 H   0  0  0  0  0  0
    7.2580   -3.6780    4.4770 H   0  0  0  0  0  0
    3.9180    5.0180    0.0840 C   0  0  0  0  0  0
    4.9990    5.1260    0.2060 H   0  0  0  0  0  0
    3.4010    5.7640    0.6960 H   0  0  0  0  0  0
    3.0800    6.4770   -1.8930 C   0  0  0  0  0  0
    2.0230    6.9660   -1.0580 O   0  0  0  0  0  0
    1.7260    7.8220   -1.4130 H   0  0  0  0  0  0
    2.5540    6.4200   -3.3320 C   0  0  0  0  0  0
    1.6470    5.8080   -3.4000 H   0  0  0  0  0  0
    3.3040    6.0130   -4.0180 H   0  0  0  0  0  0
    2.2710    7.4190   -3.6840 H   0  0  0  0  0  0
    4.2440    7.4690   -1.7990 C   0  0  0  0  0  0
    5.1000    7.1420   -2.3980 H   0  0  0  0  0  0
    4.5720    7.6010   -0.7620 H   0  0  0  0  0  0
    3.9390    8.4620   -2.1490 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  9  2  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  1  0  0  0
  9 15  1  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  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 30  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 27 50  1  0  0  0
 29 30  2  0  0  0
 29 47  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 50 57  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
M  END
> <s_m_entry_id>
336

> <s_m_entry_name>
CamMedNP_druglike.336

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   440.492

> <r_qp_dipole>
     3.649

> <r_qp_SASA>
   735.813

> <r_qp_FOSA>
   530.579

> <r_qp_FISA>
    89.749

> <r_qp_PISA>
   115.485

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1342.351

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0099200

> <r_qp_ACxDN^.5/SA>
   0.0071350

> <r_qp_glob>
   0.7997880

> <r_qp_QPpolrz>
    44.175

> <r_qp_QPlogPC16>
    12.409

> <r_qp_QPlogPoct>
    18.520

> <r_qp_QPlogPw>
     7.978

> <r_qp_QPlogPo/w>
     5.027

> <r_qp_QPlogS>
    -6.584

> <r_qp_CIQPlogS>
    -6.968

> <r_qp_QPlogHERG>
    -5.322

> <r_qp_QPPCaco>
  1395.752

> <r_qp_QPlogBB>
    -0.794

> <r_qp_QPPMDCK>
   709.366

> <r_qp_QPlogKp>
    -2.095

> <r_qp_IP(eV)>
     8.901

> <r_qp_EA(eV)>
     0.818

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.938

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.514

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000923

$$$$
ZTF_UY_021
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
    1.3190   -0.0970    1.9010 C   0  0  0  0  0  0
    0.0740    0.2960    2.4210 C   0  0  0  0  0  0
   -0.8060   -0.7140    2.8490 C   0  0  0  0  0  0
   -2.0580   -0.3810    3.3050 O   0  0  0  0  0  0
   -2.4280    0.2920    2.6720 H   0  0  0  0  0  0
   -3.0420    1.1820    1.7640 O   0  0  0  0  0  0
   -4.0050    1.2180    1.5900 H   0  0  0  0  0  0
   -0.4550   -2.0750    2.8170 C   0  0  0  0  0  0
   -1.3970   -2.9580    3.2770 O   0  0  0  0  0  0
   -1.0570   -4.3370    3.2850 C   0  0  0  0  0  0
   -1.9060   -4.8890    3.7000 H   0  0  0  0  0  0
   -0.1910   -4.5280    3.9280 H   0  0  0  0  0  0
   -0.8860   -4.7070    2.2690 H   0  0  0  0  0  0
    0.7950   -2.4340    2.3120 C   0  0  0  0  0  0
    1.1080   -3.4720    2.2570 H   0  0  0  0  0  0
    1.6700   -1.4450    1.8480 C   0  0  0  0  0  0
    2.9780   -1.8280    1.2950 C   0  0  0  0  0  0
    3.3050   -3.0080    1.2360 O   0  0  0  0  0  0
    3.8600   -0.7310    0.8250 C   0  0  0  0  0  0
    5.1860   -0.9790    0.2320 C   0  0  0  0  0  0
    3.3820    0.5150    0.9340 C   0  0  0  0  0  0
    3.9160    1.4000    0.6100 H   0  0  0  0  0  0
    2.1660    0.8880    1.4480 O   0  0  0  0  0  0
    5.3250   -1.9050   -0.8280 C   0  0  0  0  0  0
    4.4550   -2.4410   -1.2030 H   0  0  0  0  0  0
    6.5720   -2.1570   -1.4120 C   0  0  0  0  0  0
    6.6780   -2.8680   -2.2230 H   0  0  0  0  0  0
    7.6610   -1.4740   -0.9170 C   0  0  0  0  0  0
    7.5400   -0.5750    0.1160 C   0  0  0  0  0  0
    8.7320   -0.0140    0.4560 O   0  0  0  0  0  0
    9.6170   -0.6640   -0.4800 C   0  0  0  0  0  0
    8.9420   -1.5910   -1.3560 O   0  0  0  0  0  0
   10.3840   -1.2090    0.0830 H   0  0  0  0  0  0
   10.1060    0.1030   -1.0910 H   0  0  0  0  0  0
    6.3240   -0.3060    0.7110 C   0  0  0  0  0  0
    6.2680    0.4020    1.5310 H   0  0  0  0  0  0
   -0.2920    1.7640    2.5150 C   0  0  0  0  0  0
    0.6220    2.3400    2.7080 H   0  0  0  0  0  0
   -0.9070    1.9380    3.4040 H   0  0  0  0  0  0
   -0.9530    2.3040    1.2370 C   0  0  0  0  0  0
   -0.6630    1.6720    0.3860 H   0  0  0  0  0  0
   -0.5420    3.3010    1.0270 H   0  0  0  0  0  0
   -2.4920    2.4180    1.2870 C   0  0  0  0  0  0
   -3.0350    2.6810   -0.1230 C   0  0  0  0  0  0
   -4.1280    2.7550   -0.1160 H   0  0  0  0  0  0
   -2.7870    1.8520   -0.7960 H   0  0  0  0  0  0
   -2.6290    3.6060   -0.5450 H   0  0  0  0  0  0
   -2.9510    3.5310    2.2340 C   0  0  0  0  0  0
   -2.6620    3.3250    3.2690 H   0  0  0  0  0  0
   -4.0440    3.6100    2.2380 H   0  0  0  0  0  0
   -2.5380    4.5030    1.9440 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  8  2  0  0  0
  4  5  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  8  9  1  0  0  0
  8 14  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  2  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
 20 24  2  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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
 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
 40 43  1  0  0  0
 43 44  1  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
M  END
> <s_m_entry_id>
337

> <s_m_entry_name>
CamMedNP_druglike.337

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   398.412

> <r_qp_dipole>
     8.149

> <r_qp_SASA>
   637.774

> <r_qp_FOSA>
   364.356

> <r_qp_FISA>
    79.133

> <r_qp_PISA>
   194.284

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1164.926

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0569980

> <r_qp_ACxDN^.5/SA>
   0.0138590

> <r_qp_glob>
   0.8395190

> <r_qp_QPpolrz>
    37.827

> <r_qp_QPlogPC16>
    11.424

> <r_qp_QPlogPoct>
    19.116

> <r_qp_QPlogPw>
    10.655

> <r_qp_QPlogPo/w>
     3.546

> <r_qp_QPlogS>
    -4.473

> <r_qp_CIQPlogS>
    -5.841

> <r_qp_QPlogHERG>
    -5.055

> <r_qp_QPPCaco>
  1759.860

> <r_qp_QPlogBB>
    -0.607

> <r_qp_QPPMDCK>
   911.345

> <r_qp_QPlogKp>
    -1.621

> <r_qp_IP(eV)>
     8.614

> <r_qp_EA(eV)>
     0.448

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.262

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.309

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.3205

$$$$
PTA_UDS_148
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.4510    0.7400   -0.1240 C   0  0  0  0  0  0
    0.2370    1.4240   -0.2450 C   0  0  0  0  0  0
    0.2430    2.4050   -0.7090 H   0  0  0  0  0  0
   -0.9440    0.8400    0.2240 C   0  0  0  0  0  0
   -2.1920    1.3970    0.1690 O   0  0  0  0  0  0
   -2.3020    2.6840   -0.4260 C   0  0  0  0  0  0
   -3.3550    2.9790   -0.3930 H   0  0  0  0  0  0
   -1.9950    2.6610   -1.4770 H   0  0  0  0  0  0
   -1.7300    3.4290    0.1370 H   0  0  0  0  0  0
   -0.8980   -0.4300    0.8110 C   0  0  0  0  0  0
   -1.8110   -0.8940    1.1760 H   0  0  0  0  0  0
    0.3130   -1.1040    0.9280 C   0  0  0  0  0  0
    0.3050   -2.3460    1.5040 O   0  0  0  0  0  0
    1.2370   -2.6790    1.4950 H   0  0  0  0  0  0
    1.4870   -0.5150    0.4630 C   0  0  0  0  0  0
    2.7680   -1.2070    0.5820 C   0  0  0  0  0  0
    2.7820   -2.3280    1.0870 O   0  0  0  0  0  0
    3.9700   -0.5060    0.0680 C   0  0  0  0  0  0
    5.2090   -1.1190    0.1350 O   0  0  0  0  0  0
    5.6180   -1.3800    1.4760 C   0  0  0  0  0  0
    6.6980   -1.5560    1.4670 H   0  0  0  0  0  0
    5.1380   -2.2840    1.8630 H   0  0  0  0  0  0
    5.4190   -0.5270    2.1340 H   0  0  0  0  0  0
    3.7900    0.6940   -0.5160 C   0  0  0  0  0  0
    4.9040    1.4610   -1.1080 C   0  0  0  0  0  0
    2.5740    1.3570   -0.6090 O   0  0  0  0  0  0
    5.7560    0.8900   -2.0640 C   0  0  0  0  0  0
    5.5980   -0.1440   -2.3630 H   0  0  0  0  0  0
    6.7990    1.6330   -2.6360 C   0  0  0  0  0  0
    7.5990    1.0130   -3.5560 O   0  0  0  0  0  0
    7.3210    0.0870   -3.6560 H   0  0  0  0  0  0
    7.0040    2.9670   -2.2720 C   0  0  0  0  0  0
    7.9570    3.8420   -2.7200 O   0  0  0  0  0  0
    8.9030    3.3820   -3.6740 C   0  0  0  0  0  0
    9.5780    4.2150   -3.8960 H   0  0  0  0  0  0
    8.4160    3.1020   -4.6140 H   0  0  0  0  0  0
    9.5150    2.5700   -3.2690 H   0  0  0  0  0  0
    6.1430    3.5380   -1.3250 C   0  0  0  0  0  0
    6.2830    4.5760   -1.0310 H   0  0  0  0  0  0
    5.1040    2.7980   -0.7500 C   0  0  0  0  0  0
    4.4560    3.2790   -0.0200 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 26  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 15  2  0  0  0
 13 14  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 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
 24 26  1  0  0  0
 25 27  2  0  0  0
 25 40  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 32  2  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
338

> <s_m_entry_name>
CamMedNP_druglike.338

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.320

> <r_qp_dipole>
     4.326

> <r_qp_SASA>
   583.967

> <r_qp_FOSA>
   263.933

> <r_qp_FISA>
   108.389

> <r_qp_PISA>
   211.646

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1016.002

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0184190

> <r_qp_ACxDN^.5/SA>
   0.0089900

> <r_qp_glob>
   0.8369630

> <r_qp_QPpolrz>
    33.317

> <r_qp_QPlogPC16>
    10.107

> <r_qp_QPlogPoct>
    15.200

> <r_qp_QPlogPw>
     8.834

> <r_qp_QPlogPo/w>
     2.949

> <r_qp_QPlogS>
    -4.217

> <r_qp_CIQPlogS>
    -5.077

> <r_qp_QPlogHERG>
    -5.179

> <r_qp_QPPCaco>
   929.072

> <r_qp_QPlogBB>
    -0.769

> <r_qp_QPPMDCK>
   456.894

> <r_qp_QPlogKp>
    -2.291

> <r_qp_IP(eV)>
     9.004

> <r_qp_EA(eV)>
     0.881

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.156

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.178

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.106643

$$$$
PTA_UDS_150
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.4160    0.6640   -0.0970 C   0  0  0  0  0  0
    0.2020    1.3480   -0.1490 C   0  0  0  0  0  0
    0.1560    2.3410   -0.5900 H   0  0  0  0  0  0
   -0.9640    0.7650    0.3660 C   0  0  0  0  0  0
   -2.0830    1.5440    0.2580 O   0  0  0  0  0  0
   -3.2890    1.0140    0.7940 C   0  0  0  0  0  0
   -4.0770    1.7580    0.6420 H   0  0  0  0  0  0
   -3.2000    0.8400    1.8720 H   0  0  0  0  0  0
   -3.5880    0.1010    0.2690 H   0  0  0  0  0  0
   -0.9050   -0.5130    0.9290 C   0  0  0  0  0  0
   -1.7820   -1.0050    1.3370 H   0  0  0  0  0  0
    0.3110   -1.1920    0.9760 C   0  0  0  0  0  0
    0.3220   -2.4430    1.5350 O   0  0  0  0  0  0
    1.2490   -2.7820    1.4840 H   0  0  0  0  0  0
    1.4680   -0.6010    0.4670 C   0  0  0  0  0  0
    2.7500   -1.2970    0.5190 C   0  0  0  0  0  0
    2.7970   -2.4370    0.9770 O   0  0  0  0  0  0
    3.9300   -0.5700    0.0050 C   0  0  0  0  0  0
    5.1810   -1.1880    0.1110 O   0  0  0  0  0  0
    3.7460    0.6450   -0.5400 C   0  0  0  0  0  0
    4.8570    1.4500   -1.0770 C   0  0  0  0  0  0
    2.5190    1.2910   -0.6180 O   0  0  0  0  0  0
    5.7140    0.9510   -2.0700 C   0  0  0  0  0  0
    5.5780   -0.0520   -2.4680 H   0  0  0  0  0  0
    6.7520    1.7410   -2.5730 C   0  0  0  0  0  0
    7.4130    1.3510   -3.3420 H   0  0  0  0  0  0
    6.9330    3.0330   -2.0920 C   0  0  0  0  0  0
    7.9570    3.7700   -2.6130 O   0  0  0  0  0  0
    7.9630    4.6410   -2.1830 H   0  0  0  0  0  0
    6.0920    3.5510   -1.1120 C   0  0  0  0  0  0
    6.2200    4.5590   -0.7300 H   0  0  0  0  0  0
    5.0540    2.7590   -0.6090 C   0  0  0  0  0  0
    4.4000    3.1720    0.1570 H   0  0  0  0  0  0
    5.6710   -1.1000    1.3900 C   0  0  0  0  0  0
    6.9780   -1.8310    1.4690 C   0  0  0  0  0  0
    7.3500   -1.7990    2.4970 H   0  0  0  0  0  0
    7.7100   -1.3500    0.8160 H   0  0  0  0  0  0
    6.8360   -2.8770    1.1850 H   0  0  0  0  0  0
    5.1580   -0.5100    2.3330 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 21 23  2  0  0  0
 21 32  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
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 39  2  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>
339

> <s_m_entry_name>
CamMedNP_druglike.339

> <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>
-2

> <r_qp_mol_MW>
   342.304

> <r_qp_dipole>
     4.317

> <r_qp_SASA>
   575.654

> <r_qp_FOSA>
   181.323

> <r_qp_FISA>
   162.907

> <r_qp_PISA>
   231.425

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1009.304

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0184640

> <r_qp_ACxDN^.5/SA>
   0.0108570

> <r_qp_glob>
   0.8453140

> <r_qp_QPpolrz>
    33.880

> <r_qp_QPlogPC16>
    10.588

> <r_qp_QPlogPoct>
    16.301

> <r_qp_QPlogPw>
    10.525

> <r_qp_QPlogPo/w>
     2.171

> <r_qp_QPlogS>
    -3.863

> <r_qp_CIQPlogS>
    -4.644

> <r_qp_QPlogHERG>
    -5.139

> <r_qp_QPPCaco>
   282.525

> <r_qp_QPlogBB>
    -1.198

> <r_qp_QPPMDCK>
   126.185

> <r_qp_QPlogKp>
    -3.323

> <r_qp_IP(eV)>
     9.204

> <r_qp_EA(eV)>
     0.892

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.008

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.526

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   116.748

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.021183

$$$$
PTA_UDS_152
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.5310    0.9520   -0.1830 C   0  0  0  0  0  0
    0.3330    1.6360    0.0110 C   0  0  0  0  0  0
    0.2450    2.6830   -0.2650 H   0  0  0  0  0  0
   -0.7590    0.9680    0.5640 C   0  0  0  0  0  0
   -1.9100    1.6800    0.7350 O   0  0  0  0  0  0
   -2.5950    1.0990    1.1080 H   0  0  0  0  0  0
   -0.6730   -0.3740    0.9270 C   0  0  0  0  0  0
   -1.5160   -0.9030    1.3590 H   0  0  0  0  0  0
    0.5280   -1.0500    0.7300 C   0  0  0  0  0  0
    0.5860   -2.3680    1.0980 O   0  0  0  0  0  0
    1.4960   -2.6940    0.8950 H   0  0  0  0  0  0
    1.6260   -0.3870    0.1760 C   0  0  0  0  0  0
    2.8940   -1.0800   -0.0290 C   0  0  0  0  0  0
    2.9920   -2.2610    0.2970 O   0  0  0  0  0  0
    4.0040   -0.2980   -0.6100 C   0  0  0  0  0  0
    5.2300   -0.9550   -0.8380 O   0  0  0  0  0  0
    3.7810    0.9860   -0.9420 C   0  0  0  0  0  0
    4.8160    1.8540   -1.5370 C   0  0  0  0  0  0
    2.5780    1.6480   -0.7270 O   0  0  0  0  0  0
    5.5440    1.4710   -2.6700 C   0  0  0  0  0  0
    5.3730    0.5070   -3.1450 H   0  0  0  0  0  0
    6.5040    2.3270   -3.2220 C   0  0  0  0  0  0
    7.0620    2.0130   -4.1010 H   0  0  0  0  0  0
    6.7500    3.5840   -2.6620 C   0  0  0  0  0  0
    7.7080    4.3210   -3.3020 O   0  0  0  0  0  0
    7.9970    5.6080   -2.7690 C   0  0  0  0  0  0
    8.7790    6.0590   -3.3880 H   0  0  0  0  0  0
    8.3820    5.5350   -1.7470 H   0  0  0  0  0  0
    7.1180    6.2600   -2.8160 H   0  0  0  0  0  0
    6.0230    3.9770   -1.5390 C   0  0  0  0  0  0
    6.1710    4.9440   -1.0700 H   0  0  0  0  0  0
    5.0630    3.1190   -0.9840 C   0  0  0  0  0  0
    4.5080    3.4550   -0.1100 H   0  0  0  0  0  0
    6.0880   -1.2380    0.1860 C   0  0  0  0  0  0
    5.7800   -0.6440    1.5320 C   0  0  0  0  0  0
    5.6660    0.4400    1.4590 H   0  0  0  0  0  0
    6.6240   -0.8360    2.2020 H   0  0  0  0  0  0
    4.8960   -1.1100    1.9700 H   0  0  0  0  0  0
    7.0890   -1.9260    0.0010 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 32  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
 24 30  1  0  0  0
 25 26  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  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 39  2  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>
340

> <s_m_entry_name>
CamMedNP_druglike.340

> <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>
-2

> <r_qp_mol_MW>
   342.304

> <r_qp_dipole>
     8.372

> <r_qp_SASA>
   570.293

> <r_qp_FOSA>
   156.077

> <r_qp_FISA>
   181.288

> <r_qp_PISA>
   232.927

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   999.368

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0701400

> <r_qp_ACxDN^.5/SA>
   0.0109590

> <r_qp_glob>
   0.8476510

> <r_qp_QPpolrz>
    33.497

> <r_qp_QPlogPC16>
    10.639

> <r_qp_QPlogPoct>
    16.974

> <r_qp_QPlogPw>
    10.648

> <r_qp_QPlogPo/w>
     1.976

> <r_qp_QPlogS>
    -3.788

> <r_qp_CIQPlogS>
    -4.644

> <r_qp_QPlogHERG>
    -5.108

> <r_qp_QPPCaco>
   189.123

> <r_qp_QPlogBB>
    -1.360

> <r_qp_QPPMDCK>
    81.770

> <r_qp_QPlogKp>
    -3.656

> <r_qp_IP(eV)>
     9.398

> <r_qp_EA(eV)>
     1.137

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.032

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.262

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   118.493

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.012131

$$$$
PTA_UDS_158
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.6110    1.2560   -0.3700 C   0  0  0  0  0  0
    0.5900    2.1360   -0.0160 C   0  0  0  0  0  0
    0.8060    3.1960    0.0720 H   0  0  0  0  0  0
   -0.6940    1.6380    0.2200 C   0  0  0  0  0  0
   -1.7010    2.5000    0.5700 O   0  0  0  0  0  0
   -0.9820    0.2680    0.0940 C   0  0  0  0  0  0
   -2.2720   -0.1040    0.3740 O   0  0  0  0  0  0
   -2.8120   -1.1350   -0.4450 C   0  0  0  0  0  0
   -3.8990   -1.0040   -0.4660 H   0  0  0  0  0  0
   -2.6100   -2.1160   -0.0060 H   0  0  0  0  0  0
   -2.4560   -1.0800   -1.4800 H   0  0  0  0  0  0
    0.0590   -0.6070   -0.2440 C   0  0  0  0  0  0
   -0.1720   -1.9600   -0.3180 O   0  0  0  0  0  0
   -1.3570    3.4070    0.6170 H   0  0  0  0  0  0
    0.6760   -2.4010   -0.5740 H   0  0  0  0  0  0
    1.3480   -0.1020   -0.4780 C   0  0  0  0  0  0
    2.4520   -0.9980   -0.8340 C   0  0  0  0  0  0
    2.2150   -2.2010   -0.9360 O   0  0  0  0  0  0
    3.7870   -0.3910   -1.0520 C   0  0  0  0  0  0
    4.8530   -1.1960   -1.4140 O   0  0  0  0  0  0
    5.2350   -2.0820   -0.3640 C   0  0  0  0  0  0
    6.2060   -2.5120   -0.6260 H   0  0  0  0  0  0
    4.5220   -2.9050   -0.2590 H   0  0  0  0  0  0
    5.3460   -1.5500    0.5880 H   0  0  0  0  0  0
    3.8910    0.9470   -0.9520 C   0  0  0  0  0  0
    5.1610    1.6680   -1.1800 C   0  0  0  0  0  0
    2.8510    1.7930   -0.5950 O   0  0  0  0  0  0
    5.8960    1.5090   -2.3610 C   0  0  0  0  0  0
    5.5540    0.8300   -3.1390 H   0  0  0  0  0  0
    7.0830    2.2230   -2.5630 C   0  0  0  0  0  0
    7.5560    3.1140   -1.5960 C   0  0  0  0  0  0
    8.7240    3.7490   -1.9210 O   0  0  0  0  0  0
    9.2450    4.6700   -0.9710 C   0  0  0  0  0  0
   10.1710    5.0840   -1.3800 H   0  0  0  0  0  0
    9.4920    4.1680   -0.0290 H   0  0  0  0  0  0
    8.5520    5.5020   -0.8060 H   0  0  0  0  0  0
    6.8260    3.2850   -0.4200 C   0  0  0  0  0  0
    7.1490    3.9670    0.3600 H   0  0  0  0  0  0
    5.6370    2.5700   -0.2160 C   0  0  0  0  0  0
    5.0870    2.7250    0.7100 H   0  0  0  0  0  0
    7.6420    2.0850   -3.4860 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  1 27  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
  5 14  1  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 16  2  0  0  0
 13 15  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 25  2  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  1  0  0  0
 26 28  2  0  0  0
 26 39  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  2  0  0  0
 30 41  1  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
341

> <s_m_entry_name>
CamMedNP_druglike.341

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.320

> <r_qp_dipole>
     6.714

> <r_qp_SASA>
   581.081

> <r_qp_FOSA>
   261.741

> <r_qp_FISA>
   107.373

> <r_qp_PISA>
   211.967

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1014.547

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0444270

> <r_qp_ACxDN^.5/SA>
   0.0090350

> <r_qp_glob>
   0.8403180

> <r_qp_QPpolrz>
    33.262

> <r_qp_QPlogPC16>
    10.097

> <r_qp_QPlogPoct>
    15.544

> <r_qp_QPlogPw>
     8.823

> <r_qp_QPlogPo/w>
     2.948

> <r_qp_QPlogS>
    -4.167

> <r_qp_CIQPlogS>
    -5.077

> <r_qp_QPlogHERG>
    -5.127

> <r_qp_QPPCaco>
   949.915

> <r_qp_QPlogBB>
    -0.752

> <r_qp_QPPMDCK>
   467.983

> <r_qp_QPlogKp>
    -2.272

> <r_qp_IP(eV)>
     8.852

> <r_qp_EA(eV)>
     0.908

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.154

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.294

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.12532

$$$$
JFA_UY_031
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.1610    0.4900    0.1940 C   0  0  0  0  0  0
    0.0180    1.2950    0.1480 C   0  0  0  0  0  0
    0.0970    2.3190    0.5000 H   0  0  0  0  0  0
   -1.1840    0.7820   -0.3530 C   0  0  0  0  0  0
   -2.3650    1.4640   -0.4660 O   0  0  0  0  0  0
   -2.3640    2.8320   -0.0730 C   0  0  0  0  0  0
   -3.3700    3.2290   -0.2420 H   0  0  0  0  0  0
   -1.6670    3.4170   -0.6820 H   0  0  0  0  0  0
   -2.1400    2.9340    0.9940 H   0  0  0  0  0  0
   -1.2350   -0.5470   -0.7900 C   0  0  0  0  0  0
   -2.1650   -0.9560   -1.1770 H   0  0  0  0  0  0
   -0.1020   -1.3510   -0.7230 C   0  0  0  0  0  0
   -0.2130   -2.6480   -1.1490 O   0  0  0  0  0  0
    0.6680   -3.0780   -1.0160 H   0  0  0  0  0  0
    1.0950   -0.8340   -0.2280 C   0  0  0  0  0  0
    2.2840   -1.6860   -0.1150 C   0  0  0  0  0  0
    2.2090   -2.8520   -0.4990 O   0  0  0  0  0  0
    3.5120   -1.0810    0.5220 C   0  0  2  0  0  0
    4.3910   -1.5530    0.0660 H   0  0  0  0  0  0
    3.3910   -1.3620    1.9270 O   0  0  0  0  0  0
    3.5110    0.4300    0.2390 C   0  0  2  0  0  0
    3.5630    0.6040   -0.8470 H   0  0  0  0  0  0
    4.7130    1.1260    0.8600 C   0  0  0  0  0  0
    2.2990    1.0630    0.6950 O   0  0  0  0  0  0
    5.9500    1.1110    0.1920 C   0  0  0  0  0  0
    6.0490    0.6180   -0.7730 H   0  0  0  0  0  0
    7.0750    1.7210    0.7540 C   0  0  0  0  0  0
    8.0180    1.6930    0.2160 H   0  0  0  0  0  0
    6.9690    2.3470    1.9920 C   0  0  0  0  0  0
    8.0430    2.9530    2.5780 O   0  0  0  0  0  0
    8.8190    2.8180    2.0100 H   0  0  0  0  0  0
    5.7570    2.3720    2.6720 C   0  0  0  0  0  0
    5.6870    2.8620    3.6390 H   0  0  0  0  0  0
    4.6340    1.7610    2.1110 C   0  0  0  0  0  0
    3.6960    1.7820    2.6610 H   0  0  0  0  0  0
    4.5000   -1.8600    2.5420 C   0  0  0  0  0  0
    4.2190   -2.0640    4.0000 C   0  0  0  0  0  0
    5.1070   -2.4770    4.4860 H   0  0  0  0  0  0
    3.3950   -2.7710    4.1230 H   0  0  0  0  0  0
    3.9780   -1.1060    4.4680 H   0  0  0  0  0  0
    5.5700   -2.1050    2.0070 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 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
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 23 25  2  0  0  0
 23 34  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 41  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
M  END
> <s_m_entry_id>
342

> <s_m_entry_name>
CamMedNP_druglike.342

> <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>
-2

> <r_qp_mol_MW>
   344.320

> <r_qp_dipole>
     4.772

> <r_qp_SASA>
   583.368

> <r_qp_FOSA>
   200.028

> <r_qp_FISA>
   167.854

> <r_qp_PISA>
   215.486

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1028.594

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0221410

> <r_qp_ACxDN^.5/SA>
   0.0102850

> <r_qp_glob>
   0.8447310

> <r_qp_QPpolrz>
    34.500

> <r_qp_QPlogPC16>
    10.694

> <r_qp_QPlogPoct>
    16.435

> <r_qp_QPlogPw>
    10.223

> <r_qp_QPlogPo/w>
     2.331

> <r_qp_QPlogS>
    -4.093

> <r_qp_CIQPlogS>
    -4.653

> <r_qp_QPlogHERG>
    -5.072

> <r_qp_QPPCaco>
   253.594

> <r_qp_QPlogBB>
    -1.246

> <r_qp_QPPMDCK>
   112.278

> <r_qp_QPlogKp>
    -3.470

> <r_qp_IP(eV)>
     9.265

> <r_qp_EA(eV)>
     0.740

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.091

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.621

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   116.743

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.009148

$$$$
PTA_UDS_159
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.6670    1.2190   -0.3420 C   0  0  0  0  0  0
    0.6500    2.1070    0.0150 C   0  0  0  0  0  0
    0.8930    3.1630    0.0770 H   0  0  0  0  0  0
   -0.6400    1.6310    0.2820 C   0  0  0  0  0  0
   -1.7020    2.4240    0.6390 O   0  0  0  0  0  0
   -0.9090    0.2510    0.1690 C   0  0  0  0  0  0
   -2.1850   -0.1600    0.4740 O   0  0  0  0  0  0
   -2.7760   -0.9890   -0.5240 C   0  0  0  0  0  0
   -3.8540   -0.8010   -0.5140 H   0  0  0  0  0  0
   -2.6240   -2.0440   -0.2780 H   0  0  0  0  0  0
   -2.4090   -0.7670   -1.5330 H   0  0  0  0  0  0
    0.1230   -0.6350   -0.1690 C   0  0  0  0  0  0
   -0.1240   -1.9860   -0.2240 O   0  0  0  0  0  0
   -1.4680    3.8180    0.7850 C   0  0  0  0  0  0
   -2.4100    4.2860    1.0880 H   0  0  0  0  0  0
   -1.1640    4.2680   -0.1660 H   0  0  0  0  0  0
   -0.7310    4.0160    1.5700 H   0  0  0  0  0  0
    0.7170   -2.4380   -0.4810 H   0  0  0  0  0  0
    1.4060   -0.1400   -0.4280 C   0  0  0  0  0  0
    2.5030   -1.0420   -0.7840 C   0  0  0  0  0  0
    2.2640   -2.2450   -0.8660 O   0  0  0  0  0  0
    3.8360   -0.4380   -1.0270 C   0  0  0  0  0  0
    4.8990   -1.2470   -1.3870 O   0  0  0  0  0  0
    5.2800   -2.1330   -0.3370 C   0  0  0  0  0  0
    6.2580   -2.5520   -0.5920 H   0  0  0  0  0  0
    4.5750   -2.9640   -0.2440 H   0  0  0  0  0  0
    5.3760   -1.6040    0.6180 H   0  0  0  0  0  0
    3.9400    0.9010   -0.9480 C   0  0  0  0  0  0
    5.2070    1.6180   -1.1980 C   0  0  0  0  0  0
    2.9040    1.7530   -0.5920 O   0  0  0  0  0  0
    5.9270    1.4450   -2.3900 C   0  0  0  0  0  0
    5.5720    0.7590   -3.1560 H   0  0  0  0  0  0
    7.1110    2.1540   -2.6160 C   0  0  0  0  0  0
    7.5780    3.0440   -1.6560 C   0  0  0  0  0  0
    8.7350    3.7180   -1.9190 O   0  0  0  0  0  0
    8.9370    4.2960   -1.1650 H   0  0  0  0  0  0
    6.8780    3.2380   -0.4690 C   0  0  0  0  0  0
    7.2320    3.9320    0.2870 H   0  0  0  0  0  0
    5.6940    2.5280   -0.2440 C   0  0  0  0  0  0
    5.1540    2.6900    0.6860 H   0  0  0  0  0  0
    7.6640    2.0130   -3.5410 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 30  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
  5 14  1  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 19  2  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
 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 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
 28 30  1  0  0  0
 29 31  2  0  0  0
 29 39  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  2  0  0  0
 33 41  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
343

> <s_m_entry_name>
CamMedNP_druglike.343

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.320

> <r_qp_dipole>
     6.434

> <r_qp_SASA>
   581.277

> <r_qp_FOSA>
   262.081

> <r_qp_FISA>
   112.925

> <r_qp_PISA>
   206.272

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1017.499

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0406860

> <r_qp_ACxDN^.5/SA>
   0.0090320

> <r_qp_glob>
   0.8416620

> <r_qp_QPpolrz>
    33.326

> <r_qp_QPlogPC16>
    10.128

> <r_qp_QPlogPoct>
    15.539

> <r_qp_QPlogPw>
     8.822

> <r_qp_QPlogPo/w>
     2.922

> <r_qp_QPlogS>
    -4.168

> <r_qp_CIQPlogS>
    -5.077

> <r_qp_QPlogHERG>
    -5.078

> <r_qp_QPPCaco>
   841.455

> <r_qp_QPlogBB>
    -0.801

> <r_qp_QPPMDCK>
   410.504

> <r_qp_QPlogKp>
    -2.394

> <r_qp_IP(eV)>
     8.908

> <r_qp_EA(eV)>
     0.898

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.162

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.408

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.352

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.093801

$$$$
JFA_UY_075
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    1.2260    0.9020    0.3470 C   0  0  0  0  0  0
   -0.1780    0.8280    0.4000 C   0  0  0  0  0  0
   -0.7790    1.7240    0.2540 H   0  0  0  0  0  0
   -0.8260   -0.3870    0.6270 C   0  0  0  0  0  0
   -0.0800   -1.5480    0.8550 C   0  0  0  0  0  0
    1.3170   -1.4660    0.8000 C   0  0  0  0  0  0
    1.9340   -2.3450    0.9660 H   0  0  0  0  0  0
    1.9860   -0.2730    0.5510 C   0  0  0  0  0  0
    3.3230   -0.3160    0.5320 N   0  0  0  0  0  0
    3.9170    0.8670    0.3240 C   0  0  0  0  0  0
    3.3170    2.0960    0.1100 C   0  0  0  0  0  0
    1.9150    2.1090    0.0930 C   0  0  0  0  0  0
    1.2100    3.2820   -0.0750 O   0  0  0  0  0  0
    1.1840    3.6510   -1.4550 C   0  0  0  0  0  0
    0.4920    4.4920   -1.5620 H   0  0  0  0  0  0
    0.8180    2.8300   -2.0830 H   0  0  0  0  0  0
    2.1700    3.9810   -1.7950 H   0  0  0  0  0  0
   -2.1930   -0.3120    0.6720 O   0  0  0  0  0  0
   -2.8620   -1.2810   -0.1440 C   0  0  0  0  0  0
   -4.1460   -0.6540   -0.7000 C   0  0  0  0  0  0
   -4.6490   -1.4090   -1.3110 H   0  0  0  0  0  0
   -3.8610    0.1820   -1.3500 H   0  0  0  0  0  0
   -5.0820   -0.1310    0.4070 C   0  0  2  0  0  0
   -6.4330    0.4260   -0.1150 C   0  0  0  0  0  0
   -7.3260    0.8740    1.0500 C   0  0  0  0  0  0
   -8.2590    1.3140    0.6780 H   0  0  0  0  0  0
   -6.8440    1.6540    1.6510 H   0  0  0  0  0  0
   -7.5780    0.0350    1.7070 H   0  0  0  0  0  0
   -7.2000   -0.5580   -0.9970 C   0  0  0  0  0  0
   -6.6800   -0.7460   -1.9410 H   0  0  0  0  0  0
   -8.1770   -0.1470   -1.2780 H   0  0  0  0  0  0
   -7.3640   -1.5120   -0.4850 H   0  0  0  0  0  0
   -6.1440    1.5940   -0.8980 O   0  0  0  0  0  0
   -5.4700    2.0740   -0.3730 H   0  0  0  0  0  0
   -4.4310    0.9630    1.0800 O   0  0  0  0  0  0
   -3.5150    0.6720    1.2760 H   0  0  0  0  0  0
   -5.2640   -0.9230    1.1440 H   0  0  0  0  0  0
   -3.1230   -2.1480    0.4720 H   0  0  0  0  0  0
   -2.2400   -1.6080   -0.9870 H   0  0  0  0  0  0
   -0.7780   -2.6880    1.1460 O   0  0  0  0  0  0
   -0.0400   -3.8780    1.3920 C   0  0  0  0  0  0
   -0.7560   -4.6780    1.6000 H   0  0  0  0  0  0
    0.6030   -3.7680    2.2720 H   0  0  0  0  0  0
    0.5400   -4.1720    0.5100 H   0  0  0  0  0  0
    5.2700    0.9860    0.3090 O   0  0  0  0  0  0
    5.5430    2.3000    0.0960 C   0  0  0  0  0  0
    6.5930    2.5580    0.0620 H   0  0  0  0  0  0
    4.3800    3.0250   -0.0300 C   0  0  0  0  0  0
    4.3060    4.0900   -0.2000 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 48  1  0  0  0
 12 13  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
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 35  1  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
M  END
> <s_m_entry_id>
344

> <s_m_entry_name>
CamMedNP_druglike.344

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   361.394

> <r_qp_dipole>
     4.002

> <r_qp_SASA>
   617.401

> <r_qp_FOSA>
   374.454

> <r_qp_FISA>
    77.761

> <r_qp_PISA>
   165.186

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.046

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0143740

> <r_qp_ACxDN^.5/SA>
   0.0142020

> <r_qp_glob>
   0.8417830

> <r_qp_QPpolrz>
    34.229

> <r_qp_QPlogPC16>
    10.737

> <r_qp_QPlogPoct>
    17.115

> <r_qp_QPlogPw>
     9.908

> <r_qp_QPlogPo/w>
     3.229

> <r_qp_QPlogS>
    -3.822

> <r_qp_CIQPlogS>
    -4.834

> <r_qp_QPlogHERG>
    -4.880

> <r_qp_QPPCaco>
  1813.409

> <r_qp_QPlogBB>
    -0.711

> <r_qp_QPPMDCK>
   941.355

> <r_qp_QPlogKp>
    -1.507

> <r_qp_IP(eV)>
     8.660

> <r_qp_EA(eV)>
     1.387

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.058

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.784

> <i_qp_#NandO>
7

> <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>
26

> <r_qp_Jm>
1.696377

$$$$
LBS_UY_044_1
                    3D
 Structure written by MMmdl.
 60 62  0  0  1  0            999 V2000
    0.7200    0.8170   -0.8150 C   0  0  1  0  0  0
    0.9340    1.8690   -0.5910 H   0  0  0  0  0  0
   -0.4840    0.7750   -1.7640 C   0  0  0  0  0  0
   -1.3810    1.1940   -1.3020 H   0  0  0  0  0  0
   -0.7100   -0.2440   -2.0940 H   0  0  0  0  0  0
   -0.1930    1.5600   -2.9170 O   0  0  0  0  0  0
   -1.0020    1.5740   -3.4570 H   0  0  0  0  0  0
   -0.9980    1.4690    1.8750 C   0  0  0  0  0  0
   -1.1810    2.4500    0.8660 O   0  0  0  0  0  0
   -1.3600    3.2960    1.3140 H   0  0  0  0  0  0
   -1.8990    1.4640    2.5000 H   0  0  0  0  0  0
   -0.1530    1.7750    2.5010 H   0  0  0  0  0  0
   -0.7640    0.0750    1.2560 C   0  0  2  0  0  0
   -1.5790   -0.1160    0.5470 H   0  0  0  0  0  0
   -0.8480   -0.9740    2.3600 C   0  0  0  0  0  0
    0.5700   -0.0070    0.4720 C   0  0  1  0  0  0
    1.3820    0.3090    1.1440 H   0  0  0  0  0  0
    0.9220   -1.4010   -0.0330 C   0  0  0  0  0  0
    0.0720   -1.8980   -0.5140 H   0  0  0  0  0  0
    1.3050   -2.0560    0.7550 H   0  0  0  0  0  0
    1.9500   -1.2270   -1.0170 O   0  0  0  0  0  0
    1.9300    0.1380   -1.4870 C   0  0  2  0  0  0
    1.8340    0.0820   -2.5780 H   0  0  0  0  0  0
    3.2410    0.8420   -1.1850 C   0  0  0  0  0  0
    3.5650    2.0160   -1.8830 C   0  0  0  0  0  0
    2.8820    2.4040   -2.6370 H   0  0  0  0  0  0
    4.7530    2.7120   -1.6200 C   0  0  0  0  0  0
    4.9420    3.6180   -2.1860 H   0  0  0  0  0  0
    5.6450    2.2460   -0.6530 C   0  0  0  0  0  0
    6.8220    2.8560   -0.3060 O   0  0  0  0  0  0
    7.1900    4.0290   -1.0200 C   0  0  0  0  0  0
    8.1560    4.3660   -0.6330 H   0  0  0  0  0  0
    6.4650    4.8330   -0.8550 H   0  0  0  0  0  0
    7.3130    3.8190   -2.0880 H   0  0  0  0  0  0
    5.3280    1.0650    0.0340 C   0  0  0  0  0  0
    6.1400    0.5770    1.0280 O   0  0  0  0  0  0
    7.1660   -0.2390    0.4620 C   0  0  0  0  0  0
    7.7680   -0.6370    1.2840 H   0  0  0  0  0  0
    7.8270    0.3410   -0.1900 H   0  0  0  0  0  0
    6.7400   -1.0870   -0.0860 H   0  0  0  0  0  0
    4.1360    0.3780   -0.2150 C   0  0  0  0  0  0
    3.9160   -0.5210    0.3540 H   0  0  0  0  0  0
   -1.8960   -1.9030    2.3660 C   0  0  0  0  0  0
   -2.6520   -1.8800    1.5830 H   0  0  0  0  0  0
   -2.0070   -2.8720    3.3750 C   0  0  0  0  0  0
   -3.0860   -3.7090    3.2250 O   0  0  0  0  0  0
   -3.7620   -4.0610    4.4280 C   0  0  0  0  0  0
   -4.8070   -4.2640    4.1720 H   0  0  0  0  0  0
   -3.7570   -3.2520    5.1680 H   0  0  0  0  0  0
   -3.3440   -4.9820    4.8450 H   0  0  0  0  0  0
   -1.0300   -2.9560    4.3800 C   0  0  0  0  0  0
   -1.1440   -3.9720    5.2900 O   0  0  0  0  0  0
   -0.1280   -4.1020    6.2770 C   0  0  0  0  0  0
   -0.3730   -4.9700    6.8960 H   0  0  0  0  0  0
   -0.1000   -3.2250    6.9320 H   0  0  0  0  0  0
    0.8490   -4.2870    5.8180 H   0  0  0  0  0  0
    0.0130   -2.0210    4.3810 C   0  0  0  0  0  0
    0.7910   -2.0300    5.1380 H   0  0  0  0  0  0
    0.0990   -1.0380    3.3890 C   0  0  0  0  0  0
    0.9270   -0.3340    3.4260 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 16  1  0  0  0
  1 22  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
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 12  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 15 43  2  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  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 41  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 45 46  1  0  0  0
 45 51  2  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 57  1  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  1  0  0  0
 57 59  2  0  0  0
 59 60  1  0  0  0
M  END
> <s_m_entry_id>
345

> <s_m_entry_name>
CamMedNP_druglike.345

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   418.486

> <r_qp_dipole>
     4.425

> <r_qp_SASA>
   682.590

> <r_qp_FOSA>
   464.617

> <r_qp_FISA>
    76.674

> <r_qp_PISA>
   141.299

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1289.061

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     8.100

> <r_qp_dip^2/V>
   0.0151920

> <r_qp_ACxDN^.5/SA>
   0.0167820

> <r_qp_glob>
   0.8391770

> <r_qp_QPpolrz>
    40.363

> <r_qp_QPlogPC16>
    12.165

> <r_qp_QPlogPoct>
    20.276

> <r_qp_QPlogPw>
    11.546

> <r_qp_QPlogPo/w>
     3.540

> <r_qp_QPlogS>
    -4.157

> <r_qp_CIQPlogS>
    -5.223

> <r_qp_QPlogHERG>
    -4.808

> <r_qp_QPPCaco>
  1856.938

> <r_qp_QPlogBB>
    -0.765

> <r_qp_QPPMDCK>
   965.802

> <r_qp_QPlogKp>
    -1.475

> <r_qp_IP(eV)>
     8.809

> <r_qp_EA(eV)>
    -0.119

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.127

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.306

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.976079

$$$$
BNG_UY_146
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.3160    0.7610   -0.2490 C   0  0  0  0  0  0
    0.0970    1.4410   -0.0670 C   0  0  0  0  0  0
    0.0800    2.8210   -0.0500 O   0  0  0  0  0  0
   -0.0060    3.2970    1.2940 C   0  0  0  0  0  0
    0.1080    4.3850    1.2700 H   0  0  0  0  0  0
    0.7970    2.8860    1.9170 H   0  0  0  0  0  0
   -0.9820    3.0690    1.7340 H   0  0  0  0  0  0
   -1.1050    0.7040    0.0160 C   0  0  0  0  0  0
   -1.0400   -0.6870   -0.0420 C   0  0  0  0  0  0
    0.1460   -1.4120   -0.2050 C   0  0  0  0  0  0
    0.2860   -2.7860   -0.2260 O   0  0  0  0  0  0
   -0.7810   -3.5010   -0.8530 C   0  0  1  0  0  0
   -0.2290   -4.8320   -1.4390 C   0  0  0  0  0  0
    1.0100   -4.6130   -2.3070 C   0  0  0  0  0  0
    1.3690   -5.5620   -2.7200 H   0  0  0  0  0  0
    1.8410   -4.2060   -1.7200 H   0  0  0  0  0  0
    0.8020   -3.9310   -3.1380 H   0  0  0  0  0  0
   -1.3120   -5.5660   -2.2380 C   0  0  0  0  0  0
   -2.1780   -5.8050   -1.6100 H   0  0  0  0  0  0
   -0.9360   -6.5240   -2.6150 H   0  0  0  0  0  0
   -1.6550   -4.9700   -3.0900 H   0  0  0  0  0  0
    0.1440   -5.6980   -0.3520 O   0  0  0  0  0  0
   -0.5240   -5.5230    0.3430 H   0  0  0  0  0  0
   -1.2430   -2.9210   -1.6640 H   0  0  0  0  0  0
   -1.7640   -3.8590    0.1220 O   0  0  0  0  0  0
   -2.2520   -3.0310    0.2990 H   0  0  0  0  0  0
    1.3150   -0.6370   -0.2940 C   0  0  0  0  0  0
   -2.4840    1.0220    0.1540 C   0  0  0  0  0  0
   -2.9240    2.0070    0.2200 H   0  0  0  0  0  0
   -3.1600   -0.1730    0.1990 C   0  0  0  0  0  0
   -4.2030   -0.4390    0.3010 H   0  0  0  0  0  0
   -2.2960   -1.2140    0.0890 O   0  0  0  0  0  0
    2.5370   -1.3400   -0.4560 O   0  0  0  0  0  0
    3.7590   -0.6850   -0.5830 C   0  0  0  0  0  0
    3.7230    0.7820   -0.5480 C   0  0  0  0  0  0
    2.5880    1.4600   -0.3920 C   0  0  0  0  0  0
    4.8150   -1.2880   -0.7230 O   0  0  0  0  0  0
    4.6760    1.2860   -0.6580 H   0  0  0  0  0  0
    2.5930    2.5460   -0.3770 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 36  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 28  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 27  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 22  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
 22 23  1  0  0  0
 25 26  1  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 37  2  0  0  0
 35 36  2  0  0  0
 35 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
346

> <s_m_entry_name>
CamMedNP_druglike.346

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   320.298

> <r_qp_dipole>
    11.040

> <r_qp_SASA>
   534.997

> <r_qp_FOSA>
   216.321

> <r_qp_FISA>
   133.740

> <r_qp_PISA>
   184.936

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   946.952

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.950

> <r_qp_dip^2/V>
   0.1287150

> <r_qp_ACxDN^.5/SA>
   0.0183720

> <r_qp_glob>
   0.8716980

> <r_qp_QPpolrz>
    29.657

> <r_qp_QPlogPC16>
     9.778

> <r_qp_QPlogPoct>
    17.946

> <r_qp_QPlogPw>
    11.626

> <r_qp_QPlogPo/w>
     1.594

> <r_qp_QPlogS>
    -2.773

> <r_qp_CIQPlogS>
    -3.771

> <r_qp_QPlogHERG>
    -4.490

> <r_qp_QPPCaco>
   534.121

> <r_qp_QPlogBB>
    -0.972

> <r_qp_QPPMDCK>
   251.166

> <r_qp_QPlogKp>
    -2.757

> <r_qp_IP(eV)>
     9.158

> <r_qp_EA(eV)>
     1.263

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.320

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.101

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.278

> <i_qp_#NandO>
7

> <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>
23

> <r_qp_Jm>
0.946134

$$$$
JDW_UD_050
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.4070    0.7590    0.1600 C   0  0  0  0  0  0
    0.3150    1.4710   -0.3660 C   0  0  0  0  0  0
    0.3310    2.8490   -0.3910 O   0  0  0  0  0  0
   -0.7700    0.7680   -0.9310 C   0  0  0  0  0  0
   -0.7520   -0.6270   -0.9110 C   0  0  0  0  0  0
    0.2940   -1.3880   -0.3670 C   0  0  0  0  0  0
    0.4090   -2.7640   -0.2870 O   0  0  0  0  0  0
   -0.6760   -3.5220   -0.8040 C   0  0  0  0  0  0
   -0.4400   -4.5810   -0.6560 H   0  0  0  0  0  0
   -0.7930   -3.3610   -1.8800 H   0  0  0  0  0  0
   -1.6010   -3.3130   -0.2590 H   0  0  0  0  0  0
    1.3660   -0.6390    0.1580 C   0  0  0  0  0  0
    2.4480   -1.3740    0.7140 O   0  0  0  0  0  0
    3.5600   -0.7520    1.2740 C   0  0  0  0  0  0
    3.5830    0.7140    1.2320 C   0  0  0  0  0  0
    4.4610    1.1920    1.6500 H   0  0  0  0  0  0
    2.5830    1.4220    0.7120 C   0  0  0  0  0  0
    2.6340    2.5060    0.6970 H   0  0  0  0  0  0
   -1.9850    1.1380   -1.5710 C   0  0  0  0  0  0
   -2.3410    2.1380   -1.7710 H   0  0  0  0  0  0
   -2.6270   -0.0330   -1.8900 C   0  0  0  0  0  0
   -3.5650   -0.2630   -2.3760 H   0  0  0  0  0  0
   -1.8920   -1.1020   -1.4960 O   0  0  0  0  0  0
    4.4810   -1.3820    1.7750 O   0  0  0  0  0  0
   -0.0420    4.8800    0.8310 C   0  0  1  0  0  0
   -0.4300    5.3420   -0.0860 H   0  0  0  0  0  0
   -0.3060    3.3700    0.7940 C   0  0  0  0  0  0
   -1.3800    3.1640    0.7440 H   0  0  0  0  0  0
    0.1210    2.8920    1.6840 H   0  0  0  0  0  0
   -0.6330    5.6130    2.0650 C   0  0  0  0  0  0
   -0.4820    7.0250    1.8330 O   0  0  0  0  0  0
   -0.7630    7.5010    2.6340 H   0  0  0  0  0  0
   -2.1350    5.3540    2.2230 C   0  0  0  0  0  0
   -2.6680    5.5830    1.2940 H   0  0  0  0  0  0
   -2.5650    6.0050    2.9940 H   0  0  0  0  0  0
   -2.3480    4.3180    2.5030 H   0  0  0  0  0  0
    0.1030    5.2760    3.3670 C   0  0  0  0  0  0
    1.1600    5.5550    3.3110 H   0  0  0  0  0  0
    0.0340    4.2120    3.6120 H   0  0  0  0  0  0
   -0.3150    5.8430    4.2070 H   0  0  0  0  0  0
    1.3850    5.0720    0.7850 O   0  0  0  0  0  0
    1.6750    4.6970   -0.0670 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 12  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
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 24  2  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
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 30  1  0  0  0
 25 41  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 37  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
347

> <s_m_entry_name>
CamMedNP_druglike.347

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   334.325

> <r_qp_dipole>
     8.657

> <r_qp_SASA>
   557.976

> <r_qp_FOSA>
   246.099

> <r_qp_FISA>
   138.189

> <r_qp_PISA>
   173.688

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   990.397

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.950

> <r_qp_dip^2/V>
   0.0756710

> <r_qp_ACxDN^.5/SA>
   0.0176150

> <r_qp_glob>
   0.8611700

> <r_qp_QPpolrz>
    30.646

> <r_qp_QPlogPC16>
    10.103

> <r_qp_QPlogPoct>
    17.515

> <r_qp_QPlogPw>
    11.414

> <r_qp_QPlogPo/w>
     1.800

> <r_qp_QPlogS>
    -2.970

> <r_qp_CIQPlogS>
    -4.038

> <r_qp_QPlogHERG>
    -4.607

> <r_qp_QPPCaco>
   484.675

> <r_qp_QPlogBB>
    -1.101

> <r_qp_QPPMDCK>
   226.131

> <r_qp_QPlogKp>
    -2.782

> <r_qp_IP(eV)>
     8.903

> <r_qp_EA(eV)>
     1.119

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.269

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.552

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.468

> <i_qp_#NandO>
7

> <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>
24

> <r_qp_Jm>
0.591467

$$$$
SE_UB_007_38A
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    2.6830   -1.1120   -0.8060 O   0  0  0  0  0  0
    1.8040   -0.2910   -1.4300 C   0  0  0  0  0  0
    2.2250    0.6090   -1.8550 H   0  0  0  0  0  0
    0.5350   -0.8130   -1.3750 C   0  0  0  0  0  0
   -0.3580   -0.3680   -1.7900 H   0  0  0  0  0  0
    0.6330   -2.0370   -0.6560 C   0  0  0  0  0  0
    1.9840   -2.1910   -0.3460 C   0  0  0  0  0  0
   -0.2790   -3.0310   -0.2350 C   0  0  0  0  0  0
   -1.6200   -2.9350   -0.5450 O   0  0  0  0  0  0
   -2.2760   -2.0630    0.3780 C   0  0  0  0  0  0
   -1.9580   -1.0250    0.2370 H   0  0  0  0  0  0
   -2.1080   -2.3750    1.4150 H   0  0  0  0  0  0
   -3.3510   -2.1150    0.1800 H   0  0  0  0  0  0
    0.1980   -4.1650    0.4460 C   0  0  0  0  0  0
    1.5640   -4.2590    0.7320 C   0  0  0  0  0  0
    2.5080   -3.2930    0.3410 C   0  0  0  0  0  0
    3.8150   -3.5120    0.7320 O   0  0  0  0  0  0
    4.8470   -2.9350   -0.0830 C   0  0  0  0  0  0
    5.4520   -1.7410    0.6690 C   0  0  2  0  0  0
    6.6070   -1.0190   -0.0770 C   0  0  0  0  0  0
    6.9460    0.1560    0.6830 O   0  0  0  0  0  0
    7.7620    0.5350    0.3130 H   0  0  0  0  0  0
    6.1790   -0.5280   -1.4640 C   0  0  0  0  0  0
    6.9540    0.1090   -1.9070 H   0  0  0  0  0  0
    5.2770    0.0900   -1.3950 H   0  0  0  0  0  0
    5.9880   -1.3530   -2.1560 H   0  0  0  0  0  0
    7.8700   -1.8820   -0.1880 C   0  0  0  0  0  0
    8.2510   -2.1580    0.8020 H   0  0  0  0  0  0
    8.6780   -1.3280   -0.6790 H   0  0  0  0  0  0
    7.6910   -2.7960   -0.7620 H   0  0  0  0  0  0
    5.9240   -2.2320    1.9400 O   0  0  0  0  0  0
    5.1810   -2.7350    2.3250 H   0  0  0  0  0  0
    4.6710   -1.0140    0.9170 H   0  0  0  0  0  0
    4.5010   -2.6980   -1.0930 H   0  0  0  0  0  0
    5.6010   -3.7220   -0.1880 H   0  0  0  0  0  0
   -0.6790   -5.2500    0.8720 C   0  0  0  0  0  0
   -1.7360   -5.1930    0.6340 H   0  0  0  0  0  0
   -0.1900   -6.2960    1.5360 C   0  0  0  0  0  0
   -0.8270   -7.1110    1.8590 H   0  0  0  0  0  0
    1.2340   -6.4160    1.8700 C   0  0  0  0  0  0
    1.6570   -7.3850    2.4870 O   0  0  0  0  0  0
    2.0620   -5.3820    1.4450 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  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  2  0  0  0
  6  8  1  0  0  0
  7 16  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
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 27  1  0  0  0
 21 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
 31 32  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
348

> <s_m_entry_name>
CamMedNP_druglike.348

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   334.325

> <r_qp_dipole>
     8.763

> <r_qp_SASA>
   555.415

> <r_qp_FOSA>
   230.883

> <r_qp_FISA>
   147.600

> <r_qp_PISA>
   176.932

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   987.380

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.950

> <r_qp_dip^2/V>
   0.0777750

> <r_qp_ACxDN^.5/SA>
   0.0176960

> <r_qp_glob>
   0.8633830

> <r_qp_QPpolrz>
    30.556

> <r_qp_QPlogPC16>
    10.171

> <r_qp_QPlogPoct>
    17.570

> <r_qp_QPlogPw>
    11.494

> <r_qp_QPlogPo/w>
     1.723

> <r_qp_QPlogS>
    -2.929

> <r_qp_CIQPlogS>
    -4.038

> <r_qp_QPlogHERG>
    -4.586

> <r_qp_QPPCaco>
   394.647

> <r_qp_QPlogBB>
    -1.178

> <r_qp_QPPMDCK>
   181.092

> <r_qp_QPlogKp>
    -2.944

> <r_qp_IP(eV)>
     9.012

> <r_qp_EA(eV)>
     1.157

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.274

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.501

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.791

> <i_qp_#NandO>
7

> <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>
24

> <r_qp_Jm>
0.447026

$$$$
LBS_UY_019_1
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.3220    0.6040    0.1100 C   0  0  0  0  0  0
    0.2320    1.4040   -0.2560 C   0  0  0  0  0  0
    0.4340    2.3560   -0.7350 H   0  0  0  0  0  0
   -1.0660    0.9700   -0.0020 C   0  0  0  0  0  0
   -2.2160    1.6470   -0.3040 O   0  0  0  0  0  0
   -2.0740    2.9160   -0.9300 C   0  0  0  0  0  0
   -3.0770    3.3200   -1.0990 H   0  0  0  0  0  0
   -1.5850    2.8220   -1.9060 H   0  0  0  0  0  0
   -1.5360    3.6180   -0.2840 H   0  0  0  0  0  0
   -1.2620   -0.2680    0.6160 C   0  0  0  0  0  0
   -2.2810   -0.5960    0.8060 H   0  0  0  0  0  0
   -0.1700   -1.0650    0.9800 C   0  0  0  0  0  0
   -0.4150   -2.2710    1.5750 O   0  0  0  0  0  0
   -1.3710   -2.4070    1.6760 H   0  0  0  0  0  0
    1.1370   -0.6320    0.7340 C   0  0  0  0  0  0
    2.3380   -1.4120    1.1000 C   0  0  0  0  0  0
    2.2680   -2.4930    1.6720 O   0  0  0  0  0  0
    3.6640   -0.8250    0.7490 C   0  0  0  0  0  0
    4.9430   -1.5160    1.0210 C   0  0  0  0  0  0
    3.6580    0.3650    0.1360 C   0  0  0  0  0  0
    4.5510    0.8860   -0.1890 H   0  0  0  0  0  0
    2.5600    1.1160   -0.1880 O   0  0  0  0  0  0
    5.1060   -2.8730    0.6810 C   0  0  0  0  0  0
    4.2670   -3.3820    0.2120 H   0  0  0  0  0  0
    6.3110   -3.5590    0.9190 C   0  0  0  0  0  0
    6.5240   -4.8630    0.5570 O   0  0  0  0  0  0
    5.4110   -5.6170    0.0930 C   0  0  0  0  0  0
    5.7460   -6.6480   -0.0560 H   0  0  0  0  0  0
    5.0570   -5.2400   -0.8720 H   0  0  0  0  0  0
    4.6050   -5.6350    0.8340 H   0  0  0  0  0  0
    7.3740   -2.8670    1.5170 C   0  0  0  0  0  0
    8.6260   -3.3520    1.8160 O   0  0  0  0  0  0
    8.6880   -4.7160    2.2200 C   0  0  0  0  0  0
    9.5950   -4.8400    2.8190 H   0  0  0  0  0  0
    8.7830   -5.3700    1.3480 H   0  0  0  0  0  0
    7.8390   -5.0040    2.8490 H   0  0  0  0  0  0
    7.2130   -1.5120    1.8320 C   0  0  0  0  0  0
    8.2540   -0.8160    2.3910 O   0  0  0  0  0  0
    8.9820   -1.4680    2.4480 H   0  0  0  0  0  0
    6.0180   -0.8390    1.6060 C   0  0  0  0  0  0
    5.9420    0.2060    1.8940 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 23  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 31  2  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
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 40  2  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
349

> <s_m_entry_name>
CamMedNP_druglike.349

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.320

> <r_qp_dipole>
     4.533

> <r_qp_SASA>
   569.164

> <r_qp_FOSA>
   260.931

> <r_qp_FISA>
   123.823

> <r_qp_PISA>
   184.410

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1007.812

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0203860

> <r_qp_ACxDN^.5/SA>
   0.0092240

> <r_qp_glob>
   0.8541100

> <r_qp_QPpolrz>
    32.087

> <r_qp_QPlogPC16>
     9.992

> <r_qp_QPlogPoct>
    14.851

> <r_qp_QPlogPw>
     8.498

> <r_qp_QPlogPo/w>
     2.782

> <r_qp_QPlogS>
    -3.798

> <r_qp_CIQPlogS>
    -5.077

> <r_qp_QPlogHERG>
    -4.772

> <r_qp_QPPCaco>
   663.259

> <r_qp_QPlogBB>
    -0.930

> <r_qp_QPPMDCK>
   317.403

> <r_qp_QPlogKp>
    -2.576

> <r_qp_IP(eV)>
     8.716

> <r_qp_EA(eV)>
     0.452

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.100

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.735

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.672

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.145707

$$$$
LBS_UY_137
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.3240    0.6020    0.0890 C   0  0  0  0  0  0
    0.2530    1.3800   -0.3630 C   0  0  0  0  0  0
    0.4750    2.3160   -0.8650 H   0  0  0  0  0  0
   -1.0600    0.9440   -0.1620 C   0  0  0  0  0  0
   -2.1940    1.6050   -0.5510 O   0  0  0  0  0  0
   -2.0210    2.8480   -1.2190 C   0  0  0  0  0  0
   -3.0140    3.2400   -1.4580 H   0  0  0  0  0  0
   -1.4790    2.7180   -2.1620 H   0  0  0  0  0  0
   -1.5220    3.5780   -0.5730 H   0  0  0  0  0  0
   -1.2890   -0.2720    0.4910 C   0  0  0  0  0  0
   -2.3070   -0.6190    0.6510 H   0  0  0  0  0  0
   -0.2180   -1.0420    0.9380 C   0  0  0  0  0  0
   -0.5050   -2.2230    1.5690 O   0  0  0  0  0  0
    0.3570   -2.6340    1.8220 H   0  0  0  0  0  0
    1.0920   -0.6040    0.7380 C   0  0  0  0  0  0
    2.2370   -1.3950    1.2040 C   0  0  0  0  0  0
    2.0170   -2.4630    1.7710 O   0  0  0  0  0  0
    3.5940   -0.8450    0.9570 C   0  0  0  0  0  0
    4.8360   -1.5380    1.3590 C   0  0  0  0  0  0
    3.6490    0.3260    0.3040 C   0  0  0  0  0  0
    4.5710    0.8300    0.0360 H   0  0  0  0  0  0
    2.5890    1.0800   -0.1410 O   0  0  0  0  0  0
    5.0060   -2.9130    1.1060 C   0  0  0  0  0  0
    4.1910   -3.4450    0.6220 H   0  0  0  0  0  0
    6.1890   -3.5920    1.4570 C   0  0  0  0  0  0
    6.3750   -4.9360    1.2660 O   0  0  0  0  0  0
    5.2600   -5.7120    0.8440 C   0  0  0  0  0  0
    5.5700   -6.7620    0.8360 H   0  0  0  0  0  0
    4.9610   -5.4470   -0.1750 H   0  0  0  0  0  0
    4.4220   -5.6190    1.5430 H   0  0  0  0  0  0
    7.2350   -2.8680    2.0460 C   0  0  0  0  0  0
    8.4640   -3.3380    2.4470 O   0  0  0  0  0  0
    9.0190   -4.4010    1.6790 C   0  0  0  0  0  0
   10.1030   -4.3840    1.8300 H   0  0  0  0  0  0
    8.8370   -4.2780    0.6060 H   0  0  0  0  0  0
    8.6560   -5.3670    2.0410 H   0  0  0  0  0  0
    7.0460   -1.5090    2.3270 C   0  0  0  0  0  0
    8.0460   -0.7950    2.9350 O   0  0  0  0  0  0
    8.7580   -1.4480    3.0910 H   0  0  0  0  0  0
    5.8710   -0.8440    1.9950 C   0  0  0  0  0  0
    5.7800    0.2110    2.2390 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 23  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 31  2  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
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 40  2  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
350

> <s_m_entry_name>
CamMedNP_druglike.350

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.320

> <r_qp_dipole>
     5.003

> <r_qp_SASA>
   574.739

> <r_qp_FOSA>
   265.403

> <r_qp_FISA>
   121.543

> <r_qp_PISA>
   187.793

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1009.101

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0248090

> <r_qp_ACxDN^.5/SA>
   0.0091350

> <r_qp_glob>
   0.8465470

> <r_qp_QPpolrz>
    32.171

> <r_qp_QPlogPC16>
     9.990

> <r_qp_QPlogPoct>
    14.911

> <r_qp_QPlogPw>
     8.519

> <r_qp_QPlogPo/w>
     2.806

> <r_qp_QPlogS>
    -3.894

> <r_qp_CIQPlogS>
    -5.077

> <r_qp_QPlogHERG>
    -4.911

> <r_qp_QPPCaco>
   697.114

> <r_qp_QPlogBB>
    -0.929

> <r_qp_QPPMDCK>
   334.950

> <r_qp_QPlogKp>
    -2.522

> <r_qp_IP(eV)>
     8.870

> <r_qp_EA(eV)>
     0.748

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.100

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.264

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.782

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.132045

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.5480    0.8140    0.0320 C   0  0  0  0  0  0
    0.3940    1.5780   -0.1530 C   0  0  0  0  0  0
    0.4320    2.8190   -0.7330 O   0  0  0  0  0  0
    1.3800    3.0200   -0.9270 H   0  0  0  0  0  0
   -0.8410    1.0900    0.2590 C   0  0  0  0  0  0
   -1.7380    1.6840    0.1130 H   0  0  0  0  0  0
   -0.9170   -0.1670    0.8640 C   0  0  0  0  0  0
   -1.8800   -0.5540    1.1910 H   0  0  0  0  0  0
    0.2410   -0.9260    1.0540 C   0  0  0  0  0  0
    0.1780   -1.9010    1.5300 H   0  0  0  0  0  0
    1.4760   -0.4290    0.6360 C   0  0  0  0  0  0
    2.5810   -1.2020    0.8570 O   0  0  0  0  0  0
    3.8240   -0.7560    0.4200 C   0  0  0  0  0  0
    4.0220    0.4080   -0.2370 C   0  0  0  0  0  0
    2.8520    1.3080   -0.3940 C   0  0  0  0  0  0
    2.9240    2.4510   -0.8420 O   0  0  0  0  0  0
    4.8840   -1.6140    0.7040 O   0  0  0  0  0  0
    5.9270   -1.0990    1.4410 C   0  0  0  0  0  0
    6.0800   -1.6970    2.3310 H   0  0  0  0  0  0
    6.6770   -0.0340    1.1120 C   0  0  0  0  0  0
    7.7870    0.4290    2.0160 C   0  0  0  0  0  0
    7.7830   -0.1060    2.9720 H   0  0  0  0  0  0
    7.6800    1.4960    2.2410 H   0  0  0  0  0  0
    8.7660    0.2640    1.5540 H   0  0  0  0  0  0
    6.4990    0.6800   -0.1480 C   0  0  0  0  0  0
    7.6960    1.1780   -0.6480 O   0  0  0  0  0  0
    7.4990    1.7480   -1.4290 H   0  0  0  0  0  0
    5.3110    0.8340   -0.7770 C   0  0  0  0  0  0
    5.3820    1.4800   -2.1200 C   0  0  0  0  0  0
    4.3730    1.0530   -2.9260 O   0  0  0  0  0  0
    4.3980    1.6060   -4.2420 C   0  0  0  0  0  0
    3.5260    1.2300   -4.7840 H   0  0  0  0  0  0
    5.3010    1.2880   -4.7720 H   0  0  0  0  0  0
    4.3360    2.6980   -4.2010 H   0  0  0  0  0  0
    6.3100    2.2140   -2.4470 O   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
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 25  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 28  2  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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>
351

> <s_m_entry_name>
CamMedNP_druglike.351

> <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>
   316.267

> <r_qp_dipole>
     4.197

> <r_qp_SASA>
   510.759

> <r_qp_FOSA>
   196.273

> <r_qp_FISA>
   132.787

> <r_qp_PISA>
   181.699

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   891.158

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0197630

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8768370

> <r_qp_QPpolrz>
    29.319

> <r_qp_QPlogPC16>
     8.782

> <r_qp_QPlogPoct>
    12.194

> <r_qp_QPlogPw>
     6.858

> <r_qp_QPlogPo/w>
     2.211

> <r_qp_QPlogS>
    -3.051

> <r_qp_CIQPlogS>
    -4.301

> <r_qp_QPlogHERG>
    -4.391

> <r_qp_QPPCaco>
   545.351

> <r_qp_QPlogBB>
    -0.769

> <r_qp_QPPMDCK>
   256.879

> <r_qp_QPlogKp>
    -3.039

> <r_qp_IP(eV)>
     9.048

> <r_qp_EA(eV)>
     1.016

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.126

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.874

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.906

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.256981

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    1.3760    0.6240   -0.0420 C   0  0  0  0  0  0
    0.2650    1.4580   -0.2180 C   0  0  0  0  0  0
    0.3460    2.5300   -0.0460 H   0  0  0  0  0  0
   -0.9590    0.9210   -0.6050 C   0  0  0  0  0  0
   -1.8000    1.5980   -0.7140 H   0  0  0  0  0  0
   -1.0720   -0.4480   -0.8480 C   0  0  0  0  0  0
   -2.2360   -1.0720   -1.2220 O   0  0  0  0  0  0
   -3.4160   -0.2820   -1.3050 C   0  0  0  0  0  0
   -4.2420   -0.9450   -1.5780 H   0  0  0  0  0  0
   -3.3260    0.4780   -2.0880 H   0  0  0  0  0  0
   -3.6590    0.1700   -0.3380 H   0  0  0  0  0  0
    0.0680   -1.2800   -0.7070 C   0  0  0  0  0  0
   -0.0760   -2.6190   -1.0060 O   0  0  0  0  0  0
   -0.0430   -2.8220   -2.4220 C   0  0  0  0  0  0
    0.0900   -3.8940   -2.6000 H   0  0  0  0  0  0
    0.7990   -2.2960   -2.8880 H   0  0  0  0  0  0
   -0.9840   -2.5200   -2.8910 H   0  0  0  0  0  0
    1.3110   -0.7810   -0.2450 C   0  0  0  0  0  0
    2.4720   -1.5630    0.0220 N   0  0  0  0  0  0
    2.3930   -3.0230    0.0110 C   0  0  0  0  0  0
    3.2890   -3.4850    0.4420 H   0  0  0  0  0  0
    2.3150   -3.4040   -1.0120 H   0  0  0  0  0  0
    1.5600   -3.3840    0.6230 H   0  0  0  0  0  0
    3.6620   -0.9220    0.3120 C   0  0  0  0  0  0
    3.7990    0.3830    0.4740 C   0  0  0  0  0  0
    2.6510    1.2580    0.3660 C   0  0  0  0  0  0
    2.7500    2.4540    0.6090 O   0  0  0  0  0  0
    4.8430   -1.6330    0.5040 O   0  0  0  0  0  0
    5.8780   -0.6040    0.5230 C   0  0  2  0  0  0
    6.2830   -0.5840   -0.5000 H   0  0  0  0  0  0
    7.0070   -0.9880    1.5140 C   0  0  0  0  0  0
    7.4910   -2.4230    1.2830 C   0  0  0  0  0  0
    8.3020   -2.6770    1.9750 H   0  0  0  0  0  0
    7.8530   -2.5640    0.2590 H   0  0  0  0  0  0
    6.6930   -3.1480    1.4750 H   0  0  0  0  0  0
    6.5310   -0.9240    2.8660 O   0  0  0  0  0  0
    6.0100   -0.0860    2.9290 H   0  0  0  0  0  0
    8.1900   -0.0200    1.3960 C   0  0  0  0  0  0
    8.9790   -0.2820    2.1100 H   0  0  0  0  0  0
    8.6180   -0.0320    0.3880 H   0  0  0  0  0  0
    7.8950    1.0070    1.6350 H   0  0  0  0  0  0
    5.1750    0.7430    0.8160 C   0  0  2  0  0  0
    5.5960    1.5500    0.2100 H   0  0  0  0  0  0
    5.2400    1.1110    2.1950 O   0  0  0  0  0  0
    4.6840    1.9120    2.2840 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 26  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 18  2  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
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 42  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 38  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
352

> <s_m_entry_name>
CamMedNP_druglike.352

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.356

> <r_qp_dipole>
     6.509

> <r_qp_SASA>
   570.981

> <r_qp_FOSA>
   389.173

> <r_qp_FISA>
   100.327

> <r_qp_PISA>
    81.482

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1021.826

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.450

> <r_qp_dip^2/V>
   0.0414610

> <r_qp_ACxDN^.5/SA>
   0.0112960

> <r_qp_glob>
   0.8592670

> <r_qp_QPpolrz>
    32.307

> <r_qp_QPlogPC16>
     9.251

> <r_qp_QPlogPoct>
    15.636

> <r_qp_QPlogPw>
     9.045

> <r_qp_QPlogPo/w>
     2.423

> <r_qp_QPlogS>
    -3.574

> <r_qp_CIQPlogS>
    -4.119

> <r_qp_QPlogHERG>
    -4.198

> <r_qp_QPPCaco>
  1107.906

> <r_qp_QPlogBB>
    -0.644

> <r_qp_QPPMDCK>
   552.653

> <r_qp_QPlogKp>
    -2.601

> <r_qp_IP(eV)>
     8.688

> <r_qp_EA(eV)>
     0.547

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.048

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.621

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.299

> <i_qp_#NandO>
7

> <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>
24

> <r_qp_Jm>
0.224088

$$$$
JFA_UY_133
                    3D
 Structure written by MMmdl.
 50 51  0  0  1  0            999 V2000
    1.8240    0.2360   -0.6590 C   0  0  0  0  0  0
    0.8680    1.1270   -1.1820 C   0  0  0  0  0  0
    1.0240    2.2030   -1.1260 H   0  0  0  0  0  0
   -0.2960    0.6700   -1.7960 C   0  0  0  0  0  0
   -0.9780    1.4100   -2.2010 H   0  0  0  0  0  0
   -0.5500   -0.6940   -1.8700 C   0  0  0  0  0  0
   -1.6500   -1.2420   -2.4810 O   0  0  0  0  0  0
    0.3660   -1.5960   -1.2840 C   0  0  0  0  0  0
    0.0580   -2.9400   -1.3150 O   0  0  0  0  0  0
   -0.9730   -3.2540   -0.3730 C   0  0  0  0  0  0
   -0.9110   -4.3260   -0.1620 H   0  0  0  0  0  0
   -1.9630   -3.0560   -0.7930 H   0  0  0  0  0  0
   -0.8450   -2.7170    0.5740 H   0  0  0  0  0  0
   -2.5480   -0.3610   -3.1430 C   0  0  0  0  0  0
   -3.3330   -0.9690   -3.6030 H   0  0  0  0  0  0
   -2.0450    0.1920   -3.9430 H   0  0  0  0  0  0
   -3.0280    0.3190   -2.4320 H   0  0  0  0  0  0
    1.5840   -1.1500   -0.7050 C   0  0  0  0  0  0
    2.5770   -2.0180   -0.1310 N   0  0  0  0  0  0
    2.4690   -3.4650   -0.2530 C   0  0  0  0  0  0
    2.3120   -3.7440   -1.2990 H   0  0  0  0  0  0
    1.6650   -3.8260    0.3930 H   0  0  0  0  0  0
    3.3880   -3.9680    0.0640 H   0  0  0  0  0  0
    3.6820   -1.5280    0.5780 C   0  0  0  0  0  0
    3.9330   -0.0620    0.5600 C   0  0  0  0  0  0
    3.0680    0.7500   -0.0640 C   0  0  0  0  0  0
    3.2420    2.1260   -0.0630 O   0  0  0  0  0  0
    3.8910    2.5830   -1.2520 C   0  0  0  0  0  0
    3.9660    3.6720   -1.1940 H   0  0  0  0  0  0
    3.3170    2.3290   -2.1500 H   0  0  0  0  0  0
    4.9020    2.1780   -1.3340 H   0  0  0  0  0  0
    4.4410   -2.2620    1.2070 O   0  0  0  0  0  0
    6.4540    0.3830    0.4730 C   0  0  2  0  0  0
    7.0350   -0.9130    0.6320 O   0  0  0  0  0  0
    7.5770   -1.1000   -0.1530 H   0  0  0  0  0  0
    6.2030    0.5020   -0.5880 H   0  0  0  0  0  0
    7.4910    1.4770    0.8660 C   0  0  0  0  0  0
    6.9420    2.7740    0.5980 O   0  0  0  0  0  0
    6.3930    3.0460    1.3540 H   0  0  0  0  0  0
    8.7480    1.3640   -0.0080 C   0  0  0  0  0  0
    9.2930    0.4310    0.1690 H   0  0  0  0  0  0
    9.4310    2.2000    0.1840 H   0  0  0  0  0  0
    8.4880    1.4190   -1.0710 H   0  0  0  0  0  0
    7.9030    1.4030    2.3420 C   0  0  0  0  0  0
    7.0470    1.5650    3.0060 H   0  0  0  0  0  0
    8.6240    2.1930    2.5820 H   0  0  0  0  0  0
    8.3560    0.4380    2.5900 H   0  0  0  0  0  0
    5.1530    0.4460    1.3070 C   0  0  0  0  0  0
    4.9540    1.4760    1.6230 H   0  0  0  0  0  0
    5.2710   -0.1220    2.2390 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 26  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
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 18  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
 14 17  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 24  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
 24 32  2  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 33 37  1  0  0  0
 33 48  1  0  0  0
 34 35  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
M  END
> <s_m_entry_id>
353

> <s_m_entry_name>
CamMedNP_druglike.353

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   351.399

> <r_qp_dipole>
     5.611

> <r_qp_SASA>
   590.907

> <r_qp_FOSA>
   441.381

> <r_qp_FISA>
    79.772

> <r_qp_PISA>
    69.754

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.340

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.700

> <r_qp_dip^2/V>
   0.0289230

> <r_qp_ACxDN^.5/SA>
   0.0184280

> <r_qp_glob>
   0.8659430

> <r_qp_QPpolrz>
    32.931

> <r_qp_QPlogPC16>
     9.890

> <r_qp_QPlogPoct>
    17.635

> <r_qp_QPlogPw>
    10.907

> <r_qp_QPlogPo/w>
     2.393

> <r_qp_QPlogS>
    -3.120

> <r_qp_CIQPlogS>
    -3.912

> <r_qp_QPlogHERG>
    -4.034

> <r_qp_QPPCaco>
  1735.499

> <r_qp_QPlogBB>
    -0.628

> <r_qp_QPPMDCK>
   897.717

> <r_qp_QPlogKp>
    -1.976

> <r_qp_IP(eV)>
     8.737

> <r_qp_EA(eV)>
     0.686

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.192

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.170

> <i_qp_#NandO>
7

> <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>
25

> <r_qp_Jm>
2.820003

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.6200    0.6160   -0.6430 C   0  0  0  0  0  0
    0.4730    1.2940   -1.0560 C   0  0  0  0  0  0
    0.5360    2.4380   -1.8070 O   0  0  0  0  0  0
    1.4900    2.6390   -1.9620 H   0  0  0  0  0  0
   -0.7850    0.8140   -0.7060 C   0  0  0  0  0  0
   -1.6790    1.3420   -1.0270 H   0  0  0  0  0  0
   -0.8910   -0.3500    0.0600 C   0  0  0  0  0  0
   -1.8730   -0.7290    0.3350 H   0  0  0  0  0  0
    0.2600   -1.0290    0.4730 C   0  0  0  0  0  0
    0.1710   -1.9330    1.0690 H   0  0  0  0  0  0
    1.5190   -0.5410    0.1200 C   0  0  0  0  0  0
    2.6180   -1.2420    0.5500 O   0  0  0  0  0  0
    3.8690   -0.7650    0.2040 C   0  0  0  0  0  0
    4.1070    0.3360   -0.5290 C   0  0  0  0  0  0
    2.9480    1.1080   -0.9980 C   0  0  0  0  0  0
    3.0680    2.1360   -1.6600 O   0  0  0  0  0  0
    4.9630   -1.5820    0.6770 C   0  0  0  0  0  0
    4.7260   -2.5400    1.1310 H   0  0  0  0  0  0
    6.2370   -1.1710    0.5810 C   0  0  0  0  0  0
    7.0370   -1.7950    0.9680 H   0  0  0  0  0  0
    6.6200    0.1570   -0.0250 C   0  0  1  0  0  0
    6.8360    0.8180    0.8270 H   0  0  0  0  0  0
    7.8460   -0.0530   -0.7430 O   0  0  0  0  0  0
    8.6390    1.1240   -0.8480 C   0  0  0  0  0  0
    9.5560    0.8680   -1.3870 H   0  0  0  0  0  0
    8.9140    1.4930    0.1440 H   0  0  0  0  0  0
    8.1180    1.9030   -1.4110 H   0  0  0  0  0  0
    5.4980    0.7960   -0.9080 C   0  0  2  0  0  0
    5.5720    2.2210   -0.7150 O   0  0  0  0  0  0
    4.8880    2.6140   -1.3010 H   0  0  0  0  0  0
    5.7080    0.4650   -2.4010 C   0  0  0  0  0  0
    5.6290   -0.8770   -2.6380 O   0  0  0  0  0  0
    5.8320   -1.2520   -4.0020 C   0  0  0  0  0  0
    5.7790   -2.3420   -4.0650 H   0  0  0  0  0  0
    6.8200   -0.9310   -4.3450 H   0  0  0  0  0  0
    5.0450   -0.8280   -4.6340 H   0  0  0  0  0  0
    5.8810    1.3140   -3.2700 O   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
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 28  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  1  0  0  0
 21 28  1  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
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 37  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
M  END
> <s_m_entry_id>
354

> <s_m_entry_name>
CamMedNP_druglike.354

> <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>
-1

> <r_qp_mol_MW>
   318.282

> <r_qp_dipole>
     6.173

> <r_qp_SASA>
   526.188

> <r_qp_FOSA>
   181.188

> <r_qp_FISA>
   115.606

> <r_qp_PISA>
   229.395

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   918.124

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0415100

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8682110

> <r_qp_QPpolrz>
    30.212

> <r_qp_QPlogPC16>
     9.216

> <r_qp_QPlogPoct>
    13.392

> <r_qp_QPlogPw>
     8.064

> <r_qp_QPlogPo/w>
     2.013

> <r_qp_QPlogS>
    -3.026

> <r_qp_CIQPlogS>
    -3.898

> <r_qp_QPlogHERG>
    -4.758

> <r_qp_QPPCaco>
   793.618

> <r_qp_QPlogBB>
    -0.700

> <r_qp_QPPMDCK>
   385.338

> <r_qp_QPlogKp>
    -2.458

> <r_qp_IP(eV)>
     9.356

> <r_qp_EA(eV)>
     1.288

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.411

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.632

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.603

> <i_qp_#NandO>
7

> <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>
23

> <r_qp_Jm>
3.105206

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    1.4180    0.6300   -0.1290 C   0  0  0  0  0  0
    0.2300    1.3280    0.1580 C   0  0  0  0  0  0
    0.2470    2.4050    0.3170 H   0  0  0  0  0  0
   -1.0000    0.6760    0.2250 C   0  0  0  0  0  0
   -1.8810    1.2750    0.4300 H   0  0  0  0  0  0
   -1.0670   -0.6990    0.0320 C   0  0  0  0  0  0
   -2.2310   -1.4250    0.0510 O   0  0  0  0  0  0
   -3.4530   -0.7180    0.2250 C   0  0  0  0  0  0
   -4.2680   -1.4470    0.1830 H   0  0  0  0  0  0
   -3.6110    0.0040   -0.5830 H   0  0  0  0  0  0
   -3.4910   -0.2330    1.2050 H   0  0  0  0  0  0
    0.1260   -1.4200   -0.2110 C   0  0  0  0  0  0
    0.0360   -2.7880   -0.3630 O   0  0  0  0  0  0
   -0.2130   -3.4350    0.8890 C   0  0  0  0  0  0
    0.1470   -4.4640    0.8060 H   0  0  0  0  0  0
   -1.2850   -3.4760    1.1000 H   0  0  0  0  0  0
    0.3220   -2.9570    1.7180 H   0  0  0  0  0  0
    1.3800   -0.7610   -0.3430 C   0  0  0  0  0  0
    2.6190   -1.4200   -0.6650 N   0  0  0  0  0  0
    2.6540   -2.8440   -0.9660 C   0  0  0  0  0  0
    1.9500   -3.0730   -1.7710 H   0  0  0  0  0  0
    2.4380   -3.4140   -0.0580 H   0  0  0  0  0  0
    3.6400   -3.1630   -1.3180 H   0  0  0  0  0  0
    3.8450   -0.7380   -0.7000 C   0  0  0  0  0  0
    4.9230   -1.3170   -0.8220 O   0  0  0  0  0  0
    3.8250    0.7360   -0.5540 C   0  0  0  0  0  0
    2.6910    1.3610   -0.2180 C   0  0  0  0  0  0
    5.1190    1.4780   -0.7210 C   0  0  1  0  0  0
    5.7200    1.1730   -1.9860 O   0  0  0  0  0  0
    6.5720    1.6490   -1.9930 H   0  0  0  0  0  0
    5.8280    1.1640    0.0560 H   0  0  0  0  0  0
    4.9180    3.0020   -0.6900 C   0  0  2  0  0  0
    4.5930    3.3260   -1.6880 H   0  0  0  0  0  0
    6.1890    3.6180   -0.4510 O   0  0  0  0  0  0
    6.1070    4.5660   -0.6560 H   0  0  0  0  0  0
    3.8560    3.3960    0.3520 C   0  0  0  0  0  0
    3.5300    4.8930    0.2300 C   0  0  0  0  0  0
    2.7070    5.1690    0.9000 H   0  0  0  0  0  0
    3.1920    5.1360   -0.7840 H   0  0  0  0  0  0
    4.3920    5.5250    0.4690 H   0  0  0  0  0  0
    4.2900    3.1220    1.8020 C   0  0  0  0  0  0
    4.4960    2.0610    1.9760 H   0  0  0  0  0  0
    3.4890    3.3920    2.5010 H   0  0  0  0  0  0
    5.1860    3.6910    2.0710 H   0  0  0  0  0  0
    2.6180    2.7080    0.0840 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 27  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 18  2  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
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 45  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
355

> <s_m_entry_name>
CamMedNP_druglike.355

> <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>
-1

> <r_qp_mol_MW>
   335.356

> <r_qp_dipole>
     7.917

> <r_qp_SASA>
   561.314

> <r_qp_FOSA>
   378.245

> <r_qp_FISA>
   110.911

> <r_qp_PISA>
    72.158

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1011.919

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.650

> <r_qp_dip^2/V>
   0.0619420

> <r_qp_ACxDN^.5/SA>
   0.0136290

> <r_qp_glob>
   0.8684070

> <r_qp_QPpolrz>
    32.464

> <r_qp_QPlogPC16>
     9.198

> <r_qp_QPlogPoct>
    16.717

> <r_qp_QPlogPw>
    10.433

> <r_qp_QPlogPo/w>
     1.807

> <r_qp_QPlogS>
    -3.271

> <r_qp_CIQPlogS>
    -3.645

> <r_qp_QPlogHERG>
    -4.005

> <r_qp_QPPCaco>
   879.286

> <r_qp_QPlogBB>
    -0.658

> <r_qp_QPPMDCK>
   430.488

> <r_qp_QPlogKp>
    -2.925

> <r_qp_IP(eV)>
     8.690

> <r_qp_EA(eV)>
     0.612

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.254

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.221

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.858

> <i_qp_#NandO>
7

> <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>
24

> <r_qp_Jm>
0.276732

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.6340    0.6100   -0.7100 C   0  0  0  0  0  0
    0.5000    1.2480   -1.2150 C   0  0  0  0  0  0
    0.5880    2.3130   -2.0730 O   0  0  0  0  0  0
    1.5480    2.4990   -2.2140 H   0  0  0  0  0  0
   -0.7680    0.8100   -0.8500 C   0  0  0  0  0  0
   -1.6510    1.3070   -1.2430 H   0  0  0  0  0  0
   -0.8990   -0.2720    0.0250 C   0  0  0  0  0  0
   -1.8890   -0.6170    0.3140 H   0  0  0  0  0  0
    0.2390   -0.9080    0.5310 C   0  0  0  0  0  0
    0.1310   -1.7480    1.2130 H   0  0  0  0  0  0
    1.5080   -0.4640    0.1600 C   0  0  0  0  0  0
    2.5910   -1.1180    0.6860 O   0  0  0  0  0  0
    3.8620   -0.7050    0.3140 C   0  0  0  0  0  0
    4.1200    0.3150   -0.5240 C   0  0  0  0  0  0
    2.9720    1.0560   -1.0780 C   0  0  0  0  0  0
    3.1110    2.0280   -1.8170 O   0  0  0  0  0  0
    4.9580   -1.5200    0.9430 C   0  0  0  0  0  0
    4.6840   -2.5820    0.9310 H   0  0  0  0  0  0
    5.0430   -1.2250    1.9960 H   0  0  0  0  0  0
    6.3120   -1.3590    0.2590 C   0  0  0  0  0  0
    7.1000   -1.7680    0.9050 H   0  0  0  0  0  0
    6.3510   -1.9710   -0.6490 H   0  0  0  0  0  0
    6.6240    0.1060   -0.0700 C   0  0  1  0  0  0
    6.7150    0.6430    0.8860 H   0  0  0  0  0  0
    7.9140    0.1150   -0.7030 O   0  0  0  0  0  0
    8.5420    1.3920   -0.7110 C   0  0  0  0  0  0
    9.5660    1.2610   -1.0710 H   0  0  0  0  0  0
    8.5830    1.8150    0.2970 H   0  0  0  0  0  0
    8.0320    2.0760   -1.3930 H   0  0  0  0  0  0
    5.5050    0.7650   -0.9260 C   0  0  2  0  0  0
    5.5850    2.1840   -0.6980 O   0  0  0  0  0  0
    4.9480    2.5960   -1.3230 H   0  0  0  0  0  0
    5.7130    0.4830   -2.4330 C   0  0  0  0  0  0
    5.5420   -0.8390   -2.7270 O   0  0  0  0  0  0
    5.7260   -1.1680   -4.1050 C   0  0  0  0  0  0
    5.5920   -2.2470   -4.2160 H   0  0  0  0  0  0
    6.7390   -0.9080   -4.4290 H   0  0  0  0  0  0
    4.9780   -0.6590   -4.7210 H   0  0  0  0  0  0
    5.9610    1.3520   -3.2630 O   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
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 30  1  0  0  0
 25 26  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 33  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 39  2  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>
356

> <s_m_entry_name>
CamMedNP_druglike.356

> <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>
   320.298

> <r_qp_dipole>
     6.681

> <r_qp_SASA>
   532.127

> <r_qp_FOSA>
   267.301

> <r_qp_FISA>
   111.949

> <r_qp_PISA>
   152.878

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   931.433

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0479160

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8667970

> <r_qp_QPpolrz>
    30.014

> <r_qp_QPlogPC16>
     8.773

> <r_qp_QPlogPoct>
    13.268

> <r_qp_QPlogPw>
     7.533

> <r_qp_QPlogPo/w>
     2.034

> <r_qp_QPlogS>
    -3.144

> <r_qp_CIQPlogS>
    -3.811

> <r_qp_QPlogHERG>
    -4.416

> <r_qp_QPPCaco>
   859.589

> <r_qp_QPlogBB>
    -0.671

> <r_qp_QPPMDCK>
   420.074

> <r_qp_QPlogKp>
    -2.660

> <r_qp_IP(eV)>
     9.387

> <r_qp_EA(eV)>
     1.011

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.373

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.376

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.110

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
1.514019

$$$$
UB_AYI_001
                    3D
 Structure written by MMmdl.
 51 56  0  0  1  0            999 V2000
    0.7560    0.0300   -0.0440 C   0  0  0  0  0  0
   -0.5390    0.4000    0.3160 C   0  0  0  0  0  0
   -0.7230    1.2940    0.9050 H   0  0  0  0  0  0
   -1.6110   -0.3870   -0.1000 C   0  0  0  0  0  0
   -2.6250   -0.1040    0.1690 H   0  0  0  0  0  0
   -1.3890   -1.5300   -0.8760 C   0  0  0  0  0  0
   -2.2470   -2.1120   -1.2010 H   0  0  0  0  0  0
    0.0860   -2.9840   -2.0410 O   0  0  0  0  0  0
   -0.0900   -1.9000   -1.2390 C   0  0  0  0  0  0
    0.9830   -1.1290   -0.8050 C   0  0  0  0  0  0
    2.3570   -1.2510   -1.0570 N   0  0  0  0  0  0
    3.0710   -0.1230   -0.4370 C   0  0  2  0  0  0
    3.7750   -0.5850    0.2680 H   0  0  0  0  0  0
    2.0510    0.7560    0.3270 C   0  0  1  0  0  0
    3.3280    1.5750    2.4840 C   0  0  0  0  0  0
    4.6300    1.0510    2.0910 N   0  0  0  0  0  0
    5.3180    0.4040    3.2080 C   0  0  0  0  0  0
    6.2290   -0.1000    2.8640 H   0  0  0  0  0  0
    4.6860   -0.3730    3.6530 H   0  0  0  0  0  0
    5.5910    1.1210    3.9900 H   0  0  0  0  0  0
    5.5000    2.0000    1.3870 C   0  0  0  0  0  0
    5.1710    3.0410    1.4600 H   0  0  0  0  0  0
    6.4990    2.0270    1.8460 H   0  0  0  0  0  0
    3.2120    1.5610    3.5760 H   0  0  0  0  0  0
    3.1920    2.6270    2.2140 H   0  0  0  0  0  0
    2.3000   -0.3150    2.2180 H   0  0  0  0  0  0
    1.2720    1.0920    2.3340 H   0  0  0  0  0  0
    3.0530   -2.2120   -1.7810 C   0  0  0  0  0  0
    2.6980   -3.3390   -2.0900 O   0  0  0  0  0  0
    4.4060   -1.7620   -2.2370 C   0  0  0  0  0  0
    5.0430   -2.5120   -2.6860 H   0  0  0  0  0  0
    5.9610    0.0130   -2.6290 O   0  0  0  0  0  0
    4.5030    1.8560   -1.0520 C   0  0  2  0  0  0
    5.1290    2.5400   -2.1590 O   0  0  0  0  0  0
    5.6480    1.8770   -2.6530 H   0  0  0  0  0  0
    7.4210    0.5590    0.4160 H   0  0  0  0  0  0
   -0.7660   -3.4100   -2.2210 H   0  0  0  0  0  0
    6.9800   -0.0300   -1.6200 C   0  0  0  0  0  0
    7.1880   -1.0770   -1.3660 H   0  0  0  0  0  0
    6.6820    0.7490   -0.3630 C   0  0  0  0  0  0
    7.8920    0.3750   -2.0720 H   0  0  0  0  0  0
    5.6220    1.5380   -0.0530 C   0  0  0  0  0  0
    4.7560   -0.4690   -2.1620 C   0  0  0  0  0  0
    3.8300    0.5730   -1.5700 C   0  0  1  0  0  0
    3.1450    0.8540   -2.3860 H   0  0  0  0  0  0
    3.3820    2.8280   -0.6300 C   0  0  0  0  0  0
    3.7170    3.5640    0.1050 H   0  0  0  0  0  0
    2.0780    2.2090   -0.1490 C   0  0  0  0  0  0
    2.2010    0.7250    1.8750 C   0  0  0  0  0  0
    3.0920    3.4260   -1.5080 H   0  0  0  0  0  0
    1.0820    2.9340   -0.0560 O   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  9  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 44  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 25  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 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
 21 23  1  0  0  0
 21 42  1  0  0  0
 26 49  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 43  2  0  0  0
 32 38  1  0  0  0
 32 43  1  0  0  0
 33 34  1  0  0  0
 33 42  1  0  0  0
 33 44  1  0  0  0
 33 46  1  0  0  0
 34 35  1  0  0  0
 36 40  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 40 42  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 50  1  0  0  0
 48 51  2  0  0  0
M  END
> <s_m_entry_id>
357

> <s_m_entry_name>
CamMedNP_druglike.357

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   394.426

> <r_qp_dipole>
     5.567

> <r_qp_SASA>
   528.133

> <r_qp_FOSA>
   231.311

> <r_qp_FISA>
   140.023

> <r_qp_PISA>
   156.800

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1047.420

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     9.250

> <r_qp_dip^2/V>
   0.0295880

> <r_qp_ACxDN^.5/SA>
   0.0247690

> <r_qp_glob>
   0.9444280

> <r_qp_QPpolrz>
    35.977

> <r_qp_QPlogPC16>
    10.910

> <r_qp_QPlogPoct>
    20.412

> <r_qp_QPlogPw>
    14.608

> <r_qp_QPlogPo/w>
     0.810

> <r_qp_QPlogS>
    -1.510

> <r_qp_CIQPlogS>
    -2.888

> <r_qp_QPlogHERG>
    -3.905

> <r_qp_QPPCaco>
   116.134

> <r_qp_QPlogBB>
    -0.205

> <r_qp_QPPMDCK>
    53.403

> <r_qp_QPlogKp>
    -5.418

> <r_qp_IP(eV)>
     8.396

> <r_qp_EA(eV)>
     0.404

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.196

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    68.648

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.103

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.046553

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.3030    0.6210   -0.0530 C   0  0  0  0  0  0
    0.0630    1.1190   -0.4600 C   0  0  0  0  0  0
   -0.0550    2.3080   -1.1290 O   0  0  0  0  0  0
    0.8560    2.6810   -1.2240 H   0  0  0  0  0  0
   -1.0990    0.4050   -0.1900 C   0  0  0  0  0  0
   -2.0630    0.7910   -0.5070 H   0  0  0  0  0  0
   -1.0160   -0.8110    0.4930 C   0  0  0  0  0  0
   -1.9200   -1.3740    0.7090 H   0  0  0  0  0  0
    0.2280   -1.3030    0.9000 C   0  0  0  0  0  0
    0.2880   -2.2490    1.4330 H   0  0  0  0  0  0
    1.3880   -0.5810    0.6230 C   0  0  0  0  0  0
    2.5790   -1.1000    1.0430 O   0  0  0  0  0  0
    3.7710   -0.4440    0.7420 C   0  0  0  0  0  0
    3.8220    0.7470    0.1000 C   0  0  0  0  0  0
    2.5320    1.3510   -0.3240 C   0  0  0  0  0  0
    2.4560    2.4350   -0.8970 O   0  0  0  0  0  0
    4.8960   -1.1110    1.2190 O   0  0  0  0  0  0
    6.0240   -1.2330    0.4490 C   0  0  0  0  0  0
    6.2540   -2.2760    0.2730 H   0  0  0  0  0  0
    6.7880   -0.2100    0.0440 C   0  0  0  0  0  0
    8.0300   -0.4300   -0.7660 C   0  0  0  0  0  0
    8.1860   -1.4910   -0.9940 H   0  0  0  0  0  0
    8.9120   -0.0770   -0.2220 H   0  0  0  0  0  0
    7.9670    0.1030   -1.7200 H   0  0  0  0  0  0
    6.3750    1.1930    0.4010 C   0  0  1  0  0  0
    7.4210    2.1070    0.0760 O   0  0  0  0  0  0
    7.0910    3.0140    0.1980 H   0  0  0  0  0  0
    6.2690    1.2540    1.4930 H   0  0  0  0  0  0
    5.0380    1.5950   -0.2500 C   0  0  1  0  0  0
    4.8210    2.6190    0.0900 H   0  0  0  0  0  0
    5.2190    1.7060   -1.7640 C   0  0  0  0  0  0
    4.8950    0.5490   -2.4090 O   0  0  0  0  0  0
    5.0720    0.5930   -3.8260 C   0  0  0  0  0  0
    4.7780   -0.3780   -4.2330 H   0  0  0  0  0  0
    6.1230    0.7700   -4.0740 H   0  0  0  0  0  0
    4.4320    1.3630   -4.2680 H   0  0  0  0  0  0
    5.6390    2.7180   -2.3140 O   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
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 25  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 28  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 37  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
M  END
> <s_m_entry_id>
358

> <s_m_entry_name>
CamMedNP_druglike.358

> <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>
   318.282

> <r_qp_dipole>
     4.995

> <r_qp_SASA>
   500.138

> <r_qp_FOSA>
   202.472

> <r_qp_FISA>
   124.837

> <r_qp_PISA>
   172.829

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   896.838

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0278200

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8992580

> <r_qp_QPpolrz>
    29.462

> <r_qp_QPlogPC16>
     8.843

> <r_qp_QPlogPoct>
    12.878

> <r_qp_QPlogPw>
     7.654

> <r_qp_QPlogPo/w>
     1.830

> <r_qp_QPlogS>
    -2.353

> <r_qp_CIQPlogS>
    -3.774

> <r_qp_QPlogHERG>
    -3.986

> <r_qp_QPPCaco>
   648.742

> <r_qp_QPlogBB>
    -0.647

> <r_qp_QPPMDCK>
   309.900

> <r_qp_QPlogKp>
    -2.923

> <r_qp_IP(eV)>
     9.334

> <r_qp_EA(eV)>
     0.918

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.364

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.993

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.295

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
1.685112

$$$$
ZTF_UY_059_1
                    3D
 Structure written by MMmdl.
 58 61  0  0  1  0            999 V2000
    1.4660    0.9640    2.1060 C   0  0  0  0  0  0
    0.3380    1.5270    2.6910 C   0  0  0  0  0  0
    0.3700    2.5490    3.0530 H   0  0  0  0  0  0
   -0.8100    0.7420    2.8010 C   0  0  0  0  0  0
   -1.9360    1.2590    3.3820 O   0  0  0  0  0  0
   -1.7880    2.1950    3.5930 H   0  0  0  0  0  0
   -0.8410   -0.5860    2.3360 C   0  0  0  0  0  0
   -2.0900   -1.4370    2.4610 C   0  0  0  0  0  0
   -3.0630   -1.2230    1.3300 C   0  0  0  0  0  0
   -2.6070   -1.2300    0.3400 H   0  0  0  0  0  0
   -4.3950   -1.0270    1.4140 C   0  0  0  0  0  0
   -5.2260   -0.8280    0.1700 C   0  0  0  0  0  0
   -5.9640    0.3820    0.2780 O   0  0  0  0  0  0
   -6.4600    0.4830   -0.5510 H   0  0  0  0  0  0
   -5.9310   -1.6580    0.0530 H   0  0  0  0  0  0
   -4.6080   -0.7720   -0.7330 H   0  0  0  0  0  0
   -5.1820   -1.0230    2.6980 C   0  0  0  0  0  0
   -4.6200   -1.4060    3.5530 H   0  0  0  0  0  0
   -6.0680   -1.6590    2.5990 H   0  0  0  0  0  0
   -5.5110   -0.0070    2.9390 H   0  0  0  0  0  0
   -2.5330   -1.2580    3.4450 H   0  0  0  0  0  0
   -1.8000   -2.4960    2.4630 H   0  0  0  0  0  0
    0.3120   -1.1270    1.7360 C   0  0  0  0  0  0
    0.3080   -2.1500    1.3660 H   0  0  0  0  0  0
    1.4660   -0.3540    1.6270 C   0  0  0  0  0  0
    2.7080   -0.7880    1.0570 C   0  0  0  0  0  0
    3.8480   -0.0330    0.9560 C   0  0  0  0  0  0
    3.8670    1.3250    1.4460 C   0  0  0  0  0  0
    4.8520    2.0520    1.3870 O   0  0  0  0  0  0
    2.6430    1.7760    2.0120 O   0  0  0  0  0  0
    2.8740   -2.0310    0.5560 O   0  0  0  0  0  0
    4.1680   -2.0830    0.1130 C   0  0  0  0  0  0
    4.8120   -0.8680    0.3380 C   0  0  0  0  0  0
    4.7710   -3.1930   -0.4770 C   0  0  0  0  0  0
    4.1960   -4.1000   -0.6100 H   0  0  0  0  0  0
    6.1130   -3.0580   -0.8620 C   0  0  0  0  0  0
    6.8470   -4.0660   -1.4410 O   0  0  0  0  0  0
    6.2020   -5.3160   -1.6440 C   0  0  0  0  0  0
    6.9280   -5.9960   -2.1020 H   0  0  0  0  0  0
    5.3580   -5.2180   -2.3340 H   0  0  0  0  0  0
    5.8890   -5.7580   -0.6920 H   0  0  0  0  0  0
    6.8020   -1.8410   -0.6630 C   0  0  0  0  0  0
    8.2600   -1.6830   -1.0500 C   0  0  0  0  0  0
    9.1870   -2.0880    0.0640 C   0  0  0  0  0  0
    9.2220   -3.1660    0.2300 H   0  0  0  0  0  0
    9.9610   -1.3000    0.8360 C   0  0  0  0  0  0
   10.8440   -1.9010    1.8980 C   0  0  0  0  0  0
   10.7710   -2.9930    1.9330 H   0  0  0  0  0  0
   10.5650   -1.5180    2.8850 H   0  0  0  0  0  0
   11.8920   -1.6440    1.7080 H   0  0  0  0  0  0
    8.4360   -0.6540   -1.3820 H   0  0  0  0  0  0
    8.4860   -2.2890   -1.9360 H   0  0  0  0  0  0
    6.1530   -0.7430   -0.0550 C   0  0  0  0  0  0
    6.6860    0.1900    0.1160 H   0  0  0  0  0  0
   10.0310    0.2000    0.7520 C   0  0  0  0  0  0
    9.3370    0.6310    0.0290 H   0  0  0  0  0  0
    9.7940    0.6410    1.7260 H   0  0  0  0  0  0
   11.0420    0.5130    0.4700 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 30  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 23  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 17  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
 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 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 33 53  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 53  2  0  0  0
 43 44  1  0  0  0
 43 51  1  0  0  0
 43 52  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 55  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 53 54  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
M  END
> <s_m_entry_id>
359

> <s_m_entry_name>
CamMedNP_druglike.359

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   434.488

> <r_qp_dipole>
     5.829

> <r_qp_SASA>
   774.745

> <r_qp_FOSA>
   451.867

> <r_qp_FISA>
   143.922

> <r_qp_PISA>
   178.956

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1385.687

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0245220

> <r_qp_ACxDN^.5/SA>
   0.0113170

> <r_qp_glob>
   0.7758590

> <r_qp_QPpolrz>
    45.873

> <r_qp_QPlogPC16>
    13.974

> <r_qp_QPlogPoct>
    21.521

> <r_qp_QPlogPw>
    11.051

> <r_qp_QPlogPo/w>
     4.432

> <r_qp_QPlogS>
    -6.678

> <r_qp_CIQPlogS>
    -6.526

> <r_qp_QPlogHERG>
    -6.012

> <r_qp_QPPCaco>
   427.648

> <r_qp_QPlogBB>
    -1.513

> <r_qp_QPPMDCK>
   197.514

> <r_qp_QPlogKp>
    -2.773

> <r_qp_IP(eV)>
     8.584

> <r_qp_EA(eV)>
     1.092

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.764

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.134

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000154

$$$$
ZTF_UY_184_1
                    3D
 Structure written by MMmdl.
 53 57  0  0  1  0            999 V2000
    1.4350    0.6090   -0.7740 C   0  0  0  0  0  0
    0.5290    1.3880   -1.5160 C   0  0  0  0  0  0
    0.9870    2.3310   -2.5330 C   0  0  0  0  0  0
    2.0380    2.3850   -2.7960 H   0  0  0  0  0  0
    0.0910    3.1390   -3.1030 C   0  0  0  0  0  0
    0.4240    3.8680   -3.8370 H   0  0  0  0  0  0
   -1.3750    3.1030   -2.7560 C   0  0  0  0  0  0
   -2.1990    3.0520   -4.0490 C   0  0  0  0  0  0
   -1.9740    2.1440   -4.6200 H   0  0  0  0  0  0
   -2.0090    3.9190   -4.6920 H   0  0  0  0  0  0
   -3.2720    3.0180   -3.8270 H   0  0  0  0  0  0
   -1.7520    4.3530   -1.9540 C   0  0  0  0  0  0
   -1.5370    5.2750   -2.5060 H   0  0  0  0  0  0
   -1.2080    4.3890   -1.0020 H   0  0  0  0  0  0
   -2.8180    4.3450   -1.6970 H   0  0  0  0  0  0
   -0.8440    1.2460   -1.2850 C   0  0  0  0  0  0
   -1.7860    1.9560   -1.9870 O   0  0  0  0  0  0
   -1.3160    0.3230   -0.3330 C   0  0  0  0  0  0
   -2.7500    0.1340   -0.1160 C   0  0  0  0  0  0
   -3.4640    0.6520   -0.7460 H   0  0  0  0  0  0
   -3.1500   -0.6580    0.8810 C   0  0  0  0  0  0
   -4.2130   -0.7800    1.0690 H   0  0  0  0  0  0
   -2.1810   -1.3790    1.7800 C   0  0  0  0  0  0
   -2.1970   -0.7490    3.1770 C   0  0  0  0  0  0
   -1.8700    0.2970    3.1400 H   0  0  0  0  0  0
   -1.4980   -1.2650    3.8460 H   0  0  0  0  0  0
   -3.1940   -0.7800    3.6300 H   0  0  0  0  0  0
   -2.5820   -2.8560    1.8760 C   0  0  0  0  0  0
   -3.5950   -2.9830    2.2760 H   0  0  0  0  0  0
   -1.8880   -3.4090    2.5200 H   0  0  0  0  0  0
   -2.5380   -3.3380    0.8920 H   0  0  0  0  0  0
   -0.4000   -0.4400    0.4120 C   0  0  0  0  0  0
   -0.8170   -1.3740    1.3210 O   0  0  0  0  0  0
    0.9810   -0.2920    0.1960 C   0  0  0  0  0  0
    1.9930   -1.0510    0.9700 C   0  0  0  0  0  0
    1.6870   -1.8060    1.8850 O   0  0  0  0  0  0
    3.4220   -0.8540    0.6050 C   0  0  0  0  0  0
    4.5210   -1.6000    1.2550 C   0  0  0  0  0  0
    3.6810    0.0200   -0.3710 C   0  0  0  0  0  0
    4.6780    0.2440   -0.7330 H   0  0  0  0  0  0
    2.7710    0.7750   -1.0550 O   0  0  0  0  0  0
    4.4410   -3.0010    1.3420 C   0  0  0  0  0  0
    3.5770   -3.5290    0.9420 H   0  0  0  0  0  0
    5.4600   -3.7460    1.9450 C   0  0  0  0  0  0
    5.3650   -4.8270    1.9960 H   0  0  0  0  0  0
    6.5680   -3.0900    2.4690 C   0  0  0  0  0  0
    7.5840   -3.7770    3.0660 O   0  0  0  0  0  0
    7.3590   -4.7220    3.0710 H   0  0  0  0  0  0
    6.6740   -1.7060    2.4010 C   0  0  0  0  0  0
    7.5510   -1.2240    2.8230 H   0  0  0  0  0  0
    5.6540   -0.9670    1.7980 C   0  0  0  0  0  0
    5.7610    0.3990    1.7430 O   0  0  0  0  0  0
    6.5820    0.6730    2.1840 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 16  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 12  1  0  0  0
  7 17  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
 12 15  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 32  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 28  1  0  0  0
 23 33  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 38 42  2  0  0  0
 38 51  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 49  1  0  0  0
 47 48  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
360

> <s_m_entry_name>
CamMedNP_druglike.360

> <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>
   418.445

> <r_qp_dipole>
     2.955

> <r_qp_SASA>
   698.627

> <r_qp_FOSA>
   288.802

> <r_qp_FISA>
   119.189

> <r_qp_PISA>
   290.635

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1268.170

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0068870

> <r_qp_ACxDN^.5/SA>
   0.0111330

> <r_qp_glob>
   0.8110320

> <r_qp_QPpolrz>
    45.447

> <r_qp_QPlogPC16>
    13.360

> <r_qp_QPlogPoct>
    21.102

> <r_qp_QPlogPw>
    11.873

> <r_qp_QPlogPo/w>
     4.300

> <r_qp_QPlogS>
    -6.398

> <r_qp_CIQPlogS>
    -6.761

> <r_qp_QPlogHERG>
    -5.976

> <r_qp_QPPCaco>
   733.885

> <r_qp_QPlogBB>
    -0.825

> <r_qp_QPPMDCK>
   354.087

> <r_qp_QPlogKp>
    -2.404

> <r_qp_IP(eV)>
     8.523

> <r_qp_EA(eV)>
     0.520

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.814

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.320

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
0

> <i_qp_#in56>
24

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.00066

$$$$
AN_UY_095_1
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
    1.0470    0.6680   -0.1980 C   0  0  0  0  0  0
   -0.0820    1.2740   -0.7460 C   0  0  0  0  0  0
   -0.1470    2.3560   -0.8120 H   0  0  0  0  0  0
   -1.1220    0.4800   -1.2260 C   0  0  0  0  0  0
   -2.1700    1.1570   -1.7830 O   0  0  0  0  0  0
   -1.0430   -0.9130   -1.1400 C   0  0  0  0  0  0
    0.0880   -1.4960   -0.5300 C   0  0  0  0  0  0
    0.1700   -2.8680   -0.3930 O   0  0  0  0  0  0
   -0.5300   -3.2850    0.7900 C   0  0  0  0  0  0
   -0.3840   -4.3640    0.8970 H   0  0  0  0  0  0
   -1.6050   -3.0960    0.7120 H   0  0  0  0  0  0
   -0.1230   -2.7970    1.6820 H   0  0  0  0  0  0
    1.1780   -0.7130   -0.0980 C   0  0  0  0  0  0
    2.4440   -1.2410    0.4340 C   0  0  0  0  0  0
    2.6310   -2.6140    0.3920 O   0  0  0  0  0  0
    1.8810   -3.0110   -0.0930 H   0  0  0  0  0  0
    3.4030   -0.4260    0.9000 C   0  0  0  0  0  0
    4.6710   -0.9800    1.4230 C   0  0  0  0  0  0
    3.2190    1.0480    0.8640 C   0  0  0  0  0  0
    4.0510    1.8260    1.3220 O   0  0  0  0  0  0
    2.0550    1.5300    0.2670 O   0  0  0  0  0  0
    4.6840   -1.7770    2.5790 C   0  0  0  0  0  0
    3.7560   -2.0060    3.0970 H   0  0  0  0  0  0
    5.8850   -2.2920    3.0750 C   0  0  0  0  0  0
    5.8680   -2.9080    3.9690 H   0  0  0  0  0  0
    7.0760   -2.0060    2.4150 C   0  0  0  0  0  0
    8.2710   -2.4870    2.8630 O   0  0  0  0  0  0
    8.1140   -3.0180    3.6610 H   0  0  0  0  0  0
    7.0840   -1.2160    1.2700 C   0  0  0  0  0  0
    8.0220   -0.9980    0.7670 H   0  0  0  0  0  0
    5.8840   -0.7020    0.7740 C   0  0  0  0  0  0
    5.9050   -0.0820   -0.1190 H   0  0  0  0  0  0
   -3.3520    0.4220   -2.1620 C   0  0  0  0  0  0
   -3.7200    0.9170   -3.5670 C   0  0  0  0  0  0
   -2.9220    0.6870   -4.2830 H   0  0  0  0  0  0
   -3.8390    2.0070   -3.5780 H   0  0  0  0  0  0
   -4.6500    0.4670   -3.9310 H   0  0  0  0  0  0
   -4.4580    0.8080   -1.1730 C   0  0  0  0  0  0
   -4.5940    1.8950   -1.1430 H   0  0  0  0  0  0
   -4.1950    0.5030   -0.1530 H   0  0  0  0  0  0
   -5.4180    0.3480   -1.4310 H   0  0  0  0  0  0
   -3.1980   -1.0800   -2.1900 C   0  0  0  0  0  0
   -4.0130   -1.6660   -2.6090 H   0  0  0  0  0  0
   -2.1190   -1.7100   -1.7200 C   0  0  0  0  0  0
   -2.0300   -2.7900   -1.7620 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 13  2  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
 14 15  1  0  0  0
 14 17  2  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 22  2  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 21  1  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
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 33 42  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
361

> <s_m_entry_name>
CamMedNP_druglike.361

> <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>
-1

> <r_qp_mol_MW>
   366.370

> <r_qp_dipole>
    10.959

> <r_qp_SASA>
   611.528

> <r_qp_FOSA>
   224.076

> <r_qp_FISA>
   133.621

> <r_qp_PISA>
   253.831

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.215

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1099530

> <r_qp_ACxDN^.5/SA>
   0.0127190

> <r_qp_glob>
   0.8387280

> <r_qp_QPpolrz>
    37.412

> <r_qp_QPlogPC16>
    11.545

> <r_qp_QPlogPoct>
    19.733

> <r_qp_QPlogPw>
    11.291

> <r_qp_QPlogPo/w>
     3.079

> <r_qp_QPlogS>
    -4.743

> <r_qp_CIQPlogS>
    -5.545

> <r_qp_QPlogHERG>
    -5.352

> <r_qp_QPPCaco>
   535.514

> <r_qp_QPlogBB>
    -0.944

> <r_qp_QPPMDCK>
   251.874

> <r_qp_QPlogKp>
    -2.704

> <r_qp_IP(eV)>
     8.688

> <r_qp_EA(eV)>
     1.068

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.330

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.814

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.320

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.013096

$$$$
ETS_UY_078_1
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    1.2370    0.3720    0.1640 C   0  0  0  0  0  0
    0.1400    1.2280    0.1050 C   0  0  0  0  0  0
    0.2750    2.3000    0.2250 H   0  0  0  0  0  0
   -1.1420    0.7120   -0.1100 C   0  0  0  0  0  0
   -1.3390   -0.6640   -0.2680 C   0  0  0  0  0  0
   -0.2280   -1.5170   -0.2080 C   0  0  0  0  0  0
   -0.4120   -2.8720   -0.3660 O   0  0  0  0  0  0
    0.4770   -3.3040   -0.3110 H   0  0  0  0  0  0
    1.0540   -0.9930    0.0110 C   0  0  0  0  0  0
    2.2250   -1.8690    0.0810 C   0  0  0  0  0  0
    2.0560   -3.0750   -0.0900 O   0  0  0  0  0  0
    3.5400   -1.2360    0.3480 C   0  0  0  0  0  0
    4.6920   -2.0060    0.4270 O   0  0  0  0  0  0
    4.7240   -3.1300    1.2140 C   0  0  0  0  0  0
    3.8220   -3.3040    1.7870 H   0  0  0  0  0  0
    5.7900   -3.9420    1.2890 C   0  0  0  0  0  0
    5.7820   -5.1570    2.1710 C   0  0  0  0  0  0
    5.9360   -6.0610    1.5740 H   0  0  0  0  0  0
    4.8350   -5.2710    2.7100 H   0  0  0  0  0  0
    6.5820   -5.0910    2.9160 H   0  0  0  0  0  0
    7.0560   -3.7140    0.5140 C   0  0  0  0  0  0
    7.0140   -2.8190   -0.1150 H   0  0  0  0  0  0
    7.2570   -4.5680   -0.1410 H   0  0  0  0  0  0
    7.9020   -3.5960    1.1990 H   0  0  0  0  0  0
    3.5770    0.1070    0.4380 C   0  0  0  0  0  0
    4.8310    0.8520    0.6670 C   0  0  0  0  0  0
    2.4670    0.9360    0.3700 O   0  0  0  0  0  0
    5.9420    0.6980   -0.1770 C   0  0  0  0  0  0
    5.9030    0.0130   -1.0220 H   0  0  0  0  0  0
    7.1170    1.4240    0.0470 C   0  0  0  0  0  0
    7.9630    1.2830   -0.6200 H   0  0  0  0  0  0
    7.1790    2.3150    1.1140 C   0  0  0  0  0  0
    8.3040    3.0440    1.3690 O   0  0  0  0  0  0
    8.9780    2.8150    0.7080 H   0  0  0  0  0  0
    6.0870    2.4910    1.9560 C   0  0  0  0  0  0
    6.1440    3.1930    2.7830 H   0  0  0  0  0  0
    4.9140    1.7630    1.7320 C   0  0  0  0  0  0
    4.0670    1.9120    2.3980 H   0  0  0  0  0  0
   -2.1460    1.6380   -0.1480 O   0  0  0  0  0  0
   -3.5010    1.2000   -0.3840 C   0  0  0  0  0  0
   -3.9690    1.9110   -1.6590 C   0  0  0  0  0  0
   -3.3630    1.6070   -2.5210 H   0  0  0  0  0  0
   -3.8510    2.9970   -1.5670 H   0  0  0  0  0  0
   -5.0200    1.6970   -1.8860 H   0  0  0  0  0  0
   -4.3250    1.6900    0.8130 C   0  0  0  0  0  0
   -3.9760    1.2260    1.7440 H   0  0  0  0  0  0
   -5.3910    1.4670    0.6970 H   0  0  0  0  0  0
   -4.2130    2.7720    0.9480 H   0  0  0  0  0  0
   -3.6920   -0.2900   -0.5440 C   0  0  0  0  0  0
   -4.7020   -0.6550   -0.7110 H   0  0  0  0  0  0
   -2.6870   -1.1670   -0.4910 C   0  0  0  0  0  0
   -2.8490   -2.2330   -0.6100 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  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 39  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 25  2  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 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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 26 28  2  0  0  0
 26 37  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
362

> <s_m_entry_name>
CamMedNP_druglike.362

> <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>
-1

> <r_qp_mol_MW>
   406.434

> <r_qp_dipole>
     2.351

> <r_qp_SASA>
   714.652

> <r_qp_FOSA>
   315.628

> <r_qp_FISA>
   119.811

> <r_qp_PISA>
   279.213

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1272.776

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0043420

> <r_qp_ACxDN^.5/SA>
   0.0059470

> <r_qp_glob>
   0.7947640

> <r_qp_QPpolrz>
    44.881

> <r_qp_QPlogPC16>
    13.137

> <r_qp_QPlogPoct>
    18.621

> <r_qp_QPlogPw>
     8.922

> <r_qp_QPlogPo/w>
     4.991

> <r_qp_QPlogS>
    -7.076

> <r_qp_CIQPlogS>
    -6.917

> <r_qp_QPlogHERG>
    -6.184

> <r_qp_QPPCaco>
   723.983

> <r_qp_QPlogBB>
    -0.942

> <r_qp_QPPMDCK>
   348.926

> <r_qp_QPlogKp>
    -2.360

> <r_qp_IP(eV)>
     8.766

> <r_qp_EA(eV)>
     0.901

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     1.079

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.630

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000149

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    1.8420    1.0830    1.8260 C   0  0  0  0  0  0
    0.6840    1.8680    1.6290 C   0  0  0  0  0  0
    0.7160    3.3740    1.4140 C   0  0  0  0  0  0
    0.6410    4.1420    2.7080 C   0  0  0  0  0  0
   -0.1530    3.8060    3.3760 H   0  0  0  0  0  0
    1.4120    5.1700    3.1170 C   0  0  0  0  0  0
    2.5260    5.7900    2.3210 C   0  0  0  0  0  0
    2.5840    5.4260    1.2930 H   0  0  0  0  0  0
    3.4890    5.5940    2.8040 H   0  0  0  0  0  0
    2.3860    6.8760    2.2630 H   0  0  0  0  0  0
    1.1930    5.8000    4.4680 C   0  0  0  0  0  0
    2.1040    5.7260    5.0720 H   0  0  0  0  0  0
    0.9350    6.8580    4.3560 H   0  0  0  0  0  0
   -0.1450    3.6740    0.8020 H   0  0  0  0  0  0
    1.5640    3.6480    0.7850 H   0  0  0  0  0  0
   -0.5770    1.2180    1.6630 C   0  0  0  0  0  0
   -1.6950    2.0090    1.5310 O   0  0  0  0  0  0
   -2.5520    1.5940    0.4680 C   0  0  0  0  0  0
   -3.0250    2.4900    0.0560 H   0  0  0  0  0  0
   -3.3460    0.9480    0.8530 H   0  0  0  0  0  0
   -2.0110    1.0990   -0.3470 H   0  0  0  0  0  0
   -0.6730   -0.1580    1.9070 C   0  0  0  0  0  0
   -1.8980   -0.7600    1.9930 O   0  0  0  0  0  0
   -1.7790   -1.6960    2.2240 H   0  0  0  0  0  0
    0.4760   -0.9170    2.0860 C   0  0  0  0  0  0
    0.4190   -1.9870    2.2700 H   0  0  0  0  0  0
    1.7270   -0.2990    2.0460 C   0  0  0  0  0  0
    2.7860   -1.1550    2.2440 O   0  0  0  0  0  0
    4.0520   -0.6420    2.2320 C   0  0  0  0  0  0
    4.3310    0.6990    2.0330 C   0  0  0  0  0  0
    3.2120    1.6220    1.8180 C   0  0  0  0  0  0
    3.5000    2.8010    1.6360 O   0  0  0  0  0  0
    5.0990   -1.5400    2.4320 C   0  0  0  0  0  0
    4.8910   -2.5950    2.5890 H   0  0  0  0  0  0
    6.4240   -1.0900    2.4300 C   0  0  0  0  0  0
    7.3690   -2.0560    2.6310 O   0  0  0  0  0  0
    6.7150    0.2630    2.2290 C   0  0  0  0  0  0
    8.1050    0.6970    2.2300 C   0  0  0  0  0  0
    8.3420    1.7440    2.0720 H   0  0  0  0  0  0
    9.0560   -0.2190    2.4270 C   0  0  0  0  0  0
   10.0970    0.0950    2.4300 H   0  0  0  0  0  0
    8.7630   -1.6840    2.6500 C   0  0  0  0  0  0
    9.4440   -2.5090    1.5510 C   0  0  0  0  0  0
    9.0380   -2.2540    0.5640 H   0  0  0  0  0  0
    9.2550   -3.5800    1.6930 H   0  0  0  0  0  0
   10.5270   -2.3500    1.5290 H   0  0  0  0  0  0
    9.3040   -2.1060    4.0220 C   0  0  0  0  0  0
   10.3810   -1.9280    4.1110 H   0  0  0  0  0  0
    9.1130   -3.1700    4.2070 H   0  0  0  0  0  0
    8.7970   -1.5580    4.8260 H   0  0  0  0  0  0
    5.6560    1.1580    2.0300 C   0  0  0  0  0  0
    5.9290    2.4920    1.8310 O   0  0  0  0  0  0
    5.0580    2.9500    1.7100 H   0  0  0  0  0  0
    0.3850    5.3180    5.0280 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  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 54  1  0  0  0
 16 17  1  0  0  0
 16 22  2  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
 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
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 51  2  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
363

> <s_m_entry_name>
CamMedNP_druglike.363

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   408.450

> <r_qp_dipole>
     3.516

> <r_qp_SASA>
   686.583

> <r_qp_FOSA>
   411.118

> <r_qp_FISA>
    82.053

> <r_qp_PISA>
   193.412

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1246.156

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0099180

> <r_qp_ACxDN^.5/SA>
   0.0065540

> <r_qp_glob>
   0.8156810

> <r_qp_QPpolrz>
    42.354

> <r_qp_QPlogPC16>
    11.973

> <r_qp_QPlogPoct>
    17.670

> <r_qp_QPlogPw>
     8.039

> <r_qp_QPlogPo/w>
     4.883

> <r_qp_QPlogS>
    -6.311

> <r_qp_CIQPlogS>
    -6.738

> <r_qp_QPlogHERG>
    -5.437

> <r_qp_QPPCaco>
  1651.183

> <r_qp_QPlogBB>
    -0.560

> <r_qp_QPPMDCK>
   850.670

> <r_qp_QPlogKp>
    -1.870

> <r_qp_IP(eV)>
     8.723

> <r_qp_EA(eV)>
     0.894

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.919

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.014

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.002688

$$$$
SNG_UY_058
                    3D
 Structure written by MMmdl.
 65 67  0  0  1  0            999 V2000
    1.0500    0.8350   -0.1270 C   0  0  0  0  0  0
   -0.1090    1.7130   -0.4400 C   0  0  0  0  0  0
   -0.0290    2.9390   -0.4300 O   0  0  0  0  0  0
   -1.4150    1.0480   -0.8220 C   0  0  0  0  0  0
   -1.3560    0.7760   -1.8830 H   0  0  0  0  0  0
   -2.2050    1.8000   -0.7200 H   0  0  0  0  0  0
   -1.7110   -0.1680    0.0530 C   0  0  2  0  0  0
   -2.9940   -0.8870   -0.3950 C   0  0  0  0  0  0
   -3.8540   -0.2120   -0.4330 H   0  0  0  0  0  0
   -3.2520   -1.6920    0.3030 H   0  0  0  0  0  0
   -2.8830   -1.3180   -1.3960 H   0  0  0  0  0  0
   -1.7940    0.1890    1.4630 O   0  0  0  0  0  0
   -0.5430   -1.1650   -0.0640 C   0  0  0  0  0  0
   -0.5670   -1.6640   -1.0420 H   0  0  0  0  0  0
   -0.6540   -1.9370    0.7100 H   0  0  0  0  0  0
    0.8220   -0.5330    0.0750 C   0  0  0  0  0  0
   -2.7820    0.9990    1.9340 C   0  0  0  0  0  0
   -2.5900    1.2140    3.4050 C   0  0  0  0  0  0
   -3.3800    1.8700    3.7820 H   0  0  0  0  0  0
   -1.6240    1.6940    3.5860 H   0  0  0  0  0  0
   -2.6500    0.2580    3.9310 H   0  0  0  0  0  0
   -3.6950    1.4860    1.2860 O   0  0  0  0  0  0
    1.9080   -1.3780    0.3680 C   0  0  0  0  0  0
    1.7180   -2.4420    0.5140 H   0  0  0  0  0  0
    3.2210   -0.8940    0.4730 C   0  0  0  0  0  0
    3.4690    0.4780    0.2630 C   0  0  0  0  0  0
    2.3640    1.3270   -0.0360 C   0  0  0  0  0  0
    2.6100    2.6610   -0.2640 O   0  0  0  0  0  0
    3.5780    2.7980   -0.1530 H   0  0  0  0  0  0
    4.2850   -1.7690    0.7750 C   0  0  0  0  0  0
    4.0560   -2.8190    0.9320 H   0  0  0  0  0  0
    5.5990   -1.3050    0.8710 C   0  0  0  0  0  0
    6.7030   -2.0610    1.1600 O   0  0  0  0  0  0
    6.4970   -3.4530    1.4160 C   0  0  0  0  0  0
    7.8320   -4.0430    1.7730 C   0  0  0  0  0  0
    8.3720   -3.4370    2.4970 H   0  0  0  0  0  0
    8.3990   -5.1750    1.3060 C   0  0  0  0  0  0
    9.7860   -5.6610    1.7160 C   0  0  0  0  0  0
   10.5960   -4.7860    2.6830 C   0  0  0  0  0  0
   11.9320   -5.4070    2.9950 C   0  0  0  0  0  0
   11.8860   -6.2200    3.7190 H   0  0  0  0  0  0
   13.1360   -5.0550    2.5040 C   0  0  0  0  0  0
   14.3850   -5.7640    2.9560 C   0  0  0  0  0  0
   14.1790   -6.5380    3.7030 H   0  0  0  0  0  0
   15.0850   -5.0500    3.4020 H   0  0  0  0  0  0
   14.8760   -6.2480    2.1050 H   0  0  0  0  0  0
   13.3710   -3.9760    1.4840 C   0  0  0  0  0  0
   12.4500   -3.5700    1.0600 H   0  0  0  0  0  0
   13.9560   -4.3710    0.6460 H   0  0  0  0  0  0
   13.9300   -3.1480    1.9330 H   0  0  0  0  0  0
   10.0530   -4.6740    3.6300 H   0  0  0  0  0  0
   10.7130   -3.7750    2.2790 H   0  0  0  0  0  0
   10.3750   -5.7930    0.7970 H   0  0  0  0  0  0
    9.6720   -6.6580    2.1620 H   0  0  0  0  0  0
    7.7300   -6.1040    0.3230 C   0  0  0  0  0  0
    6.6800   -5.8670    0.1370 H   0  0  0  0  0  0
    7.7530   -7.1320    0.7020 H   0  0  0  0  0  0
    8.2570   -6.0790   -0.6360 H   0  0  0  0  0  0
    6.0650   -3.9200    0.5280 H   0  0  0  0  0  0
    5.8280   -3.5790    2.2750 H   0  0  0  0  0  0
    5.8600    0.0460    0.6580 C   0  0  0  0  0  0
    6.8840    0.4020    0.7300 H   0  0  0  0  0  0
    4.8130    0.9170    0.3580 C   0  0  0  0  0  0
    5.0780    2.2520    0.1390 O   0  0  0  0  0  0
    6.0410    2.3940    0.2120 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 16  2  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  4  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 12  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 16 23  1  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
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  2  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 55  1  0  0  0
 38 39  1  0  0  0
 38 53  1  0  0  0
 38 54  1  0  0  0
 39 40  1  0  0  0
 39 51  1  0  0  0
 39 52  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 61 62  1  0  0  0
 61 63  2  0  0  0
 63 64  1  0  0  0
 64 65  1  0  0  0
M  END
> <s_m_entry_id>
364

> <s_m_entry_name>
CamMedNP_druglike.364

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   452.546

> <r_qp_dipole>
     9.653

> <r_qp_SASA>
   840.161

> <r_qp_FOSA>
   555.120

> <r_qp_FISA>
   136.477

> <r_qp_PISA>
   148.563

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1503.783

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0619690

> <r_qp_ACxDN^.5/SA>
   0.0062490

> <r_qp_glob>
   0.7555440

> <r_qp_QPpolrz>
    49.667

> <r_qp_QPlogPC16>
    14.735

> <r_qp_QPlogPoct>
    21.206

> <r_qp_QPlogPw>
     8.331

> <r_qp_QPlogPo/w>
     5.756

> <r_qp_QPlogS>
    -8.147

> <r_qp_CIQPlogS>
    -6.972

> <r_qp_QPlogHERG>
    -6.196

> <r_qp_QPPCaco>
   503.139

> <r_qp_QPlogBB>
    -1.573

> <r_qp_QPPMDCK>
   235.456

> <r_qp_QPlogKp>
    -2.647

> <r_qp_IP(eV)>
     8.362

> <r_qp_EA(eV)>
     0.770

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     1.283

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    96.043

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.911

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
7e-06

$$$$
LBS_UY_048_1
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    1.5570    0.4030    0.8970 C   0  0  0  0  0  0
    0.1870    0.2660    0.6590 C   0  0  0  0  0  0
   -0.4780    1.1470   -0.1460 O   0  0  0  0  0  0
   -1.4160    0.9070   -0.2020 H   0  0  0  0  0  0
   -0.5260   -0.7810    1.2440 C   0  0  0  0  0  0
   -1.5920   -0.9010    1.0690 H   0  0  0  0  0  0
    0.1250   -1.6990    2.0710 C   0  0  0  0  0  0
   -0.4670   -2.4990    2.5060 H   0  0  0  0  0  0
    1.4940   -1.5770    2.3190 C   0  0  0  0  0  0
    2.2260   -2.4230    3.1120 O   0  0  0  0  0  0
    1.5400   -3.5080    3.7240 C   0  0  0  0  0  0
    2.2690   -4.0740    4.3120 H   0  0  0  0  0  0
    1.1220   -4.1850    2.9720 H   0  0  0  0  0  0
    0.7660   -3.1490    4.4100 H   0  0  0  0  0  0
    2.2080   -0.5180    1.7270 C   0  0  0  0  0  0
    3.5550   -0.4600    2.0180 O   0  0  0  0  0  0
    4.3090    0.5380    1.4650 C   0  0  0  0  0  0
    3.7950    1.5130    0.6260 C   0  0  0  0  0  0
    2.3640    1.4800    0.3110 C   0  0  0  0  0  0
    1.9330    2.3620   -0.4280 O   0  0  0  0  0  0
    5.6670    0.5490    1.7790 C   0  0  0  0  0  0
    6.0790   -0.2130    2.4360 H   0  0  0  0  0  0
    6.5060    1.5360    1.2510 C   0  0  0  0  0  0
    7.8200    1.4460    1.6180 O   0  0  0  0  0  0
    5.9950    2.5240    0.4030 C   0  0  0  0  0  0
    6.8940    3.5370   -0.1310 C   0  0  0  0  0  0
    6.5040    4.3080   -0.7850 H   0  0  0  0  0  0
    8.1850    3.4820    0.2050 C   0  0  0  0  0  0
    8.8660    4.2330   -0.1890 H   0  0  0  0  0  0
    8.7600    2.4190    1.1150 C   0  0  2  0  0  0
    9.8860    1.6390    0.3920 C   0  0  0  0  0  0
    9.3890    0.7760   -0.7760 C   0  0  0  0  0  0
   10.5400    0.1210   -1.4910 C   0  0  0  0  0  0
   10.9700   -0.7290   -0.9610 H   0  0  0  0  0  0
   11.0560    0.4580   -2.6880 C   0  0  0  0  0  0
   12.1930   -0.3330   -3.2820 C   0  0  0  0  0  0
   12.4960   -1.1710   -2.6440 H   0  0  0  0  0  0
   13.0680    0.3090   -3.4250 H   0  0  0  0  0  0
   11.9000   -0.7450   -4.2530 H   0  0  0  0  0  0
   10.5980    1.6130   -3.5350 C   0  0  0  0  0  0
    9.8830    2.2660   -3.0310 H   0  0  0  0  0  0
   10.1310    1.2440   -4.4540 H   0  0  0  0  0  0
   11.4540    2.2380   -3.8120 H   0  0  0  0  0  0
    8.7780    1.3640   -1.4660 H   0  0  0  0  0  0
    8.7320   -0.0180   -0.4010 H   0  0  0  0  0  0
   10.3790    0.9730    1.1140 H   0  0  0  0  0  0
   10.6530    2.3400    0.0360 H   0  0  0  0  0  0
    9.3470    3.1140    2.3540 C   0  0  0  0  0  0
   10.1320    3.8320    2.0890 H   0  0  0  0  0  0
    9.7720    2.3800    3.0490 H   0  0  0  0  0  0
    8.5670    3.6460    2.9110 H   0  0  0  0  0  0
    4.6290    2.5050    0.0930 C   0  0  0  0  0  0
    4.1140    3.4690   -0.7430 O   0  0  0  0  0  0
    3.1430    3.2860   -0.8340 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 19  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 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
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  2  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
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 52  2  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 48  1  0  0  0
 31 32  1  0  0  0
 31 46  1  0  0  0
 31 47  1  0  0  0
 32 33  1  0  0  0
 32 44  1  0  0  0
 32 45  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
365

> <s_m_entry_name>
CamMedNP_druglike.365

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   408.450

> <r_qp_dipole>
     5.471

> <r_qp_SASA>
   707.700

> <r_qp_FOSA>
   381.692

> <r_qp_FISA>
   111.220

> <r_qp_PISA>
   214.787

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1263.546

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0236880

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7986870

> <r_qp_QPpolrz>
    42.612

> <r_qp_QPlogPC16>
    12.297

> <r_qp_QPlogPoct>
    16.034

> <r_qp_QPlogPw>
     5.764

> <r_qp_QPlogPo/w>
     5.316

> <r_qp_QPlogS>
    -6.819

> <r_qp_CIQPlogS>
    -7.138

> <r_qp_QPlogHERG>
    -5.814

> <r_qp_QPPCaco>
   873.371

> <r_qp_QPlogBB>
    -0.960

> <r_qp_QPPMDCK>
   427.359

> <r_qp_QPlogKp>
    -2.237

> <r_qp_IP(eV)>
     8.594

> <r_qp_EA(eV)>
     0.861

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     1.095

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.809

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.00036

$$$$
AN_UY_216B
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
    1.9650   -0.1150    2.0170 C   0  0  0  0  0  0
    1.4910    0.0250    3.3440 C   0  0  0  0  0  0
    2.1850    0.8510    4.3950 C   0  0  0  0  0  0
    1.6660    0.7980    5.3580 H   0  0  0  0  0  0
    2.2030    1.9070    4.1050 H   0  0  0  0  0  0
    3.2010    0.4810    4.5680 H   0  0  0  0  0  0
    0.3010   -0.6320    3.7330 C   0  0  0  0  0  0
   -0.0740   -0.5300    4.7500 H   0  0  0  0  0  0
   -0.4210   -1.4180    2.8380 C   0  0  0  0  0  0
   -1.3330   -1.9130    3.1590 H   0  0  0  0  0  0
    0.0360   -1.5640    1.5390 C   0  0  0  0  0  0
   -0.5110   -2.1790    0.8310 H   0  0  0  0  0  0
    1.2130   -0.9190    1.1540 C   0  0  0  0  0  0
    1.6100   -1.1480   -0.1740 O   0  0  0  0  0  0
    2.8030   -0.6460   -0.6760 C   0  0  0  0  0  0
    3.2100   -1.0060   -1.7750 O   0  0  0  0  0  0
    3.5510    0.3150    0.1740 C   0  0  0  0  0  0
    4.7780    0.9260   -0.4740 C   0  0  0  0  0  0
    4.6350    2.4050   -0.7710 C   0  0  0  0  0  0
    5.0690    0.3990   -1.3900 H   0  0  0  0  0  0
    5.6390    0.7510    0.1870 H   0  0  0  0  0  0
    3.1700    0.5240    1.4480 C   0  0  0  0  0  0
    3.8630    1.3420    2.3150 O   0  0  0  0  0  0
    4.5790    1.8370    1.8640 H   0  0  0  0  0  0
    5.0430    3.3600    0.0740 C   0  0  0  0  0  0
    5.6220    2.9810    1.2740 O   0  0  0  0  0  0
    6.3830    3.5760    1.4180 H   0  0  0  0  0  0
    4.9350    4.7920   -0.2380 C   0  0  0  0  0  0
    4.6150    5.1020   -1.5670 C   0  0  0  0  0  0
    4.2710    4.0980   -2.4930 O   0  0  0  0  0  0
    4.1140    2.7720   -2.1040 C   0  0  0  0  0  0
    3.6090    1.9470   -2.8540 O   0  0  0  0  0  0
    4.5600    6.4100   -2.0510 C   0  0  0  0  0  0
    4.3160    6.6010   -3.0920 H   0  0  0  0  0  0
    4.8080    7.4610   -1.1830 C   0  0  0  0  0  0
    4.7720    8.4870   -1.5390 H   0  0  0  0  0  0
    5.0680    7.1950    0.1610 C   0  0  0  0  0  0
    5.2260    8.0370    0.8330 H   0  0  0  0  0  0
    5.1060    5.8720    0.6570 C   0  0  0  0  0  0
    5.3160    5.7140    2.1400 C   0  0  0  0  0  0
    5.0680    6.6370    2.6760 H   0  0  0  0  0  0
    6.3620    5.4760    2.3560 H   0  0  0  0  0  0
    4.6590    4.9410    2.5510 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  7  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  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  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 22  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 25  2  0  0  0
 19 31  1  0  0  0
 22 23  1  0  0  0
 23 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
 28 39  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
366

> <s_m_entry_name>
CamMedNP_druglike.366

> <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>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   364.354

> <r_qp_dipole>
    11.942

> <r_qp_SASA>
   578.694

> <r_qp_FOSA>
   166.054

> <r_qp_FISA>
   120.375

> <r_qp_PISA>
   292.265

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1045.529

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.1364090

> <r_qp_ACxDN^.5/SA>
   0.0158850

> <r_qp_glob>
   0.8608750

> <r_qp_QPpolrz>
    35.911

> <r_qp_QPlogPC16>
    11.333

> <r_qp_QPlogPoct>
    20.168

> <r_qp_QPlogPw>
    12.368

> <r_qp_QPlogPo/w>
     2.565

> <r_qp_QPlogS>
    -3.913

> <r_qp_CIQPlogS>
    -5.201

> <r_qp_QPlogHERG>
    -5.177

> <r_qp_QPPCaco>
   715.121

> <r_qp_QPlogBB>
    -0.760

> <r_qp_QPPMDCK>
   344.312

> <r_qp_QPlogKp>
    -2.324

> <r_qp_IP(eV)>
     9.169

> <r_qp_EA(eV)>
     1.178

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.064

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.050

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.803

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.210673

$$$$
AN_UY_050
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    1.3730    0.2360    0.9160 C   0  0  0  0  0  0
    0.2220    1.0190    1.1120 C   0  0  0  0  0  0
    0.4410    2.2990    1.5550 O   0  0  0  0  0  0
   -0.4570    3.2920    1.0710 C   0  0  0  0  0  0
    0.0660    4.2530    1.1050 H   0  0  0  0  0  0
   -1.3280    3.3730    1.7280 H   0  0  0  0  0  0
   -0.7550    3.1170    0.0320 H   0  0  0  0  0  0
   -1.0290    0.4340    0.9100 C   0  0  0  0  0  0
   -2.1760    1.1320    1.1660 O   0  0  0  0  0  0
   -2.9430    0.5520    1.0270 H   0  0  0  0  0  0
   -1.1310   -0.8880    0.4640 C   0  0  0  0  0  0
   -2.1180   -1.3200    0.3120 H   0  0  0  0  0  0
    0.0140   -1.6710    0.2170 C   0  0  0  0  0  0
   -0.1270   -3.1010   -0.2840 C   0  0  0  0  0  0
   -1.3980   -3.4080   -1.0370 C   0  0  0  0  0  0
   -1.4300   -2.9820   -2.0400 H   0  0  0  0  0  0
   -2.4410   -4.1610   -0.6330 C   0  0  0  0  0  0
   -2.5660   -4.8160    0.7150 C   0  0  0  0  0  0
   -1.7760   -4.5300    1.4130 H   0  0  0  0  0  0
   -2.5440   -5.9050    0.6080 H   0  0  0  0  0  0
   -3.5160   -4.5350    1.1820 H   0  0  0  0  0  0
   -3.6130   -4.3990   -1.5490 C   0  0  0  0  0  0
   -3.7420   -5.4720   -1.7250 H   0  0  0  0  0  0
   -3.4860   -3.9150   -2.5230 H   0  0  0  0  0  0
   -4.5310   -4.0060   -1.1000 H   0  0  0  0  0  0
    0.0160   -3.7820    0.5600 H   0  0  0  0  0  0
    0.6750   -3.3070   -1.0050 H   0  0  0  0  0  0
    1.2720   -1.0970    0.4970 C   0  0  0  0  0  0
    2.5370   -1.8540    0.4090 C   0  0  0  0  0  0
    2.5360   -3.0770    0.4580 O   0  0  0  0  0  0
    3.7860   -1.0840    0.3320 C   0  0  0  0  0  0
    3.7240    0.2540    0.7300 C   0  0  0  0  0  0
    4.8870    1.0140    0.7180 C   0  0  0  0  0  0
    2.5780    0.8540    1.1690 O   0  0  0  0  0  0
    6.0840    0.4390    0.3080 C   0  0  0  0  0  0
    7.1570    1.2920    0.3580 O   0  0  0  0  0  0
    6.5400    2.6010    0.4690 C   0  0  2  0  0  0
    6.4160    2.9650   -0.5630 H   0  0  0  0  0  0
    7.5130    3.5340    1.1760 C   0  0  0  0  0  0
    8.4340    3.6290    0.5890 H   0  0  0  0  0  0
    7.8170    3.1360    2.1500 H   0  0  0  0  0  0
    7.0860    4.5320    1.3110 H   0  0  0  0  0  0
    5.1480    2.4280    1.1470 C   0  0  0  0  0  0
    5.1860    2.4980    2.6810 C   0  0  0  0  0  0
    5.9250    1.8070    3.1040 H   0  0  0  0  0  0
    4.2140    2.2330    3.1140 H   0  0  0  0  0  0
    5.4300    3.5080    3.0280 H   0  0  0  0  0  0
    4.1560    3.4570    0.5970 C   0  0  0  0  0  0
    4.0190    3.3480   -0.4850 H   0  0  0  0  0  0
    4.5040    4.4780    0.7900 H   0  0  0  0  0  0
    3.1680    3.3590    1.0600 H   0  0  0  0  0  0
    5.0070   -1.6420   -0.0890 C   0  0  0  0  0  0
    5.0630   -2.9360   -0.5240 O   0  0  0  0  0  0
    5.9820   -3.1810   -0.7180 H   0  0  0  0  0  0
    6.1760   -0.8780   -0.0930 C   0  0  0  0  0  0
    7.1320   -1.2810   -0.4080 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 34  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 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  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
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 32  2  0  0  0
 31 52  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 33 35  2  0  0  0
 33 43  1  0  0  0
 35 36  1  0  0  0
 35 55  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 55  2  0  0  0
 53 54  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
367

> <s_m_entry_name>
CamMedNP_druglike.367

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   410.466

> <r_qp_dipole>
     3.773

> <r_qp_SASA>
   673.941

> <r_qp_FOSA>
   458.493

> <r_qp_FISA>
   107.379

> <r_qp_PISA>
   108.069

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1254.039

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0113490

> <r_qp_ACxDN^.5/SA>
   0.0066770

> <r_qp_glob>
   0.8344830

> <r_qp_QPpolrz>
    41.854

> <r_qp_QPlogPC16>
    11.606

> <r_qp_QPlogPoct>
    17.582

> <r_qp_QPlogPw>
     7.601

> <r_qp_QPlogPo/w>
     4.665

> <r_qp_QPlogS>
    -6.084

> <r_qp_CIQPlogS>
    -6.655

> <r_qp_QPlogHERG>
    -4.726

> <r_qp_QPPCaco>
   949.782

> <r_qp_QPlogBB>
    -0.766

> <r_qp_QPPMDCK>
   467.912

> <r_qp_QPlogKp>
    -2.638

> <r_qp_IP(eV)>
     8.889

> <r_qp_EA(eV)>
     0.475

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.947

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.915

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000779

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 59 61  0  0  1  0            999 V2000
    1.7470    1.2340    0.8650 C   0  0  0  0  0  0
    0.6720    2.1460    0.9700 C   0  0  0  0  0  0
    0.8480    3.6100    1.3500 C   0  0  0  0  0  0
    0.7820    3.8320    2.8400 C   0  0  0  0  0  0
   -0.0580    3.3380    3.3270 H   0  0  0  0  0  0
    1.6140    4.5580    3.6130 C   0  0  0  0  0  0
    2.8030    5.3350    3.1190 C   0  0  0  0  0  0
    2.8740    5.3800    2.0300 H   0  0  0  0  0  0
    3.7280    4.8910    3.5000 H   0  0  0  0  0  0
    2.7480    6.3700    3.4730 H   0  0  0  0  0  0
    1.3960    4.6460    5.1010 C   0  0  0  0  0  0
    2.2740    4.2700    5.6360 H   0  0  0  0  0  0
    1.2260    5.6860    5.3990 H   0  0  0  0  0  0
    0.0470    4.2050    0.8920 H   0  0  0  0  0  0
    1.7470    4.0140    0.8820 H   0  0  0  0  0  0
   -0.6420    1.6590    0.7470 C   0  0  0  0  0  0
   -1.6730    2.5640    0.8520 O   0  0  0  0  0  0
   -2.6890    2.1570    1.7670 C   0  0  0  0  0  0
   -3.1030    3.0610    2.2250 H   0  0  0  0  0  0
   -2.3050    1.5220    2.5740 H   0  0  0  0  0  0
   -3.5010    1.6550    1.2330 H   0  0  0  0  0  0
   -0.8620    0.3280    0.3680 C   0  0  0  0  0  0
   -2.1280   -0.1070    0.0850 O   0  0  0  0  0  0
   -2.0880   -1.0240   -0.2340 H   0  0  0  0  0  0
    0.2060   -0.5520    0.2580 C   0  0  0  0  0  0
    0.0510   -1.5900   -0.0260 H   0  0  0  0  0  0
    1.5030   -0.1030    0.5110 C   0  0  0  0  0  0
    2.4740   -1.0700    0.3760 O   0  0  0  0  0  0
    3.7800   -0.7220    0.5920 C   0  0  0  0  0  0
    4.1780    0.5520    0.9480 C   0  0  0  0  0  0
    3.1550    1.5910    1.1020 C   0  0  0  0  0  0
    3.5500    2.7090    1.4180 O   0  0  0  0  0  0
    4.7340   -1.7310    0.4370 C   0  0  0  0  0  0
    4.3870   -2.7200    0.1540 H   0  0  0  0  0  0
    6.0960   -1.4620    0.6360 C   0  0  0  0  0  0
    7.0930   -2.3920    0.4980 O   0  0  0  0  0  0
    6.7160   -3.7460    0.2860 C   0  0  0  0  0  0
    7.6290   -4.3490    0.2750 H   0  0  0  0  0  0
    6.2240   -3.8690   -0.6850 H   0  0  0  0  0  0
    6.0830   -4.1140    1.1010 H   0  0  0  0  0  0
    6.5110   -0.1590    0.9880 C   0  0  0  0  0  0
    7.9760    0.1570    1.2240 C   0  0  0  0  0  0
    8.3770   -0.0240    2.6640 C   0  0  0  0  0  0
    7.9020    0.6890    3.3390 H   0  0  0  0  0  0
    9.2360   -0.9200    3.1900 C   0  0  0  0  0  0
    9.9820   -1.9700    2.4150 C   0  0  0  0  0  0
    9.7850   -1.9490    1.3420 H   0  0  0  0  0  0
    9.7080   -2.9670    2.7770 H   0  0  0  0  0  0
   11.0610   -1.8400    2.5500 H   0  0  0  0  0  0
    9.5130   -0.9330    4.6710 C   0  0  0  0  0  0
   10.5780   -0.7600    4.8580 H   0  0  0  0  0  0
    9.2370   -1.9020    5.0990 H   0  0  0  0  0  0
    8.9520   -0.1610    5.2080 H   0  0  0  0  0  0
    8.1800    1.1970    0.9380 H   0  0  0  0  0  0
    8.5970   -0.4250    0.5360 H   0  0  0  0  0  0
    5.5340    0.8360    1.1510 C   0  0  0  0  0  0
    5.9300    2.1010    1.5160 O   0  0  0  0  0  0
    5.1110    2.6560    1.5760 H   0  0  0  0  0  0
    0.5310    4.0610    5.4310 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  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 59  1  0  0  0
 16 17  1  0  0  0
 16 22  2  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
 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
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 56  2  0  0  0
 42 43  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 56 57  1  0  0  0
 57 58  1  0  0  0
M  END
> <s_m_entry_id>
368

> <s_m_entry_name>
CamMedNP_druglike.368

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   424.493

> <r_qp_dipole>
     5.913

> <r_qp_SASA>
   716.358

> <r_qp_FOSA>
   511.683

> <r_qp_FISA>
    75.874

> <r_qp_PISA>
   128.802

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1332.363

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0262430

> <r_qp_ACxDN^.5/SA>
   0.0062820

> <r_qp_glob>
   0.8174290

> <r_qp_QPpolrz>
    43.260

> <r_qp_QPlogPC16>
    12.265

> <r_qp_QPlogPoct>
    18.013

> <r_qp_QPlogPw>
     6.968

> <r_qp_QPlogPo/w>
     5.400

> <r_qp_QPlogS>
    -6.360

> <r_qp_CIQPlogS>
    -6.894

> <r_qp_QPlogHERG>
    -5.100

> <r_qp_QPPCaco>
  1889.689

> <r_qp_QPlogBB>
    -0.676

> <r_qp_QPPMDCK>
   984.227

> <r_qp_QPlogKp>
    -1.696

> <r_qp_IP(eV)>
     8.896

> <r_qp_EA(eV)>
     0.876

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.030

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.265

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.003732

$$$$
PTA_UDS_309
                    3D
 Structure written by MMmdl.
 53 53  0  0  1  0            999 V2000
    1.1800    0.2060    0.2920 C   0  0  0  0  0  0
    2.6640    0.4130    0.4510 C   0  0  0  0  0  0
    3.1660    0.1120   -0.4770 H   0  0  0  0  0  0
    3.0490   -0.1940    1.2790 H   0  0  0  0  0  0
    2.9160    1.7970    0.7240 O   0  0  0  0  0  0
    0.4660    0.9110   -0.6890 C   0  0  0  0  0  0
    0.9770    1.6240   -1.3310 H   0  0  0  0  0  0
   -0.9060    0.7060   -0.8540 C   0  0  0  0  0  0
   -1.4500    1.2580   -1.6150 H   0  0  0  0  0  0
   -1.5770   -0.2080   -0.0430 C   0  0  0  0  0  0
   -2.6440   -0.3680   -0.1710 H   0  0  0  0  0  0
   -0.8780   -0.9170    0.9330 C   0  0  0  0  0  0
   -1.4010   -1.6310    1.5640 H   0  0  0  0  0  0
    0.4940   -0.7120    1.1000 C   0  0  0  0  0  0
    1.0220   -1.2760    1.8650 H   0  0  0  0  0  0
    4.2310    2.1010    0.8570 C   0  0  0  0  0  0
    4.3600    3.4350    1.1100 N   0  0  0  0  0  0
    5.6500    4.0900    1.3000 C   0  0  1  0  0  0
    6.1770    4.6160   -0.0450 C   0  0  0  0  0  0
    7.7050    4.8340   -0.0900 C   0  0  0  0  0  0
    8.1270    5.2100   -1.5140 C   0  0  0  0  0  0
    7.8290    4.4350   -2.2270 H   0  0  0  0  0  0
    9.2150    5.3210   -1.5810 H   0  0  0  0  0  0
    7.6700    6.1550   -1.8270 H   0  0  0  0  0  0
    8.2000    3.8880    0.1640 H   0  0  0  0  0  0
    8.1920    5.9030    0.8870 C   0  0  0  0  0  0
    9.2580    6.1110    0.7370 H   0  0  0  0  0  0
    8.0780    5.5750    1.9230 H   0  0  0  0  0  0
    7.6440    6.8420    0.7570 H   0  0  0  0  0  0
    5.6640    5.5460   -0.3230 H   0  0  0  0  0  0
    5.9240    3.8890   -0.8290 H   0  0  0  0  0  0
    6.3500    3.3610    1.7220 H   0  0  0  0  0  0
    3.5060    3.9800    1.1560 H   0  0  0  0  0  0
    5.1530    1.3040    0.7640 O   0  0  0  0  0  0
    5.3730    5.2230    2.2980 C   0  0  0  0  0  0
    5.8440    4.9750    3.5710 N   0  0  0  0  0  0
    5.6450    5.8910    4.6840 C   0  0  1  0  0  0
    4.4390    5.5210    5.5520 C   0  0  0  0  0  0
    3.0990    5.7150    4.8410 C   0  0  0  0  0  0
    1.9290    5.4340    5.7720 C   0  0  0  0  0  0
    0.9820    5.5740    5.2430 H   0  0  0  0  0  0
    1.9410    6.1110    6.6320 H   0  0  0  0  0  0
    1.9620    4.4050    6.1430 H   0  0  0  0  0  0
    3.0270    5.0440    3.9780 H   0  0  0  0  0  0
    3.0200    6.7420    4.4660 H   0  0  0  0  0  0
    4.4520    6.1350    6.4620 H   0  0  0  0  0  0
    4.5250    4.4770    5.8840 H   0  0  0  0  0  0
    5.5580    6.9140    4.3000 H   0  0  0  0  0  0
    6.3690    4.1260    3.7690 H   0  0  0  0  0  0
    4.7090    6.2150    2.0050 O   0  0  0  0  0  0
    6.9040    5.8220    5.5350 C   0  0  0  0  0  0
    7.0720    6.6840    6.2020 H   0  0  0  0  0  0
    7.6710    4.8600    5.5410 O   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  1  0  0  0
  2  5  1  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
 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  1  0  0  0
 16 34  2  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 19 31  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 35 36  1  0  0  0
 35 50  2  0  0  0
 36 37  1  0  0  0
 36 49  1  0  0  0
 37 38  1  0  0  0
 37 48  1  0  0  0
 37 51  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
M  END
> <s_m_entry_id>
369

> <s_m_entry_name>
CamMedNP_druglike.369

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   348.441

> <r_qp_dipole>
     3.486

> <r_qp_SASA>
   710.661

> <r_qp_FOSA>
   381.360

> <r_qp_FISA>
   127.864

> <r_qp_PISA>
   201.437

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1249.420

> <r_qp_donorHB>
     0.500

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0097280

> <r_qp_ACxDN^.5/SA>
   0.0054720

> <r_qp_glob>
   0.7894200

> <r_qp_QPpolrz>
    39.351

> <r_qp_QPlogPC16>
    12.323

> <r_qp_QPlogPoct>
    16.389

> <r_qp_QPlogPw>
     9.128

> <r_qp_QPlogPo/w>
     3.586

> <r_qp_QPlogS>
    -4.845

> <r_qp_CIQPlogS>
    -3.811

> <r_qp_QPlogHERG>
    -4.526

> <r_qp_QPPCaco>
   417.297

> <r_qp_QPlogBB>
    -1.407

> <r_qp_QPPMDCK>
   288.534

> <r_qp_QPlogKp>
    -2.206

> <r_qp_IP(eV)>
     9.725

> <r_qp_EA(eV)>
    -0.062

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.173

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.843

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    20.468

> <r_qp_PSA>
   109.653

> <i_qp_#NandO>
6

> <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>
25

> <r_qp_Jm>
0.030945

$$$$
ETS_UY_012
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
    1.1600    0.6320    0.4880 C   0  0  0  0  0  0
   -0.0460    1.2340    0.8650 C   0  0  0  0  0  0
   -0.0260    2.1950    1.3790 H   0  0  0  0  0  0
   -1.2840    0.6300    0.5770 C   0  0  0  0  0  0
   -2.5430    1.3600    0.9810 C   0  0  0  0  0  0
   -2.9760    2.3410   -0.0740 C   0  0  0  0  0  0
   -3.3930    1.8810   -0.9690 H   0  0  0  0  0  0
   -2.9110    3.6870   -0.0320 C   0  0  0  0  0  0
   -3.4000    4.5110   -1.1960 C   0  0  0  0  0  0
   -4.2000    5.1850   -0.8720 H   0  0  0  0  0  0
   -3.7950    3.8930   -2.0090 H   0  0  0  0  0  0
   -2.5810    5.1130   -1.6040 H   0  0  0  0  0  0
   -2.3580    4.5000    1.1060 C   0  0  0  0  0  0
   -1.9570    3.8970    1.9220 H   0  0  0  0  0  0
   -3.1420    5.1410    1.5230 H   0  0  0  0  0  0
   -1.5440    5.1400    0.7490 H   0  0  0  0  0  0
   -2.3860    1.8380    1.9540 H   0  0  0  0  0  0
   -3.3580    0.6510    1.1670 H   0  0  0  0  0  0
   -1.2740   -0.5930   -0.1060 C   0  0  0  0  0  0
   -2.4090   -1.2580   -0.4740 O   0  0  0  0  0  0
   -3.1800   -0.6830   -0.3590 H   0  0  0  0  0  0
   -0.0730   -1.2060   -0.4640 C   0  0  0  0  0  0
   -0.0960   -2.1590   -0.9890 H   0  0  0  0  0  0
    1.1440   -0.5880   -0.1700 C   0  0  0  0  0  0
    2.4030   -1.2230   -0.5690 C   0  0  0  0  0  0
    2.3970   -2.3280   -1.0980 O   0  0  0  0  0  0
    3.6740   -0.5120   -0.3430 C   0  0  0  0  0  0
    3.7030    0.7280    0.2920 C   0  0  0  0  0  0
    2.4360    1.3060    0.7940 C   0  0  0  0  0  0
    2.3960    2.3270    1.4690 O   0  0  0  0  0  0
    4.8600   -1.1130   -0.7870 C   0  0  0  0  0  0
    4.8130   -2.0920   -1.2660 H   0  0  0  0  0  0
    6.1060   -0.4860   -0.6240 C   0  0  0  0  0  0
    7.3280   -1.2260   -1.0990 C   0  0  0  0  0  0
    7.1160   -2.2920   -1.2410 H   0  0  0  0  0  0
    8.1310   -1.1700   -0.3570 H   0  0  0  0  0  0
    7.6700   -0.8250   -2.0580 H   0  0  0  0  0  0
    6.1380    0.7940   -0.0420 C   0  0  0  0  0  0
    4.9380    1.3780    0.4390 C   0  0  0  0  0  0
    4.9700    2.6120    1.0490 O   0  0  0  0  0  0
    5.9040    2.8550    1.2510 H   0  0  0  0  0  0
    7.3690    1.5940    0.1190 C   0  0  0  0  0  0
    8.3000    1.3250   -0.8230 O   0  0  0  0  0  0
    9.4790    2.1290   -0.7390 C   0  0  0  0  0  0
   10.1650    1.8080   -1.5280 H   0  0  0  0  0  0
    9.9720    1.9870    0.2280 H   0  0  0  0  0  0
    9.2340    3.1830   -0.8980 H   0  0  0  0  0  0
    7.4350    2.4650    0.9810 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 19  2  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  1  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
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 39  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  2  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 48  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
M  END
> <s_m_entry_id>
370

> <s_m_entry_name>
CamMedNP_druglike.370

> <i_qp_#stars>
0

> <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>
   380.396

> <r_qp_dipole>
     2.732

> <r_qp_SASA>
   661.535

> <r_qp_FOSA>
   358.725

> <r_qp_FISA>
   189.936

> <r_qp_PISA>
   112.873

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1179.298

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0063310

> <r_qp_ACxDN^.5/SA>
   0.0098260

> <r_qp_glob>
   0.8160090

> <r_qp_QPpolrz>
    38.909

> <r_qp_QPlogPC16>
    11.536

> <r_qp_QPlogPoct>
    17.879

> <r_qp_QPlogPw>
    10.135

> <r_qp_QPlogPo/w>
     2.777

> <r_qp_QPlogS>
    -5.116

> <r_qp_CIQPlogS>
    -5.189

> <r_qp_QPlogHERG>
    -5.047

> <r_qp_QPPCaco>
   156.580

> <r_qp_QPlogBB>
    -1.640

> <r_qp_QPPMDCK>
    66.674

> <r_qp_QPlogKp>
    -4.142

> <r_qp_IP(eV)>
     9.441

> <r_qp_EA(eV)>
     1.526

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.332

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.487

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   120.737

> <i_qp_#NandO>
6

> <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>
28

> <r_qp_Jm>
0.00021

$$$$
ZTF_UY_158_1
                    3D
 Structure written by MMmdl.
 62 64  0  0  1  0            999 V2000
    1.0680   -0.0740    0.9370 C   0  0  0  0  0  0
   -0.2200    0.4580    0.8660 C   0  0  0  0  0  0
   -0.3740    1.4540    0.4590 H   0  0  0  0  0  0
   -1.3180   -0.2830    1.3160 C   0  0  0  0  0  0
   -2.5210    0.3560    1.1930 O   0  0  0  0  0  0
   -3.6880   -0.3490    1.6190 C   0  0  0  0  0  0
   -4.8550    0.5740    1.4300 C   0  0  0  0  0  0
   -4.7670    1.4960    2.0040 H   0  0  0  0  0  0
   -5.9580    0.3970    0.6730 C   0  0  0  0  0  0
   -7.0260    1.4750    0.6260 C   0  0  0  0  0  0
   -6.6630    2.3920    1.1090 H   0  0  0  0  0  0
   -8.3350    1.0420    1.3030 C   0  0  0  0  0  0
   -9.3530    2.1930    1.3700 C   0  0  2  0  0  0
  -10.7270    1.7930    1.9760 C   0  0  0  0  0  0
  -11.6610    3.0070    2.0660 C   0  0  0  0  0  0
  -12.6360    2.7180    2.4770 H   0  0  0  0  0  0
  -11.8680    3.4300    1.0770 H   0  0  0  0  0  0
  -11.2380    3.7920    2.7010 H   0  0  0  0  0  0
  -10.6080    1.1380    3.3520 C   0  0  0  0  0  0
  -10.1020    0.1680    3.2940 H   0  0  0  0  0  0
  -11.5990    0.9280    3.7710 H   0  0  0  0  0  0
  -10.0660    1.7790    4.0560 H   0  0  0  0  0  0
  -11.3530    0.8530    1.0920 O   0  0  0  0  0  0
  -11.0970    1.1410    0.1920 H   0  0  0  0  0  0
   -9.5860    2.6330    0.0220 O   0  0  0  0  0  0
   -9.8300    3.5750    0.0580 H   0  0  0  0  0  0
   -8.9160    3.0260    1.9350 H   0  0  0  0  0  0
   -8.1110    0.6820    2.3130 H   0  0  0  0  0  0
   -8.7650    0.2050    0.7400 H   0  0  0  0  0  0
   -7.2080    1.7420   -0.4230 H   0  0  0  0  0  0
   -6.2210   -0.8020   -0.1980 C   0  0  0  0  0  0
   -5.3500   -1.4480   -0.3240 H   0  0  0  0  0  0
   -6.5200   -0.4810   -1.2020 H   0  0  0  0  0  0
   -7.0280   -1.4090    0.2240 H   0  0  0  0  0  0
   -3.6130   -0.5850    2.6870 H   0  0  0  0  0  0
   -3.7930   -1.2770    1.0520 H   0  0  0  0  0  0
   -1.1140   -1.5640    1.8360 C   0  0  0  0  0  0
   -1.9360   -2.1740    2.1970 H   0  0  0  0  0  0
    0.1780   -2.0970    1.9070 C   0  0  0  0  0  0
    0.3270   -3.0940    2.3160 H   0  0  0  0  0  0
    1.2660   -1.3470    1.4560 C   0  0  0  0  0  0
    2.6300   -1.8860    1.5250 C   0  0  0  0  0  0
    2.8340   -3.0080    1.9770 O   0  0  0  0  0  0
    3.7240   -1.0090    1.0310 C   0  0  0  0  0  0
    5.1360   -1.4280    1.0310 C   0  0  0  0  0  0
    3.3680    0.1900    0.5500 C   0  0  0  0  0  0
    4.0660    0.9120    0.1420 H   0  0  0  0  0  0
    2.0970    0.7060    0.4780 O   0  0  0  0  0  0
    5.5130   -2.6590    0.4760 C   0  0  0  0  0  0
    4.7640   -3.3200    0.0430 H   0  0  0  0  0  0
    6.8530   -3.0650    0.4680 C   0  0  0  0  0  0
    7.0890   -4.0280    0.0260 H   0  0  0  0  0  0
    7.8380   -2.2460    1.0190 C   0  0  0  0  0  0
    9.1770   -2.5210    1.0750 O   0  0  0  0  0  0
    9.6040   -3.7580    0.5180 C   0  0  0  0  0  0
   10.6890   -3.8220    0.6410 H   0  0  0  0  0  0
    9.3880   -3.8040   -0.5540 H   0  0  0  0  0  0
    9.1580   -4.6050    1.0490 H   0  0  0  0  0  0
    7.4680   -1.0210    1.5800 C   0  0  0  0  0  0
    8.2290   -0.3790    2.0170 H   0  0  0  0  0  0
    6.1310   -0.6140    1.5890 C   0  0  0  0  0  0
    5.8790    0.3400    2.0460 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 41  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 37  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 30  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 23  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 45 49  2  0  0  0
 45 61  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
 53 59  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 59 60  1  0  0  0
 59 61  2  0  0  0
 61 62  1  0  0  0
M  END
> <s_m_entry_id>
371

> <s_m_entry_name>
CamMedNP_druglike.371

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   438.519

> <r_qp_dipole>
     3.934

> <r_qp_SASA>
   801.319

> <r_qp_FOSA>
   397.745

> <r_qp_FISA>
   103.004

> <r_qp_PISA>
   300.570

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1432.314

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.450

> <r_qp_dip^2/V>
   0.0108040

> <r_qp_ACxDN^.5/SA>
   0.0113830

> <r_qp_glob>
   0.7668640

> <r_qp_QPpolrz>
    46.975

> <r_qp_QPlogPC16>
    15.038

> <r_qp_QPlogPoct>
    21.715

> <r_qp_QPlogPw>
    11.249

> <r_qp_QPlogPo/w>
     5.043

> <r_qp_QPlogS>
    -6.569

> <r_qp_CIQPlogS>
    -6.451

> <r_qp_QPlogHERG>
    -6.738

> <r_qp_QPPCaco>
  1045.003

> <r_qp_QPlogBB>
    -1.267

> <r_qp_QPPMDCK>
   518.817

> <r_qp_QPlogKp>
    -1.303

> <r_qp_IP(eV)>
     8.823

> <r_qp_EA(eV)>
     0.503

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.708

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.715

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.005891

$$$$
BNG_UY_072
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    1.2880    0.5960   -0.6900 C   0  0  0  0  0  0
    0.1490    1.2580   -1.1650 C   0  0  0  0  0  0
    0.2330    2.4320   -1.8700 O   0  0  0  0  0  0
    1.1980    2.6500   -1.9440 H   0  0  0  0  0  0
   -1.1230    0.7380   -0.9400 C   0  0  0  0  0  0
   -1.9900    1.2690   -1.3260 H   0  0  0  0  0  0
   -1.2760   -0.4540   -0.2230 C   0  0  0  0  0  0
   -2.6390   -1.0400   -0.0040 C   0  0  0  0  0  0
   -2.6780   -1.5980    0.9370 H   0  0  0  0  0  0
   -2.8930   -1.7140   -0.8270 H   0  0  0  0  0  0
   -3.3980   -0.2520    0.0560 H   0  0  0  0  0  0
   -0.1330   -1.1240    0.2380 C   0  0  0  0  0  0
   -0.2410   -2.0630    0.7790 H   0  0  0  0  0  0
    1.1440   -0.5940    0.0080 C   0  0  0  0  0  0
    2.3290   -1.3040    0.5010 C   0  0  0  0  0  0
    2.2060   -2.3660    1.1010 O   0  0  0  0  0  0
    3.6680   -0.7280    0.2710 C   0  0  0  0  0  0
    3.8250    0.4720   -0.4190 C   0  0  0  0  0  0
    2.6270    1.1610   -0.9390 C   0  0  0  0  0  0
    2.6600    2.2040   -1.5880 O   0  0  0  0  0  0
    4.7820   -1.4240    0.7660 C   0  0  0  0  0  0
    4.6120   -2.3580    1.2940 H   0  0  0  0  0  0
    6.0730   -0.9200    0.5910 C   0  0  0  0  0  0
    7.2090   -1.5360    1.0500 O   0  0  0  0  0  0
    7.0650   -2.7810    1.7240 C   0  0  0  0  0  0
    8.0650   -3.1260    2.0020 H   0  0  0  0  0  0
    6.6240   -3.5370    1.0660 H   0  0  0  0  0  0
    6.4850   -2.6660    2.6450 H   0  0  0  0  0  0
    6.2570    0.2990   -0.0910 C   0  0  0  0  0  0
    7.6460    0.8950   -0.2320 C   0  0  0  0  0  0
    8.0990    0.9860   -1.6760 C   0  0  0  0  0  0
    9.3780    0.2590   -2.0740 C   0  0  0  0  0  0
    9.9470    0.8260   -3.3720 C   0  0  0  0  0  0
   10.9010    0.3490   -3.6190 H   0  0  0  0  0  0
   10.1210    1.9040   -3.2820 H   0  0  0  0  0  0
    9.2620    0.6700   -4.2130 H   0  0  0  0  0  0
    9.1040   -1.2340   -2.2120 C   0  0  0  0  0  0
    8.7700   -1.6640   -1.2620 H   0  0  0  0  0  0
   10.0070   -1.7710   -2.5200 H   0  0  0  0  0  0
    8.3200   -1.4280   -2.9530 H   0  0  0  0  0  0
   10.1170    0.4280   -1.2820 H   0  0  0  0  0  0
    7.4190    1.6330   -2.4830 O   0  0  0  0  0  0
    8.3970    0.3440    0.3430 H   0  0  0  0  0  0
    7.6500    1.9080    0.1880 H   0  0  0  0  0  0
    5.1220    0.9720   -0.6060 C   0  0  0  0  0  0
    5.2950    2.1460   -1.2940 O   0  0  0  0  0  0
    6.0710    2.0550   -1.9020 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 29  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
 29 30  1  0  0  0
 29 45  2  0  0  0
 30 31  1  0  0  0
 30 43  1  0  0  0
 30 44  1  0  0  0
 31 32  1  0  0  0
 31 42  2  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 41  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
372

> <s_m_entry_name>
CamMedNP_druglike.372

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   368.385

> <r_qp_dipole>
     8.280

> <r_qp_SASA>
   630.987

> <r_qp_FOSA>
   359.646

> <r_qp_FISA>
   162.245

> <r_qp_PISA>
   109.095

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1130.957

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0606230

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8319720

> <r_qp_QPpolrz>
    36.296

> <r_qp_QPlogPC16>
    10.631

> <r_qp_QPlogPoct>
    15.990

> <r_qp_QPlogPw>
     7.916

> <r_qp_QPlogPo/w>
     2.635

> <r_qp_QPlogS>
    -3.925

> <r_qp_CIQPlogS>
    -4.836

> <r_qp_QPlogHERG>
    -4.771

> <r_qp_QPPCaco>
   286.635

> <r_qp_QPlogBB>
    -1.361

> <r_qp_QPPMDCK>
   128.170

> <r_qp_QPlogKp>
    -3.549

> <r_qp_IP(eV)>
     9.158

> <r_qp_EA(eV)>
     1.448

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.025

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.353

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   111.634

> <i_qp_#NandO>
6

> <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>
27

> <r_qp_Jm>
0.012357

$$$$
PTA_UDS_025
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    1.2720    0.7030    0.0950 C   0  0  0  0  0  0
    0.0600    1.4020    0.1590 C   0  0  0  0  0  0
    0.0150    2.7690    0.2670 O   0  0  0  0  0  0
    0.9550    3.0840    0.2810 H   0  0  0  0  0  0
   -1.1560    0.7250    0.1100 C   0  0  0  0  0  0
   -2.0830    1.2920    0.1550 H   0  0  0  0  0  0
   -1.1760   -0.6700    0.0060 C   0  0  0  0  0  0
   -2.4810   -1.4060   -0.0810 C   0  0  0  0  0  0
   -3.2660   -0.8760    0.4670 H   0  0  0  0  0  0
   -2.3950   -2.4050    0.3600 H   0  0  0  0  0  0
   -2.7850   -1.5060   -1.1280 H   0  0  0  0  0  0
    0.0380   -1.3670   -0.0750 C   0  0  0  0  0  0
    0.0320   -2.4510   -0.1770 H   0  0  0  0  0  0
    1.2570   -0.6780   -0.0250 C   0  0  0  0  0  0
    2.5200   -1.4210   -0.1040 C   0  0  0  0  0  0
    2.5110   -2.6410   -0.2280 O   0  0  0  0  0  0
    3.7990   -0.6900   -0.0300 C   0  0  0  0  0  0
    3.8260    0.6980    0.1000 C   0  0  0  0  0  0
    2.5500    1.4380    0.1480 C   0  0  0  0  0  0
    2.4660    2.6610    0.2280 O   0  0  0  0  0  0
    4.9900   -1.4290   -0.1010 C   0  0  0  0  0  0
    4.9210   -2.5070   -0.2150 H   0  0  0  0  0  0
    6.2310   -0.7920   -0.0220 C   0  0  0  0  0  0
    7.4380   -1.4390   -0.0890 O   0  0  0  0  0  0
    7.4250   -2.8530   -0.2410 C   0  0  0  0  0  0
    8.4650   -3.1940   -0.2730 H   0  0  0  0  0  0
    6.9510   -3.1450   -1.1840 H   0  0  0  0  0  0
    6.9430   -3.3380    0.6140 H   0  0  0  0  0  0
    6.2820    0.6060    0.1350 C   0  0  0  0  0  0
    7.6170    1.3100    0.2930 C   0  0  0  0  0  0
    8.4430    0.6090    0.4380 H   0  0  0  0  0  0
    7.6010    1.9280    1.2000 H   0  0  0  0  0  0
    7.9230    2.2120   -0.8860 C   0  0  0  0  0  0
    7.1580    3.1510   -1.1410 O   0  0  0  0  0  0
    9.1720    1.9140   -1.7050 C   0  0  0  0  0  0
    9.2290    0.8260   -1.8370 H   0  0  0  0  0  0
   10.4060    2.4070   -0.9600 C   0  0  0  0  0  0
   10.4970    1.9250    0.0190 H   0  0  0  0  0  0
   10.3590    3.4880   -0.7880 H   0  0  0  0  0  0
   11.3170    2.1900   -1.5260 H   0  0  0  0  0  0
    9.0820    2.5480   -3.0900 C   0  0  0  0  0  0
    9.9510    2.2760   -3.6990 H   0  0  0  0  0  0
    9.0390    3.6410   -3.0300 H   0  0  0  0  0  0
    8.1820    2.2100   -3.6160 H   0  0  0  0  0  0
    5.0710    1.3380    0.1660 C   0  0  0  0  0  0
    5.1210    2.7060    0.2630 O   0  0  0  0  0  0
    5.8360    3.0480   -0.3290 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 29  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
 29 30  1  0  0  0
 29 45  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
373

> <s_m_entry_name>
CamMedNP_druglike.373

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   368.385

> <r_qp_dipole>
     8.233

> <r_qp_SASA>
   646.617

> <r_qp_FOSA>
   372.014

> <r_qp_FISA>
   160.440

> <r_qp_PISA>
   114.163

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1143.181

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0592980

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8177010

> <r_qp_QPpolrz>
    36.834

> <r_qp_QPlogPC16>
    10.765

> <r_qp_QPlogPoct>
    16.108

> <r_qp_QPlogPw>
     7.976

> <r_qp_QPlogPo/w>
     2.733

> <r_qp_QPlogS>
    -4.221

> <r_qp_CIQPlogS>
    -4.836

> <r_qp_QPlogHERG>
    -5.026

> <r_qp_QPPCaco>
   298.157

> <r_qp_QPlogBB>
    -1.398

> <r_qp_QPPMDCK>
   133.748

> <r_qp_QPlogKp>
    -3.498

> <r_qp_IP(eV)>
     9.164

> <r_qp_EA(eV)>
     1.456

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.010

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.234

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.901

> <i_qp_#NandO>
6

> <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>
27

> <r_qp_Jm>
0.007028

$$$$
ZTF_UY_116_1
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    1.0440   -0.0640    2.0120 C   0  0  0  0  0  0
    0.4610    0.1670    3.2550 C   0  0  0  0  0  0
    1.0720    0.1490    4.1540 H   0  0  0  0  0  0
   -0.9120    0.4030    3.3530 C   0  0  0  0  0  0
   -1.7240    0.4390    2.2100 C   0  0  0  0  0  0
   -3.2140    0.6880    2.2490 C   0  0  0  0  0  0
   -3.9980   -0.5710    2.5010 C   0  0  0  0  0  0
   -3.9310   -0.9460    3.5220 H   0  0  0  0  0  0
   -4.7730   -1.2530    1.6340 C   0  0  0  0  0  0
   -4.9780   -0.9020    0.1860 C   0  0  0  0  0  0
   -4.3720   -0.0580   -0.1500 H   0  0  0  0  0  0
   -6.0280   -0.6500    0.0060 H   0  0  0  0  0  0
   -4.7150   -1.7550   -0.4480 H   0  0  0  0  0  0
   -5.5150   -2.4880    2.0780 C   0  0  0  0  0  0
   -6.5920   -2.3540    1.9330 H   0  0  0  0  0  0
   -5.3490   -2.7160    3.1360 H   0  0  0  0  0  0
   -5.1900   -3.3560    1.4960 H   0  0  0  0  0  0
   -3.5260    1.1890    1.3260 H   0  0  0  0  0  0
   -3.4510    1.4180    3.0330 H   0  0  0  0  0  0
   -1.1180    0.2120    0.9600 C   0  0  0  0  0  0
   -1.7220    0.2330    0.0540 H   0  0  0  0  0  0
    0.2560   -0.0280    0.8650 C   0  0  0  0  0  0
    0.8920   -0.2060   -0.4530 C   0  0  0  0  0  0
    0.2040   -0.1800   -1.4680 O   0  0  0  0  0  0
    2.4040   -0.3410   -0.4500 C   0  0  2  0  0  0
    2.7590    0.6990   -0.4410 H   0  0  0  0  0  0
    2.9770   -1.0840   -1.6510 C   0  0  0  0  0  0
    2.8210   -1.0290    0.8480 C   0  0  0  0  0  0
    2.4350   -2.0550    0.9210 H   0  0  0  0  0  0
    3.9140   -1.1000    0.9070 H   0  0  0  0  0  0
    2.3940   -0.2900    1.9980 O   0  0  0  0  0  0
   -1.3880    0.5880    4.6210 O   0  0  0  0  0  0
   -2.3530    0.6630    4.6070 H   0  0  0  0  0  0
    2.3710   -2.2750   -2.1080 C   0  0  0  0  0  0
    1.4780   -2.6300   -1.6000 H   0  0  0  0  0  0
    2.8940   -2.9870   -3.1910 C   0  0  0  0  0  0
    2.3660   -4.1430   -3.7020 O   0  0  0  0  0  0
    1.1100   -4.5710   -3.1940 C   0  0  0  0  0  0
    0.8040   -5.4560   -3.7610 H   0  0  0  0  0  0
    0.3410   -3.8040   -3.3360 H   0  0  0  0  0  0
    1.1900   -4.8620   -2.1420 H   0  0  0  0  0  0
    4.0530   -2.5070   -3.8090 C   0  0  0  0  0  0
    4.5800   -3.2020   -4.8680 O   0  0  0  0  0  0
    5.3680   -2.7440   -5.1980 H   0  0  0  0  0  0
    4.6810   -1.3400   -3.3660 C   0  0  0  0  0  0
    5.5830   -1.0070   -3.8660 H   0  0  0  0  0  0
    4.1510   -0.6260   -2.2860 C   0  0  0  0  0  0
    4.7090    0.5130   -1.7630 O   0  0  0  0  0  0
    5.8500    1.0540   -2.4160 C   0  0  0  0  0  0
    6.1290    1.9740   -1.8930 H   0  0  0  0  0  0
    5.6240    1.3180   -3.4550 H   0  0  0  0  0  0
    6.7000    0.3670   -2.3560 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 14  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
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 27 34  2  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
M  END
> <s_m_entry_id>
374

> <s_m_entry_name>
CamMedNP_druglike.374

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   384.428

> <r_qp_dipole>
     0.718

> <r_qp_SASA>
   675.761

> <r_qp_FOSA>
   419.855

> <r_qp_FISA>
   127.651

> <r_qp_PISA>
   128.256

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1210.408

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0004260

> <r_qp_ACxDN^.5/SA>
   0.0120330

> <r_qp_glob>
   0.8128170

> <r_qp_QPpolrz>
    39.659

> <r_qp_QPlogPC16>
    11.730

> <r_qp_QPlogPoct>
    18.789

> <r_qp_QPlogPw>
    10.356

> <r_qp_QPlogPo/w>
     3.592

> <r_qp_QPlogS>
    -5.435

> <r_qp_CIQPlogS>
    -5.506

> <r_qp_QPlogHERG>
    -5.172

> <r_qp_QPPCaco>
   610.085

> <r_qp_QPlogBB>
    -1.086

> <r_qp_QPPMDCK>
   289.989

> <r_qp_QPlogKp>
    -2.844

> <r_qp_IP(eV)>
     8.540

> <r_qp_EA(eV)>
     0.332

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.491

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.469

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.002021

$$$$
ZTF_UY_146
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    1.0520    3.1080    1.3870 C   0  0  0  0  0  0
    0.5740    4.4130    1.2430 C   0  0  0  0  0  0
    0.9620    5.0120    0.4250 H   0  0  0  0  0  0
   -0.3890    4.9090    2.1280 C   0  0  0  0  0  0
   -0.9470    6.1590    2.0880 O   0  0  0  0  0  0
   -0.4860    7.0380    1.0690 C   0  0  0  0  0  0
   -1.0170    7.9880    1.1830 H   0  0  0  0  0  0
   -0.7190    6.6440    0.0740 H   0  0  0  0  0  0
    0.5840    7.2400    1.1760 H   0  0  0  0  0  0
   -0.8580    4.0940    3.1640 C   0  0  0  0  0  0
   -1.6060    4.4700    3.8570 H   0  0  0  0  0  0
   -0.3610    2.8050    3.3190 C   0  0  0  0  0  0
   -0.8360    2.0530    4.3610 O   0  0  0  0  0  0
   -0.3460    1.1940    4.3460 H   0  0  0  0  0  0
    0.5980    2.3130    2.4330 C   0  0  0  0  0  0
    1.1580    0.9660    2.6140 C   0  0  0  0  0  0
    0.7680    0.3100    3.5790 O   0  0  0  0  0  0
    2.2180    0.5270    1.6230 C   0  0  1  0  0  0
    3.1590    0.8690    2.0750 H   0  0  0  0  0  0
    2.2640   -0.9740    1.3750 C   0  0  0  0  0  0
    1.9860    1.2670    0.3060 C   0  0  0  0  0  0
    2.7870    1.0340   -0.4060 H   0  0  0  0  0  0
    1.0430    0.9720   -0.1770 H   0  0  0  0  0  0
    1.9900    2.6890    0.4820 O   0  0  0  0  0  0
    3.4900   -1.6330    1.1720 C   0  0  0  0  0  0
    4.6120   -0.8490    1.2450 O   0  0  0  0  0  0
    5.8750   -1.4950    1.1420 C   0  0  0  0  0  0
    6.6510   -0.7360    1.2770 H   0  0  0  0  0  0
    6.0110   -1.9350    0.1480 H   0  0  0  0  0  0
    6.0030   -2.2450    1.9290 H   0  0  0  0  0  0
    3.4990   -3.0020    0.8870 C   0  0  0  0  0  0
    4.4230   -3.5430    0.7120 H   0  0  0  0  0  0
    2.3040   -3.7200    0.7960 C   0  0  0  0  0  0
    2.4370   -5.0450    0.4810 O   0  0  0  0  0  0
    1.5680   -5.4230    0.2790 H   0  0  0  0  0  0
    1.0710   -3.0990    1.0070 C   0  0  0  0  0  0
   -0.2610   -3.8090    0.9390 C   0  0  0  0  0  0
   -0.9030   -3.6760   -0.4150 C   0  0  0  0  0  0
   -0.3960   -4.2310   -1.2040 H   0  0  0  0  0  0
   -2.0070   -2.9770   -0.7460 C   0  0  0  0  0  0
   -2.8300   -2.1440    0.1970 C   0  0  0  0  0  0
   -2.4230   -2.0930    1.2080 H   0  0  0  0  0  0
   -3.8450   -2.5500    0.2680 H   0  0  0  0  0  0
   -2.8970   -1.1150   -0.1730 H   0  0  0  0  0  0
   -2.5120   -2.9760   -2.1660 C   0  0  0  0  0  0
   -3.5340   -3.3680   -2.2050 H   0  0  0  0  0  0
   -1.8960   -3.5920   -2.8300 H   0  0  0  0  0  0
   -2.5140   -1.9570   -2.5680 H   0  0  0  0  0  0
   -0.9040   -3.4340    1.7430 H   0  0  0  0  0  0
   -0.1460   -4.8730    1.1740 H   0  0  0  0  0  0
    1.0710   -1.7180    1.2760 C   0  0  0  0  0  0
    0.1120   -1.2190    1.4140 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 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
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 20 25  2  0  0  0
 20 51  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 31  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
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 51  2  0  0  0
 37 38  1  0  0  0
 37 49  1  0  0  0
 37 50  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
375

> <s_m_entry_name>
CamMedNP_druglike.375

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   384.428

> <r_qp_dipole>
     5.411

> <r_qp_SASA>
   660.823

> <r_qp_FOSA>
   415.931

> <r_qp_FISA>
   110.106

> <r_qp_PISA>
   134.786

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1198.980

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0244210

> <r_qp_ACxDN^.5/SA>
   0.0071880

> <r_qp_glob>
   0.8259510

> <r_qp_QPpolrz>
    39.264

> <r_qp_QPlogPC16>
    11.309

> <r_qp_QPlogPoct>
    16.958

> <r_qp_QPlogPw>
     7.795

> <r_qp_QPlogPo/w>
     4.219

> <r_qp_QPlogS>
    -5.593

> <r_qp_CIQPlogS>
    -5.960

> <r_qp_QPlogHERG>
    -4.991

> <r_qp_QPPCaco>
   894.881

> <r_qp_QPlogBB>
    -0.874

> <r_qp_QPPMDCK>
   438.747

> <r_qp_QPlogKp>
    -2.498

> <r_qp_IP(eV)>
     9.032

> <r_qp_EA(eV)>
     0.483

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.700

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.060

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.00312

$$$$
OTH_AS_002_1
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
    1.3530    1.1340   -0.4140 C   0  0  0  0  0  0
    0.1440    1.8340   -0.5870 C   0  0  0  0  0  0
    0.0820    3.2010   -0.4400 O   0  0  0  0  0  0
    0.9990    3.5060   -0.2210 H   0  0  0  0  0  0
   -1.0140    1.1120   -0.9160 C   0  0  0  0  0  0
   -2.3770    1.4220   -1.1660 C   0  0  0  0  0  0
   -2.8380    2.4000   -1.1460 H   0  0  0  0  0  0
   -3.0040    0.2280   -1.4400 C   0  0  0  0  0  0
   -4.0200   -0.0440   -1.6860 H   0  0  0  0  0  0
   -0.9090   -0.2670   -1.0600 C   0  0  0  0  0  0
   -2.1200   -0.8020   -1.3780 O   0  0  0  0  0  0
    0.2750   -0.9850   -0.8990 C   0  0  0  0  0  0
    0.3020   -2.0610   -1.0250 H   0  0  0  0  0  0
    1.4170   -0.2450   -0.5690 C   0  0  0  0  0  0
    2.5740   -0.9640   -0.4190 O   0  0  0  0  0  0
    3.7270   -0.2970   -0.0760 C   0  0  0  0  0  0
    3.8220    1.0880    0.1290 C   0  0  0  0  0  0
    2.5820    1.8570   -0.0670 C   0  0  0  0  0  0
    2.4970    3.0780    0.0300 O   0  0  0  0  0  0
    4.8450   -1.1210    0.0670 C   0  0  0  0  0  0
    4.7400   -2.1910   -0.0870 H   0  0  0  0  0  0
    6.0700   -0.5620    0.4060 C   0  0  0  0  0  0
    7.1600   -1.3710    0.5760 O   0  0  0  0  0  0
    6.8900   -2.2980    0.4720 H   0  0  0  0  0  0
    6.1860    0.8210    0.5920 C   0  0  0  0  0  0
    7.3900    1.3830    0.9510 O   0  0  0  0  0  0
    8.3480    1.2910   -0.1040 C   0  0  0  0  0  0
    9.0950    2.0740    0.0570 H   0  0  0  0  0  0
    7.8980    1.4540   -1.0900 H   0  0  0  0  0  0
    8.8700    0.3300   -0.0750 H   0  0  0  0  0  0
    5.0580    1.6700    0.4950 C   0  0  0  0  0  0
    5.2390    3.1550    0.7610 C   0  0  0  0  0  0
    5.4900    3.9440   -0.4980 C   0  0  0  0  0  0
    4.6780    3.8850   -1.2220 H   0  0  0  0  0  0
    6.5530    4.7110   -0.8130 C   0  0  0  0  0  0
    7.7550    4.9420    0.0590 C   0  0  0  0  0  0
    7.7260    4.3970    1.0040 H   0  0  0  0  0  0
    7.8440    6.0070    0.3000 H   0  0  0  0  0  0
    8.6650    4.6330   -0.4670 H   0  0  0  0  0  0
    6.6040    5.4360   -2.1330 C   0  0  0  0  0  0
    6.6770    6.5160   -1.9700 H   0  0  0  0  0  0
    5.7150    5.2520   -2.7460 H   0  0  0  0  0  0
    7.4760    5.1100   -2.7100 H   0  0  0  0  0  0
    6.0340    3.2980    1.4990 H   0  0  0  0  0  0
    4.3630    3.5580    1.2790 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  5  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5 10  2  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 11  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  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 31  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 31  2  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
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 44  1  0  0  0
 32 45  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
376

> <s_m_entry_name>
CamMedNP_druglike.376

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   366.370

> <r_qp_dipole>
     3.678

> <r_qp_SASA>
   569.919

> <r_qp_FOSA>
   227.638

> <r_qp_FISA>
    98.454

> <r_qp_PISA>
   243.827

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1048.503

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0129050

> <r_qp_ACxDN^.5/SA>
   0.0074570

> <r_qp_glob>
   0.8757860

> <r_qp_QPpolrz>
    34.925

> <r_qp_QPlogPC16>
    10.687

> <r_qp_QPlogPoct>
    15.291

> <r_qp_QPlogPw>
     7.967

> <r_qp_QPlogPo/w>
     3.701

> <r_qp_QPlogS>
    -4.322

> <r_qp_CIQPlogS>
    -5.980

> <r_qp_QPlogHERG>
    -4.705

> <r_qp_QPPCaco>
  1154.147

> <r_qp_QPlogBB>
    -0.594

> <r_qp_QPPMDCK>
   577.626

> <r_qp_QPlogKp>
    -1.995

> <r_qp_IP(eV)>
     8.615

> <r_qp_EA(eV)>
     0.951

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.451

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.630

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.176686

$$$$
AN_UY_109
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    1.3930    0.7690    0.3710 C   0  0  0  0  0  0
    0.1500    1.4170    0.3620 C   0  0  0  0  0  0
    0.0970    2.4770    0.1200 H   0  0  0  0  0  0
   -1.0160    0.7040    0.6630 C   0  0  0  0  0  0
   -0.9280   -0.6530    0.9700 C   0  0  0  0  0  0
   -2.0020   -1.4430    1.2790 O   0  0  0  0  0  0
    0.3200   -1.2860    0.9750 C   0  0  0  0  0  0
    0.3820   -2.6220    1.2810 O   0  0  0  0  0  0
   -0.5420   -2.8930    1.4510 H   0  0  0  0  0  0
    1.4870   -0.5830    0.6760 C   0  0  0  0  0  0
    2.6730   -1.2690    0.7000 O   0  0  0  0  0  0
    3.8310   -0.5890    0.4080 C   0  0  0  0  0  0
    3.8900    0.7660    0.0840 C   0  0  0  0  0  0
    2.6210    1.5110    0.0560 C   0  0  0  0  0  0
    2.5440    2.7040   -0.2140 O   0  0  0  0  0  0
    5.0000   -1.3540    0.4520 C   0  0  0  0  0  0
    4.9440   -2.4100    0.7060 H   0  0  0  0  0  0
    6.2410   -0.7780    0.1740 C   0  0  0  0  0  0
    7.3000   -1.6400    0.2540 O   0  0  0  0  0  0
    8.5920   -1.1100   -0.0190 C   0  0  0  0  0  0
    9.3160   -1.9230    0.0880 H   0  0  0  0  0  0
    8.8580   -0.3290    0.7010 H   0  0  0  0  0  0
    8.6560   -0.7390   -1.0480 H   0  0  0  0  0  0
    6.3060    0.5770   -0.1500 C   0  0  0  0  0  0
    7.2580    1.0490   -0.3710 H   0  0  0  0  0  0
    5.1340    1.3450   -0.1950 C   0  0  0  0  0  0
    5.2310    2.6700   -0.5170 O   0  0  0  0  0  0
    6.1560    2.9140   -0.6800 H   0  0  0  0  0  0
   -2.3130    1.3590    0.6590 C   0  0  0  0  0  0
   -2.3910    2.4140    0.4220 H   0  0  0  0  0  0
   -3.3880    0.6220    0.9530 C   0  0  0  0  0  0
   -4.3670    1.0950    0.9540 H   0  0  0  0  0  0
   -3.3200   -0.8510    1.2880 C   0  0  0  0  0  0
   -4.1520   -1.6400    0.2690 C   0  0  0  0  0  0
   -3.7400   -1.5290   -0.7410 H   0  0  0  0  0  0
   -5.1980   -1.3130    0.2510 H   0  0  0  0  0  0
   -4.1300   -2.7130    0.4940 H   0  0  0  0  0  0
   -3.8820   -1.0750    2.6970 C   0  0  0  0  0  0
   -3.8550   -2.1380    2.9640 H   0  0  0  0  0  0
   -4.9150   -0.7230    2.7890 H   0  0  0  0  0  0
   -3.2730   -0.5540    3.4470 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  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 24  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
 24 26  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
M  END
> <s_m_entry_id>
377

> <s_m_entry_name>
CamMedNP_druglike.377

> <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>
   340.332

> <r_qp_dipole>
     0.319

> <r_qp_SASA>
   575.986

> <r_qp_FOSA>
   244.111

> <r_qp_FISA>
   130.570

> <r_qp_PISA>
   201.305

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1012.022

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0001000

> <r_qp_ACxDN^.5/SA>
   0.0078130

> <r_qp_glob>
   0.8463430

> <r_qp_QPpolrz>
    34.343

> <r_qp_QPlogPC16>
    10.176

> <r_qp_QPlogPoct>
    15.095

> <r_qp_QPlogPw>
     8.598

> <r_qp_QPlogPo/w>
     3.085

> <r_qp_QPlogS>
    -4.667

> <r_qp_CIQPlogS>
    -5.346

> <r_qp_QPlogHERG>
    -4.978

> <r_qp_QPPCaco>
   572.408

> <r_qp_QPlogBB>
    -0.833

> <r_qp_QPPMDCK>
   270.681

> <r_qp_QPlogKp>
    -2.929

> <r_qp_IP(eV)>
     8.792

> <r_qp_EA(eV)>
     0.566

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.379

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.365

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.366

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.008635

$$$$
AN_UY_151_1
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
    1.3730    0.9770    0.5640 C   0  0  0  0  0  0
    0.3850    1.6770    1.2610 C   0  0  0  0  0  0
    0.3060    2.7580    1.1640 H   0  0  0  0  0  0
   -0.5080    0.9930    2.0910 C   0  0  0  0  0  0
   -1.4260    1.7890    2.7200 O   0  0  0  0  0  0
   -2.3500    1.1430    3.5870 C   0  0  0  0  0  0
   -3.0040    1.9120    4.0100 H   0  0  0  0  0  0
   -1.8350    0.6510    4.4180 H   0  0  0  0  0  0
   -2.9810    0.4370    3.0370 H   0  0  0  0  0  0
   -0.4040   -0.3940    2.2150 C   0  0  0  0  0  0
   -1.0760   -0.9660    2.8480 H   0  0  0  0  0  0
    0.5870   -1.0880    1.5140 C   0  0  0  0  0  0
    0.6640   -2.1680    1.6150 H   0  0  0  0  0  0
    1.4760   -0.4000    0.6880 C   0  0  0  0  0  0
    2.4180   -1.1500    0.0410 O   0  0  0  0  0  0
    3.3150   -0.5140   -0.7840 C   0  0  0  0  0  0
    3.3180    0.8620   -1.0270 C   0  0  0  0  0  0
    2.3200    1.6760   -0.3100 C   0  0  0  0  0  0
    2.2540    2.8950   -0.4100 O   0  0  0  0  0  0
    4.2700   -1.3290   -1.4010 C   0  0  0  0  0  0
    4.2410   -2.6760   -1.1610 O   0  0  0  0  0  0
    4.9560   -3.1080   -1.6550 H   0  0  0  0  0  0
    5.2420   -0.7860   -2.2380 C   0  0  0  0  0  0
    5.9810   -1.4310   -2.7060 H   0  0  0  0  0  0
    5.2700    0.5950   -2.4800 C   0  0  0  0  0  0
    6.3120    1.1660   -3.3490 C   0  0  0  0  0  0
    5.9730    1.8840   -4.0900 H   0  0  0  0  0  0
    7.6160    0.8610   -3.2480 C   0  0  0  0  0  0
    7.9360    0.1460   -2.4900 H   0  0  0  0  0  0
    8.7330    1.4260   -4.1000 C   0  0  0  0  0  0
    8.2480    2.4780   -4.9330 O   0  0  0  0  0  0
    7.9800    3.2080   -4.3490 H   0  0  0  0  0  0
    9.2890    0.3370   -5.0180 C   0  0  0  0  0  0
    8.5110   -0.0480   -5.6880 H   0  0  0  0  0  0
    9.7020   -0.5050   -4.4510 H   0  0  0  0  0  0
   10.0790    0.7390   -5.6630 H   0  0  0  0  0  0
    9.8440    1.9960   -3.2140 C   0  0  0  0  0  0
   10.6330    2.4490   -3.8250 H   0  0  0  0  0  0
   10.2970    1.2260   -2.5800 H   0  0  0  0  0  0
    9.4610    2.7920   -2.5640 H   0  0  0  0  0  0
    4.2680    1.4100   -1.9090 C   0  0  0  0  0  0
    4.3050    2.7600   -2.1690 O   0  0  0  0  0  0
    3.3970    3.1000   -3.2220 C   0  0  0  0  0  0
    3.3810    4.1900   -3.3080 H   0  0  0  0  0  0
    2.3770    2.7600   -3.0180 H   0  0  0  0  0  0
    3.7380    2.6900   -4.1780 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 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  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  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 25  1  0  0  0
 25 26  1  0  0  0
 25 41  2  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 37  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
378

> <s_m_entry_name>
CamMedNP_druglike.378

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   356.374

> <r_qp_dipole>
     4.333

> <r_qp_SASA>
   623.860

> <r_qp_FOSA>
   331.250

> <r_qp_FISA>
   117.181

> <r_qp_PISA>
   175.429

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.492

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0169960

> <r_qp_ACxDN^.5/SA>
   0.0124680

> <r_qp_glob>
   0.8282970

> <r_qp_QPpolrz>
    35.870

> <r_qp_QPlogPC16>
    10.981

> <r_qp_QPlogPoct>
    17.608

> <r_qp_QPlogPw>
    10.234

> <r_qp_QPlogPo/w>
     3.170

> <r_qp_QPlogS>
    -4.626

> <r_qp_CIQPlogS>
    -5.053

> <r_qp_QPlogHERG>
    -5.147

> <r_qp_QPPCaco>
   766.779

> <r_qp_QPlogBB>
    -0.937

> <r_qp_QPPMDCK>
   371.272

> <r_qp_QPlogKp>
    -2.485

> <r_qp_IP(eV)>
     8.698

> <r_qp_EA(eV)>
     0.856

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.270

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.842

> <i_qp_#NandO>
6

> <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>
26

> <r_qp_Jm>
0.027604

$$$$
JDW_UD_029
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
    1.7510    0.5170    0.1950 C   0  0  0  0  0  0
    0.7020    0.8250    1.0660 C   0  0  0  0  0  0
    0.7990    1.6460    1.7730 H   0  0  0  0  0  0
   -0.4800    0.0780    1.0360 C   0  0  0  0  0  0
   -1.4290    0.4750    1.9360 O   0  0  0  0  0  0
   -2.6430   -0.2650    1.9590 C   0  0  0  0  0  0
   -3.2850    0.1710    2.7310 H   0  0  0  0  0  0
   -2.4640   -1.3110    2.2270 H   0  0  0  0  0  0
   -3.1720   -0.1850    1.0040 H   0  0  0  0  0  0
    7.6320    1.6850   -1.7310 C   0  0  0  0  0  0
    8.8040    1.1310   -1.3840 C   0  0  0  0  0  0
    9.6750    1.7670   -1.5500 H   0  0  0  0  0  0
    9.1230   -0.2240   -0.7850 C   0  0  0  0  0  0
    8.1490   -0.7120    0.2930 C   0  0  0  0  0  0
    8.5350   -1.6160    0.7790 H   0  0  0  0  0  0
    7.1820   -1.0070   -0.1230 H   0  0  0  0  0  0
    7.9880    0.0450    1.0680 H   0  0  0  0  0  0
   10.5370   -0.1980   -0.1820 C   0  0  0  0  0  0
   11.2870    0.0760   -0.9340 H   0  0  0  0  0  0
   10.8260   -1.1920    0.1800 H   0  0  0  0  0  0
   10.6100    0.5090    0.6520 H   0  0  0  0  0  0
    9.1320   -1.1820   -1.8450 O   0  0  0  0  0  0
    9.7210   -0.8420   -2.5400 H   0  0  0  0  0  0
   -0.6010   -0.9750    0.1260 C   0  0  0  0  0  0
   -1.5000   -1.5810    0.0670 H   0  0  0  0  0  0
    0.4520   -1.2770   -0.7420 C   0  0  0  0  0  0
    0.3540   -2.0990   -1.4470 H   0  0  0  0  0  0
    1.6290   -0.5290   -0.7060 C   0  0  0  0  0  0
    2.6120   -0.8900   -1.5850 O   0  0  0  0  0  0
    3.7970   -0.1940   -1.5720 C   0  0  0  0  0  0
    4.0570    0.8940   -0.7320 C   0  0  0  0  0  0
    2.9990    1.2870    0.2140 C   0  0  0  0  0  0
    4.7810   -0.6360   -2.4620 C   0  0  0  0  0  0
    4.5080   -1.7040   -3.2730 O   0  0  0  0  0  0
    5.3090   -1.9430   -3.7670 H   0  0  0  0  0  0
    6.0270   -0.0170   -2.5170 C   0  0  0  0  0  0
    6.3060    1.0660   -1.6730 C   0  0  0  0  0  0
    6.7940   -0.3780   -3.1980 H   0  0  0  0  0  0
    5.3020    1.5450   -0.8070 C   0  0  0  0  0  0
    5.6070    2.5980    0.0210 O   0  0  0  0  0  0
    5.1750    3.8360   -0.5480 C   0  0  0  0  0  0
    5.2720    4.6090    0.2210 H   0  0  0  0  0  0
    4.1280    3.8070   -0.8690 H   0  0  0  0  0  0
    5.8120    4.1170   -1.3920 H   0  0  0  0  0  0
    3.1170    2.2160    1.0030 O   0  0  0  0  0  0
    7.6340    2.7010   -2.1190 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 24  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  2  0  0  0
 10 37  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 22  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
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 31 39  1  0  0  0
 32 45  2  0  0  0
 33 34  1  0  0  0
 33 36  2  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
379

> <s_m_entry_name>
CamMedNP_druglike.379

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   356.374

> <r_qp_dipole>
     4.066

> <r_qp_SASA>
   602.973

> <r_qp_FOSA>
   323.704

> <r_qp_FISA>
   114.440

> <r_qp_PISA>
   164.829

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1084.708

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0152400

> <r_qp_ACxDN^.5/SA>
   0.0129000

> <r_qp_glob>
   0.8467250

> <r_qp_QPpolrz>
    34.978

> <r_qp_QPlogPC16>
    10.726

> <r_qp_QPlogPoct>
    17.302

> <r_qp_QPlogPw>
    10.093

> <r_qp_QPlogPo/w>
     3.067

> <r_qp_QPlogS>
    -4.273

> <r_qp_CIQPlogS>
    -5.053

> <r_qp_QPlogHERG>
    -4.798

> <r_qp_QPPCaco>
   814.079

> <r_qp_QPlogBB>
    -0.862

> <r_qp_QPPMDCK>
   396.088

> <r_qp_QPlogKp>
    -2.472

> <r_qp_IP(eV)>
     8.676

> <r_qp_EA(eV)>
     0.784

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.231

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.997

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.675

> <i_qp_#NandO>
6

> <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>
26

> <r_qp_Jm>
0.064089

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
    1.7540    1.1550    1.2220 C   0  0  0  0  0  0
    0.7190    2.0620    1.4460 C   0  0  0  0  0  0
    0.9420    3.0780    1.7640 H   0  0  0  0  0  0
   -0.6160    1.6750    1.2630 C   0  0  0  0  0  0
   -1.4980    2.6870    1.5260 O   0  0  0  0  0  0
   -2.8870    2.4300    1.3840 C   0  0  0  0  0  0
   -3.4200    3.3520    1.6390 H   0  0  0  0  0  0
   -3.2230    1.6600    2.0850 H   0  0  0  0  0  0
   -3.1430    2.1870    0.3480 H   0  0  0  0  0  0
   -0.8870    0.3630    0.8520 C   0  0  0  0  0  0
   -2.1690   -0.0720    0.6560 O   0  0  0  0  0  0
   -2.1570   -1.0010    0.3730 H   0  0  0  0  0  0
    0.1590   -0.5440    0.6300 C   0  0  0  0  0  0
   -0.0410   -1.5640    0.3110 H   0  0  0  0  0  0
    1.4830   -0.1450    0.8160 C   0  0  0  0  0  0
    2.4520   -1.0910    0.5780 O   0  0  0  0  0  0
    3.7670   -0.7290    0.7490 C   0  0  0  0  0  0
    4.1710    0.5360    1.1480 C   0  0  0  0  0  0
    3.1460    1.5460    1.4080 C   0  0  0  0  0  0
    3.4880    2.6700    1.7670 O   0  0  0  0  0  0
    4.7280   -1.7120    0.5000 C   0  0  0  0  0  0
    4.3830   -2.6930    0.1870 H   0  0  0  0  0  0
    6.0930   -1.4270    0.6490 C   0  0  0  0  0  0
    7.0970   -2.3340    0.4230 O   0  0  0  0  0  0
    6.7310   -3.6820    0.1620 C   0  0  0  0  0  0
    7.6520   -4.2680    0.0810 H   0  0  0  0  0  0
    6.1980   -3.7660   -0.7910 H   0  0  0  0  0  0
    6.1420   -4.1000    0.9850 H   0  0  0  0  0  0
    6.5080   -0.1340    1.0420 C   0  0  0  0  0  0
    7.9770    0.1930    1.2260 C   0  0  0  0  0  0
    8.4430   -0.0350    2.6400 C   0  0  0  0  0  0
    7.9940    0.6500    3.3590 H   0  0  0  0  0  0
    9.3310   -0.9410    3.0950 C   0  0  0  0  0  0
   10.0480   -1.9580    2.2510 C   0  0  0  0  0  0
    9.8050   -1.9000    1.1890 H   0  0  0  0  0  0
    9.7970   -2.9690    2.5880 H   0  0  0  0  0  0
   11.1310   -1.8240    2.3440 H   0  0  0  0  0  0
    9.6740   -1.0030    4.5610 C   0  0  0  0  0  0
   10.7450   -0.8300    4.7070 H   0  0  0  0  0  0
    9.4220   -1.9880    4.9670 H   0  0  0  0  0  0
    9.1340   -0.2540    5.1480 H   0  0  0  0  0  0
    8.1550    1.2460    0.9710 H   0  0  0  0  0  0
    8.5760   -0.3530    0.4900 H   0  0  0  0  0  0
    5.5270    0.8370    1.2980 C   0  0  0  0  0  0
    5.9190    2.0910    1.7030 O   0  0  0  0  0  0
    5.1000    2.6320    1.8310 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 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
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 29  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
 29 30  1  0  0  0
 29 44  2  0  0  0
 30 31  1  0  0  0
 30 42  1  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
380

> <s_m_entry_name>
CamMedNP_druglike.380

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   356.374

> <r_qp_dipole>
     7.270

> <r_qp_SASA>
   610.260

> <r_qp_FOSA>
   351.582

> <r_qp_FISA>
   101.891

> <r_qp_PISA>
   156.786

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1091.240

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0484390

> <r_qp_ACxDN^.5/SA>
   0.0073740

> <r_qp_glob>
   0.8399700

> <r_qp_QPpolrz>
    35.162

> <r_qp_QPlogPC16>
    10.403

> <r_qp_QPlogPoct>
    15.730

> <r_qp_QPlogPw>
     7.521

> <r_qp_QPlogPo/w>
     3.728

> <r_qp_QPlogS>
    -4.784

> <r_qp_CIQPlogS>
    -5.497

> <r_qp_QPlogHERG>
    -4.869

> <r_qp_QPPCaco>
  1070.696

> <r_qp_QPlogBB>
    -0.761

> <r_qp_QPPMDCK>
   532.618

> <r_qp_QPlogKp>
    -2.269

> <r_qp_IP(eV)>
     8.851

> <r_qp_EA(eV)>
     0.894

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.462

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.419

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.031536

$$$$
BNG_UY_081
                    3D
 Structure written by MMmdl.
 46 47  0  0  1  0            999 V2000
    1.4550    0.8280    0.3460 C   0  0  0  0  0  0
    0.4090    1.6720   -0.0140 C   0  0  0  0  0  0
    0.5240    2.7530    0.0210 H   0  0  0  0  0  0
   -0.8060    1.1300   -0.4320 C   0  0  0  0  0  0
   -1.6020    1.8050   -0.7300 H   0  0  0  0  0  0
   -0.9920   -0.2600   -0.4800 C   0  0  0  0  0  0
   -2.1820   -0.7680   -0.9280 O   0  0  0  0  0  0
   -3.3090   -0.4290   -0.1110 C   0  0  2  0  0  0
   -3.7300   -1.6060    0.5900 O   0  0  0  0  0  0
   -2.9610   -1.8570    1.1590 H   0  0  0  0  0  0
   -4.5080   -0.0220   -1.0140 C   0  0  0  0  0  0
   -4.1530    1.0620   -2.0290 C   0  0  0  0  0  0
   -5.0120    1.2860   -2.6730 H   0  0  0  0  0  0
   -3.3510    0.7350   -2.7000 H   0  0  0  0  0  0
   -3.8450    1.9890   -1.5360 H   0  0  0  0  0  0
   -5.7050    0.4230   -0.1670 C   0  0  0  0  0  0
   -6.0410   -0.3770    0.5030 H   0  0  0  0  0  0
   -6.5640    0.6650   -0.8040 H   0  0  0  0  0  0
   -5.4640    1.3040    0.4370 H   0  0  0  0  0  0
   -4.9270   -1.1840   -1.7520 O   0  0  0  0  0  0
   -4.8270   -1.9250   -1.1180 H   0  0  0  0  0  0
   -3.0970    0.3570    0.6250 H   0  0  0  0  0  0
    0.0600   -1.1390   -0.1660 C   0  0  0  0  0  0
   -0.0760   -2.6610   -0.2190 C   0  0  2  0  0  0
    0.9240   -3.0960   -0.0970 H   0  0  0  0  0  0
   -0.6370   -3.2570   -1.5440 C   0  0  0  0  0  0
   -0.5430   -4.7920   -1.5560 C   0  0  0  0  0  0
   -0.8920   -5.1940   -2.5140 H   0  0  0  0  0  0
   -1.1680   -5.2370   -0.7760 H   0  0  0  0  0  0
    0.4880   -5.1290   -1.4050 H   0  0  0  0  0  0
    0.1100   -2.7200   -2.7730 C   0  0  0  0  0  0
   -0.0280   -1.6410   -2.8920 H   0  0  0  0  0  0
   -0.2610   -3.1920   -3.6890 H   0  0  0  0  0  0
    1.1840   -2.9210   -2.7020 H   0  0  0  0  0  0
   -1.6990   -3.0110   -1.6500 H   0  0  0  0  0  0
    1.2690   -0.5550    0.2660 C   0  0  0  0  0  0
    2.3330   -1.4150    0.6340 O   0  0  0  0  0  0
    3.5670   -0.9330    1.0660 C   0  0  0  0  0  0
    4.4850   -1.6800    1.3770 O   0  0  0  0  0  0
    3.7190    0.5260    1.1320 C   0  0  0  0  0  0
    4.6800    0.8930    1.4710 H   0  0  0  0  0  0
    2.7330    1.3560    0.7960 C   0  0  0  0  0  0
    2.8670    2.4320    0.8520 H   0  0  0  0  0  0
   -0.8550   -3.1700    0.9900 C   0  0  0  0  0  0
   -0.6670   -4.2240    1.2600 H   0  0  0  0  0  0
   -1.6630   -2.5090    1.6420 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 36  1  0  0  0
  1 42  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 23  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 20  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  1  0  0  0
 16 19  1  0  0  0
 20 21  1  0  0  0
 23 24  1  0  0  0
 23 36  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 44  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 35  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
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
M  END
> <s_m_entry_id>
381

> <s_m_entry_name>
CamMedNP_druglike.381

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   334.368

> <r_qp_dipole>
     3.686

> <r_qp_SASA>
   591.179

> <r_qp_FOSA>
   293.464

> <r_qp_FISA>
   161.839

> <r_qp_PISA>
   135.876

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1066.789

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.700

> <r_qp_dip^2/V>
   0.0127350

> <r_qp_ACxDN^.5/SA>
   0.0184200

> <r_qp_glob>
   0.8540800

> <r_qp_QPpolrz>
    32.700

> <r_qp_QPlogPC16>
    10.704

> <r_qp_QPlogPoct>
    17.799

> <r_qp_QPlogPw>
    11.916

> <r_qp_QPlogPo/w>
     1.761

> <r_qp_QPlogS>
    -3.124

> <r_qp_CIQPlogS>
    -3.589

> <r_qp_QPlogHERG>
    -4.541

> <r_qp_QPPCaco>
   289.188

> <r_qp_QPlogBB>
    -1.398

> <r_qp_QPPMDCK>
   129.405

> <r_qp_QPlogKp>
    -3.255

> <r_qp_IP(eV)>
     9.644

> <r_qp_EA(eV)>
     1.173

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.255

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.309

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   106.834

> <i_qp_#NandO>
6

> <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>
24

> <r_qp_Jm>
0.13957

$$$$
PTA_UDS_151
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.3960    0.6590   -0.0700 C   0  0  0  0  0  0
    0.1690    1.3160   -0.1520 C   0  0  0  0  0  0
    0.1140    2.3120   -0.5860 H   0  0  0  0  0  0
   -0.9980    0.7040    0.3240 C   0  0  0  0  0  0
   -2.1320    1.4570    0.1860 O   0  0  0  0  0  0
   -3.3460    0.8840    0.6560 C   0  0  0  0  0  0
   -4.1480    1.6060    0.4740 H   0  0  0  0  0  0
   -3.3040    0.6970    1.7340 H   0  0  0  0  0  0
   -3.5900   -0.0300    0.1040 H   0  0  0  0  0  0
   -0.9270   -0.5760    0.8810 C   0  0  0  0  0  0
   -1.8030   -1.0900    1.2620 H   0  0  0  0  0  0
    0.3030   -1.2260    0.9590 C   0  0  0  0  0  0
    0.3260   -2.4790    1.5140 O   0  0  0  0  0  0
    1.2650   -2.7920    1.4930 H   0  0  0  0  0  0
    1.4610   -0.6090    0.4840 C   0  0  0  0  0  0
    2.7560   -1.2800    0.5650 C   0  0  0  0  0  0
    2.8030   -2.4060    1.0580 O   0  0  0  0  0  0
    3.9360   -0.5450    0.0480 C   0  0  0  0  0  0
    5.1640   -1.1670    0.1580 O   0  0  0  0  0  0
    5.8640   -0.5530   -0.1200 H   0  0  0  0  0  0
    3.7310    0.6770   -0.4790 C   0  0  0  0  0  0
    4.8180    1.4980   -1.0360 C   0  0  0  0  0  0
    2.5000    1.3120   -0.5510 O   0  0  0  0  0  0
    5.5100    1.1010   -2.1860 C   0  0  0  0  0  0
    5.2540    0.1750   -2.6980 H   0  0  0  0  0  0
    6.5340    1.9010   -2.7040 C   0  0  0  0  0  0
    7.0630    1.5830   -3.6000 H   0  0  0  0  0  0
    6.8790    3.1080   -2.0910 C   0  0  0  0  0  0
    7.8940    3.7930   -2.7030 O   0  0  0  0  0  0
    8.2750    5.0370   -2.1260 C   0  0  0  0  0  0
    9.0870    5.4510   -2.7320 H   0  0  0  0  0  0
    8.6550    4.8990   -1.1090 H   0  0  0  0  0  0
    7.4460    5.7510   -2.1460 H   0  0  0  0  0  0
    6.1880    3.5110   -0.9480 C   0  0  0  0  0  0
    6.4150    4.4420   -0.4390 H   0  0  0  0  0  0
    5.1620    2.7120   -0.4250 C   0  0  0  0  0  0
    4.6330    3.0480    0.4640 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 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 15  2  0  0  0
 13 14  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 21  2  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 24  2  0  0  0
 22 36  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 29 30  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  2  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
382

> <s_m_entry_name>
CamMedNP_druglike.382

> <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>
-1

> <r_qp_mol_MW>
   314.294

> <r_qp_dipole>
     6.130

> <r_qp_SASA>
   543.828

> <r_qp_FOSA>
   185.321

> <r_qp_FISA>
   127.089

> <r_qp_PISA>
   231.419

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   939.578

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0399930

> <r_qp_ACxDN^.5/SA>
   0.0082750

> <r_qp_glob>
   0.8530840

> <r_qp_QPpolrz>
    31.090

> <r_qp_QPlogPC16>
     9.683

> <r_qp_QPlogPoct>
    14.504

> <r_qp_QPlogPw>
     8.481

> <r_qp_QPlogPo/w>
     2.694

> <r_qp_QPlogS>
    -3.928

> <r_qp_CIQPlogS>
    -4.765

> <r_qp_QPlogHERG>
    -5.013

> <r_qp_QPPCaco>
   617.615

> <r_qp_QPlogBB>
    -0.842

> <r_qp_QPPMDCK>
   293.860

> <r_qp_QPlogKp>
    -2.662

> <r_qp_IP(eV)>
     9.025

> <r_qp_EA(eV)>
     0.732

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.146

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.666

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.914

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.078337

$$$$
OTH_UD_XX20_1
                    3D
 Structure written by MMmdl.
 37 40  0  0  1  0            999 V2000
    1.3550    0.6250    0.2020 C   0  0  0  0  0  0
    0.0590    1.1060    0.4980 C   0  0  0  0  0  0
   -0.1090    2.1520    0.7400 H   0  0  0  0  0  0
   -1.0290    0.2230    0.4810 C   0  0  0  0  0  0
   -2.0260    0.5930    0.7080 H   0  0  0  0  0  0
   -0.8450   -1.1230    0.1740 C   0  0  0  0  0  0
   -1.7020   -1.7940    0.1660 H   0  0  0  0  0  0
    0.4250   -1.6240   -0.1220 C   0  0  0  0  0  0
    0.5710   -2.6720   -0.3610 H   0  0  0  0  0  0
    1.4990   -0.7260   -0.0990 C   0  0  0  0  0  0
    2.8290   -0.9380   -0.3450 N   0  0  0  0  0  0
    3.2440   -1.8270   -0.5920 H   0  0  0  0  0  0
    3.5690    0.2220   -0.2170 C   0  0  0  0  0  0
    5.0020    0.1860   -0.4420 C   0  0  0  0  0  0
    2.6600    1.2240    0.1280 C   0  0  0  0  0  0
    2.9490    2.6260    0.3740 C   0  0  0  0  0  0
    2.0860    3.2600    0.6360 H   0  0  0  0  0  0
    4.0770    3.1100    0.3040 O   0  0  0  0  0  0
    5.5400   -0.9520   -0.7600 N   0  0  0  0  0  0
    6.9270   -0.9960   -0.9790 C   0  0  0  0  0  0
    7.7390    0.1330   -0.8690 C   0  0  0  0  0  0
    7.0970    1.4020   -0.5080 C   0  0  0  0  0  0
    7.7460    2.4350   -0.3930 O   0  0  0  0  0  0
    5.7370    1.3380   -0.3150 N   0  0  0  0  0  0
    5.2700    2.2160   -0.0630 H   0  0  0  0  0  0
    7.5200   -2.2140   -1.3220 C   0  0  0  0  0  0
    6.8990   -3.1020   -1.4120 H   0  0  0  0  0  0
    8.8980   -2.3090   -1.5510 C   0  0  0  0  0  0
    9.3360   -3.5640   -1.8770 O   0  0  0  0  0  0
   10.7290   -3.7190   -2.1210 C   0  0  0  0  0  0
   10.9100   -4.7700   -2.3660 H   0  0  0  0  0  0
   11.3150   -3.4790   -1.2270 H   0  0  0  0  0  0
   11.0490   -3.1170   -2.9780 H   0  0  0  0  0  0
    9.6940   -1.1670   -1.4350 C   0  0  0  0  0  0
   10.7660   -1.1950   -1.6040 H   0  0  0  0  0  0
    9.1150    0.0580   -1.0930 C   0  0  0  0  0  0
    9.7380    0.9450   -1.0040 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  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 19  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 29 30  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  2  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
383

> <s_m_entry_name>
CamMedNP_druglike.383

> <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>
   319.319

> <r_qp_dipole>
     6.466

> <r_qp_SASA>
   557.032

> <r_qp_FOSA>
   106.003

> <r_qp_FISA>
   144.249

> <r_qp_PISA>
   306.780

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   962.416

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0434490

> <r_qp_ACxDN^.5/SA>
   0.0094250

> <r_qp_glob>
   0.8463050

> <r_qp_QPpolrz>
    34.007

> <r_qp_QPlogPC16>
    10.534

> <r_qp_QPlogPoct>
    16.236

> <r_qp_QPlogPw>
    10.322

> <r_qp_QPlogPo/w>
     2.496

> <r_qp_QPlogS>
    -4.219

> <r_qp_CIQPlogS>
    -4.755

> <r_qp_QPlogHERG>
    -5.482

> <r_qp_QPPCaco>
   424.605

> <r_qp_QPlogBB>
    -0.900

> <r_qp_QPPMDCK>
   195.995

> <r_qp_QPlogKp>
    -2.905

> <r_qp_IP(eV)>
     8.829

> <r_qp_EA(eV)>
     1.390

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.147

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.597

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.528

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.022906

$$$$
LBS_UY_285
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.1580    0.7840   -0.6440 C   0  0  0  0  0  0
    2.6510    1.0280   -0.5400 C   0  0  0  0  0  0
    2.7870    2.0560   -0.9010 H   0  0  0  0  0  0
    3.1970    0.3960   -1.2520 H   0  0  0  0  0  0
    3.2890    0.8660    0.8720 C   0  0  2  0  0  0
    4.5300    1.7980    0.9110 C   0  0  0  0  0  0
    4.8780    2.1750    2.2350 O   0  0  0  0  0  0
    5.0180    1.3270    2.7290 H   0  0  0  0  0  0
    4.3360    2.7370    0.3840 H   0  0  0  0  0  0
    5.3990    1.3300    0.4360 H   0  0  0  0  0  0
    3.6660   -0.6260    1.2550 C   0  0  1  0  0  0
    3.8500   -0.7990    2.7820 C   0  0  0  0  0  0
    4.0870   -1.8350    3.0390 H   0  0  0  0  0  0
    2.9400   -0.5120    3.3200 H   0  0  0  0  0  0
    4.9270   -0.0010    3.2670 O   0  0  0  0  0  0
    5.1170   -0.3210    4.1710 H   0  0  0  0  0  0
    4.6330   -0.8360    0.7800 H   0  0  0  0  0  0
    2.6400   -1.6760    0.7550 C   0  0  0  0  0  0
    2.9970   -3.1270    1.0140 C   0  0  0  0  0  0
    2.5280   -1.6060   -0.3310 H   0  0  0  0  0  0
    1.6590   -1.4560    1.1950 H   0  0  0  0  0  0
    2.5910    1.2280    1.6360 H   0  0  0  0  0  0
    0.2570    1.3760    0.2560 C   0  0  0  0  0  0
    0.5900    2.0140    1.0670 H   0  0  0  0  0  0
   -1.0920    1.1440    0.0810 C   0  0  0  0  0  0
   -2.0890    1.6350    0.8670 O   0  0  0  0  0  0
   -1.5700    0.3740   -0.9520 C   0  0  0  0  0  0
   -2.9280    0.2810   -0.9460 O   0  0  0  0  0  0
   -0.7240   -0.2050   -1.8700 C   0  0  0  0  0  0
   -1.1110   -0.8000   -2.6900 H   0  0  0  0  0  0
    0.6500    0.0110   -1.7160 C   0  0  0  0  0  0
    1.3320   -0.4280   -2.4420 H   0  0  0  0  0  0
    2.1140   -3.9530    1.7330 C   0  0  0  0  0  0
    1.1780   -3.5740    2.1300 H   0  0  0  0  0  0
    2.4610   -5.2770    1.9170 C   0  0  0  0  0  0
    1.7220   -6.2090    2.5780 O   0  0  0  0  0  0
    3.6320   -5.7950    1.4200 C   0  0  0  0  0  0
    3.7790   -7.1160    1.7080 O   0  0  0  0  0  0
    4.5220   -5.0210    0.7070 C   0  0  0  0  0  0
    5.4400   -5.4430    0.3140 H   0  0  0  0  0  0
    4.1940   -3.6760    0.4990 C   0  0  0  0  0  0
    4.8770   -3.0550   -0.0770 H   0  0  0  0  0  0
   -3.2450    1.0580    0.2280 C   0  0  0  0  0  0
   -3.9240    1.8680   -0.0630 H   0  0  0  0  0  0
   -3.7600    0.4110    0.9480 H   0  0  0  0  0  0
    2.5590   -7.3760    2.4320 C   0  0  0  0  0  0
    1.9930   -8.1500    1.9010 H   0  0  0  0  0  0
    2.8160   -7.7500    3.4290 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 23  2  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 18  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
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 33  2  0  0  0
 19 41  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
 26 43  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 28 43  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
M  END
> <s_m_entry_id>
384

> <s_m_entry_name>
CamMedNP_druglike.384

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   358.390

> <r_qp_dipole>
     3.415

> <r_qp_SASA>
   550.836

> <r_qp_FOSA>
   251.927

> <r_qp_FISA>
    73.127

> <r_qp_PISA>
   225.783

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1027.217

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0113530

> <r_qp_ACxDN^.5/SA>
   0.0164310

> <r_qp_glob>
   0.8938210

> <r_qp_QPpolrz>
    31.333

> <r_qp_QPlogPC16>
    10.485

> <r_qp_QPlogPoct>
    16.386

> <r_qp_QPlogPw>
    10.326

> <r_qp_QPlogPo/w>
     2.767

> <r_qp_QPlogS>
    -2.679

> <r_qp_CIQPlogS>
    -4.872

> <r_qp_QPlogHERG>
    -4.327

> <r_qp_QPPCaco>
  2006.507

> <r_qp_QPlogBB>
    -0.589

> <r_qp_QPPMDCK>
  1050.153

> <r_qp_QPlogKp>
    -1.208

> <r_qp_IP(eV)>
     8.994

> <r_qp_EA(eV)>
     0.028

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.151

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.527

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
46.559178

$$$$
DPG_UY_008
                    3D
 Structure written by MMmdl.
 42 47  0  0  1  0            999 V2000
    1.4020    0.0640    0.9310 C   0  0  0  0  0  0
    2.2650    0.3130    1.5410 H   0  0  0  0  0  0
    0.2280    0.7770    1.0640 C   0  0  0  0  0  0
    0.0200    1.8110    1.9240 O   0  0  0  0  0  0
   -1.3520    2.1410    1.6260 C   0  0  0  0  0  0
   -1.9470    2.0260    2.5390 H   0  0  0  0  0  0
   -1.3990    3.1880    1.3050 H   0  0  0  0  0  0
   -0.8820    0.4960    0.3050 C   0  0  0  0  0  0
   -1.9290    1.3160    0.5920 O   0  0  0  0  0  0
   -0.8840   -0.5140   -0.6310 C   0  0  0  0  0  0
   -1.7650   -0.7260   -1.2250 H   0  0  0  0  0  0
    0.2910   -1.2570   -0.7880 C   0  0  0  0  0  0
    0.3120   -2.0590   -1.5240 H   0  0  0  0  0  0
    1.4410   -0.9830   -0.0080 C   0  0  0  0  0  0
    2.7240   -1.7720   -0.1960 C   0  0  1  0  0  0
    3.2560   -1.8010    0.7640 H   0  0  0  0  0  0
    2.4160   -3.1580   -0.4900 O   0  0  0  0  0  0
    3.5920   -1.2060   -1.3430 C   0  0  2  0  0  0
    2.9640   -0.7140   -2.0940 H   0  0  0  0  0  0
    3.3930   -3.5420   -1.3740 C   0  0  0  0  0  0
    4.1400   -2.4860   -1.9050 C   0  0  0  0  0  0
    3.5860   -4.8620   -1.7200 C   0  0  0  0  0  0
    2.9740   -5.6420   -1.2800 H   0  0  0  0  0  0
    4.5800   -5.1720   -2.6430 C   0  0  0  0  0  0
    4.7620   -6.2020   -2.9350 H   0  0  0  0  0  0
    5.3290   -4.1160   -3.1950 C   0  0  0  0  0  0
    5.1380   -2.7630   -2.8630 C   0  0  0  0  0  0
    6.0700   -2.0030   -3.6560 C   0  0  0  0  0  0
    6.3360   -0.5290   -3.7450 C   0  0  0  0  0  0
    6.4510   -0.2810   -4.8090 H   0  0  0  0  0  0
    7.3060   -0.3260   -3.2730 H   0  0  0  0  0  0
    5.2850    0.4110   -3.1750 C   0  0  0  0  0  0
    4.2800    0.1480   -3.5140 H   0  0  0  0  0  0
    5.4890    1.4290   -3.5260 H   0  0  0  0  0  0
    5.3530    0.4780   -1.7270 N   0  0  0  0  0  0
    6.0120    1.1260   -1.3080 H   0  0  0  0  0  0
    4.6420   -0.2520   -0.8180 C   0  0  0  0  0  0
    4.8570   -0.0800    0.3820 O   0  0  0  0  0  0
    6.3370   -4.1740   -4.1250 N   0  0  0  0  0  0
    6.6890   -5.0270   -4.5370 H   0  0  0  0  0  0
    6.7860   -2.9200   -4.4080 C   0  0  0  0  0  0
    7.5830   -2.7730   -5.1250 H   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  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  9  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  1  0  0  0
 15 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 37  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  2  0  0  0
 26 39  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 41  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
385

> <s_m_entry_name>
CamMedNP_druglike.385

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   348.357

> <r_qp_dipole>
     8.046

> <r_qp_SASA>
   516.314

> <r_qp_FOSA>
   174.205

> <r_qp_FISA>
    79.671

> <r_qp_PISA>
   262.438

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   953.739

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0678780

> <r_qp_ACxDN^.5/SA>
   0.0130100

> <r_qp_glob>
   0.9075510

> <r_qp_QPpolrz>
    34.521

> <r_qp_QPlogPC16>
    10.188

> <r_qp_QPlogPoct>
    17.793

> <r_qp_QPlogPw>
    12.919

> <r_qp_QPlogPo/w>
     2.312

> <r_qp_QPlogS>
    -3.107

> <r_qp_CIQPlogS>
    -4.623

> <r_qp_QPlogHERG>
    -2.905

> <r_qp_QPPCaco>
  1054.135

> <r_qp_QPlogBB>
    -0.081

> <r_qp_QPPMDCK>
   899.862

> <r_qp_QPlogKp>
    -2.063

> <r_qp_IP(eV)>
     8.245

> <r_qp_EA(eV)>
     0.290

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.011

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.585

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    27.322

> <r_qp_PSA>
    79.485

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
2.351937

$$$$
BNY_UY_001
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
    1.3620    0.5670    0.5940 C   0  0  0  0  0  0
    0.2030    1.3500    0.5850 C   0  0  0  0  0  0
    0.2670    2.3900    0.8930 H   0  0  0  0  0  0
   -1.0170    0.7970    0.1820 C   0  0  0  0  0  0
   -2.1220    1.6030    0.1780 O   0  0  0  0  0  0
   -1.8570    2.5020    0.4320 H   0  0  0  0  0  0
   -1.0890   -0.5460   -0.2010 C   0  0  0  0  0  0
   -2.1840   -1.2570   -0.6140 O   0  0  0  0  0  0
   -3.4450   -0.6060   -0.6410 C   0  0  0  0  0  0
   -4.1880   -1.3400   -0.9690 H   0  0  0  0  0  0
   -3.4560    0.2100   -1.3700 H   0  0  0  0  0  0
   -3.7430   -0.2710    0.3580 H   0  0  0  0  0  0
    0.0830   -1.3220   -0.1760 C   0  0  0  0  0  0
   -0.0060   -2.3660   -0.4680 H   0  0  0  0  0  0
    1.3170   -0.7850    0.2160 C   0  0  0  0  0  0
    2.6180   -1.5790    0.3380 C   0  0  2  0  0  0
    2.7780   -1.7350    1.4160 H   0  0  0  0  0  0
    3.7690   -0.8370   -0.2200 N   0  0  0  0  0  0
    3.8050    0.6020    0.1190 C   0  0  0  0  0  0
    3.7410    1.1410   -0.8350 H   0  0  0  0  0  0
    4.7650    0.9010    0.5600 H   0  0  0  0  0  0
    2.6880    1.1190    1.0340 C   0  0  0  0  0  0
    2.6820    2.2150    1.0080 H   0  0  0  0  0  0
    2.8710    0.8130    2.0710 H   0  0  0  0  0  0
    2.5640   -2.9620   -0.3470 C   0  0  0  0  0  0
    2.3320   -2.8630   -1.4160 H   0  0  0  0  0  0
    1.7720   -3.5640    0.1160 H   0  0  0  0  0  0
    3.8630   -3.7090   -0.2050 C   0  0  0  0  0  0
    5.0580   -3.0030    0.0050 C   0  0  0  0  0  0
    5.0570   -1.4860    0.0540 C   0  0  1  0  0  0
    5.9500   -1.0200   -0.9450 O   0  0  0  0  0  0
    5.3380   -0.6790   -1.6190 H   0  0  0  0  0  0
    5.4320   -1.1930    1.0430 H   0  0  0  0  0  0
    3.8770   -5.1080   -0.2860 C   0  0  0  0  0  0
    2.9550   -5.6530   -0.4750 H   0  0  0  0  0  0
    5.0630   -5.8210   -0.1010 C   0  0  0  0  0  0
    5.0130   -6.9040   -0.1560 H   0  0  0  0  0  0
    6.2550   -5.1480    0.1710 C   0  0  0  0  0  0
    7.4540   -5.7610    0.4260 O   0  0  0  0  0  0
    7.4800   -7.1820    0.4360 C   0  0  0  0  0  0
    8.5020   -7.4960    0.6690 H   0  0  0  0  0  0
    7.2240   -7.5880   -0.5490 H   0  0  0  0  0  0
    6.8230   -7.5840    1.2140 H   0  0  0  0  0  0
    6.2450   -3.7390    0.2060 C   0  0  0  0  0  0
    7.3840   -3.0390    0.5350 O   0  0  0  0  0  0
    8.3280   -3.0570   -0.5370 C   0  0  0  0  0  0
    8.9270   -2.1440   -0.4680 H   0  0  0  0  0  0
    7.8510   -3.0740   -1.5240 H   0  0  0  0  0  0
    9.0050   -3.9100   -0.4310 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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  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
 16 18  1  0  0  0
 16 25  1  0  0  0
 18 19  1  0  0  0
 18 30  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 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  2  0  0  0
 28 34  1  0  0  0
 29 30  1  0  0  0
 29 44  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 44  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
M  END
> <s_m_entry_id>
386

> <s_m_entry_name>
CamMedNP_druglike.386

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   357.405

> <r_qp_dipole>
     2.498

> <r_qp_SASA>
   599.648

> <r_qp_FOSA>
   384.841

> <r_qp_FISA>
    62.398

> <r_qp_PISA>
   152.408

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1083.780

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.700

> <r_qp_dip^2/V>
   0.0057590

> <r_qp_ACxDN^.5/SA>
   0.0158010

> <r_qp_glob>
   0.8509350

> <r_qp_QPpolrz>
    35.464

> <r_qp_QPlogPC16>
    10.271

> <r_qp_QPlogPoct>
    17.759

> <r_qp_QPlogPw>
    11.049

> <r_qp_QPlogPo/w>
     2.424

> <r_qp_QPlogS>
    -2.815

> <r_qp_CIQPlogS>
    -3.501

> <r_qp_QPlogHERG>
    -5.397

> <r_qp_QPPCaco>
   632.523

> <r_qp_QPlogBB>
     0.086

> <r_qp_QPPMDCK>
   333.593

> <r_qp_QPlogKp>
    -3.715

> <r_qp_IP(eV)>
     8.770

> <r_qp_EA(eV)>
    -0.138

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.075

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.270

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.132

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.105389

$$$$
BNY_UY_001_1
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
    1.3620    0.5670    0.5940 C   0  0  0  0  0  0
    0.2030    1.3500    0.5850 C   0  0  0  0  0  0
    0.2670    2.3900    0.8930 H   0  0  0  0  0  0
   -1.0170    0.7970    0.1820 C   0  0  0  0  0  0
   -2.1220    1.6030    0.1780 O   0  0  0  0  0  0
   -1.8570    2.5020    0.4320 H   0  0  0  0  0  0
   -1.0890   -0.5460   -0.2010 C   0  0  0  0  0  0
   -2.1840   -1.2570   -0.6140 O   0  0  0  0  0  0
   -3.4450   -0.6060   -0.6410 C   0  0  0  0  0  0
   -4.1880   -1.3400   -0.9690 H   0  0  0  0  0  0
   -3.4560    0.2100   -1.3700 H   0  0  0  0  0  0
   -3.7430   -0.2710    0.3580 H   0  0  0  0  0  0
    0.0830   -1.3220   -0.1760 C   0  0  0  0  0  0
   -0.0060   -2.3660   -0.4680 H   0  0  0  0  0  0
    1.3170   -0.7850    0.2160 C   0  0  0  0  0  0
    2.6180   -1.5790    0.3380 C   0  0  2  0  0  0
    2.7780   -1.7350    1.4160 H   0  0  0  0  0  0
    3.7690   -0.8370   -0.2200 N   0  0  0  0  0  0
    3.8050    0.6020    0.1190 C   0  0  0  0  0  0
    3.7410    1.1410   -0.8350 H   0  0  0  0  0  0
    4.7650    0.9010    0.5600 H   0  0  0  0  0  0
    2.6880    1.1190    1.0340 C   0  0  0  0  0  0
    2.6820    2.2150    1.0080 H   0  0  0  0  0  0
    2.8710    0.8130    2.0710 H   0  0  0  0  0  0
    2.5640   -2.9620   -0.3470 C   0  0  0  0  0  0
    2.3320   -2.8630   -1.4160 H   0  0  0  0  0  0
    1.7720   -3.5640    0.1160 H   0  0  0  0  0  0
    3.8630   -3.7090   -0.2050 C   0  0  0  0  0  0
    5.0580   -3.0030    0.0050 C   0  0  0  0  0  0
    5.0570   -1.4860    0.0540 C   0  0  1  0  0  0
    5.9500   -1.0200   -0.9450 O   0  0  0  0  0  0
    5.3380   -0.6790   -1.6190 H   0  0  0  0  0  0
    5.4320   -1.1930    1.0430 H   0  0  0  0  0  0
    3.8770   -5.1080   -0.2860 C   0  0  0  0  0  0
    2.9550   -5.6530   -0.4750 H   0  0  0  0  0  0
    5.0630   -5.8210   -0.1010 C   0  0  0  0  0  0
    5.0130   -6.9040   -0.1560 H   0  0  0  0  0  0
    6.2550   -5.1480    0.1710 C   0  0  0  0  0  0
    7.4540   -5.7610    0.4260 O   0  0  0  0  0  0
    7.4800   -7.1820    0.4360 C   0  0  0  0  0  0
    8.5020   -7.4960    0.6690 H   0  0  0  0  0  0
    7.2240   -7.5880   -0.5490 H   0  0  0  0  0  0
    6.8230   -7.5840    1.2140 H   0  0  0  0  0  0
    6.2450   -3.7390    0.2060 C   0  0  0  0  0  0
    7.3840   -3.0390    0.5350 O   0  0  0  0  0  0
    8.3280   -3.0570   -0.5370 C   0  0  0  0  0  0
    8.9270   -2.1440   -0.4680 H   0  0  0  0  0  0
    7.8510   -3.0740   -1.5240 H   0  0  0  0  0  0
    9.0050   -3.9100   -0.4310 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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  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
 16 18  1  0  0  0
 16 25  1  0  0  0
 18 19  1  0  0  0
 18 30  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 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  2  0  0  0
 28 34  1  0  0  0
 29 30  1  0  0  0
 29 44  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 44  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
M  END
> <s_m_entry_id>
387

> <s_m_entry_name>
CamMedNP_druglike.387

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   357.405

> <r_qp_dipole>
     2.498

> <r_qp_SASA>
   599.648

> <r_qp_FOSA>
   384.841

> <r_qp_FISA>
    62.398

> <r_qp_PISA>
   152.408

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1083.780

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.700

> <r_qp_dip^2/V>
   0.0057590

> <r_qp_ACxDN^.5/SA>
   0.0158010

> <r_qp_glob>
   0.8509350

> <r_qp_QPpolrz>
    35.464

> <r_qp_QPlogPC16>
    10.271

> <r_qp_QPlogPoct>
    17.759

> <r_qp_QPlogPw>
    11.049

> <r_qp_QPlogPo/w>
     2.424

> <r_qp_QPlogS>
    -2.815

> <r_qp_CIQPlogS>
    -3.501

> <r_qp_QPlogHERG>
    -5.397

> <r_qp_QPPCaco>
   632.523

> <r_qp_QPlogBB>
     0.086

> <r_qp_QPPMDCK>
   333.593

> <r_qp_QPlogKp>
    -3.715

> <r_qp_IP(eV)>
     8.770

> <r_qp_EA(eV)>
    -0.138

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.075

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.270

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.132

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.105389

$$$$
AN_UY_134_1
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.0240    0.7870    0.3770 C   0  0  0  0  0  0
   -0.2840    1.2680    0.5560 C   0  0  0  0  0  0
   -0.4600    2.3040    0.8320 H   0  0  0  0  0  0
   -1.3990    0.4360    0.3840 C   0  0  0  0  0  0
   -2.6060    1.0490    0.5910 O   0  0  0  0  0  0
   -3.7700    0.2470    0.4410 C   0  0  0  0  0  0
   -4.6400    0.8790    0.6450 H   0  0  0  0  0  0
   -3.7800   -0.5760    1.1650 H   0  0  0  0  0  0
   -1.2070   -0.8980    0.0300 C   0  0  0  0  0  0
   -2.0380   -1.5790   -0.1210 H   0  0  0  0  0  0
    0.0880   -1.3950   -0.1340 C   0  0  0  0  0  0
    0.2370   -2.4380   -0.4010 H   0  0  0  0  0  0
    1.1930   -0.5640    0.0580 C   0  0  0  0  0  0
    2.4170   -1.1530   -0.1140 O   0  0  0  0  0  0
    3.5100   -0.4080    0.4260 C   0  0  0  0  0  0
    4.4340   -0.9180    0.1380 H   0  0  0  0  0  0
    3.4700   -0.4670    1.5220 H   0  0  0  0  0  0
    3.5990    1.2460   -1.6080 C   0  0  1  0  0  0
    2.5730    1.2840   -1.9980 H   0  0  0  0  0  0
    3.5100    1.0500   -0.0480 C   0  0  1  0  0  0
    4.3780    1.5510    0.4010 H   0  0  0  0  0  0
    2.2310    1.6740    0.5700 C   0  0  1  0  0  0
    2.0090    2.9750    0.0210 O   0  0  0  0  0  0
    1.4170    3.4420    0.6410 H   0  0  0  0  0  0
    2.3910    1.7940    1.6500 H   0  0  0  0  0  0
   -3.8630   -0.1270   -0.5840 H   0  0  0  0  0  0
    4.3040    2.5650   -2.0330 C   0  0  1  0  0  0
    3.9270    3.6890   -1.2520 O   0  0  0  0  0  0
    3.0470    3.4940   -0.8470 H   0  0  0  0  0  0
    4.0120    2.7870   -3.0670 H   0  0  0  0  0  0
    5.8090    2.4300   -2.0230 C   0  0  0  0  0  0
    6.4070    1.1690   -1.9840 C   0  0  0  0  0  0
    5.6960    0.0000   -1.9350 O   0  0  0  0  0  0
    4.3390    0.1340   -2.3630 C   0  0  0  0  0  0
    3.8500   -0.8340   -2.2240 H   0  0  0  0  0  0
    4.3250    0.3160   -3.4470 H   0  0  0  0  0  0
    7.7970    1.0440   -1.9660 C   0  0  0  0  0  0
    8.2490    0.0570   -1.9160 H   0  0  0  0  0  0
    8.6110    2.1780   -2.0300 C   0  0  0  0  0  0
    9.6860    2.0360   -2.0240 H   0  0  0  0  0  0
    8.0340    3.4460   -2.1050 C   0  0  0  0  0  0
    8.7100    4.6340   -2.1850 O   0  0  0  0  0  0
   10.1290    4.5670   -2.2400 C   0  0  0  0  0  0
   10.5090    5.5900   -2.3230 H   0  0  0  0  0  0
   10.4650    4.0140   -3.1240 H   0  0  0  0  0  0
   10.5390    4.1320   -1.3230 H   0  0  0  0  0  0
    6.6380    3.5620   -2.0980 C   0  0  0  0  0  0
    6.1900    4.5530   -2.1460 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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  9  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 26  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 20  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 27  1  0  0  0
 18 34  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 31 32  2  0  0  0
 31 47  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 47  2  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
388

> <s_m_entry_name>
CamMedNP_druglike.388

> <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>
   358.390

> <r_qp_dipole>
     4.659

> <r_qp_SASA>
   583.045

> <r_qp_FOSA>
   322.172

> <r_qp_FISA>
    44.517

> <r_qp_PISA>
   216.356

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1056.627

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0205420

> <r_qp_ACxDN^.5/SA>
   0.0155240

> <r_qp_glob>
   0.8604870

> <r_qp_QPpolrz>
    35.630

> <r_qp_QPlogPC16>
    10.366

> <r_qp_QPlogPoct>
    17.930

> <r_qp_QPlogPw>
    11.248

> <r_qp_QPlogPo/w>
     3.106

> <r_qp_QPlogS>
    -4.012

> <r_qp_CIQPlogS>
    -4.733

> <r_qp_QPlogHERG>
    -4.821

> <r_qp_QPPCaco>
  3747.552

> <r_qp_QPlogBB>
    -0.078

> <r_qp_QPPMDCK>
  2063.020

> <r_qp_QPlogKp>
    -1.194

> <r_qp_IP(eV)>
     8.497

> <r_qp_EA(eV)>
     0.166

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.107

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.418

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
2.230539

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.6400    0.4630   -0.1360 C   0  0  0  0  0  0
    0.3630    0.7230   -0.6350 C   0  0  0  0  0  0
    0.1600    1.5700   -1.6930 O   0  0  0  0  0  0
    1.0490    1.9180   -1.9560 H   0  0  0  0  0  0
   -0.7500    0.1230   -0.0570 C   0  0  0  0  0  0
   -1.7400    0.3390   -0.4530 H   0  0  0  0  0  0
   -0.5900   -0.7510    1.0280 C   0  0  0  0  0  0
   -1.7870   -1.3760    1.6800 C   0  0  0  0  0  0
   -2.5910   -1.5330    0.9540 H   0  0  0  0  0  0
   -2.1560   -0.7290    2.4820 H   0  0  0  0  0  0
   -1.5360   -2.3550    2.1020 H   0  0  0  0  0  0
    0.6980   -0.9890    1.5340 C   0  0  0  0  0  0
    0.8340   -1.6480    2.3890 H   0  0  0  0  0  0
    1.8130   -0.3850    0.9470 C   0  0  0  0  0  0
    3.0360   -0.6670    1.5000 O   0  0  0  0  0  0
    4.1550   -0.1130    0.9230 C   0  0  0  0  0  0
    4.1310    0.7320   -0.1910 C   0  0  0  0  0  0
    2.8200    1.0870   -0.7350 C   0  0  0  0  0  0
    2.6490    1.8870   -1.6510 O   0  0  0  0  0  0
    5.3710   -0.4450    1.5280 C   0  0  0  0  0  0
    5.3920   -1.0990    2.3960 H   0  0  0  0  0  0
    6.5590    0.0690    1.0210 C   0  0  0  0  0  0
    7.7190   -0.2750    1.6490 O   0  0  0  0  0  0
    8.4620    0.1650    1.2040 H   0  0  0  0  0  0
    6.5550    0.9010   -0.0940 C   0  0  0  0  0  0
    7.4830    1.2980   -0.4960 H   0  0  0  0  0  0
    5.3350    1.2190   -0.7070 C   0  0  0  0  0  0
    5.4050    2.0640   -1.8920 C   0  0  0  0  0  0
    5.1250    1.2940   -2.9730 O   0  0  0  0  0  0
    5.1670    2.0020   -4.2130 C   0  0  0  0  0  0
    4.8780    1.3090   -5.0080 H   0  0  0  0  0  0
    6.1810    2.3590   -4.4130 H   0  0  0  0  0  0
    4.4570    2.8350   -4.2040 H   0  0  0  0  0  0
    5.7550    3.2320   -1.8680 O   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  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 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
 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 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
 28 29  1  0  0  0
 28 34  2  0  0  0
 29 30  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>
389

> <s_m_entry_name>
CamMedNP_druglike.389

> <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>
-2

> <r_qp_mol_MW>
   300.267

> <r_qp_dipole>
     4.351

> <r_qp_SASA>
   526.389

> <r_qp_FOSA>
   178.653

> <r_qp_FISA>
   162.733

> <r_qp_PISA>
   185.002

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   893.098

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0212020

> <r_qp_ACxDN^.5/SA>
   0.0094990

> <r_qp_glob>
   0.8520360

> <r_qp_QPpolrz>
    29.428

> <r_qp_QPlogPC16>
     9.143

> <r_qp_QPlogPoct>
    14.056

> <r_qp_QPlogPw>
     9.079

> <r_qp_QPlogPo/w>
     1.898

> <r_qp_QPlogS>
    -3.634

> <r_qp_CIQPlogS>
    -4.172

> <r_qp_QPlogHERG>
    -4.808

> <r_qp_QPPCaco>
   283.600

> <r_qp_QPlogBB>
    -1.112

> <r_qp_QPPMDCK>
   126.704

> <r_qp_QPlogKp>
    -3.579

> <r_qp_IP(eV)>
     9.175

> <r_qp_EA(eV)>
     1.133

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.027

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.960

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.165

> <i_qp_#NandO>
6

> <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>
22

> <r_qp_Jm>
0.018401

$$$$
PTA_UDS_081
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.1220    0.6030   -0.4310 C   0  0  0  0  0  0
   -0.1100    1.2500   -0.5550 C   0  0  0  0  0  0
   -0.1590    2.2280   -1.0300 H   0  0  0  0  0  0
   -1.2800    0.6500   -0.0910 C   0  0  0  0  0  0
   -2.4180    1.3840   -0.2870 O   0  0  0  0  0  0
   -3.6410    0.8220    0.1730 C   0  0  0  0  0  0
   -4.4410    1.5330   -0.0550 H   0  0  0  0  0  0
   -3.6250    0.6760    1.2580 H   0  0  0  0  0  0
   -3.8670   -0.1120   -0.3510 H   0  0  0  0  0  0
   -1.2060   -0.6070    0.5100 C   0  0  0  0  0  0
   -2.1010   -1.0990    0.8740 H   0  0  0  0  0  0
    0.0330   -1.2480    0.6550 C   0  0  0  0  0  0
    0.0650   -2.4780    1.2510 O   0  0  0  0  0  0
   -0.8250   -2.7420    1.5350 H   0  0  0  0  0  0
    1.2100   -0.6430    0.1970 C   0  0  0  0  0  0
    2.5560   -1.2390    0.3820 C   0  0  0  0  0  0
    2.7130   -2.3000    0.9810 O   0  0  0  0  0  0
    3.7320   -0.4230   -0.1360 C   0  0  1  0  0  0
    4.9560   -1.2440   -0.5310 C   0  0  0  0  0  0
    3.9780    0.2400    0.7050 H   0  0  0  0  0  0
    3.2620    0.4110   -1.3200 C   0  0  0  0  0  0
    2.9360   -0.2070   -2.1690 H   0  0  0  0  0  0
    4.0760    1.0460   -1.6890 H   0  0  0  0  0  0
    2.1980    1.2830   -0.9370 O   0  0  0  0  0  0
    4.8080   -2.4550   -1.2350 C   0  0  0  0  0  0
    3.8180   -2.8380   -1.4770 H   0  0  0  0  0  0
    5.9210   -3.2010   -1.6240 C   0  0  0  0  0  0
    5.7740   -4.1370   -2.1550 H   0  0  0  0  0  0
    7.1920   -2.7310   -1.3230 C   0  0  0  0  0  0
    8.3100   -3.4270   -1.6830 O   0  0  0  0  0  0
    8.0330   -4.2580   -2.1040 H   0  0  0  0  0  0
    7.3680   -1.5280   -0.6460 C   0  0  0  0  0  0
    8.3840   -1.2050   -0.4480 H   0  0  0  0  0  0
    6.2580   -0.7730   -0.2510 C   0  0  0  0  0  0
    6.3350    0.4350    0.3930 O   0  0  0  0  0  0
    7.6280    0.9190    0.7340 C   0  0  0  0  0  0
    7.5010    1.8700    1.2600 H   0  0  0  0  0  0
    8.2260    1.1130   -0.1630 H   0  0  0  0  0  0
    8.1420    0.2300    1.4130 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 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
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 25  2  0  0  0
 19 34  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
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
390

> <s_m_entry_name>
CamMedNP_druglike.390

> <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>
-1

> <r_qp_mol_MW>
   316.310

> <r_qp_dipole>
     3.155

> <r_qp_SASA>
   532.917

> <r_qp_FOSA>
   225.685

> <r_qp_FISA>
   126.353

> <r_qp_PISA>
   180.879

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   937.562

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0106140

> <r_qp_ACxDN^.5/SA>
   0.0089130

> <r_qp_glob>
   0.8693050

> <r_qp_QPpolrz>
    30.526

> <r_qp_QPlogPC16>
     9.370

> <r_qp_QPlogPoct>
    14.003

> <r_qp_QPlogPw>
     8.352

> <r_qp_QPlogPo/w>
     2.531

> <r_qp_QPlogS>
    -3.667

> <r_qp_CIQPlogS>
    -4.579

> <r_qp_QPlogHERG>
    -4.509

> <r_qp_QPPCaco>
   627.615

> <r_qp_QPlogBB>
    -0.792

> <r_qp_QPPMDCK>
   299.007

> <r_qp_QPlogKp>
    -2.827

> <r_qp_IP(eV)>
     8.962

> <r_qp_EA(eV)>
     0.266

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.101

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.840

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.350

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.101415

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.6500    0.4580   -0.1450 C   0  0  0  0  0  0
    0.3760    0.7410   -0.6400 C   0  0  0  0  0  0
    0.1820    1.6110   -1.6800 O   0  0  0  0  0  0
    1.0740    1.9560   -1.9350 H   0  0  0  0  0  0
   -0.7440    0.1390   -0.0760 C   0  0  0  0  0  0
   -1.7310    0.3730   -0.4680 H   0  0  0  0  0  0
   -0.5930   -0.7600    0.9900 C   0  0  0  0  0  0
   -1.7980   -1.3870    1.6270 C   0  0  0  0  0  0
   -2.6020   -1.5210    0.8960 H   0  0  0  0  0  0
   -2.1620   -0.7530    2.4420 H   0  0  0  0  0  0
   -1.5570   -2.3770    2.0280 H   0  0  0  0  0  0
    0.6920   -1.0210    1.4920 C   0  0  0  0  0  0
    0.8180   -1.6990    2.3340 H   0  0  0  0  0  0
    1.8130   -0.4150    0.9200 C   0  0  0  0  0  0
    3.0330   -0.7200    1.4670 O   0  0  0  0  0  0
    4.1580   -0.1620    0.9030 C   0  0  0  0  0  0
    4.1430    0.7080   -0.1910 C   0  0  0  0  0  0
    2.8350    1.0830   -0.7300 C   0  0  0  0  0  0
    2.6720    1.9010   -1.6320 O   0  0  0  0  0  0
    5.3770   -0.5120    1.4920 C   0  0  0  0  0  0
    5.4280   -1.3580    2.5640 O   0  0  0  0  0  0
    4.5110   -1.6130    2.7750 H   0  0  0  0  0  0
    6.5780   -0.0060    1.0090 C   0  0  0  0  0  0
    7.5170   -0.2840    1.4820 H   0  0  0  0  0  0
    6.5670    0.8520   -0.0880 C   0  0  0  0  0  0
    7.5080    1.2440   -0.4720 H   0  0  0  0  0  0
    5.3510    1.1980   -0.6950 C   0  0  0  0  0  0
    5.4280    2.0720   -1.8580 C   0  0  0  0  0  0
    5.1620    1.3270   -2.9590 O   0  0  0  0  0  0
    5.2090    2.0640   -4.1810 C   0  0  0  0  0  0
    4.9360    1.3890   -4.9960 H   0  0  0  0  0  0
    6.2230    2.4360   -4.3620 H   0  0  0  0  0  0
    4.4920    2.8910   -4.1600 H   0  0  0  0  0  0
    5.7640    3.2440   -1.8030 O   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  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 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
 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 27  1  0  0  0
 18 19  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 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 34  2  0  0  0
 29 30  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>
391

> <s_m_entry_name>
CamMedNP_druglike.391

> <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>
-2

> <r_qp_mol_MW>
   300.267

> <r_qp_dipole>
     4.978

> <r_qp_SASA>
   527.343

> <r_qp_FOSA>
   178.645

> <r_qp_FISA>
   160.672

> <r_qp_PISA>
   188.026

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   895.064

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0276870

> <r_qp_ACxDN^.5/SA>
   0.0094820

> <r_qp_glob>
   0.8517420

> <r_qp_QPpolrz>
    29.536

> <r_qp_QPlogPC16>
     9.168

> <r_qp_QPlogPoct>
    14.177

> <r_qp_QPlogPw>
     9.088

> <r_qp_QPlogPo/w>
     1.928

> <r_qp_QPlogS>
    -3.650

> <r_qp_CIQPlogS>
    -4.172

> <r_qp_QPlogHERG>
    -4.828

> <r_qp_QPPCaco>
   296.655

> <r_qp_QPlogBB>
    -1.094

> <r_qp_QPPMDCK>
   133.020

> <r_qp_QPlogKp>
    -3.530

> <r_qp_IP(eV)>
     9.226

> <r_qp_EA(eV)>
     1.242

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.022

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.485

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.308

> <i_qp_#NandO>
6

> <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>
22

> <r_qp_Jm>
0.01982

$$$$
ZTF_UY_140_1
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.5150    0.7110    0.1110 C   0  0  0  0  0  0
    0.5300    1.5790   -0.3670 C   0  0  0  0  0  0
    0.7710    2.6230   -0.5540 H   0  0  0  0  0  0
   -0.7650    1.1190   -0.6070 C   0  0  0  0  0  0
   -1.6320    2.0700   -1.0720 O   0  0  0  0  0  0
   -2.9680    1.6590   -1.3360 C   0  0  0  0  0  0
   -3.5200    2.5310   -1.7000 H   0  0  0  0  0  0
   -3.4610    1.3100   -0.4230 H   0  0  0  0  0  0
   -2.9980    0.8950   -2.1200 H   0  0  0  0  0  0
   -1.0670   -0.2200   -0.3600 C   0  0  0  0  0  0
   -2.0670   -0.6020   -0.5350 H   0  0  0  0  0  0
   -0.0760   -1.0900    0.1190 C   0  0  0  0  0  0
   -0.4160   -2.3930    0.3560 O   0  0  0  0  0  0
   -1.3540   -2.5420    0.1530 H   0  0  0  0  0  0
    1.2260   -0.6320    0.3560 C   0  0  0  0  0  0
    2.3190   -1.4960    0.8510 C   0  0  0  0  0  0
    2.1760   -2.6980    1.0440 O   0  0  0  0  0  0
    3.6310   -0.8420    1.1120 C   0  0  0  0  0  0
    4.7980   -1.5770    1.6360 C   0  0  0  0  0  0
    3.7370    0.4600    0.8200 C   0  0  0  0  0  0
    4.6450    1.0390    0.9420 H   0  0  0  0  0  0
    2.7510    1.2670    0.3170 O   0  0  0  0  0  0
    5.2580   -2.7350    0.9910 C   0  0  0  0  0  0
    4.7400   -3.1040    0.1070 H   0  0  0  0  0  0
    6.3760   -3.4100    1.4850 C   0  0  0  0  0  0
    7.0420   -2.9420    2.6220 C   0  0  0  0  0  0
    8.1460   -3.5750    3.1290 O   0  0  0  0  0  0
    8.3210   -4.3570    2.5480 H   0  0  0  0  0  0
    6.5900   -1.8040    3.2760 C   0  0  0  0  0  0
    7.1030   -1.4460    4.1640 H   0  0  0  0  0  0
    5.4710   -1.1240    2.7860 C   0  0  0  0  0  0
    5.1260   -0.2380    3.3160 H   0  0  0  0  0  0
    6.8580   -4.6160    0.8020 C   0  0  0  0  0  0
    6.3070   -4.9700   -0.0850 H   0  0  0  0  0  0
    7.8560   -5.1920    1.2320 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 23  2  0  0  0
 19 31  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  2  0  0  0
 25 33  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
M  END
> <s_m_entry_id>
392

> <s_m_entry_name>
CamMedNP_druglike.392

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   312.278

> <r_qp_dipole>
     8.499

> <r_qp_SASA>
   529.293

> <r_qp_FOSA>
   112.015

> <r_qp_FISA>
   188.811

> <r_qp_PISA>
   228.467

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   916.028

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0788620

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8618030

> <r_qp_QPpolrz>
    29.477

> <r_qp_QPlogPC16>
     9.676

> <r_qp_QPlogPoct>
    13.443

> <r_qp_QPlogPw>
     7.407

> <r_qp_QPlogPo/w>
     1.919

> <r_qp_QPlogS>
    -2.946

> <r_qp_CIQPlogS>
    -4.460

> <r_qp_QPlogHERG>
    -4.858

> <r_qp_QPPCaco>
   160.473

> <r_qp_QPlogBB>
    -1.433

> <r_qp_QPPMDCK>
    68.467

> <r_qp_QPlogKp>
    -3.714

> <r_qp_IP(eV)>
     8.997

> <r_qp_EA(eV)>
     0.657

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.206

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.653

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   116.167

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.06822

$$$$
JDW_UD_004
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.2270    0.6900    0.0420 C   0  0  0  0  0  0
   -0.0700    1.2310    0.1680 C   0  0  0  0  0  0
   -0.2030    2.3060    0.2800 H   0  0  0  0  0  0
   -1.2040    0.4190    0.1420 C   0  0  0  0  0  0
   -2.3900    1.0830    0.2620 O   0  0  0  0  0  0
   -1.0440   -0.9540    0.0090 C   0  0  0  0  0  0
   -1.8900   -1.6340    0.0000 H   0  0  0  0  0  0
    0.2400   -1.4970   -0.1100 C   0  0  0  0  0  0
    0.3470   -2.5760   -0.2130 H   0  0  0  0  0  0
    1.3830   -0.7090   -0.0980 C   0  0  0  0  0  0
    2.5620   -1.3310   -0.2170 N   0  0  0  0  0  0
    3.6260   -0.5180   -0.1710 C   0  0  0  0  0  0
    3.6400    0.8610   -0.0370 C   0  0  0  0  0  0
    2.3910    1.4910    0.0450 C   0  0  0  0  0  0
    2.2860    2.8560    0.2150 O   0  0  0  0  0  0
    2.4920    3.5270   -1.0290 C   0  0  0  0  0  0
    2.2470    4.5840   -0.8820 H   0  0  0  0  0  0
    1.8320    3.1330   -1.8110 H   0  0  0  0  0  0
    3.5380    3.4640   -1.3450 H   0  0  0  0  0  0
    4.8930   -1.0040   -0.2490 O   0  0  0  0  0  0
    5.7270    0.0660   -0.1530 C   0  0  0  0  0  0
    6.7830   -0.1630   -0.1940 H   0  0  0  0  0  0
    5.0090    1.2330   -0.0180 C   0  0  0  0  0  0
    5.4210    2.2270    0.0830 H   0  0  0  0  0  0
   -3.5890    0.3340    0.0120 C   0  0  0  0  0  0
   -4.7580    1.3310   -0.0500 C   0  0  2  0  0  0
   -6.1520    0.6540    0.0180 C   0  0  0  0  0  0
   -7.2700    1.7060   -0.0140 C   0  0  0  0  0  0
   -8.2490    1.2390    0.1430 H   0  0  0  0  0  0
   -7.2960    2.2490   -0.9640 H   0  0  0  0  0  0
   -7.1430    2.4330    0.7960 H   0  0  0  0  0  0
   -6.2780   -0.0700    1.2480 O   0  0  0  0  0  0
   -6.2050    0.5610    1.9850 H   0  0  0  0  0  0
   -6.3760   -0.3480   -1.1200 C   0  0  0  0  0  0
   -5.6720   -1.1840   -1.0580 H   0  0  0  0  0  0
   -6.2790    0.1220   -2.1040 H   0  0  0  0  0  0
   -7.3760   -0.7940   -1.0510 H   0  0  0  0  0  0
   -4.6460    2.0290    0.7910 H   0  0  0  0  0  0
   -4.6260    2.0930   -1.2560 O   0  0  0  0  0  0
   -5.0050    2.9740   -1.0940 H   0  0  0  0  0  0
   -3.7340   -0.3810    0.8290 H   0  0  0  0  0  0
   -3.5000   -0.1870   -0.9490 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
  5 25  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  2  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 13 23  1  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
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 26 27  1  0  0  0
 26 38  1  0  0  0
 26 39  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 34  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
393

> <s_m_entry_name>
CamMedNP_druglike.393

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   317.341

> <r_qp_dipole>
     4.590

> <r_qp_SASA>
   557.200

> <r_qp_FOSA>
   249.731

> <r_qp_FISA>
    91.832

> <r_qp_PISA>
   215.637

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   982.767

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0214400

> <r_qp_ACxDN^.5/SA>
   0.0138320

> <r_qp_glob>
   0.8579340

> <r_qp_QPpolrz>
    30.741

> <r_qp_QPlogPC16>
     9.987

> <r_qp_QPlogPoct>
    15.820

> <r_qp_QPlogPw>
     9.905

> <r_qp_QPlogPo/w>
     2.683

> <r_qp_QPlogS>
    -3.362

> <r_qp_CIQPlogS>
    -4.247

> <r_qp_QPlogHERG>
    -4.859

> <r_qp_QPPCaco>
  1333.693

> <r_qp_QPlogBB>
    -0.690

> <r_qp_QPPMDCK>
   675.337

> <r_qp_QPlogKp>
    -1.780

> <r_qp_IP(eV)>
     8.385

> <r_qp_EA(eV)>
     1.207

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.054

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.060

> <i_qp_#NandO>
6

> <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>
23

> <r_qp_Jm>
2.284709

$$$$
PTA_UDS_198
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.2340    0.7180   -0.1060 C   0  0  0  0  0  0
   -0.0010    1.3730   -0.2020 C   0  0  0  0  0  0
   -0.0380    2.4480   -0.3470 H   0  0  0  0  0  0
   -1.1630    0.6190   -0.1090 C   0  0  0  0  0  0
   -2.4080    1.1780   -0.1930 O   0  0  0  0  0  0
   -1.0970   -0.7600    0.0760 C   0  0  0  0  0  0
   -2.2560   -1.4790    0.1640 O   0  0  0  0  0  0
   -2.9600   -0.8050    0.0690 H   0  0  0  0  0  0
    0.1260   -1.4100    0.1710 C   0  0  0  0  0  0
    0.1610   -2.4860    0.3160 H   0  0  0  0  0  0
    2.4790   -1.3530    0.1800 O   0  0  0  0  0  0
    1.3010   -0.6610    0.0790 C   0  0  0  0  0  0
    3.6580   -0.6530    0.0950 C   0  0  0  0  0  0
    3.7510    0.7300   -0.0900 C   0  0  0  0  0  0
    2.4860    1.4790   -0.1990 C   0  0  0  0  0  0
    2.4270    2.6920   -0.3630 O   0  0  0  0  0  0
    4.8150   -1.4260    0.2070 C   0  0  0  0  0  0
    4.7360   -2.5020    0.3500 H   0  0  0  0  0  0
    6.0750   -0.8330    0.1370 C   0  0  0  0  0  0
    7.1220   -1.7050    0.2620 O   0  0  0  0  0  0
    8.4350   -1.1610    0.2010 C   0  0  0  0  0  0
    9.1440   -1.9870    0.3170 H   0  0  0  0  0  0
    8.6080   -0.4560    1.0200 H   0  0  0  0  0  0
    8.6240   -0.6950   -0.7720 H   0  0  0  0  0  0
    6.1710    0.5480   -0.0470 C   0  0  0  0  0  0
    7.1490    1.0090   -0.1020 H   0  0  0  0  0  0
    5.0160    1.3420   -0.1620 C   0  0  0  0  0  0
    5.0510    2.6990   -0.3430 O   0  0  0  0  0  0
    6.3130    3.3470   -0.4260 C   0  0  0  0  0  0
    6.1300    4.4160   -0.5710 H   0  0  0  0  0  0
    6.8860    2.9880   -1.2870 H   0  0  0  0  0  0
    6.8780    3.2310    0.5050 H   0  0  0  0  0  0
   -2.3110    2.1390   -0.3200 H   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  6  2  0  0  0
  5 33  1  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 12  2  0  0  0
 11 12  1  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 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
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
M  END
> <s_m_entry_id>
394

> <s_m_entry_name>
CamMedNP_druglike.394

> <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>
-1

> <r_qp_mol_MW>
   288.256

> <r_qp_dipole>
     3.681

> <r_qp_SASA>
   499.482

> <r_qp_FOSA>
   183.247

> <r_qp_FISA>
   141.169

> <r_qp_PISA>
   175.066

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   848.265

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0159700

> <r_qp_ACxDN^.5/SA>
   0.0155720

> <r_qp_glob>
   0.8676270

> <r_qp_QPpolrz>
    26.897

> <r_qp_QPlogPC16>
     8.777

> <r_qp_QPlogPoct>
    14.702

> <r_qp_QPlogPw>
    10.536

> <r_qp_QPlogPo/w>
     1.470

> <r_qp_QPlogS>
    -2.905

> <r_qp_CIQPlogS>
    -3.733

> <r_qp_QPlogHERG>
    -4.509

> <r_qp_QPPCaco>
   454.149

> <r_qp_QPlogBB>
    -0.928

> <r_qp_QPPMDCK>
   210.777

> <r_qp_QPlogKp>
    -3.120

> <r_qp_IP(eV)>
     8.914

> <r_qp_EA(eV)>
     0.567

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.255

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.110

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.303

> <i_qp_#NandO>
6

> <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>
21

> <r_qp_Jm>
0.271944

$$$$
PTA_UDS_200
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.2370    0.8550   -0.1750 C   0  0  0  0  0  0
    0.0190    1.5280   -0.3000 C   0  0  0  0  0  0
    0.0200    2.6020   -0.4710 H   0  0  0  0  0  0
   -1.1830    0.8180   -0.2050 C   0  0  0  0  0  0
   -2.3540    1.5110   -0.3330 O   0  0  0  0  0  0
   -2.1660    2.4530   -0.4800 H   0  0  0  0  0  0
   -1.1730   -0.5660    0.0140 C   0  0  0  0  0  0
   -2.2380   -1.4180    0.1340 O   0  0  0  0  0  0
   -3.5480   -0.8830    0.0310 C   0  0  0  0  0  0
   -4.2520   -1.7130    0.1520 H   0  0  0  0  0  0
   -3.7260   -0.4530   -0.9600 H   0  0  0  0  0  0
   -3.7520   -0.1680    0.8340 H   0  0  0  0  0  0
    0.0630   -1.2190    0.1360 C   0  0  0  0  0  0
    0.0840   -2.2930    0.3080 H   0  0  0  0  0  0
    2.4190   -1.2380    0.1750 O   0  0  0  0  0  0
    1.2640   -0.5130    0.0420 C   0  0  0  0  0  0
    3.6190   -0.5730    0.0870 C   0  0  0  0  0  0
    3.7450    0.8000   -0.1290 C   0  0  0  0  0  0
    2.5080    1.5820   -0.2720 C   0  0  0  0  0  0
    2.4870    2.7920   -0.4650 O   0  0  0  0  0  0
    4.7580   -1.3700    0.2310 C   0  0  0  0  0  0
    4.6530   -2.4400    0.3990 H   0  0  0  0  0  0
    6.0350   -0.8090    0.1610 C   0  0  0  0  0  0
    7.0600   -1.7020    0.3180 O   0  0  0  0  0  0
    8.3850   -1.1890    0.2550 C   0  0  0  0  0  0
    9.0740   -2.0260    0.3980 H   0  0  0  0  0  0
    8.5670   -0.4670    1.0580 H   0  0  0  0  0  0
    8.5920   -0.7510   -0.7260 H   0  0  0  0  0  0
    6.1660    0.5630   -0.0550 C   0  0  0  0  0  0
    7.1460    1.0230   -0.1140 H   0  0  0  0  0  0
    5.0240    1.3620   -0.2000 C   0  0  0  0  0  0
    5.1830    2.7030   -0.4100 O   0  0  0  0  0  0
    6.1250    2.9340   -0.4330 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  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  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 16  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 29  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
395

> <s_m_entry_name>
CamMedNP_druglike.395

> <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>
-1

> <r_qp_mol_MW>
   288.256

> <r_qp_dipole>
     2.804

> <r_qp_SASA>
   489.070

> <r_qp_FOSA>
   180.893

> <r_qp_FISA>
   118.755

> <r_qp_PISA>
   189.422

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   834.833

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0094150

> <r_qp_ACxDN^.5/SA>
   0.0092010

> <r_qp_glob>
   0.8767180

> <r_qp_QPpolrz>
    26.497

> <r_qp_QPlogPC16>
     8.411

> <r_qp_QPlogPoct>
    12.413

> <r_qp_QPlogPw>
     8.007

> <r_qp_QPlogPo/w>
     2.058

> <r_qp_QPlogS>
    -2.996

> <r_qp_CIQPlogS>
    -4.123

> <r_qp_QPlogHERG>
    -4.430

> <r_qp_QPPCaco>
   740.870

> <r_qp_QPlogBB>
    -0.708

> <r_qp_QPPMDCK>
   357.731

> <r_qp_QPlogKp>
    -2.657

> <r_qp_IP(eV)>
     8.835

> <r_qp_EA(eV)>
     0.568

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.118

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.360

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.067

> <i_qp_#NandO>
6

> <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>
21

> <r_qp_Jm>
0.641368

$$$$
LBS_UY_132
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.3650    0.3370   -0.1650 C   0  0  0  0  0  0
    0.0780    0.5770   -0.6540 C   0  0  0  0  0  0
   -0.1610    1.4810   -1.6550 O   0  0  0  0  0  0
    0.7180    1.8610   -1.9080 H   0  0  0  0  0  0
   -1.0110   -0.1080   -0.1250 C   0  0  0  0  0  0
   -2.0100    0.0800   -0.5060 H   0  0  0  0  0  0
   -0.8090   -1.0380    0.8960 C   0  0  0  0  0  0
   -1.6560   -1.5780    1.3130 H   0  0  0  0  0  0
    0.4800   -1.2770    1.3840 C   0  0  0  0  0  0
    0.6290   -2.0030    2.1790 H   0  0  0  0  0  0
    1.5700   -0.5860    0.8500 C   0  0  0  0  0  0
    2.8030   -0.8730    1.3740 O   0  0  0  0  0  0
    3.8980   -0.2130    0.8640 C   0  0  0  0  0  0
    3.8420    0.7520   -0.1460 C   0  0  0  0  0  0
    2.5210    1.0520   -0.7100 C   0  0  0  0  0  0
    2.3140    1.8630   -1.6100 O   0  0  0  0  0  0
    5.1320   -0.5660    1.4160 C   0  0  0  0  0  0
    5.2210   -1.5050    2.4060 O   0  0  0  0  0  0
    4.3170   -1.8160    2.5960 H   0  0  0  0  0  0
    6.3110    0.0140    0.9690 C   0  0  0  0  0  0
    7.2610   -0.2920    1.4010 H   0  0  0  0  0  0
    6.2590    0.9760   -0.0430 C   0  0  0  0  0  0
    5.0250    1.3740   -0.5820 C   0  0  0  0  0  0
    5.0090    2.3130   -1.5800 O   0  0  0  0  0  0
    4.7950    3.6220   -1.0440 C   0  0  0  0  0  0
    5.6660    3.9490   -0.4650 H   0  0  0  0  0  0
    3.8950    3.6730   -0.4220 H   0  0  0  0  0  0
    4.6680    4.3110   -1.8840 H   0  0  0  0  0  0
    7.5190    1.5490   -0.5410 C   0  0  0  0  0  0
    7.4610    2.2450   -1.3940 H   0  0  0  0  0  0
    8.6020    1.2700   -0.0370 O   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
 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 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  2  0  0  0
 22 29  1  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
 29 30  1  0  0  0
 29 31  2  0  0  0
M  END
> <s_m_entry_id>
396

> <s_m_entry_name>
CamMedNP_druglike.396

> <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>
-2

> <r_qp_mol_MW>
   286.240

> <r_qp_dipole>
     3.944

> <r_qp_SASA>
   477.316

> <r_qp_FOSA>
    86.236

> <r_qp_FISA>
   188.122

> <r_qp_PISA>
   202.958

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   818.124

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0190090

> <r_qp_ACxDN^.5/SA>
   0.0120460

> <r_qp_glob>
   0.8862810

> <r_qp_QPpolrz>
    25.957

> <r_qp_QPlogPC16>
     8.889

> <r_qp_QPlogPoct>
    13.419

> <r_qp_QPlogPw>
     9.774

> <r_qp_QPlogPo/w>
     1.002

> <r_qp_QPlogS>
    -2.403

> <r_qp_CIQPlogS>
    -3.611

> <r_qp_QPlogHERG>
    -4.340

> <r_qp_QPPCaco>
   162.907

> <r_qp_QPlogBB>
    -1.274

> <r_qp_QPPMDCK>
    69.591

> <r_qp_QPlogKp>
    -3.888

> <r_qp_IP(eV)>
     9.320

> <r_qp_EA(eV)>
     1.309

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.377

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    72.405

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   113.144

> <i_qp_#NandO>
6

> <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>
21

> <r_qp_Jm>
0.146599

$$$$
ZTF_UY_086_1
                    3D
 Structure written by MMmdl.
 32 35  0  0  1  0            999 V2000
    0.9870    0.5810   -0.1480 C   0  0  0  0  0  0
   -0.2490    1.2220   -0.0670 C   0  0  0  0  0  0
   -0.3110    2.3060   -0.0950 H   0  0  0  0  0  0
   -1.4080    0.4600    0.0530 C   0  0  0  0  0  0
   -2.5980    1.1230    0.1310 O   0  0  0  0  0  0
   -3.3170    0.4750    0.2100 H   0  0  0  0  0  0
   -1.3500   -0.9320    0.0930 C   0  0  0  0  0  0
   -2.2500   -1.5320    0.1870 H   0  0  0  0  0  0
   -0.1090   -1.5700    0.0110 C   0  0  0  0  0  0
   -0.0570   -2.6560    0.0420 H   0  0  0  0  0  0
    1.0580   -0.8080   -0.1090 C   0  0  0  0  0  0
    2.3730   -1.4580   -0.1930 C   0  0  0  0  0  0
    2.4640   -2.6810   -0.1790 O   0  0  0  0  0  0
    3.5600   -0.5680   -0.2900 C   0  0  0  0  0  0
    4.9380   -1.0890   -0.3700 C   0  0  0  0  0  0
    3.3240    0.7510   -0.3260 C   0  0  0  0  0  0
    4.0970    1.5050   -0.4160 H   0  0  0  0  0  0
    2.1000    1.3740   -0.2640 O   0  0  0  0  0  0
    5.2620   -2.1080   -1.2980 C   0  0  0  0  0  0
    4.4870   -2.5030   -1.9500 H   0  0  0  0  0  0
    6.5650   -2.6100   -1.3820 C   0  0  0  0  0  0
    6.8960   -3.5900   -2.2680 O   0  0  0  0  0  0
    6.0950   -3.8780   -2.7360 H   0  0  0  0  0  0
    7.5280   -2.0910   -0.5430 C   0  0  0  0  0  0
    7.2180   -1.1050    0.3630 C   0  0  0  0  0  0
    5.9430   -0.5870    0.4770 C   0  0  0  0  0  0
    5.7390    0.1820    1.2160 H   0  0  0  0  0  0
    8.8390   -2.4510   -0.4820 O   0  0  0  0  0  0
    9.3160   -1.5850    0.5660 C   0  0  0  0  0  0
   10.1230   -0.9600    0.1650 H   0  0  0  0  0  0
    9.7200   -2.2020    1.3760 H   0  0  0  0  0  0
    8.2930   -0.7250    1.1060 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 19  2  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 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
 24 28  1  0  0  0
 25 26  2  0  0  0
 25 32  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
M  END
> <s_m_entry_id>
397

> <s_m_entry_name>
CamMedNP_druglike.397

> <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>
   298.251

> <r_qp_dipole>
     4.614

> <r_qp_SASA>
   468.472

> <r_qp_FOSA>
    70.811

> <r_qp_FISA>
   145.234

> <r_qp_PISA>
   252.427

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   817.649

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0260410

> <r_qp_ACxDN^.5/SA>
   0.0166030

> <r_qp_glob>
   0.9026630

> <r_qp_QPpolrz>
    27.053

> <r_qp_QPlogPC16>
     9.267

> <r_qp_QPlogPoct>
    15.162

> <r_qp_QPlogPw>
    11.236

> <r_qp_QPlogPo/w>
     1.378

> <r_qp_QPlogS>
    -2.583

> <r_qp_CIQPlogS>
    -4.158

> <r_qp_QPlogHERG>
    -4.311

> <r_qp_QPPCaco>
   415.572

> <r_qp_QPlogBB>
    -0.806

> <r_qp_QPPMDCK>
   191.493

> <r_qp_QPlogKp>
    -3.019

> <r_qp_IP(eV)>
     8.852

> <r_qp_EA(eV)>
     0.694

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.256

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.883

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.480

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.745871

$$$$
LBS_UY_028
                    3D
 Structure written by MMmdl.
 32 35  0  0  1  0            999 V2000
    1.3030    0.5400   -0.2300 C   0  0  0  0  0  0
    0.1600    1.2650   -0.5740 C   0  0  0  0  0  0
    0.2280    2.2620   -0.9940 H   0  0  0  0  0  0
   -1.0660    0.6660   -0.3600 C   0  0  0  0  0  0
   -1.1820   -0.6000    0.1720 C   0  0  0  0  0  0
   -0.0650   -1.3310    0.5180 C   0  0  0  0  0  0
   -0.2040   -2.5860    1.0440 O   0  0  0  0  0  0
    0.7050   -2.9310    1.2230 H   0  0  0  0  0  0
    1.1900   -0.7470    0.3110 C   0  0  0  0  0  0
   -2.2760    1.2260   -0.6360 O   0  0  0  0  0  0
   -3.1680    0.1720   -0.2200 C   0  0  0  0  0  0
   -3.7760   -0.1320   -1.0800 H   0  0  0  0  0  0
   -3.8320    0.5620    0.5590 H   0  0  0  0  0  0
   -2.4820   -0.9860    0.2930 O   0  0  0  0  0  0
    2.4140   -1.4760    0.6590 C   0  0  0  0  0  0
    2.3060   -2.6060    1.1320 O   0  0  0  0  0  0
    3.7080   -0.7930    0.4220 C   0  0  0  0  0  0
    5.0030   -1.4280    0.7180 C   0  0  0  0  0  0
    3.6500    0.4360   -0.1100 C   0  0  0  0  0  0
    4.5210    1.0340   -0.3530 H   0  0  0  0  0  0
    2.5170    1.1400   -0.4470 O   0  0  0  0  0  0
    5.2830   -2.7220    0.2530 C   0  0  0  0  0  0
    4.5460   -3.2710   -0.3290 H   0  0  0  0  0  0
    6.5120   -3.3320    0.5280 C   0  0  0  0  0  0
    6.7000   -4.3330    0.1540 H   0  0  0  0  0  0
    7.4650   -2.6450    1.2740 C   0  0  0  0  0  0
    8.6760   -3.2020    1.5650 O   0  0  0  0  0  0
    8.6970   -4.1020    1.2020 H   0  0  0  0  0  0
    7.2070   -1.3650    1.7480 C   0  0  0  0  0  0
    7.9570   -0.8420    2.3350 H   0  0  0  0  0  0
    5.9790   -0.7580    1.4740 C   0  0  0  0  0  0
    5.7920    0.2400    1.8660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 15  1  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  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 22  2  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
 19 21  1  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
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
398

> <s_m_entry_name>
CamMedNP_druglike.398

> <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>
   298.251

> <r_qp_dipole>
     3.828

> <r_qp_SASA>
   464.382

> <r_qp_FOSA>
    70.817

> <r_qp_FISA>
   127.230

> <r_qp_PISA>
   266.335

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   812.435

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0180350

> <r_qp_ACxDN^.5/SA>
   0.0096900

> <r_qp_glob>
   0.9067380

> <r_qp_QPpolrz>
    26.977

> <r_qp_QPlogPC16>
     8.989

> <r_qp_QPlogPoct>
    12.974

> <r_qp_QPlogPw>
     8.749

> <r_qp_QPlogPo/w>
     1.965

> <r_qp_QPlogS>
    -2.740

> <r_qp_CIQPlogS>
    -4.558

> <r_qp_QPlogHERG>
    -4.311

> <r_qp_QPPCaco>
   615.713

> <r_qp_QPlogBB>
    -0.649

> <r_qp_QPPMDCK>
   292.882

> <r_qp_QPlogKp>
    -2.638

> <r_qp_IP(eV)>
     8.932

> <r_qp_EA(eV)>
     0.879

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.119

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.377

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.223

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
1.249678

$$$$
PTA_UDS_080
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.2830    0.2370   -0.6280 C   0  0  0  0  0  0
    0.1480    0.9030   -1.0990 C   0  0  0  0  0  0
    0.2340    1.9120   -1.4940 H   0  0  0  0  0  0
   -1.0990    0.2790   -1.0500 C   0  0  0  0  0  0
   -2.1830    0.9830   -1.5020 O   0  0  0  0  0  0
   -2.7610    1.7330   -0.4310 C   0  0  0  0  0  0
   -3.6470    2.2430   -0.8200 H   0  0  0  0  0  0
   -2.0650    2.4950   -0.0620 H   0  0  0  0  0  0
   -3.0790    1.0780    0.3880 H   0  0  0  0  0  0
   -1.2050   -1.0320   -0.5840 C   0  0  0  0  0  0
   -2.3600   -1.7730   -0.5060 O   0  0  0  0  0  0
   -3.2300   -1.6480   -1.6300 C   0  0  0  0  0  0
   -3.8130   -2.5710   -1.6980 H   0  0  0  0  0  0
   -2.6840   -1.5320   -2.5730 H   0  0  0  0  0  0
   -3.9350   -0.8260   -1.4770 H   0  0  0  0  0  0
   -0.0590   -1.6800   -0.0880 C   0  0  0  0  0  0
   -0.2220   -2.9510    0.4010 O   0  0  0  0  0  0
   -1.1770   -3.1450    0.3250 H   0  0  0  0  0  0
    1.1920   -1.0560   -0.1090 C   0  0  0  0  0  0
    2.4270   -1.6960    0.3880 C   0  0  0  0  0  0
    2.4350   -2.8220    0.8700 O   0  0  0  0  0  0
    3.6840   -0.9040    0.2870 C   0  0  0  0  0  0
    4.9910   -1.4320    0.7230 C   0  0  0  0  0  0
    3.5980    0.3180   -0.2500 C   0  0  0  0  0  0
    4.4450    0.9800   -0.3960 H   0  0  0  0  0  0
    2.4620    0.9330   -0.7070 O   0  0  0  0  0  0
    5.4430   -2.6780    0.2620 C   0  0  0  0  0  0
    4.8290   -3.2710   -0.4130 H   0  0  0  0  0  0
    6.6850   -3.1820    0.6640 C   0  0  0  0  0  0
    7.0080   -4.1490    0.2910 H   0  0  0  0  0  0
    7.4770   -2.4380    1.5320 C   0  0  0  0  0  0
    8.6950   -2.8910    1.9490 O   0  0  0  0  0  0
    8.8380   -3.7750    1.5740 H   0  0  0  0  0  0
    7.0460   -1.2040    2.0050 C   0  0  0  0  0  0
    7.6710   -0.6360    2.6880 H   0  0  0  0  0  0
    5.8060   -0.7020    1.6040 C   0  0  0  0  0  0
    5.4800    0.2590    1.9950 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 26  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 19  2  0  0  0
 17 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
 23 27  2  0  0  0
 23 36  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
399

> <s_m_entry_name>
CamMedNP_druglike.399

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   314.294

> <r_qp_dipole>
     4.526

> <r_qp_SASA>
   531.037

> <r_qp_FOSA>
   162.861

> <r_qp_FISA>
   126.838

> <r_qp_PISA>
   241.338

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   926.679

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0221080

> <r_qp_ACxDN^.5/SA>
   0.0084740

> <r_qp_glob>
   0.8656180

> <r_qp_QPpolrz>
    30.026

> <r_qp_QPlogPC16>
     9.677

> <r_qp_QPlogPoct>
    13.904

> <r_qp_QPlogPw>
     8.296

> <r_qp_QPlogPo/w>
     2.657

> <r_qp_QPlogS>
    -3.701

> <r_qp_CIQPlogS>
    -4.765

> <r_qp_QPlogHERG>
    -4.857

> <r_qp_QPPCaco>
   621.012

> <r_qp_QPlogBB>
    -0.866

> <r_qp_QPPMDCK>
   295.608

> <r_qp_QPlogKp>
    -2.527

> <r_qp_IP(eV)>
     8.837

> <r_qp_EA(eV)>
     0.668

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.075

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.492

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.661

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.259907

$$$$
PTA_UDS_174
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    2.0210   -0.7670    1.1060 C   0  0  0  0  0  0
    2.8660   -0.2640    1.5640 H   0  0  0  0  0  0
    0.9160    0.0480    1.1910 O   0  0  0  0  0  0
   -0.2640   -0.4230    0.6800 C   0  0  0  0  0  0
   -0.3810   -1.6770    0.0960 C   0  0  0  0  0  0
    0.8120   -2.5290    0.0120 C   0  0  0  0  0  0
    0.7020   -3.6360   -0.5110 O   0  0  0  0  0  0
    2.0790   -1.9910    0.5620 C   0  0  0  0  0  0
   -1.3760    0.4130    0.7560 C   0  0  0  0  0  0
   -1.2840    1.3980    1.2080 H   0  0  0  0  0  0
   -2.6120    0.0010    0.2400 C   0  0  0  0  0  0
   -2.7470   -1.2870   -0.3050 C   0  0  0  0  0  0
   -3.9780   -1.6860   -0.7610 O   0  0  0  0  0  0
   -4.4440   -2.8830   -0.1410 C   0  0  0  0  0  0
   -5.5360   -2.8220   -0.0830 H   0  0  0  0  0  0
   -4.0640   -3.0110    0.8790 H   0  0  0  0  0  0
   -4.1950   -3.7510   -0.7580 H   0  0  0  0  0  0
   -1.6160   -2.1130   -0.4020 C   0  0  0  0  0  0
   -1.7280   -3.3470   -0.9990 O   0  0  0  0  0  0
   -0.8350   -3.7720   -0.9790 H   0  0  0  0  0  0
   -3.6130    0.9260    0.3930 O   0  0  0  0  0  0
   -4.5420    1.0180   -0.6830 C   0  0  0  0  0  0
   -4.9490    2.0340   -0.6810 H   0  0  0  0  0  0
   -5.3780    0.3310   -0.5250 H   0  0  0  0  0  0
   -4.0700    0.8550   -1.6590 H   0  0  0  0  0  0
    3.3410   -2.7510    0.5580 C   0  0  0  0  0  0
    4.5260   -2.1790    0.0650 C   0  0  0  0  0  0
    4.5250   -1.1710   -0.3450 H   0  0  0  0  0  0
    5.7290   -2.8930    0.0830 C   0  0  0  0  0  0
    6.6290   -2.4240   -0.3030 H   0  0  0  0  0  0
    5.7500   -4.1860    0.5940 C   0  0  0  0  0  0
    6.9020   -4.9160    0.6420 O   0  0  0  0  0  0
    7.6290   -4.3820    0.2800 H   0  0  0  0  0  0
    4.5870   -4.7760    1.0760 C   0  0  0  0  0  0
    4.6130   -5.7890    1.4670 H   0  0  0  0  0  0
    3.3850   -4.0620    1.0560 C   0  0  0  0  0  0
    2.4850   -4.5400    1.4380 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  8  2  0  0  0
  3  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  2  0  0  0
  6  8  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 18  2  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
 19 20  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
 26 27  2  0  0  0
 26 36  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
400

> <s_m_entry_name>
CamMedNP_druglike.400

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   314.294

> <r_qp_dipole>
     4.301

> <r_qp_SASA>
   530.634

> <r_qp_FOSA>
   166.339

> <r_qp_FISA>
   114.035

> <r_qp_PISA>
   250.259

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   923.992

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0200200

> <r_qp_ACxDN^.5/SA>
   0.0084800

> <r_qp_glob>
   0.8646010

> <r_qp_QPpolrz>
    30.004

> <r_qp_QPlogPC16>
     9.619

> <r_qp_QPlogPoct>
    13.814

> <r_qp_QPlogPw>
     8.268

> <r_qp_QPlogPo/w>
     2.707

> <r_qp_QPlogS>
    -3.703

> <r_qp_CIQPlogS>
    -4.765

> <r_qp_QPlogHERG>
    -4.916

> <r_qp_QPPCaco>
   821.308

> <r_qp_QPlogBB>
    -0.755

> <r_qp_QPPMDCK>
   399.891

> <r_qp_QPlogKp>
    -2.260

> <r_qp_IP(eV)>
     8.952

> <r_qp_EA(eV)>
     0.816

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.067

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.960

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.736

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.488875

$$$$
UB_AYI_018
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    0.2510   -0.0980   -0.4740 C   0  0  2  0  0  0
    0.0340   -0.7360   -1.3410 H   0  0  0  0  0  0
   -1.1060    0.3840    0.1570 C   0  0  1  0  0  0
   -2.1700    0.6310   -0.9440 C   0  0  0  0  0  0
   -1.6820    0.8030   -1.9080 H   0  0  0  0  0  0
   -3.0580    1.8030   -0.6040 C   0  0  0  0  0  0
   -3.6060    1.6920    0.3330 H   0  0  0  0  0  0
   -3.1960    2.9390   -1.3210 C   0  0  0  0  0  0
   -2.5290    3.2320   -2.6060 C   0  0  2  0  0  0
   -1.4870    3.5140   -2.5000 H   0  0  0  0  0  0
   -3.2290    3.8290   -3.7170 O   0  0  0  0  0  0
   -2.9180    2.4400   -3.8350 C   0  0  0  0  0  0
   -3.7410    1.7400   -3.7790 H   0  0  0  0  0  0
   -2.1380    2.1610   -4.5320 H   0  0  0  0  0  0
   -2.8000   -0.2570   -1.0780 H   0  0  0  0  0  0
   -0.9080    1.3360    0.6710 H   0  0  0  0  0  0
   -1.5830   -0.5940    1.2110 C   0  0  1  0  0  0
   -1.8570   -0.1050    2.6220 C   0  0  0  0  0  0
   -1.6760    0.9340    2.8680 H   0  0  0  0  0  0
   -1.7220   -0.7890    3.4500 H   0  0  0  0  0  0
   -2.9140   -0.3870    1.7000 O   0  0  0  0  0  0
   -1.2240   -2.0200    0.9900 C   0  0  0  0  0  0
   -1.6330   -2.3510    0.0260 H   0  0  0  0  0  0
   -1.6830   -2.6800    1.7380 H   0  0  0  0  0  0
    0.2970   -2.2040    1.0190 C   0  0  1  0  0  0
    0.5580   -3.3690    0.2460 O   0  0  0  0  0  0
    1.2030   -3.9130    0.7310 H   0  0  0  0  0  0
    0.5990   -2.4170    2.0530 H   0  0  0  0  0  0
    1.0930   -0.9460    0.5340 C   0  0  1  0  0  0
    1.1760   -0.3050    1.4270 H   0  0  0  0  0  0
    2.5780   -1.2000    0.0610 C   0  0  0  0  0  0
    2.6930   -2.1480   -1.1580 C   0  0  0  0  0  0
    3.6700   -2.0600   -1.6470 H   0  0  0  0  0  0
    1.9310   -1.9420   -1.9150 H   0  0  0  0  0  0
    2.6090   -3.2020   -0.8770 H   0  0  0  0  0  0
    3.3910   -1.8250    1.2190 C   0  0  0  0  0  0
    3.4100   -1.1600    2.0900 H   0  0  0  0  0  0
    4.4280   -2.0210    0.9250 H   0  0  0  0  0  0
    2.9720   -2.7820    1.5430 H   0  0  0  0  0  0
    3.2100    0.1800   -0.3000 C   0  0  1  0  0  0
    4.5590    0.0560   -0.7440 O   0  0  0  0  0  0
    5.1080   -0.1670    0.0260 H   0  0  0  0  0  0
    3.2260    0.8260    0.5880 H   0  0  0  0  0  0
    2.4330    0.8880   -1.4040 C   0  0  0  0  0  0
    2.4510    0.3070   -2.3340 H   0  0  0  0  0  0
    2.9260    1.8370   -1.6500 H   0  0  0  0  0  0
    1.0060    1.1550   -0.9700 C   0  0  0  0  0  0
    0.4640    1.6180   -1.8030 H   0  0  0  0  0  0
    1.0360    1.9070   -0.1700 H   0  0  0  0  0  0
   -4.0670    3.9650   -0.6610 C   0  0  0  0  0  0
   -4.9260    3.7310    0.1790 O   0  0  0  0  0  0
   -3.7290    5.2010   -1.1200 O   0  0  0  0  0  0
   -4.4980    6.2700   -0.5650 C   0  0  0  0  0  0
   -4.1550    7.2040   -1.0170 H   0  0  0  0  0  0
   -4.3440    6.3290    0.5170 H   0  0  0  0  0  0
   -5.5590    6.1390   -0.7990 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 29  1  0  0  0
  1 47  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 17 18  1  0  0  0
 17 21  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
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  2  0  0  0
 50 52  1  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
M  END
> <s_m_entry_id>
401

> <s_m_entry_name>
CamMedNP_druglike.401

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   366.453

> <r_qp_dipole>
     8.339

> <r_qp_SASA>
   592.169

> <r_qp_FOSA>
   475.886

> <r_qp_FISA>
   111.262

> <r_qp_PISA>
     5.022

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.588

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     9.400

> <r_qp_dip^2/V>
   0.0617190

> <r_qp_ACxDN^.5/SA>
   0.0224490

> <r_qp_glob>
   0.8842250

> <r_qp_QPpolrz>
    35.127

> <r_qp_QPlogPC16>
    10.055

> <r_qp_QPlogPoct>
    19.966

> <r_qp_QPlogPw>
    12.800

> <r_qp_QPlogPo/w>
     1.699

> <r_qp_QPlogS>
    -2.981

> <r_qp_CIQPlogS>
    -2.670

> <r_qp_QPlogHERG>
    -3.429

> <r_qp_QPPCaco>
   872.583

> <r_qp_QPlogBB>
    -0.747

> <r_qp_QPPMDCK>
   426.942

> <r_qp_QPlogKp>
    -2.976

> <r_qp_IP(eV)>
    10.338

> <r_qp_EA(eV)>
     0.115

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.277

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.529

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.779

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
6

> <i_qp_#in56>
9

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.404346

$$$$
JCN_UD_015
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    1.2710    1.0390    0.6160 C   0  0  2  0  0  0
    0.6830    1.6260   -0.1050 H   0  0  0  0  0  0
    0.5510    1.1690    1.9680 C   0  0  2  0  0  0
    1.2690    0.5120    2.9990 O   0  0  0  0  0  0
    2.1630    0.8920    3.0230 H   0  0  0  0  0  0
   -0.8420    0.5640    1.9450 C   0  0  0  0  0  0
   -1.4960    1.1620    1.3000 H   0  0  0  0  0  0
   -1.2770    0.6030    2.9510 H   0  0  0  0  0  0
   -0.7980   -0.8830    1.4660 C   0  0  0  0  0  0
   -1.8330   -1.2470    1.4280 H   0  0  0  0  0  0
   -0.2700   -1.5020    2.2000 H   0  0  0  0  0  0
   -0.1390   -1.0240    0.0740 C   0  0  2  0  0  0
    1.3280   -0.4240    0.0870 C   0  0  2  0  0  0
    1.6290   -0.3140   -0.9650 H   0  0  0  0  0  0
    0.4830    2.2250    2.2540 H   0  0  0  0  0  0
   -0.9990   -0.2150   -0.8020 O   0  0  0  0  0  0
   -0.2990   -2.4930   -0.3480 C   0  0  0  0  0  0
    0.1880   -2.7030   -1.3040 H   0  0  0  0  0  0
   -1.3580   -2.7380   -0.4920 H   0  0  0  0  0  0
    0.0950   -3.1820    0.4060 H   0  0  0  0  0  0
    2.6690    1.6710    0.6280 C   0  0  0  0  0  0
    2.5860    2.7270    0.9140 H   0  0  0  0  0  0
    3.0650    1.6480   -0.3950 H   0  0  0  0  0  0
    3.6530    0.9620    1.5490 C   0  0  2  0  0  0
    4.6670    1.2740    1.2700 H   0  0  0  0  0  0
    3.5600   -0.5620    1.5640 C   0  0  2  0  0  0
    4.5130   -0.8910    1.1160 H   0  0  0  0  0  0
    2.4910   -1.2310    0.6940 C   0  0  0  0  0  0
    2.7870   -2.4720    0.2560 C   0  0  0  0  0  0
    3.6660   -3.0060    0.6080 H   0  0  0  0  0  0
    2.2120   -2.9900   -0.5000 H   0  0  0  0  0  0
   -0.8220   -0.1750   -2.1470 C   0  0  0  0  0  0
   -1.8610    0.6880   -2.7650 C   0  0  0  0  0  0
   -1.6180    1.1520   -4.0020 C   0  0  0  0  0  0
   -2.3330    1.7840   -4.5190 H   0  0  0  0  0  0
   -0.7060    0.9060   -4.5400 H   0  0  0  0  0  0
   -3.1080    1.0080   -2.0040 C   0  0  0  0  0  0
   -3.8560   -0.1850   -1.8080 O   0  0  0  0  0  0
   -4.6760    0.0660   -1.3490 H   0  0  0  0  0  0
   -3.7400    1.7150   -2.5520 H   0  0  0  0  0  0
   -2.8790    1.4540   -1.0310 H   0  0  0  0  0  0
    0.0630   -0.7350   -2.7780 O   0  0  0  0  0  0
    3.4670    1.4140    2.8940 O   0  0  0  0  0  0
    3.4770    0.3750    3.7690 C   0  0  0  0  0  0
    3.3710    0.5100    4.9790 O   0  0  0  0  0  0
    3.6490   -0.9340    3.0510 C   0  0  1  0  0  0
    2.6690   -1.9710    3.5780 C   0  0  0  0  0  0
    2.8270   -2.1370    4.6500 H   0  0  0  0  0  0
    2.7990   -2.9370    3.0800 H   0  0  0  0  0  0
    1.6320   -1.6480    3.4600 H   0  0  0  0  0  0
    4.6720   -1.2710    3.2660 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 21  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 15  1  0  0  0
  4  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 16  1  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 16 32  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 43  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 46  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 33  1  0  0  0
 32 42  2  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 43 44  1  0  0  0
 44 45  2  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
M  END
> <s_m_entry_id>
402

> <s_m_entry_name>
CamMedNP_druglike.402

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   350.411

> <r_qp_dipole>
     4.540

> <r_qp_SASA>
   529.168

> <r_qp_FOSA>
   355.348

> <r_qp_FISA>
   128.139

> <r_qp_PISA>
    45.680

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1026.596

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0200740

> <r_qp_ACxDN^.5/SA>
   0.0139840

> <r_qp_glob>
   0.9300460

> <r_qp_QPpolrz>
    32.156

> <r_qp_QPlogPC16>
     9.553

> <r_qp_QPlogPoct>
    16.101

> <r_qp_QPlogPw>
     9.825

> <r_qp_QPlogPo/w>
     1.876

> <r_qp_QPlogS>
    -2.553

> <r_qp_CIQPlogS>
    -3.526

> <r_qp_QPlogHERG>
    -2.882

> <r_qp_QPPCaco>
   603.609

> <r_qp_QPlogBB>
    -0.725

> <r_qp_QPPMDCK>
   286.664

> <r_qp_QPlogKp>
    -3.240

> <r_qp_IP(eV)>
     9.984

> <r_qp_EA(eV)>
     0.113

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.172

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.700

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.399

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.564791

$$$$
UB_AYI_003
                    3D
 Structure written by MMmdl.
 52 56  0  0  1  0            999 V2000
    0.5780    0.1780    0.0150 C   0  0  0  0  0  0
   -0.6470    0.7870    0.2750 C   0  0  0  0  0  0
   -0.7060    1.6950    0.8680 H   0  0  0  0  0  0
   -1.8110    0.2140   -0.2440 C   0  0  0  0  0  0
   -2.7760    0.6770   -0.0490 H   0  0  0  0  0  0
   -1.7430   -0.9510   -1.0170 C   0  0  0  0  0  0
   -2.6550   -1.3870   -1.4180 H   0  0  0  0  0  0
   -0.4730   -2.4530   -1.8890 H   0  0  0  0  0  0
   -0.5100   -1.5550   -1.2820 C   0  0  0  0  0  0
    0.6370   -0.9800   -0.7560 C   0  0  0  0  0  0
    1.9640   -1.3900   -0.9080 N   0  0  0  0  0  0
    2.8660   -0.4860   -0.1550 C   0  0  2  0  0  0
    3.3000   -1.1180    0.6330 H   0  0  0  0  0  0
    1.9580    0.6150    0.4870 C   0  0  1  0  0  0
    3.2390    1.1960    2.7020 C   0  0  0  0  0  0
    4.4400    0.8520    1.9470 N   0  0  0  0  0  0
    5.3890    0.0690    2.7340 C   0  0  0  0  0  0
    6.2350   -0.2560    2.1190 H   0  0  0  0  0  0
    4.9120   -0.8430    3.1110 H   0  0  0  0  0  0
    5.7780    0.6340    3.5890 H   0  0  0  0  0  0
    5.0750    2.0070    1.3070 C   0  0  0  0  0  0
    4.4000    2.8640    1.2100 H   0  0  0  0  0  0
    5.8800    2.3970    1.9450 H   0  0  0  0  0  0
    3.2930    0.8490    3.7430 H   0  0  0  0  0  0
    3.0920    2.2800    2.7800 H   0  0  0  0  0  0
    1.9350   -0.4940    2.3680 H   0  0  0  0  0  0
    1.1250    1.0500    2.4730 H   0  0  0  0  0  0
    2.4220   -2.4740   -1.6390 C   0  0  0  0  0  0
    1.7220   -3.3610   -2.1240 O   0  0  0  0  0  0
    3.9380   -2.5000   -1.8130 C   0  0  0  0  0  0
    4.1500   -2.9960   -2.7670 H   0  0  0  0  0  0
    4.3940   -3.0850   -1.0080 H   0  0  0  0  0  0
    7.1980    0.8010   -2.5150 O   0  0  0  0  0  0
    7.9060    0.5650   -3.1450 H   0  0  0  0  0  0
    4.4560    1.3350   -1.1470 C   0  0  2  0  0  0
    4.9520    1.6000   -2.4700 O   0  0  0  0  0  0
    5.8540    1.2030   -2.5300 H   0  0  0  0  0  0
    7.4960    1.9560    0.6100 H   0  0  0  0  0  0
    7.8470    1.3810   -1.3970 C   0  0  0  0  0  0
    8.6120    0.6790   -1.0500 H   0  0  0  0  0  0
    6.9080    1.6790   -0.2680 C   0  0  0  0  0  0
    8.3410    2.3030   -1.7180 H   0  0  0  0  0  0
    5.5600    1.6500   -0.0990 C   0  0  0  0  0  0
    4.5050   -1.1090   -1.8550 C   0  0  0  0  0  0
    5.3240   -0.9380   -2.5460 H   0  0  0  0  0  0
    3.9970   -0.1130   -1.0950 C   0  0  0  0  0  0
    3.2200    2.2490   -1.1240 C   0  0  0  0  0  0
    3.5400    3.2990   -1.1120 H   0  0  0  0  0  0
    2.2620    2.0300    0.0160 C   0  0  0  0  0  0
    2.0060    0.5540    2.0440 C   0  0  0  0  0  0
    2.6340    2.1280   -2.0470 H   0  0  0  0  0  0
    1.6880    3.0030    0.5180 O   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  9  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 46  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 25  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 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
 21 23  1  0  0  0
 21 43  1  0  0  0
 26 50  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 44  1  0  0  0
 33 34  1  0  0  0
 33 39  1  0  0  0
 35 36  1  0  0  0
 35 43  1  0  0  0
 35 46  1  0  0  0
 35 47  1  0  0  0
 36 37  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 41 43  2  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 51  1  0  0  0
 49 52  2  0  0  0
M  END
> <s_m_entry_id>
403

> <s_m_entry_name>
CamMedNP_druglike.403

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   380.443

> <r_qp_dipole>
     9.147

> <r_qp_SASA>
   558.942

> <r_qp_FOSA>
   283.496

> <r_qp_FISA>
   115.803

> <r_qp_PISA>
   159.643

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1085.293

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     9.450

> <r_qp_dip^2/V>
   0.0770860

> <r_qp_ACxDN^.5/SA>
   0.0239100

> <r_qp_glob>
   0.9137540

> <r_qp_QPpolrz>
    36.878

> <r_qp_QPlogPC16>
    10.926

> <r_qp_QPlogPoct>
    21.266

> <r_qp_QPlogPw>
    14.513

> <r_qp_QPlogPo/w>
     1.093

> <r_qp_QPlogS>
    -1.740

> <r_qp_CIQPlogS>
    -2.612

> <r_qp_QPlogHERG>
    -4.415

> <r_qp_QPPCaco>
   197.080

> <r_qp_QPlogBB>
    -0.143

> <r_qp_QPPMDCK>
    94.585

> <r_qp_QPlogKp>
    -4.866

> <r_qp_IP(eV)>
     8.490

> <r_qp_EA(eV)>
    -0.185

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.219

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    74.413

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.489

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.094247

$$$$
ZTF_UY_188
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.2210    0.7090    0.1270 C   0  0  0  0  0  0
   -0.0080    1.3420    0.0300 C   0  0  0  0  0  0
   -0.1860    2.8290    0.1040 C   0  0  0  0  0  0
    0.1500    3.2120    1.0720 H   0  0  0  0  0  0
   -1.2440    3.0980   -0.0020 H   0  0  0  0  0  0
    0.3560    3.3240   -0.7080 H   0  0  0  0  0  0
   -1.1590    0.6450   -0.1430 N   0  0  0  0  0  0
   -1.0830   -0.6880   -0.2210 C   0  0  0  0  0  0
   -2.2450   -1.3880   -0.3970 N   0  0  0  0  0  0
   -2.1980   -2.3900   -0.4580 H   0  0  0  0  0  0
   -3.1060   -0.8710   -0.4600 H   0  0  0  0  0  0
    0.0580   -1.3770   -0.1370 N   0  0  0  0  0  0
    1.1950   -0.6680    0.0380 C   0  0  0  0  0  0
    2.4340   -1.4470    0.1230 C   0  0  0  0  0  0
    3.5860   -0.7740    0.2650 C   0  0  0  0  0  0
    3.6140    0.6370    0.3640 O   0  0  0  0  0  0
    2.4880    1.4100    0.3110 C   0  0  0  0  0  0
    2.5540    2.6290    0.4120 O   0  0  0  0  0  0
    2.3610   -2.9480    0.0520 C   0  0  0  0  0  0
    2.0980   -3.2480   -0.9710 H   0  0  0  0  0  0
    1.5590   -3.3310    0.6960 H   0  0  0  0  0  0
    3.6610   -3.6410    0.4740 C   0  0  1  0  0  0
    3.6680   -4.9860    0.0020 O   0  0  0  0  0  0
    2.9130   -5.4460    0.4080 H   0  0  0  0  0  0
    3.7340   -3.6770    1.5670 H   0  0  0  0  0  0
    4.8760   -2.9200   -0.1070 C   0  0  0  0  0  0
    4.8270   -2.9870   -1.2040 H   0  0  0  0  0  0
    5.7920   -3.4590    0.1680 H   0  0  0  0  0  0
    4.9560   -1.4380    0.3360 C   0  0  0  0  0  0
    5.9580   -0.7220   -0.5920 C   0  0  0  0  0  0
    6.1310    0.3150   -0.2830 H   0  0  0  0  0  0
    5.5970   -0.7020   -1.6280 H   0  0  0  0  0  0
    6.9300   -1.2290   -0.5870 H   0  0  0  0  0  0
    5.4760   -1.3470    1.7840 C   0  0  0  0  0  0
    4.7850   -1.8110    2.4970 H   0  0  0  0  0  0
    5.6120   -0.3050    2.0960 H   0  0  0  0  0  0
    6.4450   -1.8480    1.8870 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  7  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
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 17 18  2  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
 22 26  1  0  0  0
 23 24  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 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
M  END
> <s_m_entry_id>
404

> <s_m_entry_name>
CamMedNP_druglike.404

> <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>
-2

> <r_qp_mol_MW>
   275.307

> <r_qp_dipole>
     5.513

> <r_qp_SASA>
   500.507

> <r_qp_FOSA>
   285.944

> <r_qp_FISA>
   182.877

> <r_qp_PISA>
    31.685

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   866.525

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.700

> <r_qp_dip^2/V>
   0.0350710

> <r_qp_ACxDN^.5/SA>
   0.0231860

> <r_qp_glob>
   0.8782320

> <r_qp_QPpolrz>
    27.543

> <r_qp_QPlogPC16>
     8.526

> <r_qp_QPlogPoct>
    17.368

> <r_qp_QPlogPw>
    12.935

> <r_qp_QPlogPo/w>
     0.586

> <r_qp_QPlogS>
    -2.981

> <r_qp_CIQPlogS>
    -2.808

> <r_qp_QPlogHERG>
    -3.653

> <r_qp_QPPCaco>
   182.675

> <r_qp_QPlogBB>
    -1.138

> <r_qp_QPPMDCK>
    78.761

> <r_qp_QPlogKp>
    -4.586

> <r_qp_IP(eV)>
     9.197

> <r_qp_EA(eV)>
     0.809

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.292

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    70.854

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.561

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.007457

$$$$
JFA_UY_112_1
                    3D
 Structure written by MMmdl.
 39 43  0  0  1  0            999 V2000
    0.7560    0.7410    0.0770 C   0  0  1  0  0  0
    1.9180    0.2040   -0.5760 O   0  0  0  0  0  0
   -0.3240    1.1850   -1.0020 C   0  0  1  0  0  0
    0.2300    1.1110   -2.4460 C   0  0  0  0  0  0
   -0.4970    1.4860   -3.1760 H   0  0  0  0  0  0
    0.4820    0.0840   -2.7280 H   0  0  0  0  0  0
    1.1280    1.7280   -2.5660 H   0  0  0  0  0  0
   -1.7100    0.4980   -0.8660 C   0  0  2  0  0  0
   -1.8150   -0.6090    0.2160 C   0  0  1  0  0  0
   -2.1470   -0.0300   -2.1080 O   0  0  0  0  0  0
   -3.0890    0.2170   -2.1240 H   0  0  0  0  0  0
   -0.5530   -1.4540    0.4140 C   0  0  2  0  0  0
   -0.7940   -2.1760    1.2160 H   0  0  0  0  0  0
    0.3160   -0.3610    1.0600 C   0  0  2  0  0  0
    1.1640   -0.8060    1.5920 H   0  0  0  0  0  0
   -2.6980   -1.2380    0.0580 H   0  0  0  0  0  0
   -1.9420    0.0100    1.5200 O   0  0  0  0  0  0
    0.0500   -2.3260   -0.6680 C   0  0  0  0  0  0
   -0.5600   -2.6460   -1.8200 C   0  0  0  0  0  0
   -0.0920   -3.3130   -2.5390 H   0  0  0  0  0  0
   -1.5460   -2.2890   -2.0860 H   0  0  0  0  0  0
    2.1680   -2.2410   -0.2250 H   0  0  0  0  0  0
    1.3700   -2.9780   -0.3300 C   0  0  0  0  0  0
    1.6870   -3.6920   -1.0980 H   0  0  0  0  0  0
    1.2850   -3.5300    0.6120 H   0  0  0  0  0  0
    1.2170    2.0170    0.7460 C   0  0  2  0  0  0
    2.2680    2.1090    0.9670 H   0  0  0  0  0  0
    0.2910    2.7170    1.5790 O   0  0  0  0  0  0
    0.4130    3.1630    0.2340 C   0  0  2  0  0  0
    0.8630    4.1180    0.0210 H   0  0  0  0  0  0
   -0.6390    2.6760   -0.7040 C   0  0  2  0  0  0
   -0.6180    3.2790   -1.6200 H   0  0  0  0  0  0
   -2.0430    2.6960   -0.1410 C   0  0  0  0  0  0
   -2.6070    3.5660   -0.4920 H   0  0  0  0  0  0
   -2.0840    2.7070    0.9520 H   0  0  0  0  0  0
   -2.6900    1.5120   -0.5980 O   0  0  0  0  0  0
    2.3720    0.9110   -1.0660 H   0  0  0  0  0  0
   -0.6930    0.1280    2.0660 C   0  0  0  0  0  0
   -0.4630    0.5270    3.1940 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 14  1  0  0  0
  1 26  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 31  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  1  0  0  0
  8 36  1  0  0  0
  9 12  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
 10 11  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 38  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 22 23  1  0  0  0
 23 24  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
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 38 39  2  0  0  0
M  END
> <s_m_entry_id>
405

> <s_m_entry_name>
CamMedNP_druglike.405

> <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>
3

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   294.304

> <r_qp_dipole>
     6.751

> <r_qp_SASA>
   410.539

> <r_qp_FOSA>
   302.692

> <r_qp_FISA>
    86.362

> <r_qp_PISA>
    21.485

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   775.593

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0587630

> <r_qp_ACxDN^.5/SA>
   0.0249750

> <r_qp_glob>
   0.9944130

> <r_qp_QPpolrz>
    23.164

> <r_qp_QPlogPC16>
     7.593

> <r_qp_QPlogPoct>
    14.724

> <r_qp_QPlogPw>
    10.849

> <r_qp_QPlogPo/w>
     0.760

> <r_qp_QPlogS>
    -1.406

> <r_qp_CIQPlogS>
    -2.414

> <r_qp_QPlogHERG>
    -1.725

> <r_qp_QPPCaco>
  1502.912

> <r_qp_QPlogBB>
    -0.200

> <r_qp_QPPMDCK>
   768.412

> <r_qp_QPlogKp>
    -2.747

> <r_qp_IP(eV)>
     9.916

> <r_qp_EA(eV)>
    -0.913

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.483

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.256

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.536

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
3

> <i_qp_#in56>
11

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
20.687061

$$$$
PTA_UDS_046
                    3D
 Structure written by MMmdl.
 39 43  0  0  1  0            999 V2000
    0.5990    0.8470    0.0990 C   0  0  2  0  0  0
    0.5340    1.3530   -0.8720 H   0  0  0  0  0  0
   -0.7100    1.0260    0.8290 C   0  0  0  0  0  0
   -1.2630    1.8980    0.4670 H   0  0  0  0  0  0
   -0.5850    1.1480    1.9100 H   0  0  0  0  0  0
   -1.4790   -0.1470    0.5780 O   0  0  0  0  0  0
   -0.5950   -1.2600    0.3710 C   0  0  1  0  0  0
   -1.2170   -1.9660   -0.6880 O   0  0  0  0  0  0
   -2.0860   -1.5260   -0.7500 H   0  0  0  0  0  0
    0.7860   -0.6930   -0.0630 C   0  0  1  0  0  0
    1.0980   -0.9680   -1.5540 C   0  0  0  0  0  0
    0.3140   -0.5660   -2.2060 H   0  0  0  0  0  0
    1.1740   -2.0410   -1.7600 H   0  0  0  0  0  0
    2.0390   -0.4980   -1.8610 H   0  0  0  0  0  0
    1.7840    1.3550    0.8460 C   0  0  2  0  0  0
    1.6720    2.2540    1.4290 H   0  0  0  0  0  0
    3.0350    1.0960    0.2000 O   0  0  0  0  0  0
    2.6420    0.2280    1.2760 C   0  0  2  0  0  0
    3.2310    0.2510    2.1780 H   0  0  0  0  0  0
    2.0050   -1.0880    0.8820 C   0  0  2  0  0  0
    3.0170   -1.8150    0.1800 O   0  0  0  0  0  0
    2.6110   -2.5740   -0.2710 H   0  0  0  0  0  0
   -0.6080   -2.1510    1.6450 C   0  0  2  0  0  0
   -1.5380   -2.7250    1.7220 H   0  0  0  0  0  0
   -0.5130   -1.2970    2.8120 O   0  0  0  0  0  0
    0.6200   -3.0400    1.8510 C   0  0  1  0  0  0
    1.0370   -4.1520    0.9130 C   0  0  0  0  0  0
    0.3210   -4.5920   -0.1330 C   0  0  0  0  0  0
    0.6600   -5.4280   -0.7400 H   0  0  0  0  0  0
   -0.6380   -4.1760   -0.4110 H   0  0  0  0  0  0
    2.3030   -4.8860    1.2970 C   0  0  0  0  0  0
    3.1740   -4.2260    1.2590 H   0  0  0  0  0  0
    2.5080   -5.7340    0.6330 H   0  0  0  0  0  0
    2.2150   -5.2810    2.3140 H   0  0  0  0  0  0
    0.4560   -3.5590    2.8120 H   0  0  0  0  0  0
    1.6310   -1.9190    2.1250 C   0  0  2  0  0  0
    2.5120   -2.3100    2.6470 H   0  0  0  0  0  0
    0.8110   -1.0940    3.0840 C   0  0  0  0  0  0
    1.2370   -0.3330    3.9350 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  1 15  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
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 20  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
 15 18  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 35  1  0  0  0
 26 36  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  2  0  0  0
M  END
> <s_m_entry_id>
406

> <s_m_entry_name>
CamMedNP_druglike.406

> <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>
3

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   294.304

> <r_qp_dipole>
     4.429

> <r_qp_SASA>
   389.728

> <r_qp_FOSA>
   283.526

> <r_qp_FISA>
    84.152

> <r_qp_PISA>
    22.050

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   763.568

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0256850

> <r_qp_ACxDN^.5/SA>
   0.0160370

> <r_qp_glob>
   1.0366580

> <r_qp_QPpolrz>
    22.688

> <r_qp_QPlogPC16>
     7.674

> <r_qp_QPlogPoct>
    12.177

> <r_qp_QPlogPw>
     8.338

> <r_qp_QPlogPo/w>
     1.088

> <r_qp_QPlogS>
    -1.043

> <r_qp_CIQPlogS>
    -2.751

> <r_qp_QPlogHERG>
    -1.044

> <r_qp_QPPCaco>
  1577.205

> <r_qp_QPlogBB>
    -0.139

> <r_qp_QPPMDCK>
   809.550

> <r_qp_QPlogKp>
    -2.705

> <r_qp_IP(eV)>
    10.347

> <r_qp_EA(eV)>
    -0.496

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.454

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.551

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.798

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
3

> <i_qp_#in56>
11

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
52.601588

$$$$
JCN_UD_001
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.6280    0.3480   -0.5130 C   0  0  1  0  0  0
    1.6170    0.9200    0.4260 H   0  0  0  0  0  0
    2.7460    0.9230   -1.3320 C   0  0  0  0  0  0
    0.4540    0.7770   -1.4000 C   0  0  1  0  0  0
   -0.8820    0.8660   -0.6460 C   0  0  2  0  0  0
   -0.7490    1.3420    0.3330 H   0  0  0  0  0  0
   -1.6200   -0.4830   -0.4880 C   0  0  2  0  0  0
   -2.2260   -0.4630    0.4280 H   0  0  0  0  0  0
    0.3470    0.1340   -2.2850 H   0  0  0  0  0  0
    0.8580    2.0730   -1.8780 O   0  0  0  0  0  0
   -0.7170   -1.7020   -0.4110 C   0  0  0  0  0  0
   -0.9080   -2.7070   -1.0950 O   0  0  0  0  0  0
    0.4420   -1.6400    0.5430 C   0  0  0  0  0  0
    0.5990   -2.6450    0.9540 H   0  0  0  0  0  0
    0.1930   -1.0090    1.4040 H   0  0  0  0  0  0
    1.6910   -1.1510   -0.1790 C   0  0  2  0  0  0
    1.8700   -1.7340   -1.0910 H   0  0  0  0  0  0
    2.7940   -1.3720    0.7050 O   0  0  0  0  0  0
    2.9120   -2.3330    0.8060 H   0  0  0  0  0  0
    2.2110    2.1010   -2.0360 C   0  0  0  0  0  0
    2.8490    2.9570   -2.6250 O   0  0  0  0  0  0
   -1.9200    1.6810   -1.4060 C   0  0  0  0  0  0
   -1.8480    2.8850   -1.6210 O   0  0  0  0  0  0
   -3.1010    0.8460   -1.8530 C   0  0  1  0  0  0
   -3.4940    1.1000   -3.1780 O   0  0  0  0  0  0
   -3.6280    2.0640   -3.2520 H   0  0  0  0  0  0
   -3.9380    1.0210   -1.1690 H   0  0  0  0  0  0
   -2.5520   -0.5600   -1.7020 C   0  0  0  0  0  0
   -2.0150   -0.8680   -2.6090 H   0  0  0  0  0  0
   -3.3560   -1.2890   -1.5550 H   0  0  0  0  0  0
    4.0080    0.5230   -1.5030 C   0  0  0  0  0  0
    4.4050   -0.3460   -0.9890 H   0  0  0  0  0  0
    4.6900    1.0650   -2.1530 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
  3 20  1  0  0  0
  3 31  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 22  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 28  1  0  0  0
 10 20  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 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
M  END
> <s_m_entry_id>
407

> <s_m_entry_name>
CamMedNP_druglike.408

> <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>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   266.250

> <r_qp_dipole>
     7.527

> <r_qp_SASA>
   463.574

> <r_qp_FOSA>
   193.263

> <r_qp_FISA>
   238.366

> <r_qp_PISA>
    31.945

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   787.544

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     9.400

> <r_qp_dip^2/V>
   0.0719450

> <r_qp_ACxDN^.5/SA>
   0.0202770

> <r_qp_glob>
   0.8896700

> <r_qp_QPpolrz>
    23.742

> <r_qp_QPlogPC16>
     7.756

> <r_qp_QPlogPoct>
    15.348

> <r_qp_QPlogPw>
    12.735

> <r_qp_QPlogPo/w>
    -1.157

> <r_qp_QPlogS>
    -1.217

> <r_qp_CIQPlogS>
    -1.109

> <r_qp_QPlogHERG>
    -3.470

> <r_qp_QPPCaco>
    54.385

> <r_qp_QPlogBB>
    -1.625

> <r_qp_QPPMDCK>
    21.259

> <r_qp_QPlogKp>
    -5.512

> <r_qp_IP(eV)>
    10.756

> <r_qp_EA(eV)>
     0.221

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -1.043

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    51.230

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   132.233

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.04969

$$$$
JCN_UD_002
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.6300    0.3690   -0.5530 C   0  0  1  0  0  0
    1.5510    0.8850    0.4150 H   0  0  0  0  0  0
    2.7840    0.9990   -1.2680 C   0  0  0  0  0  0
    0.4860    0.8090   -1.4660 C   0  0  1  0  0  0
   -0.8480    0.9030   -0.7160 C   0  0  2  0  0  0
   -0.7230    1.4270    0.2400 H   0  0  0  0  0  0
   -1.5860   -0.4330   -0.4910 C   0  0  2  0  0  0
   -2.2110   -0.3380    0.4080 H   0  0  0  0  0  0
    0.3800    0.1790   -2.3590 H   0  0  0  0  0  0
    0.9040    2.1090   -1.9230 O   0  0  0  0  0  0
   -0.7650   -1.7030   -0.3100 C   0  0  0  0  0  0
   -1.1800   -2.7850   -0.7320 O   0  0  0  0  0  0
    0.5080   -1.6420    0.5030 C   0  0  0  0  0  0
    0.7120   -2.6680    0.8360 H   0  0  0  0  0  0
    0.3360   -1.0490    1.4070 H   0  0  0  0  0  0
    1.7760   -1.8580   -1.5250 O   0  0  0  0  0  0
    2.6560   -1.7130   -1.9160 H   0  0  0  0  0  0
    1.7010   -1.1360   -0.3010 C   0  0  1  0  0  0
    2.6060   -1.3690    0.2740 H   0  0  0  0  0  0
    2.2620    2.1570   -2.0130 C   0  0  0  0  0  0
    2.9160    3.0210   -2.5720 O   0  0  0  0  0  0
   -1.8840    1.6820   -1.5150 C   0  0  0  0  0  0
   -1.8180    2.8780   -1.7770 O   0  0  0  0  0  0
   -3.0540    0.8230   -1.9440 C   0  0  1  0  0  0
   -3.4200    1.0140   -3.2880 O   0  0  0  0  0  0
   -3.5510    1.9730   -3.4090 H   0  0  0  0  0  0
   -3.9040    1.0280   -1.2850 H   0  0  0  0  0  0
   -2.5040   -0.5700   -1.7150 C   0  0  0  0  0  0
   -1.9500   -0.9260   -2.5940 H   0  0  0  0  0  0
   -3.3120   -1.2900   -1.5440 H   0  0  0  0  0  0
    4.0750    0.6620   -1.3010 C   0  0  0  0  0  0
    4.4670   -0.1810   -0.7420 H   0  0  0  0  0  0
    4.7910    1.2400   -1.8810 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 18  1  0  0  0
  3 20  1  0  0  0
  3 31  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 22  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 28  1  0  0  0
 10 20  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 18  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
M  END
> <s_m_entry_id>
408

> <s_m_entry_name>
CamMedNP_druglike.409

> <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>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   266.250

> <r_qp_dipole>
     6.850

> <r_qp_SASA>
   462.064

> <r_qp_FOSA>
   199.708

> <r_qp_FISA>
   231.582

> <r_qp_PISA>
    30.774

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   785.605

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
    10.400

> <r_qp_dip^2/V>
   0.0597320

> <r_qp_ACxDN^.5/SA>
   0.0318310

> <r_qp_glob>
   0.8911120

> <r_qp_QPpolrz>
    23.653

> <r_qp_QPlogPC16>
     7.918

> <r_qp_QPlogPoct>
    17.111

> <r_qp_QPlogPw>
    15.127

> <r_qp_QPlogPo/w>
    -1.399

> <r_qp_QPlogS>
    -1.418

> <r_qp_CIQPlogS>
    -0.928

> <r_qp_QPlogHERG>
    -3.441

> <r_qp_QPPCaco>
    63.067

> <r_qp_QPlogBB>
    -1.562

> <r_qp_QPPMDCK>
    24.951

> <r_qp_QPlogKp>
    -5.391

> <r_qp_IP(eV)>
    10.708

> <r_qp_EA(eV)>
     0.532

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.999

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    50.967

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   130.886

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.041314

$$$$
ZTF_UY_097
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    1.2520    0.5320   -0.4780 C   0  0  0  0  0  0
    0.0640    1.2780   -0.5460 C   0  0  0  0  0  0
   -1.1420    0.6940   -0.1240 C   0  0  0  0  0  0
   -1.1820   -0.6280    0.3700 C   0  0  0  0  0  0
   -2.4890   -1.2550    0.8120 C   0  0  0  0  0  0
   -3.2840   -1.8070   -0.3430 C   0  0  0  0  0  0
   -3.6600   -1.0390   -1.0190 H   0  0  0  0  0  0
   -3.5870   -3.0920   -0.6140 C   0  0  0  0  0  0
   -4.4170   -3.4440   -1.8220 C   0  0  0  0  0  0
   -4.7140   -2.5590   -2.3950 H   0  0  0  0  0  0
   -5.3300   -3.9630   -1.5150 H   0  0  0  0  0  0
   -3.8510   -4.0990   -2.4920 H   0  0  0  0  0  0
   -3.1540   -4.2790    0.2010 C   0  0  0  0  0  0
   -2.5410   -4.0190    1.0660 H   0  0  0  0  0  0
   -2.5670   -4.9650   -0.4180 H   0  0  0  0  0  0
   -4.0320   -4.8180    0.5740 H   0  0  0  0  0  0
   -3.1020   -0.5000    1.3220 H   0  0  0  0  0  0
   -2.3040   -2.0020    1.5880 H   0  0  0  0  0  0
    0.0110   -1.3620    0.4000 C   0  0  0  0  0  0
   -0.0220   -2.6600    0.8500 O   0  0  0  0  0  0
    0.8920   -3.0300    0.7750 H   0  0  0  0  0  0
    1.2140   -0.7860   -0.0240 C   0  0  0  0  0  0
    0.0600    2.6570   -1.0240 C   0  0  0  0  0  0
    0.9950    3.1470   -1.2730 H   0  0  0  0  0  0
   -1.1120    3.2790   -1.1670 C   0  0  0  0  0  0
   -1.1270    4.2960   -1.5500 H   0  0  0  0  0  0
   -2.4310    2.6240   -0.8440 C   0  0  0  0  0  0
   -3.2070    2.3540   -2.1380 C   0  0  0  0  0  0
   -2.6630    1.6550   -2.7840 H   0  0  0  0  0  0
   -3.3910    3.2730   -2.7050 H   0  0  0  0  0  0
   -4.1730    1.8820   -1.9220 H   0  0  0  0  0  0
   -3.2470    3.5520    0.0640 C   0  0  0  0  0  0
   -4.2120    3.1000    0.3190 H   0  0  0  0  0  0
   -3.4370    4.5240   -0.4060 H   0  0  0  0  0  0
   -2.7270    3.7250    1.0140 H   0  0  0  0  0  0
   -2.3340    1.3720   -0.1370 O   0  0  0  0  0  0
    2.4520   -1.5780   -0.0320 C   0  0  0  0  0  0
    2.4140   -2.7420    0.3620 O   0  0  0  0  0  0
    3.6840   -0.9270   -0.5900 C   0  0  0  0  0  0
    3.7200   -1.1470   -1.6630 H   0  0  0  0  0  0
    4.5670   -1.3600   -0.1080 H   0  0  0  0  0  0
    3.6000    0.5680   -0.3120 C   0  0  1  0  0  0
    4.8100    1.2940   -0.8720 C   0  0  0  0  0  0
    3.5480    0.7600    0.7700 H   0  0  0  0  0  0
    2.4160    1.1260   -0.9040 O   0  0  0  0  0  0
    5.8730    1.6480   -0.0260 C   0  0  0  0  0  0
    5.8350    1.4150    1.0360 H   0  0  0  0  0  0
    6.9990    2.3070   -0.5300 C   0  0  0  0  0  0
    7.8040    2.5730    0.1470 H   0  0  0  0  0  0
    7.0660    2.6090   -1.8870 C   0  0  0  0  0  0
    8.1460    3.2520   -2.4200 O   0  0  0  0  0  0
    8.7850    3.4210   -1.7090 H   0  0  0  0  0  0
    6.0290    2.2610   -2.7440 C   0  0  0  0  0  0
    6.0930    2.5010   -3.8010 H   0  0  0  0  0  0
    4.9050    1.6030   -2.2400 C   0  0  0  0  0  0
    4.0980    1.3380   -2.9200 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 43 46  2  0  0  0
 43 55  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
409

> <s_m_entry_name>
CamMedNP_druglike.410

> <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>
-1

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     4.998

> <r_qp_SASA>
   715.461

> <r_qp_FOSA>
   363.616

> <r_qp_FISA>
   116.003

> <r_qp_PISA>
   235.841

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1300.953

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0192010

> <r_qp_ACxDN^.5/SA>
   0.0055910

> <r_qp_glob>
   0.8055400

> <r_qp_QPpolrz>
    45.594

> <r_qp_QPlogPC16>
    13.041

> <r_qp_QPlogPoct>
    18.907

> <r_qp_QPlogPw>
     8.357

> <r_qp_QPlogPo/w>
     5.256

> <r_qp_QPlogS>
    -7.187

> <r_qp_CIQPlogS>
    -6.890

> <r_qp_QPlogHERG>
    -5.803

> <r_qp_QPPCaco>
   786.761

> <r_qp_QPlogBB>
    -0.869

> <r_qp_QPPMDCK>
   381.741

> <r_qp_QPlogKp>
    -2.443

> <r_qp_IP(eV)>
     8.696

> <r_qp_EA(eV)>
     0.587

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     1.213

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    96.592

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.562

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
9.5e-05

$$$$
ZTF_UY_178_1
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    0.9910    0.5420    0.7860 C   0  0  0  0  0  0
   -0.1550    1.1940    1.2660 C   0  0  0  0  0  0
   -1.4030    0.5500    1.1830 C   0  0  0  0  0  0
   -1.5190   -0.7530    0.6560 C   0  0  0  0  0  0
   -2.8650   -1.4440    0.5780 C   0  0  0  0  0  0
   -3.6020   -1.1270   -0.6960 C   0  0  0  0  0  0
   -3.0720   -1.4410   -1.5950 H   0  0  0  0  0  0
   -4.8090   -0.5450   -0.8430 C   0  0  0  0  0  0
   -5.6870   -0.0610    0.2780 C   0  0  0  0  0  0
   -5.2250   -0.1400    1.2640 H   0  0  0  0  0  0
   -6.6170   -0.6380    0.3010 H   0  0  0  0  0  0
   -5.9420    0.9930    0.1280 H   0  0  0  0  0  0
   -5.3920   -0.3310   -2.2160 C   0  0  0  0  0  0
   -6.3490   -0.8560   -2.3070 H   0  0  0  0  0  0
   -4.7350   -0.7000   -3.0100 H   0  0  0  0  0  0
   -5.5610    0.7360   -2.3940 H   0  0  0  0  0  0
   -3.4460   -1.2100    1.4750 H   0  0  0  0  0  0
   -2.7290   -2.5320    0.6310 H   0  0  0  0  0  0
   -0.3600   -1.3850    0.1840 C   0  0  0  0  0  0
   -0.4660   -2.6500   -0.3410 O   0  0  0  0  0  0
    0.4430   -2.9500   -0.5920 H   0  0  0  0  0  0
    0.8830   -0.7440    0.2570 C   0  0  0  0  0  0
   -0.0800    2.5260    1.8580 C   0  0  0  0  0  0
    0.8860    2.9890    2.0300 H   0  0  0  0  0  0
   -1.2190    3.1580    2.1480 C   0  0  0  0  0  0
   -1.1790    4.1640    2.5570 H   0  0  0  0  0  0
   -2.5750    2.5460    1.9000 C   0  0  0  0  0  0
   -3.2410    3.2300    0.7000 C   0  0  0  0  0  0
   -2.6650    3.0640   -0.2180 H   0  0  0  0  0  0
   -3.3450    4.3100    0.8500 H   0  0  0  0  0  0
   -4.2370    2.8120    0.5160 H   0  0  0  0  0  0
   -3.4490    2.7280    3.1470 C   0  0  0  0  0  0
   -4.4400    2.2840    2.9970 H   0  0  0  0  0  0
   -3.5820    3.7850    3.4060 H   0  0  0  0  0  0
   -3.0100    2.2150    4.0110 H   0  0  0  0  0  0
   -2.5590    1.1290    1.6410 O   0  0  0  0  0  0
    2.1010   -1.4390   -0.1850 C   0  0  0  0  0  0
    2.0000   -2.5760   -0.6420 O   0  0  0  0  0  0
    3.4100   -0.7340    0.0170 C   0  0  0  0  0  0
    4.1160   -1.0640   -0.7520 H   0  0  0  0  0  0
    3.7940   -1.0240    1.0020 H   0  0  0  0  0  0
    3.1660    0.7660   -0.0870 C   0  0  2  0  0  0
    2.7690    1.0260   -1.0790 H   0  0  0  0  0  0
    4.4480    1.5450    0.1400 C   0  0  0  0  0  0
    2.1980    1.1900    0.8870 O   0  0  0  0  0  0
    4.9710    1.7250    1.4320 C   0  0  0  0  0  0
    4.4490    1.3170    2.2950 H   0  0  0  0  0  0
    6.1580    2.4350    1.6310 C   0  0  0  0  0  0
    6.5360    2.5620    2.6410 H   0  0  0  0  0  0
    6.8310    2.9650    0.5350 C   0  0  0  0  0  0
    7.9920    3.6660    0.6830 O   0  0  0  0  0  0
    8.2150    3.6940    1.6280 H   0  0  0  0  0  0
    6.3350    2.7940   -0.7530 C   0  0  0  0  0  0
    6.8710    3.2130   -1.6000 H   0  0  0  0  0  0
    5.1490    2.0830   -0.9520 C   0  0  0  0  0  0
    4.7770    1.9570   -1.9660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 44 46  2  0  0  0
 44 55  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
410

> <s_m_entry_name>
CamMedNP_druglike.411

> <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>
-1

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     5.250

> <r_qp_SASA>
   700.796

> <r_qp_FOSA>
   342.385

> <r_qp_FISA>
   125.175

> <r_qp_PISA>
   233.236

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1284.367

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0214610

> <r_qp_ACxDN^.5/SA>
   0.0057080

> <r_qp_glob>
   0.8153920

> <r_qp_QPpolrz>
    44.905

> <r_qp_QPlogPC16>
    12.913

> <r_qp_QPlogPoct>
    18.775

> <r_qp_QPlogPw>
     8.366

> <r_qp_QPlogPo/w>
     5.086

> <r_qp_QPlogS>
    -6.921

> <r_qp_CIQPlogS>
    -6.890

> <r_qp_QPlogHERG>
    -5.631

> <r_qp_QPPCaco>
   643.967

> <r_qp_QPlogBB>
    -0.933

> <r_qp_QPPMDCK>
   307.436

> <r_qp_QPlogKp>
    -2.621

> <r_qp_IP(eV)>
     8.705

> <r_qp_EA(eV)>
     0.598

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     1.169

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    94.042

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.130

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000117

$$$$
PTA_UDS_268_1
                    3D
 Structure written by MMmdl.
 81 86  0  0  1  0            999 V2000
    0.9240    0.5960    0.1700 C   0  0  1  0  0  0
    0.4140    1.8460   -0.4940 C   0  0  0  0  0  0
    0.8890    2.7950   -0.2600 H   0  0  0  0  0  0
    0.0970    1.8050   -1.5310 H   0  0  0  0  0  0
   -0.4570    1.1910    0.5690 C   0  0  1  0  0  0
   -1.7480    0.5230    0.0230 C   0  0  1  0  0  0
   -1.9840    1.0420   -0.9170 H   0  0  0  0  0  0
   -1.5160   -0.9380   -0.3920 C   0  0  0  0  0  0
   -2.4100   -1.3250   -0.8950 H   0  0  0  0  0  0
   -1.3310   -1.5770    0.4790 H   0  0  0  0  0  0
   -0.3230   -1.0580   -1.3350 C   0  0  0  0  0  0
   -0.4610   -0.3960   -2.1970 H   0  0  0  0  0  0
   -0.3000   -2.0830   -1.7200 H   0  0  0  0  0  0
    0.9750   -0.7460   -0.5780 C   0  0  1  0  0  0
    1.0420   -1.5060    0.2180 H   0  0  0  0  0  0
    2.2770   -0.8950   -1.4290 C   0  0  0  0  0  0
    2.3380    0.0460   -2.6430 C   0  0  0  0  0  0
    2.2840    1.1000   -2.3590 H   0  0  0  0  0  0
    1.5300   -0.1560   -3.3530 H   0  0  0  0  0  0
    3.2860   -0.0790   -3.1820 H   0  0  0  0  0  0
    2.4180   -2.3440   -1.9430 C   0  0  0  0  0  0
    2.3680   -3.0630   -1.1180 H   0  0  0  0  0  0
    3.3790   -2.4980   -2.4490 H   0  0  0  0  0  0
    1.6370   -2.5990   -2.6660 H   0  0  0  0  0  0
    3.4820   -0.5800   -0.5210 C   0  0  0  0  0  0
    4.4990   -1.2760   -0.5050 O   0  0  0  0  0  0
    3.4210    0.6870    0.3030 C   0  0  0  0  0  0
    3.5210    1.5440   -0.3720 H   0  0  0  0  0  0
    4.2720    0.7050    0.9920 H   0  0  0  0  0  0
    2.1240    0.7520    1.0920 C   0  0  0  0  0  0
    2.1090    1.7010    1.6380 H   0  0  0  0  0  0
    2.0990   -0.0470    1.8440 H   0  0  0  0  0  0
   -0.5510    1.9140    1.9180 C   0  0  0  0  0  0
    0.2160    2.6970    1.9810 H   0  0  0  0  0  0
   -0.2800    1.1940    2.6990 H   0  0  0  0  0  0
   -1.8850    2.5840    2.3010 C   0  0  0  0  0  0
   -1.7420    3.6730    2.3180 H   0  0  0  0  0  0
   -2.0810    2.3400    3.3460 H   0  0  0  0  0  0
   -3.0620    2.2230    1.3900 C   0  0  1  0  0  0
   -2.9400    3.2290    0.1780 C   0  0  0  0  0  0
   -3.6830    3.0480   -0.6040 H   0  0  0  0  0  0
   -1.9560    3.2200   -0.2950 H   0  0  0  0  0  0
   -3.0960    4.2590    0.5250 H   0  0  0  0  0  0
   -2.9770    0.7240    0.9500 C   0  0  2  0  0  0
   -2.8870   -0.2910    2.1150 C   0  0  0  0  0  0
   -2.2530   -0.1800    3.1520 O   0  0  0  0  0  0
   -3.5120   -1.4630    1.8730 O   0  0  0  0  0  0
   -3.3520   -1.9910    2.6820 H   0  0  0  0  0  0
   -4.5430    2.3960    1.9010 C   0  0  2  0  0  0
   -4.8960    3.3330    1.4420 H   0  0  0  0  0  0
   -4.8370    2.6430    3.4090 C   0  0  2  0  0  0
   -4.1810    3.4840    3.6810 H   0  0  0  0  0  0
   -4.5180    1.5450    4.4260 C   0  0  0  0  0  0
   -4.8880    1.8300    5.4190 H   0  0  0  0  0  0
   -3.4460    1.4010    4.5510 H   0  0  0  0  0  0
   -4.9600    0.5790    4.1850 H   0  0  0  0  0  0
   -6.2680    3.2010    3.6350 C   0  0  0  0  0  0
   -6.5120    3.9390    2.8610 H   0  0  0  0  0  0
   -6.2210    3.7880    4.5650 H   0  0  0  0  0  0
   -7.4380    2.2220    3.8200 C   0  0  0  0  0  0
   -8.0290    1.5480    2.5700 C   0  0  2  0  0  0
   -7.3220    0.2410    2.1010 C   0  0  0  0  0  0
   -7.5800   -0.8820    3.1270 C   0  0  0  0  0  0
   -7.1290   -0.6570    4.0980 H   0  0  0  0  0  0
   -7.1180   -1.8210    2.7970 H   0  0  0  0  0  0
   -8.6500   -1.0610    3.2740 H   0  0  0  0  0  0
   -5.8960    0.3560    2.0560 O   0  0  0  0  0  0
   -7.8710   -0.2530    0.7470 C   0  0  0  0  0  0
   -7.7400    0.4810   -0.0540 H   0  0  0  0  0  0
   -8.9410   -0.4810    0.8130 H   0  0  0  0  0  0
   -7.3430   -1.1570    0.4220 H   0  0  0  0  0  0
   -8.1320    2.5060    1.5140 O   0  0  0  0  0  0
   -8.6340    3.2670    1.8540 H   0  0  0  0  0  0
   -9.0660    1.2760    2.8070 H   0  0  0  0  0  0
   -8.2520    2.8350    4.2370 H   0  0  0  0  0  0
   -7.2180    1.4900    4.6020 H   0  0  0  0  0  0
   -5.3440    1.2960    1.1540 C   0  0  2  0  0  0
   -6.1010    1.7560    0.5150 H   0  0  0  0  0  0
   -4.3410    0.5580    0.2430 C   0  0  0  0  0  0
   -4.3260    1.0260   -0.7480 H   0  0  0  0  0  0
   -4.6340   -0.4840    0.0780 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 14  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 44  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 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  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 25  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  2  0  0  0
 25 27  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
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 79  1  0  0  0
 45 46  2  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 77  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 57  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
 60 61  1  0  0  0
 60 75  1  0  0  0
 60 76  1  0  0  0
 61 62  1  0  0  0
 61 72  1  0  0  0
 61 74  1  0  0  0
 62 63  1  0  0  0
 62 67  1  0  0  0
 62 68  1  0  0  0
 63 64  1  0  0  0
 63 65  1  0  0  0
 63 66  1  0  0  0
 67 77  1  0  0  0
 68 69  1  0  0  0
 68 70  1  0  0  0
 68 71  1  0  0  0
 72 73  1  0  0  0
 77 78  1  0  0  0
 77 79  1  0  0  0
 79 80  1  0  0  0
 79 81  1  0  0  0
M  END
> <s_m_entry_id>
411

> <s_m_entry_name>
CamMedNP_druglike.412

> <i_qp_#stars>
0

> <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>
   486.690

> <r_qp_dipole>
     7.149

> <r_qp_SASA>
   690.173

> <r_qp_FOSA>
   585.238

> <r_qp_FISA>
   104.935

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1424.571

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.450

> <r_qp_dip^2/V>
   0.0358740

> <r_qp_ACxDN^.5/SA>
   0.0132170

> <r_qp_glob>
   0.8871490

> <r_qp_QPpolrz>
    49.573

> <r_qp_QPlogPC16>
    12.523

> <r_qp_QPlogPoct>
    23.328

> <r_qp_QPlogPw>
    10.935

> <r_qp_QPlogPo/w>
     5.224

> <r_qp_QPlogS>
    -6.111

> <r_qp_CIQPlogS>
    -5.938

> <r_qp_QPlogHERG>
    -1.551

> <r_qp_QPPCaco>
   253.746

> <r_qp_QPlogBB>
    -0.446

> <r_qp_QPPMDCK>
   142.894

> <r_qp_QPlogKp>
    -3.261

> <r_qp_IP(eV)>
    10.305

> <r_qp_EA(eV)>
    -0.831

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.986

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.608

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.449

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
22

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.000206

$$$$
JDW_UD_084
                    3D
 Structure written by MMmdl.
 83 86  0  0  1  0            999 V2000
    1.8340    1.0890    0.8910 C   0  0  2  0  0  0
    0.5600    1.9110    0.4640 C   0  0  0  0  0  0
   -0.3440    1.1930   -0.5420 C   0  0  0  0  0  0
   -0.7470   -0.1950   -0.0280 C   0  0  1  0  0  0
    0.5020   -1.0780    0.2480 C   0  0  1  0  0  0
    1.8200   -0.3140    0.2690 C   0  0  0  0  0  0
    1.7320    0.9600    2.4370 C   0  0  0  0  0  0
    0.8130    2.8980    0.0690 H   0  0  0  0  0  0
   -0.0510    2.1550    1.3430 H   0  0  0  0  0  0
    0.1670    1.0960   -1.5070 H   0  0  0  0  0  0
   -1.2320    1.8100   -0.7250 H   0  0  0  0  0  0
   -1.3390   -0.6800   -0.8150 H   0  0  0  0  0  0
   -1.6310   -0.0810    1.1340 N   0  0  0  0  0  0
    2.0060    1.8990    2.9300 H   0  0  0  0  0  0
    0.7130    0.7190    2.7600 H   0  0  0  0  0  0
    2.3450    0.1610    2.8540 H   0  0  0  0  0  0
    2.9140   -0.8690   -0.2950 C   0  0  0  0  0  0
    4.2900   -0.2640   -0.3570 C   0  0  0  0  0  0
    4.4820    0.9750    0.5540 C   0  0  1  0  0  0
    3.1810    1.8530    0.4770 C   0  0  1  0  0  0
    4.5030   -0.0410   -1.4050 H   0  0  0  0  0  0
    5.0080   -1.0450   -0.0720 H   0  0  0  0  0  0
    4.7620    0.4440    1.9880 C   0  0  0  0  0  0
    4.6070    1.2260    2.7400 H   0  0  0  0  0  0
    5.7960    0.0960    2.0940 H   0  0  0  0  0  0
    4.1530   -0.4260    2.2420 H   0  0  0  0  0  0
    5.7360    1.8560    0.1910 C   0  0  2  0  0  0
    5.5850    2.9280   -0.9460 C   0  0  1  0  0  0
    4.3180    2.6770   -1.7640 C   0  0  0  0  0  0
    3.0500    2.5140   -0.9320 C   0  0  0  0  0  0
    3.3060    2.6800    1.1900 H   0  0  0  0  0  0
    5.5160    4.3270   -0.2890 C   0  0  0  0  0  0
    4.4440    1.7850   -2.3880 H   0  0  0  0  0  0
    4.1490    3.4860   -2.4830 H   0  0  0  0  0  0
    2.3370    1.9640   -1.5560 H   0  0  0  0  0  0
    2.6230    3.5170   -0.7960 H   0  0  0  0  0  0
    6.4480    4.5670    0.2340 H   0  0  0  0  0  0
    4.7100    4.3880    0.4490 H   0  0  0  0  0  0
    5.3320    5.1180   -1.0210 H   0  0  0  0  0  0
    6.8750    2.7510   -1.8390 C   0  0  2  0  0  0
    6.6520    1.9990   -2.6120 H   0  0  0  0  0  0
    7.8750    2.0950   -0.8740 C   0  0  0  0  0  0
    8.2920    2.8290   -0.1740 H   0  0  0  0  0  0
    8.7040    1.6030   -1.3920 H   0  0  0  0  0  0
    2.8410   -1.8560   -0.7500 H   0  0  0  0  0  0
    0.3860   -1.7550    1.5260 O   0  0  0  0  0  0
    7.0180    1.0790   -0.1440 C   0  0  0  0  0  0
    7.4720    3.9940   -2.5630 C   0  0  2  0  0  0
    7.5260    0.7020    0.7480 H   0  0  0  0  0  0
    6.8240    0.2290   -0.8070 H   0  0  0  0  0  0
    5.9780    2.4190    1.1070 H   0  0  0  0  0  0
    6.5230    4.5480   -3.6330 C   0  0  0  0  0  0
    8.7420    3.5900   -3.1970 N   0  0  0  0  0  0
    7.6800    4.7710   -1.8200 H   0  0  0  0  0  0
    6.9790    5.3700   -4.1940 H   0  0  0  0  0  0
    5.6110    4.9560   -3.1930 H   0  0  0  0  0  0
    6.2340    3.7730   -4.3520 H   0  0  0  0  0  0
    9.6260    4.7060   -3.4900 C   0  0  0  0  0  0
    8.5560    3.0580   -4.0460 H   0  0  0  0  0  0
   10.5730    4.3220   -3.8820 H   0  0  0  0  0  0
    9.8600    5.2770   -2.5850 H   0  0  0  0  0  0
    9.2100    5.3820   -4.2420 H   0  0  0  0  0  0
   -1.2320   -0.2420    2.0540 H   0  0  0  0  0  0
   -2.9620    0.2500    1.0250 C   0  0  0  0  0  0
   -3.5510    0.4750   -0.0240 O   0  0  0  0  0  0
   -3.7660   -0.5030    3.2750 C   0  0  0  0  0  0
   -3.6390    0.4310    2.3200 C   0  0  0  0  0  0
   -3.2920   -1.9260    3.1680 C   0  0  0  0  0  0
   -2.9840   -2.1970    2.1550 H   0  0  0  0  0  0
   -2.4490   -2.0930    3.8450 H   0  0  0  0  0  0
   -4.0980   -2.6140    3.4440 H   0  0  0  0  0  0
   -4.4640   -0.1770    4.5690 C   0  0  0  0  0  0
   -4.0770    1.4160    2.4420 H   0  0  0  0  0  0
   -4.7900    0.8670    4.6140 H   0  0  0  0  0  0
   -3.7910   -0.3520    5.4150 H   0  0  0  0  0  0
   -5.3500   -0.8080    4.6930 H   0  0  0  0  0  0
    0.5670   -1.8130   -0.5630 H   0  0  0  0  0  0
   -0.1440   -2.9900    1.6860 C   0  0  0  0  0  0
   -0.6530   -3.6970    0.4660 C   0  0  0  0  0  0
   -1.1440   -4.6260    0.7750 H   0  0  0  0  0  0
   -1.4010   -3.0920   -0.0500 H   0  0  0  0  0  0
    0.1770   -3.9620   -0.1940 H   0  0  0  0  0  0
   -0.2080   -3.5060    2.7980 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 77  1  0  0  0
  6 17  2  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
 13 63  1  0  0  0
 13 64  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 19 27  1  0  0  0
 20 30  1  0  0  0
 20 31  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 47  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 28 40  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 29 34  1  0  0  0
 30 35  1  0  0  0
 30 36  1  0  0  0
 32 37  1  0  0  0
 32 38  1  0  0  0
 32 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 48  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 47  1  0  0  0
 46 78  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 48 52  1  0  0  0
 48 53  1  0  0  0
 48 54  1  0  0  0
 52 55  1  0  0  0
 52 56  1  0  0  0
 52 57  1  0  0  0
 53 58  1  0  0  0
 53 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 58 62  1  0  0  0
 64 65  2  0  0  0
 64 67  1  0  0  0
 66 67  2  0  0  0
 66 68  1  0  0  0
 66 72  1  0  0  0
 67 73  1  0  0  0
 68 69  1  0  0  0
 68 70  1  0  0  0
 68 71  1  0  0  0
 72 74  1  0  0  0
 72 75  1  0  0  0
 72 76  1  0  0  0
 78 79  1  0  0  0
 78 83  2  0  0  0
 79 80  1  0  0  0
 79 81  1  0  0  0
 79 82  1  0  0  0
M  END
> <s_m_entry_id>
412

> <s_m_entry_name>
CamMedNP_druglike.413

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   484.721

> <r_qp_dipole>
     3.867

> <r_qp_SASA>
   778.412

> <r_qp_FOSA>
   657.464

> <r_qp_FISA>
    88.745

> <r_qp_PISA>
    32.204

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1555.848

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0096090

> <r_qp_ACxDN^.5/SA>
   0.0109010

> <r_qp_glob>
   0.8341940

> <r_qp_QPpolrz>
    53.208

> <r_qp_QPlogPC16>
    13.815

> <r_qp_QPlogPoct>
    23.714

> <r_qp_QPlogPw>
    10.152

> <r_qp_QPlogPo/w>
     5.304

> <r_qp_QPlogS>
    -6.079

> <r_qp_CIQPlogS>
    -5.600

> <r_qp_QPlogHERG>
    -5.095

> <r_qp_QPPCaco>
   355.824

> <r_qp_QPlogBB>
    -0.190

> <r_qp_QPPMDCK>
   179.130

> <r_qp_QPlogKp>
    -4.624

> <r_qp_IP(eV)>
     9.220

> <r_qp_EA(eV)>
    -0.343

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     1.421

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.704

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.314

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
1e-05

$$$$
JW_UY_095
                    3D
 Structure written by MMmdl.
 61 63  0  0  1  0            999 V2000
    1.8980    1.3400    0.4680 C   0  0  0  0  0  0
    1.0640    2.4280    0.2020 C   0  0  0  0  0  0
    1.4670    3.2910   -0.3180 H   0  0  0  0  0  0
   -0.2660    2.3960    0.6240 C   0  0  0  0  0  0
   -0.7760    1.2940    1.3050 C   0  0  0  0  0  0
   -1.8110    1.2810    1.6320 H   0  0  0  0  0  0
    0.0550    0.2090    1.5570 C   0  0  0  0  0  0
   -0.4770   -0.8650    2.2200 O   0  0  0  0  0  0
    0.2470   -1.5320    2.3240 H   0  0  0  0  0  0
    1.3870    0.2300    1.1320 C   0  0  0  0  0  0
   -1.1080    3.4440    0.3920 O   0  0  0  0  0  0
   -0.6220    4.1440   -0.0740 H   0  0  0  0  0  0
    2.2540   -0.9260    1.3560 C   0  0  0  0  0  0
    1.8240   -1.8740    2.0100 O   0  0  0  0  0  0
    3.5830   -0.9160    0.6660 C   0  0  0  0  0  0
    3.4140   -1.3160   -0.3410 H   0  0  0  0  0  0
    4.2710   -1.5860    1.1940 H   0  0  0  0  0  0
    4.1370    0.5040    0.5800 C   0  0  2  0  0  0
    4.8350    0.9640    1.8560 C   0  0  0  0  0  0
    4.9210    0.4800   -0.1900 H   0  0  0  0  0  0
    3.1980    1.4640    0.0660 O   0  0  0  0  0  0
    6.1760    0.6020    2.0670 C   0  0  0  0  0  0
    6.6920   -0.0030    1.3220 H   0  0  0  0  0  0
    6.8730    0.9890    3.2250 C   0  0  0  0  0  0
    8.2960    0.5120    3.4140 C   0  0  0  0  0  0
    8.3580   -0.8970    3.9400 C   0  0  0  0  0  0
    7.9450   -1.0030    4.9440 H   0  0  0  0  0  0
    8.8610   -1.9940    3.3410 C   0  0  0  0  0  0
    8.8490   -3.3240    4.0500 C   0  0  0  0  0  0
    8.4070   -3.2590    5.0510 H   0  0  0  0  0  0
    9.8700   -3.7020    4.1620 H   0  0  0  0  0  0
    8.2670   -4.0530    3.4780 H   0  0  0  0  0  0
    9.4650   -2.0380    1.9650 C   0  0  0  0  0  0
    9.4120   -1.0870    1.4320 H   0  0  0  0  0  0
    8.9420   -2.7780    1.3500 H   0  0  0  0  0  0
   10.5200   -2.3250    2.0260 H   0  0  0  0  0  0
    8.8340    1.1580    4.1160 H   0  0  0  0  0  0
    8.8330    0.6330    2.4680 H   0  0  0  0  0  0
    6.2050    1.7650    4.1880 C   0  0  0  0  0  0
    6.8710    2.1240    5.3350 O   0  0  0  0  0  0
    7.4670    3.4150    5.1790 C   0  0  0  0  0  0
    8.0820    3.6070    6.0640 H   0  0  0  0  0  0
    6.7040    4.1980    5.1230 H   0  0  0  0  0  0
    8.1170    3.4610    4.2990 H   0  0  0  0  0  0
    4.8500    2.1020    4.0310 C   0  0  0  0  0  0
    4.0600    2.8310    5.0980 C   0  0  0  0  0  0
    3.5490    4.1710    4.6340 C   0  0  0  0  0  0
    4.3300    4.9230    4.5160 H   0  0  0  0  0  0
    2.2760    4.5350    4.3820 C   0  0  0  0  0  0
    1.0770    3.6320    4.4810 C   0  0  0  0  0  0
    1.3310    2.5880    4.6740 H   0  0  0  0  0  0
    0.5130    3.6530    3.5420 H   0  0  0  0  0  0
    0.4170    3.9720    5.2860 H   0  0  0  0  0  0
    1.9530    5.9420    3.9490 C   0  0  0  0  0  0
    1.4870    5.9360    2.9580 H   0  0  0  0  0  0
    2.8440    6.5760    3.8930 H   0  0  0  0  0  0
    1.2600    6.4060    4.6580 H   0  0  0  0  0  0
    4.6680    3.0010    5.9930 H   0  0  0  0  0  0
    3.2530    2.1720    5.4350 H   0  0  0  0  0  0
    4.1880    1.7010    2.8550 C   0  0  0  0  0  0
    3.1440    1.9790    2.7410 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  0  0  0
 10 13  1  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
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 22  2  0  0  0
 19 60  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 39  2  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 60  2  0  0  0
 46 47  1  0  0  0
 46 58  1  0  0  0
 46 59  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 60 61  1  0  0  0
M  END
> <s_m_entry_id>
413

> <s_m_entry_name>
CamMedNP_druglike.414

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   422.520

> <r_qp_dipole>
     6.266

> <r_qp_SASA>
   671.718

> <r_qp_FOSA>
   442.590

> <r_qp_FISA>
   125.238

> <r_qp_PISA>
   103.889

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1325.490

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0296240

> <r_qp_ACxDN^.5/SA>
   0.0059550

> <r_qp_glob>
   0.8687520

> <r_qp_QPpolrz>
    43.390

> <r_qp_QPlogPC16>
    12.334

> <r_qp_QPlogPoct>
    18.280

> <r_qp_QPlogPw>
     6.755

> <r_qp_QPlogPo/w>
     5.214

> <r_qp_QPlogS>
    -5.906

> <r_qp_CIQPlogS>
    -7.046

> <r_qp_QPlogHERG>
    -4.151

> <r_qp_QPPCaco>
   643.085

> <r_qp_QPlogBB>
    -0.965

> <r_qp_QPPMDCK>
   306.981

> <r_qp_QPlogKp>
    -2.790

> <r_qp_IP(eV)>
     9.262

> <r_qp_EA(eV)>
     0.586

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     1.172

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    94.777

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.903

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000852

$$$$
ZTF_UY_149
                    3D
 Structure written by MMmdl.
 61 63  0  0  1  0            999 V2000
    0.6200    0.5780   -0.5040 C   0  0  0  0  0  0
   -0.4180    1.3070   -1.0820 C   0  0  0  0  0  0
   -0.3810    2.3920   -1.1030 H   0  0  0  0  0  0
   -1.4860    0.6350   -1.6630 C   0  0  0  0  0  0
   -2.4590    1.3890   -2.2480 O   0  0  0  0  0  0
   -3.1340    0.8040   -2.6310 H   0  0  0  0  0  0
   -1.5460   -0.7550   -1.6500 C   0  0  0  0  0  0
   -2.3870   -1.2680   -2.1050 H   0  0  0  0  0  0
   -0.5150   -1.4830   -1.0440 C   0  0  0  0  0  0
   -0.5990   -2.8470   -1.0220 O   0  0  0  0  0  0
   -1.4000   -3.1460   -1.4800 H   0  0  0  0  0  0
    0.5770   -0.8220   -0.4690 C   0  0  0  0  0  0
    1.6960   -1.5220    0.1940 C   0  0  0  0  0  0
    1.7760   -2.7450    0.2700 O   0  0  0  0  0  0
    2.7440   -0.6480    0.8350 C   0  0  0  0  0  0
    3.6850   -1.2010    0.9180 H   0  0  0  0  0  0
    2.3940   -0.4210    1.8490 H   0  0  0  0  0  0
    2.9140    0.6330    0.0280 C   0  0  1  0  0  0
    3.5120    0.5390   -1.3740 C   0  0  0  0  0  0
    3.5970    1.2790    0.5950 H   0  0  0  0  0  0
    1.6510    1.3270    0.0050 O   0  0  0  0  0  0
    4.2160   -0.5820   -1.8290 C   0  0  0  0  0  0
    4.3780   -1.4370   -1.1750 H   0  0  0  0  0  0
    4.7370   -0.6420   -3.1350 C   0  0  0  0  0  0
    5.5450   -1.8550   -3.5480 C   0  0  0  0  0  0
    7.0020   -1.7080   -3.1990 C   0  0  0  0  0  0
    7.2020   -1.7230   -2.1280 H   0  0  0  0  0  0
    8.0510   -1.5750   -4.0340 C   0  0  0  0  0  0
    7.9690   -1.5290   -5.5340 C   0  0  0  0  0  0
    6.9550   -1.6290   -5.9230 H   0  0  0  0  0  0
    8.5640   -2.3410   -5.9670 H   0  0  0  0  0  0
    8.3670   -0.5780   -5.9030 H   0  0  0  0  0  0
    9.4490   -1.4420   -3.4880 C   0  0  0  0  0  0
   10.0790   -2.2570   -3.8580 H   0  0  0  0  0  0
    9.4750   -1.4730   -2.3940 H   0  0  0  0  0  0
    9.8900   -0.4900   -3.8030 H   0  0  0  0  0  0
    5.3860   -2.0810   -4.6050 H   0  0  0  0  0  0
    5.1560   -2.7390   -3.0250 H   0  0  0  0  0  0
    4.5360    0.4500   -3.9990 C   0  0  0  0  0  0
    5.0230    0.3870   -5.2810 O   0  0  0  0  0  0
    4.0130   -0.0970   -6.1700 C   0  0  0  0  0  0
    4.4640   -0.1970   -7.1620 H   0  0  0  0  0  0
    3.1790    0.6080   -6.2470 H   0  0  0  0  0  0
    3.6420   -1.0820   -5.8660 H   0  0  0  0  0  0
    3.9070    1.6210   -3.5500 C   0  0  0  0  0  0
    3.7470    2.8460   -4.4260 C   0  0  0  0  0  0
    4.4280    4.0660   -3.8650 C   0  0  0  0  0  0
    5.5160    4.0000   -3.8760 H   0  0  0  0  0  0
    3.8620    5.1940   -3.3910 C   0  0  0  0  0  0
    2.3820    5.4430   -3.2860 C   0  0  0  0  0  0
    1.7720    4.5780   -3.5550 H   0  0  0  0  0  0
    2.0940    6.2720   -3.9410 H   0  0  0  0  0  0
    2.1190    5.7100   -2.2570 H   0  0  0  0  0  0
    4.7170    6.3320   -2.8970 C   0  0  0  0  0  0
    4.5070    7.2400   -3.4720 H   0  0  0  0  0  0
    5.7870    6.1200   -2.9910 H   0  0  0  0  0  0
    4.5090    6.5320   -1.8410 H   0  0  0  0  0  0
    2.6780    3.0020   -4.6040 H   0  0  0  0  0  0
    4.1780    2.6780   -5.4190 H   0  0  0  0  0  0
    3.3930    1.6410   -2.2420 C   0  0  0  0  0  0
    2.8840    2.5390   -1.8920 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  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  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 22  2  0  0  0
 19 60  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 39  2  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 60  2  0  0  0
 46 47  1  0  0  0
 46 58  1  0  0  0
 46 59  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 60 61  1  0  0  0
M  END
> <s_m_entry_id>
414

> <s_m_entry_name>
CamMedNP_druglike.415

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   422.520

> <r_qp_dipole>
     4.185

> <r_qp_SASA>
   737.858

> <r_qp_FOSA>
   501.272

> <r_qp_FISA>
   132.971

> <r_qp_PISA>
   103.614

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1385.224

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0126430

> <r_qp_ACxDN^.5/SA>
   0.0054210

> <r_qp_glob>
   0.8144650

> <r_qp_QPpolrz>
    45.777

> <r_qp_QPlogPC16>
    12.977

> <r_qp_QPlogPoct>
    18.722

> <r_qp_QPlogPw>
     6.965

> <r_qp_QPlogPo/w>
     5.526

> <r_qp_QPlogS>
    -7.106

> <r_qp_CIQPlogS>
    -7.046

> <r_qp_QPlogHERG>
    -5.028

> <r_qp_QPPCaco>
   543.167

> <r_qp_QPlogBB>
    -1.195

> <r_qp_QPPMDCK>
   255.767

> <r_qp_QPlogKp>
    -2.933

> <r_qp_IP(eV)>
     9.337

> <r_qp_EA(eV)>
     0.362

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     1.322

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.293

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.048

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
3.9e-05

$$$$
LBS_UY_196_1
                    3D
 Structure written by MMmdl.
 44 48  0  0  1  0            999 V2000
    1.2300    0.7500   -0.1500 C   0  0  0  0  0  0
    0.0000    1.4200    0.0000 C   0  0  0  0  0  0
    0.0000    2.5000    0.0000 H   0  0  0  0  0  0
   -1.2300    0.7100    0.0000 C   0  0  0  0  0  0
   -2.4860    1.4350    0.1500 C   0  0  1  0  0  0
   -2.5120    1.4500    1.2400 H   0  0  0  0  0  0
   -1.2300   -0.7100    0.0000 C   0  0  0  0  0  0
   -2.1650   -1.2500    0.0000 H   0  0  0  0  0  0
    0.0000   -1.4200    0.0000 C   0  0  0  0  0  0
    0.0000   -2.5000    0.0000 H   0  0  0  0  0  0
    1.2300   -0.7500    0.1500 C   0  0  0  0  0  0
    2.6560   -1.2140   -0.1500 O   0  0  0  0  0  0
    3.5380    0.0000   -0.1500 C   0  0  0  0  0  0
    4.9680    0.0190   -0.3910 C   0  0  0  0  0  0
    2.6560    1.2140    0.1500 C   0  0  0  0  0  0
    2.9720    2.1860    0.4980 H   0  0  0  0  0  0
    5.6590   -1.1920   -0.6580 C   0  0  0  0  0  0
    5.1200   -2.1270   -0.6820 H   0  0  0  0  0  0
    7.0590   -1.1730   -0.8940 C   0  0  0  0  0  0
    7.5850   -2.0940   -1.0970 H   0  0  0  0  0  0
    7.7680    0.0570   -0.8630 C   0  0  0  0  0  0
    9.1250    0.0750   -1.0910 O   0  0  0  0  0  0
    9.5240   -0.7940   -1.2670 H   0  0  0  0  0  0
    7.0770    1.2680   -0.5950 C   0  0  0  0  0  0
    7.6160    2.2040   -0.5710 H   0  0  0  0  0  0
    5.6760    1.2490   -0.3590 C   0  0  0  0  0  0
    5.1510    2.1700   -0.1560 H   0  0  0  0  0  0
   -2.4860    2.9350   -0.1500 C   0  0  0  0  0  0
   -2.2660    3.0620   -1.2100 H   0  0  0  0  0  0
   -1.6930    3.3920    0.4430 H   0  0  0  0  0  0
   -3.7840    3.6850    0.1500 C   0  0  0  0  0  0
   -3.7840    4.8750   -0.6210 O   0  0  0  0  0  0
   -5.0840    2.8810   -0.1390 C   0  0  0  0  0  0
   -5.0840    1.4890    0.1390 C   0  0  0  0  0  0
   -3.7840    0.6850   -0.1500 O   0  0  0  0  0  0
   -6.3130    3.5770   -0.2780 C   0  0  0  0  0  0
   -6.3130    4.6360   -0.4900 H   0  0  0  0  0  0
   -7.5430    2.8810   -0.1390 C   0  0  0  0  0  0
   -8.4780    3.4110   -0.2450 H   0  0  0  0  0  0
   -7.5430    1.4890    0.1390 C   0  0  0  0  0  0
   -8.7350    0.8140    0.2740 O   0  0  0  0  0  0
   -9.5320    1.3610    0.1650 H   0  0  0  0  0  0
   -6.3130    0.7930    0.2780 C   0  0  0  0  0  0
   -6.3130   -0.2660    0.4900 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
  5 28  1  0  0  0
  5 35  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  1  0  0  0
 13 15  2  0  0  0
 14 17  2  0  0  0
 14 26  1  0  0  0
 15 16  1  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
 21 24  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  2  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 34 43  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 43  2  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
415

> <s_m_entry_name>
CamMedNP_druglike.416

> <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>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   372.376

> <r_qp_dipole>
     2.438

> <r_qp_SASA>
   668.484

> <r_qp_FOSA>
    44.134

> <r_qp_FISA>
   171.514

> <r_qp_PISA>
   452.837

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1158.068

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0051330

> <r_qp_ACxDN^.5/SA>
   0.0100490

> <r_qp_glob>
   0.7978050

> <r_qp_QPpolrz>
    43.232

> <r_qp_QPlogPC16>
    13.841

> <r_qp_QPlogPoct>
    20.366

> <r_qp_QPlogPw>
    12.742

> <r_qp_QPlogPo/w>
     3.726

> <r_qp_QPlogS>
    -6.274

> <r_qp_CIQPlogS>
    -6.177

> <r_qp_QPlogHERG>
    -6.963

> <r_qp_QPPCaco>
   234.117

> <r_qp_QPlogBB>
    -1.354

> <r_qp_QPPMDCK>
   102.987

> <r_qp_QPlogKp>
    -2.893

> <r_qp_IP(eV)>
     8.123

> <r_qp_EA(eV)>
     1.578

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.691

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    91.172

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.427

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
0

> <i_qp_#in56>
25

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.000254

$$$$
JTM_UY_010_1
                    3D
 Structure written by MMmdl.
 56 60  0  0  1  0            999 V2000
    1.3140    0.7000   -0.1150 C   0  0  0  0  0  0
    0.1170    1.4130   -0.0960 C   0  0  0  0  0  0
    0.1310    2.4990   -0.0640 H   0  0  0  0  0  0
   -1.1030    0.7320   -0.1130 C   0  0  0  0  0  0
   -2.2210    1.5220   -0.0950 O   0  0  0  0  0  0
   -1.1370   -0.6670   -0.1690 C   0  0  0  0  0  0
    0.0660   -1.3870   -0.1720 C   0  0  0  0  0  0
    0.0520   -2.4740   -0.2000 H   0  0  0  0  0  0
    1.2810   -0.7050   -0.1480 C   0  0  0  0  0  0
   -2.4400   -1.4060   -0.2000 C   0  0  0  0  0  0
   -2.6400   -1.8400    0.7880 H   0  0  0  0  0  0
   -2.3890   -2.2480   -0.9020 H   0  0  0  0  0  0
    2.5600   -1.3460   -0.1630 C   0  0  0  0  0  0
    3.7530   -0.6820   -0.1720 C   0  0  0  0  0  0
    3.7720    0.7970   -0.1650 C   0  0  0  0  0  0
    4.2570    1.1670   -1.0740 H   0  0  0  0  0  0
    4.3520    1.1580    0.6910 H   0  0  0  0  0  0
    2.4700    1.4510   -0.0900 O   0  0  0  0  0  0
    2.7110   -2.6840   -0.1740 O   0  0  0  0  0  0
    4.0660   -2.9040   -0.1920 C   0  0  0  0  0  0
    4.7520   -1.6850   -0.1970 C   0  0  0  0  0  0
    4.6770   -4.1670   -0.2070 C   0  0  0  0  0  0
    3.8910   -5.4520   -0.2090 C   0  0  0  0  0  0
    3.5060   -5.8890   -1.5970 C   0  0  0  0  0  0
    2.7990   -5.2180   -2.0850 H   0  0  0  0  0  0
    3.9050   -6.9880   -2.2680 C   0  0  0  0  0  0
    4.8720   -8.0190   -1.7540 C   0  0  0  0  0  0
    5.2650   -7.7960   -0.7610 H   0  0  0  0  0  0
    5.7290   -8.0990   -2.4310 H   0  0  0  0  0  0
    4.3830   -8.9980   -1.7010 H   0  0  0  0  0  0
    3.3880   -7.2660   -3.6560 C   0  0  0  0  0  0
    2.8640   -8.2270   -3.6790 H   0  0  0  0  0  0
    4.2180   -7.3040   -4.3690 H   0  0  0  0  0  0
    2.6880   -6.4980   -4.0020 H   0  0  0  0  0  0
    2.9660   -5.3020    0.3630 H   0  0  0  0  0  0
    4.4320   -6.2230    0.3470 H   0  0  0  0  0  0
    6.0830   -4.1360   -0.2440 C   0  0  0  0  0  0
    6.7550   -5.3310   -0.2670 O   0  0  0  0  0  0
    7.7090   -5.1580   -0.3300 H   0  0  0  0  0  0
    6.8100   -2.9410   -0.2520 C   0  0  0  0  0  0
    7.8970   -2.9500   -0.2760 H   0  0  0  0  0  0
    6.1560   -1.7030   -0.2260 C   0  0  0  0  0  0
    6.7280   -0.7800   -0.2310 H   0  0  0  0  0  0
   -3.4860    0.8690    0.1310 C   0  0  0  0  0  0
   -4.5480    1.8380   -0.4200 C   0  0  0  0  0  0
   -4.4180    1.9830   -1.4980 H   0  0  0  0  0  0
   -4.4460    2.8290    0.0370 H   0  0  0  0  0  0
   -5.5670    1.4810   -0.2380 H   0  0  0  0  0  0
   -3.7120    0.7350    1.6470 C   0  0  0  0  0  0
   -3.6530    1.7160    2.1330 H   0  0  0  0  0  0
   -2.9420    0.1200    2.1220 H   0  0  0  0  0  0
   -4.6900    0.2990    1.8750 H   0  0  0  0  0  0
   -3.5720   -0.4780   -0.6240 C   0  0  2  0  0  0
   -3.4760   -0.2980   -1.7040 H   0  0  0  0  0  0
   -4.8060   -1.1530   -0.3980 O   0  0  0  0  0  0
   -5.4980   -0.6880   -0.9000 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  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
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 53  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 21  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  2  0  0  0
 20 22  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 37  2  0  0  0
 23 24  1  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
 24 25  1  0  0  0
 24 26  2  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
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 49  1  0  0  0
 44 53  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
416

> <s_m_entry_name>
CamMedNP_druglike.417

> <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>
   406.477

> <r_qp_dipole>
     1.260

> <r_qp_SASA>
   703.169

> <r_qp_FOSA>
   432.309

> <r_qp_FISA>
    69.440

> <r_qp_PISA>
   201.421

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1277.545

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.450

> <r_qp_dip^2/V>
   0.0012430

> <r_qp_ACxDN^.5/SA>
   0.0089500

> <r_qp_glob>
   0.8097590

> <r_qp_QPpolrz>
    44.329

> <r_qp_QPlogPC16>
    12.470

> <r_qp_QPlogPoct>
    19.638

> <r_qp_QPlogPw>
     9.684

> <r_qp_QPlogPo/w>
     5.015

> <r_qp_QPlogS>
    -6.652

> <r_qp_CIQPlogS>
    -6.608

> <r_qp_QPlogHERG>
    -5.571

> <r_qp_QPPCaco>
  2174.729

> <r_qp_QPlogBB>
    -0.384

> <r_qp_QPPMDCK>
  1145.632

> <r_qp_QPlogKp>
    -1.706

> <r_qp_IP(eV)>
     8.136

> <r_qp_EA(eV)>
     0.641

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.985

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.763

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.001782

$$$$
ABD_UD_010
                    3D
 Structure written by MMmdl.
 55 56  0  0  1  0            999 V2000
    0.8220    0.4680    0.5000 C   0  0  0  0  0  0
   -0.4400    0.9630    0.9080 C   0  0  0  0  0  0
   -0.6050    2.3130    1.0900 O   0  0  0  0  0  0
   -1.5310    2.5490    0.9110 H   0  0  0  0  0  0
   -1.5430    0.1140    1.1600 C   0  0  0  0  0  0
   -2.8620    0.6480    1.6920 C   0  0  0  0  0  0
   -3.7290    1.2200    0.6020 C   0  0  0  0  0  0
   -3.9110    0.5240   -0.2190 H   0  0  0  0  0  0
   -4.2970    2.4400    0.5360 C   0  0  0  0  0  0
   -5.1400    2.8240   -0.6540 C   0  0  0  0  0  0
   -5.1970    2.0250   -1.4010 H   0  0  0  0  0  0
   -4.7190    3.7070   -1.1460 H   0  0  0  0  0  0
   -6.1620    3.0560   -0.3370 H   0  0  0  0  0  0
   -4.1960    3.5140    1.5840 C   0  0  0  0  0  0
   -5.1960    3.8020    1.9260 H   0  0  0  0  0  0
   -3.7070    4.4000    1.1660 H   0  0  0  0  0  0
   -3.6290    3.2120    2.4670 H   0  0  0  0  0  0
   -2.6440    1.3700    2.4860 H   0  0  0  0  0  0
   -3.4250   -0.1460    2.1970 H   0  0  0  0  0  0
   -1.3890   -1.2570    0.9160 C   0  0  0  0  0  0
   -2.4640   -2.0810    1.1620 O   0  0  0  0  0  0
   -2.1300   -3.0140    1.1530 H   0  0  0  0  0  0
   -0.1780   -1.7830    0.4420 C   0  0  0  0  0  0
    0.9140   -0.9210    0.2870 C   0  0  0  0  0  0
    2.1520   -1.5110   -0.0440 O   0  0  0  0  0  0
    3.3110   -0.7780   -0.2280 C   0  0  0  0  0  0
    4.3790   -1.2990   -0.5170 O   0  0  0  0  0  0
    3.1820    0.6670   -0.0630 C   0  0  0  0  0  0
    4.1100    1.1980   -0.2380 H   0  0  0  0  0  0
    2.0470    1.2940    0.2740 C   0  0  0  0  0  0
    1.9840    2.8050    0.4320 C   0  0  0  0  0  0
    3.2670    3.6090    0.1600 C   0  0  0  0  0  0
    3.0360    5.1020    0.3500 C   0  0  0  0  0  0
    3.9590    5.6560    0.1530 H   0  0  0  0  0  0
    2.7190    5.3230    1.3750 H   0  0  0  0  0  0
    2.2660    5.4710   -0.3350 H   0  0  0  0  0  0
    3.6120    3.4360   -0.8660 H   0  0  0  0  0  0
    4.0650    3.2900    0.8400 H   0  0  0  0  0  0
    1.6780    3.0330    1.4600 H   0  0  0  0  0  0
    1.2170    3.1910   -0.2530 H   0  0  0  0  0  0
   -0.1430   -3.2430    0.1550 C   0  0  0  0  0  0
    0.6980   -3.8070   -0.9820 C   0  0  1  0  0  0
    1.7990   -4.6860   -0.3900 C   0  0  0  0  0  0
    2.4620   -5.0610   -1.1760 H   0  0  0  0  0  0
    1.3790   -5.5490    0.1390 H   0  0  0  0  0  0
    2.4100   -4.1310    0.3300 H   0  0  0  0  0  0
    1.1500   -3.0030   -1.5700 H   0  0  0  0  0  0
   -0.1820   -4.6330   -1.9390 C   0  0  0  0  0  0
   -1.1940   -3.7760   -2.6900 C   0  0  0  0  0  0
   -1.7570   -4.3930   -3.3970 H   0  0  0  0  0  0
   -0.6940   -2.9840   -3.2550 H   0  0  0  0  0  0
   -1.9120   -3.3120   -2.0070 H   0  0  0  0  0  0
   -0.7170   -5.4190   -1.3920 H   0  0  0  0  0  0
    0.4560   -5.1360   -2.6750 H   0  0  0  0  0  0
   -0.9080   -3.9480    0.8180 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 30  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 20  2  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 14  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
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 39  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 38  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 41 42  1  0  0  0
 41 55  2  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 48 49  1  0  0  0
 48 53  1  0  0  0
 48 54  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
M  END
> <s_m_entry_id>
417

> <s_m_entry_name>
CamMedNP_druglike.418

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   372.460

> <r_qp_dipole>
     6.351

> <r_qp_SASA>
   680.453

> <r_qp_FOSA>
   512.625

> <r_qp_FISA>
   114.116

> <r_qp_PISA>
    53.712

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1244.366

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0324110

> <r_qp_ACxDN^.5/SA>
   0.0073480

> <r_qp_glob>
   0.8222410

> <r_qp_QPpolrz>
    38.380

> <r_qp_QPlogPC16>
    11.190

> <r_qp_QPlogPoct>
    16.682

> <r_qp_QPlogPw>
     6.903

> <r_qp_QPlogPo/w>
     4.278

> <r_qp_QPlogS>
    -5.361

> <r_qp_CIQPlogS>
    -5.386

> <r_qp_QPlogHERG>
    -4.664

> <r_qp_QPPCaco>
   819.855

> <r_qp_QPlogBB>
    -1.104

> <r_qp_QPPMDCK>
   399.126

> <r_qp_QPlogKp>
    -2.569

> <r_qp_IP(eV)>
     9.286

> <r_qp_EA(eV)>
     0.958

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.645

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.734

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.004367

$$$$
ABD_UD_012
                    3D
 Structure written by MMmdl.
 55 56  0  0  1  0            999 V2000
    0.7840    0.5090    0.3780 C   0  0  0  0  0  0
   -0.4480    1.0110    0.8610 C   0  0  0  0  0  0
   -0.5710    2.3520    1.1230 O   0  0  0  0  0  0
   -1.4960    2.6210    0.9890 H   0  0  0  0  0  0
   -1.5640    0.1770    1.1040 C   0  0  0  0  0  0
   -2.8490    0.7150    1.7120 C   0  0  0  0  0  0
   -3.7360    1.3690    0.6860 C   0  0  0  0  0  0
   -3.9660    0.7270   -0.1660 H   0  0  0  0  0  0
   -4.2730    2.6060    0.7090 C   0  0  0  0  0  0
   -5.1450    3.0780   -0.4270 C   0  0  0  0  0  0
   -5.2490    2.3250   -1.2150 H   0  0  0  0  0  0
   -4.7170    3.9770   -0.8830 H   0  0  0  0  0  0
   -6.1490    3.3170   -0.0610 H   0  0  0  0  0  0
   -4.1070    3.6150    1.8120 C   0  0  0  0  0  0
   -5.0870    3.9090    2.2030 H   0  0  0  0  0  0
   -3.6070    4.5100    1.4280 H   0  0  0  0  0  0
   -3.5200    3.2480    2.6560 H   0  0  0  0  0  0
   -2.5850    1.3850    2.5360 H   0  0  0  0  0  0
   -3.4170   -0.0910    2.1910 H   0  0  0  0  0  0
   -1.4560   -1.1820    0.7800 C   0  0  0  0  0  0
   -2.5520   -1.9840    1.0100 O   0  0  0  0  0  0
   -2.2610   -2.9240    0.8920 H   0  0  0  0  0  0
   -0.2740   -1.7160    0.2430 C   0  0  0  0  0  0
    0.8330   -0.8690    0.0880 C   0  0  0  0  0  0
    2.0400   -1.4620   -0.3400 O   0  0  0  0  0  0
    3.2070   -0.7450   -0.5360 C   0  0  0  0  0  0
    4.2470   -1.2720   -0.9090 O   0  0  0  0  0  0
    3.1230    0.6890   -0.2770 C   0  0  0  0  0  0
    4.0550    1.2080   -0.4610 H   0  0  0  0  0  0
    2.0200    1.3190    0.1490 C   0  0  0  0  0  0
    2.0040    2.8180    0.4020 C   0  0  0  0  0  0
    3.2970    3.6060    0.1330 C   0  0  0  0  0  0
    3.1140    5.0890    0.4270 C   0  0  0  0  0  0
    4.0440    5.6310    0.2300 H   0  0  0  0  0  0
    2.8430    5.2500    1.4750 H   0  0  0  0  0  0
    2.3300    5.5200   -0.2020 H   0  0  0  0  0  0
    3.5990    3.4920   -0.9150 H   0  0  0  0  0  0
    4.1110    3.2230    0.7590 H   0  0  0  0  0  0
    1.7420    2.9880    1.4540 H   0  0  0  0  0  0
    1.2240    3.2660   -0.2270 H   0  0  0  0  0  0
   -0.2800   -3.1640   -0.1140 C   0  0  0  0  0  0
    0.6740   -3.7160   -1.1560 C   0  0  0  0  0  0
    1.6190   -3.9330   -0.6450 H   0  0  0  0  0  0
    0.8500   -2.9630   -1.9320 H   0  0  0  0  0  0
    0.1550   -5.0030   -1.8240 C   0  0  0  0  0  0
   -1.0440   -4.7180   -2.7310 C   0  0  0  0  0  0
   -1.4010   -5.6400   -3.2010 H   0  0  0  0  0  0
   -0.7810   -4.0140   -3.5290 H   0  0  0  0  0  0
   -1.8790   -4.2910   -2.1670 H   0  0  0  0  0  0
   -0.1610   -5.7150   -1.0510 H   0  0  0  0  0  0
    1.2740   -5.6590   -2.6360 C   0  0  0  0  0  0
    2.1240   -5.9120   -1.9930 H   0  0  0  0  0  0
    1.6340   -4.9940   -3.4280 H   0  0  0  0  0  0
    0.9240   -6.5850   -3.1040 H   0  0  0  0  0  0
   -1.1270   -3.8630    0.4470 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 30  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 20  2  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 14  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
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 39  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 38  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 41 42  1  0  0  0
 41 55  2  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 45 51  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
M  END
> <s_m_entry_id>
418

> <s_m_entry_name>
CamMedNP_druglike.419

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   372.460

> <r_qp_dipole>
     6.038

> <r_qp_SASA>
   700.281

> <r_qp_FOSA>
   516.538

> <r_qp_FISA>
   123.911

> <r_qp_PISA>
    59.832

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1258.423

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0289680

> <r_qp_ACxDN^.5/SA>
   0.0071400

> <r_qp_glob>
   0.8049660

> <r_qp_QPpolrz>
    39.001

> <r_qp_QPlogPC16>
    11.459

> <r_qp_QPlogPoct>
    16.843

> <r_qp_QPlogPw>
     7.059

> <r_qp_QPlogPo/w>
     4.299

> <r_qp_QPlogS>
    -5.716

> <r_qp_CIQPlogS>
    -5.386

> <r_qp_QPlogHERG>
    -4.973

> <r_qp_QPPCaco>
   661.989

> <r_qp_QPlogBB>
    -1.254

> <r_qp_QPPMDCK>
   316.746

> <r_qp_QPlogKp>
    -2.728

> <r_qp_IP(eV)>
     9.286

> <r_qp_EA(eV)>
     0.972

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.676

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.903

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.001338

$$$$
PTA_UDS_305_1
                    3D
 Structure written by MMmdl.
 64 67  0  0  1  0            999 V2000
    1.4180    0.7540   -0.2920 C   0  0  1  0  0  0
    2.2680    0.9500   -1.5730 C   0  0  0  0  0  0
    3.2360    0.4540   -1.5240 H   0  0  0  0  0  0
    2.5010    2.0090   -1.7320 H   0  0  0  0  0  0
    1.7660    0.5920   -2.4750 H   0  0  0  0  0  0
    0.1640    1.7420   -0.3540 C   0  0  1  0  0  0
    0.5200    3.2650   -0.2780 C   0  0  0  0  0  0
    1.3180    3.4480    0.4490 H   0  0  0  0  0  0
   -0.6380    4.1830    0.1360 C   0  0  0  0  0  0
    0.9680    3.5560   -1.2240 H   0  0  0  0  0  0
   -0.4340    1.5270    0.5400 H   0  0  0  0  0  0
   -0.7210    1.3120   -1.5330 C   0  0  0  0  0  0
   -0.9610    2.0110   -2.6540 C   0  0  0  0  0  0
   -1.5790    1.6060   -3.4490 H   0  0  0  0  0  0
   -0.5140    2.9750   -2.8510 H   0  0  0  0  0  0
   -1.2720   -0.0870   -1.3910 C   0  0  0  0  0  0
   -1.8990   -0.3660   -2.2470 H   0  0  0  0  0  0
   -1.9180   -0.1320   -0.5060 H   0  0  0  0  0  0
   -0.1290   -1.0970   -1.2610 C   0  0  0  0  0  0
    0.4050   -1.1710   -2.2140 H   0  0  0  0  0  0
   -0.5690   -2.0830   -1.0750 H   0  0  0  0  0  0
    0.8390   -0.7130   -0.1170 C   0  0  1  0  0  0
    0.1950   -0.6400    0.7740 H   0  0  0  0  0  0
    1.8690   -1.8410    0.2370 C   0  0  1  0  0  0
    2.7440   -2.2930   -0.9490 C   0  0  0  0  0  0
    2.1400   -2.6070   -1.8060 H   0  0  0  0  0  0
    3.3600   -3.1590   -0.6700 H   0  0  0  0  0  0
    3.4420   -1.5300   -1.2870 H   0  0  0  0  0  0
    2.7720   -1.3850    1.4080 C   0  0  0  0  0  0
    3.5760   -2.1140    1.5730 H   0  0  0  0  0  0
    2.1990   -1.3680    2.3450 H   0  0  0  0  0  0
    3.3770   -0.0010    1.2180 C   0  0  0  0  0  0
    4.1240   -0.0190    0.4180 H   0  0  0  0  0  0
    3.9220    0.2760    2.1290 H   0  0  0  0  0  0
    2.3110    1.0600    0.9410 C   0  0  0  0  0  0
    2.8270    2.0190    0.8180 H   0  0  0  0  0  0
    1.6790    1.1530    1.8330 H   0  0  0  0  0  0
    1.1100   -3.0920    0.7180 C   0  0  0  0  0  0
    1.1680   -4.2130    0.2360 O   0  0  0  0  0  0
    0.3110   -2.8680    1.7820 O   0  0  0  0  0  0
   -0.0970   -3.7380    1.9740 H   0  0  0  0  0  0
   -1.2400    5.1120   -0.7560 C   0  0  0  0  0  0
   -2.4110    5.7850   -0.3920 C   0  0  0  0  0  0
   -2.9540    5.6340    0.8820 C   0  0  0  0  0  0
   -3.8600    6.1610    1.1710 H   0  0  0  0  0  0
   -2.3200    4.8150    1.8050 C   0  0  0  0  0  0
   -2.7400    4.7340    2.8070 H   0  0  0  0  0  0
   -1.1600    4.1000    1.4600 C   0  0  0  0  0  0
   -0.5480    3.2560    2.5510 C   0  0  0  0  0  0
   -0.7460    3.6940    3.5360 H   0  0  0  0  0  0
    0.5400    3.2030    2.4640 H   0  0  0  0  0  0
   -0.9710    2.2480    2.5410 H   0  0  0  0  0  0
   -0.6460    5.5040   -2.0510 C   0  0  0  0  0  0
    0.5600    5.4290   -2.2500 O   0  0  0  0  0  0
   -1.5470    6.0490   -3.1040 C   0  0  0  0  0  0
   -1.0580    5.9930   -4.3960 O   0  0  0  0  0  0
   -1.6140    6.5170   -4.9920 H   0  0  0  0  0  0
   -2.7210    6.6020   -2.7740 C   0  0  0  0  0  0
   -3.7180    7.2100   -3.7180 C   0  0  0  0  0  0
   -3.5160    6.9810   -4.7680 H   0  0  0  0  0  0
   -3.7310    8.2990   -3.6070 H   0  0  0  0  0  0
   -4.7240    6.8290   -3.5090 H   0  0  0  0  0  0
   -3.1190    6.6530   -1.3460 C   0  0  0  0  0  0
   -4.0430    7.3650   -0.9720 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 35  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 11  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  9 42  2  0  0  0
  9 48  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 15  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 24  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 53  1  0  0  0
 43 44  2  0  0  0
 43 63  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  2  0  0  0
 53 55  1  0  0  0
 55 56  1  0  0  0
 55 58  2  0  0  0
 56 57  1  0  0  0
 58 59  1  0  0  0
 58 63  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
 63 64  2  0  0  0
M  END
> <s_m_entry_id>
419

> <s_m_entry_name>
CamMedNP_druglike.420

> <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>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   436.547

> <r_qp_dipole>
     1.758

> <r_qp_SASA>
   669.546

> <r_qp_FOSA>
   388.478

> <r_qp_FISA>
   187.354

> <r_qp_PISA>
    93.713

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1312.207

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0023560

> <r_qp_ACxDN^.5/SA>
   0.0142570

> <r_qp_glob>
   0.8657380

> <r_qp_QPpolrz>
    44.687

> <r_qp_QPlogPC16>
    12.811

> <r_qp_QPlogPoct>
    21.673

> <r_qp_QPlogPw>
    11.938

> <r_qp_QPlogPo/w>
     3.930

> <r_qp_QPlogS>
    -5.342

> <r_qp_CIQPlogS>
    -5.953

> <r_qp_QPlogHERG>
    -2.344

> <r_qp_QPPCaco>
    41.958

> <r_qp_QPlogBB>
    -1.344

> <r_qp_QPPMDCK>
    20.428

> <r_qp_QPlogKp>
    -4.258

> <r_qp_IP(eV)>
     9.777

> <r_qp_EA(eV)>
     1.384

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.540

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.002

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.849

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.00011

$$$$
AN_UY_089
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    1.0390    0.6610   -0.0650 C   0  0  0  0  0  0
   -0.1820    1.3170   -0.3000 C   0  0  0  0  0  0
   -0.2190    2.8190   -0.5090 C   0  0  0  0  0  0
   -0.3550    3.5690    0.7890 C   0  0  0  0  0  0
   -1.3080    3.3980    1.2920 H   0  0  0  0  0  0
    0.5280    4.4040    1.3710 C   0  0  0  0  0  0
    0.1990    5.0670    2.6840 C   0  0  0  0  0  0
   -0.7900    4.7840    3.0590 H   0  0  0  0  0  0
    0.2120    6.1560    2.5730 H   0  0  0  0  0  0
    0.9350    4.7860    3.4450 H   0  0  0  0  0  0
    1.8820    4.7630    0.8260 C   0  0  0  0  0  0
    2.1090    4.2940   -0.1330 H   0  0  0  0  0  0
    2.6630    4.4570    1.5300 H   0  0  0  0  0  0
    1.9540    5.8460    0.6820 H   0  0  0  0  0  0
   -1.0640    3.0890   -1.1550 H   0  0  0  0  0  0
    0.6570    3.1290   -1.0870 H   0  0  0  0  0  0
   -1.3740    0.5590   -0.2920 C   0  0  0  0  0  0
   -1.3470   -0.8300   -0.0880 C   0  0  0  0  0  0
   -0.1160   -1.4610    0.1300 C   0  0  0  0  0  0
   -0.0870   -2.8230    0.3320 O   0  0  0  0  0  0
    0.8570   -3.0840    0.4750 H   0  0  0  0  0  0
    1.0680   -0.7140    0.1470 C   0  0  0  0  0  0
   -2.5360    1.2490   -0.5170 O   0  0  0  0  0  0
   -3.8050    0.5930   -0.3240 C   0  0  0  0  0  0
   -4.6650    0.9810   -1.5320 C   0  0  0  0  0  0
   -4.2200    0.6110   -2.4640 H   0  0  0  0  0  0
   -4.7270    2.0710   -1.6330 H   0  0  0  0  0  0
   -5.6840    0.5850   -1.4560 H   0  0  0  0  0  0
   -4.4190    1.1730    0.9560 C   0  0  0  0  0  0
   -4.4800    2.2660    0.8980 H   0  0  0  0  0  0
   -3.7940    0.9470    1.8280 H   0  0  0  0  0  0
   -5.4250    0.7810    1.1420 H   0  0  0  0  0  0
   -3.7430   -0.9100   -0.2210 C   0  0  0  0  0  0
   -4.6800   -1.4610   -0.2180 H   0  0  0  0  0  0
   -2.5950   -1.5820   -0.1150 C   0  0  0  0  0  0
   -2.5710   -2.6640   -0.0320 H   0  0  0  0  0  0
    2.3570   -1.3720    0.3930 C   0  0  0  0  0  0
    2.3680   -2.5900    0.5660 O   0  0  0  0  0  0
    3.5680   -0.5210    0.4270 C   0  0  0  0  0  0
    4.9140   -1.0630    0.6710 C   0  0  0  0  0  0
    3.3810    0.7850    0.1960 C   0  0  0  0  0  0
    4.1800    1.5170    0.1710 H   0  0  0  0  0  0
    2.1880    1.4160   -0.0530 O   0  0  0  0  0  0
    5.3800   -2.1670   -0.0590 C   0  0  0  0  0  0
    4.7500   -2.6360   -0.8130 H   0  0  0  0  0  0
    6.6580   -2.6870    0.1660 C   0  0  0  0  0  0
    6.9920   -3.5410   -0.4160 H   0  0  0  0  0  0
    7.4750   -2.1020    1.1270 C   0  0  0  0  0  0
    8.7300   -2.5760    1.3800 O   0  0  0  0  0  0
    8.8840   -3.3540    0.8200 H   0  0  0  0  0  0
    7.0330   -1.0110    1.8660 C   0  0  0  0  0  0
    7.6770   -0.5660    2.6190 H   0  0  0  0  0  0
    5.7550   -0.4940    1.6410 C   0  0  0  0  0  0
    5.4220    0.3520    2.2390 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 40 44  2  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
420

> <s_m_entry_name>
CamMedNP_druglike.421

> <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>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   404.462

> <r_qp_dipole>
     2.689

> <r_qp_SASA>
   703.997

> <r_qp_FOSA>
   314.696

> <r_qp_FISA>
   119.625

> <r_qp_PISA>
   269.676

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1277.880

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0056600

> <r_qp_ACxDN^.5/SA>
   0.0053270

> <r_qp_glob>
   0.8089480

> <r_qp_QPpolrz>
    44.352

> <r_qp_QPlogPC16>
    13.083

> <r_qp_QPlogPoct>
    18.198

> <r_qp_QPlogPw>
     8.117

> <r_qp_QPlogPo/w>
     5.230

> <r_qp_QPlogS>
    -6.911

> <r_qp_CIQPlogS>
    -7.078

> <r_qp_QPlogHERG>
    -5.909

> <r_qp_QPPCaco>
   726.933

> <r_qp_QPlogBB>
    -0.957

> <r_qp_QPPMDCK>
   350.463

> <r_qp_QPlogKp>
    -2.294

> <r_qp_IP(eV)>
     8.728

> <r_qp_EA(eV)>
     0.703

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     1.158

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.825

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.505

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000252

$$$$
BNG_UY_061
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    1.1560    0.7120   -0.6550 C   0  0  0  0  0  0
    0.0390    1.5180   -0.3650 C   0  0  0  0  0  0
   -1.1860    0.9100   -0.0620 C   0  0  0  0  0  0
   -1.3080   -0.4930   -0.0290 C   0  0  0  0  0  0
   -2.6300   -1.1370    0.3550 C   0  0  0  0  0  0
   -3.4420   -1.5260   -0.8510 C   0  0  0  0  0  0
   -3.6450   -0.6950   -1.5280 H   0  0  0  0  0  0
   -3.9400   -2.7370   -1.1710 C   0  0  0  0  0  0
   -4.7340   -2.9220   -2.4400 C   0  0  0  0  0  0
   -4.8220   -1.9960   -3.0160 H   0  0  0  0  0  0
   -5.7470   -3.2660   -2.2060 H   0  0  0  0  0  0
   -4.2520   -3.6680   -3.0810 H   0  0  0  0  0  0
   -3.7960   -3.9900   -0.3520 C   0  0  0  0  0  0
   -3.2580   -3.8420    0.5860 H   0  0  0  0  0  0
   -3.2560   -4.7520   -0.9240 H   0  0  0  0  0  0
   -4.7850   -4.3880   -0.0980 H   0  0  0  0  0  0
   -3.2300   -0.4540    0.9680 H   0  0  0  0  0  0
   -2.4240   -1.9810    1.0210 H   0  0  0  0  0  0
   -0.1840   -1.2760   -0.3610 C   0  0  0  0  0  0
   -0.2980   -2.6400   -0.3750 O   0  0  0  0  0  0
   -1.1860   -2.8830   -0.6860 H   0  0  0  0  0  0
    1.0520   -0.6830   -0.6620 C   0  0  0  0  0  0
    0.1290    2.9760   -0.3550 C   0  0  0  0  0  0
    1.0860    3.4650   -0.5000 H   0  0  0  0  0  0
   -0.9890    3.6850   -0.1880 C   0  0  0  0  0  0
   -0.9360    4.7710   -0.2070 H   0  0  0  0  0  0
   -2.3400    3.0470    0.0060 C   0  0  0  0  0  0
   -3.2080    3.2790   -1.2360 C   0  0  0  0  0  0
   -2.7630    2.8060   -2.1200 H   0  0  0  0  0  0
   -3.3430    4.3450   -1.4490 H   0  0  0  0  0  0
   -4.1980    2.8240   -1.1110 H   0  0  0  0  0  0
   -3.0200    3.6650    1.2340 C   0  0  0  0  0  0
   -4.0060    3.2150    1.4020 H   0  0  0  0  0  0
   -3.1520    4.7480    1.1300 H   0  0  0  0  0  0
   -2.4360    3.4750    2.1420 H   0  0  0  0  0  0
   -2.3130    1.6270    0.2470 O   0  0  0  0  0  0
    2.2550   -1.4760   -1.0050 C   0  0  0  0  0  0
    2.2380   -2.6980   -1.0860 O   0  0  0  0  0  0
    3.5150   -0.7250   -1.2560 C   0  0  0  0  0  0
    4.7880   -1.3930   -1.5860 C   0  0  0  0  0  0
    3.4460    0.6080   -1.2100 C   0  0  0  0  0  0
    4.2850    1.2660   -1.4010 H   0  0  0  0  0  0
    2.3360    1.3600   -0.9380 O   0  0  0  0  0  0
    4.8490   -2.3350   -2.6240 C   0  0  0  0  0  0
    3.9540   -2.5880   -3.1910 H   0  0  0  0  0  0
    6.0520   -2.9710   -2.9460 C   0  0  0  0  0  0
    6.0660   -3.6960   -3.7540 H   0  0  0  0  0  0
    7.2020   -2.6630   -2.2260 C   0  0  0  0  0  0
    8.3970   -3.2590   -2.5060 O   0  0  0  0  0  0
    8.2580   -3.9080   -3.2160 H   0  0  0  0  0  0
    7.1640   -1.7360   -1.1920 C   0  0  0  0  0  0
    8.0680   -1.5090   -0.6330 H   0  0  0  0  0  0
    5.9610   -1.1040   -0.8690 C   0  0  0  0  0  0
    5.9500   -0.3920   -0.0470 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 40 44  2  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
421

> <s_m_entry_name>
CamMedNP_druglike.422

> <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>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   404.462

> <r_qp_dipole>
     5.326

> <r_qp_SASA>
   709.785

> <r_qp_FOSA>
   320.125

> <r_qp_FISA>
   107.631

> <r_qp_PISA>
   282.029

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1283.315

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0221070

> <r_qp_ACxDN^.5/SA>
   0.0052830

> <r_qp_glob>
   0.8046250

> <r_qp_QPpolrz>
    44.687

> <r_qp_QPlogPC16>
    13.145

> <r_qp_QPlogPoct>
    18.485

> <r_qp_QPlogPw>
     8.133

> <r_qp_QPlogPo/w>
     5.361

> <r_qp_QPlogS>
    -7.017

> <r_qp_CIQPlogS>
    -7.078

> <r_qp_QPlogHERG>
    -6.038

> <r_qp_QPPCaco>
   944.577

> <r_qp_QPlogBB>
    -0.846

> <r_qp_QPPMDCK>
   465.141

> <r_qp_QPlogKp>
    -2.030

> <r_qp_IP(eV)>
     8.739

> <r_qp_EA(eV)>
     0.568

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     1.172

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.080

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000364

$$$$
ZTF_UY_148_1
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    0.9910    0.6220   -0.0400 C   0  0  0  0  0  0
   -0.2130    1.3050   -0.2900 C   0  0  0  0  0  0
   -0.2130    2.8050   -0.5100 C   0  0  0  0  0  0
   -0.3490    3.5670    0.7810 C   0  0  0  0  0  0
   -1.3120    3.4230    1.2710 H   0  0  0  0  0  0
    0.5460    4.3850    1.3700 C   0  0  0  0  0  0
    1.9160    4.7060    0.8410 C   0  0  0  0  0  0
    2.1450    4.2250   -0.1110 H   0  0  0  0  0  0
    2.6790    4.3870    1.5590 H   0  0  0  0  0  0
    2.0170    5.7870    0.6910 H   0  0  0  0  0  0
    0.2150    5.0650    2.6740 C   0  0  0  0  0  0
    0.2570    6.1520    2.5550 H   0  0  0  0  0  0
    0.9330    4.7700    3.4470 H   0  0  0  0  0  0
   -0.7860    4.8090    3.0360 H   0  0  0  0  0  0
   -1.0440    3.0890   -1.1690 H   0  0  0  0  0  0
    0.6770    3.0920   -1.0790 H   0  0  0  0  0  0
   -1.4220    0.5740   -0.2860 C   0  0  0  0  0  0
   -1.4290   -0.8130   -0.0700 C   0  0  0  0  0  0
   -0.2160   -1.4710    0.1630 C   0  0  0  0  0  0
   -0.2210   -2.8310    0.3760 O   0  0  0  0  0  0
    0.7160   -3.1140    0.5290 H   0  0  0  0  0  0
    0.9850   -0.7520    0.1830 C   0  0  0  0  0  0
    2.2570   -1.4380    0.4450 C   0  0  0  0  0  0
    2.2380   -2.6540    0.6280 O   0  0  0  0  0  0
    3.4870   -0.6160    0.4800 C   0  0  0  0  0  0
    4.8180   -1.1870    0.7390 C   0  0  0  0  0  0
    3.3330    0.6920    0.2380 C   0  0  0  0  0  0
    4.1490    1.4050    0.2120 H   0  0  0  0  0  0
    2.1560    1.3490   -0.0250 O   0  0  0  0  0  0
    5.2630   -2.3090    0.0230 C   0  0  0  0  0  0
    4.6260   -2.7700   -0.7310 H   0  0  0  0  0  0
    6.5270   -2.8570    0.2620 C   0  0  0  0  0  0
    6.8440   -3.7250   -0.3080 H   0  0  0  0  0  0
    7.3510   -2.2820    1.2240 C   0  0  0  0  0  0
    8.5920   -2.7840    1.4900 O   0  0  0  0  0  0
    8.7300   -3.5720    0.9390 H   0  0  0  0  0  0
    6.9300   -1.1740    1.9480 C   0  0  0  0  0  0
    7.5790   -0.7370    2.7010 H   0  0  0  0  0  0
    5.6660   -0.6280    1.7090 C   0  0  0  0  0  0
    5.3490    0.2310    2.2960 H   0  0  0  0  0  0
   -2.5660    1.2900   -0.5260 O   0  0  0  0  0  0
   -3.8510    0.6650   -0.3400 C   0  0  0  0  0  0
   -4.6900    1.0620   -1.5610 C   0  0  0  0  0  0
   -4.2440    0.6740   -2.4840 H   0  0  0  0  0  0
   -4.7260    2.1530   -1.6720 H   0  0  0  0  0  0
   -5.7190    0.6910   -1.4920 H   0  0  0  0  0  0
   -4.4650    1.2720    0.9280 C   0  0  0  0  0  0
   -4.5000    2.3650    0.8590 H   0  0  0  0  0  0
   -3.8550    1.0390    1.8080 H   0  0  0  0  0  0
   -5.4820    0.9050    1.1070 H   0  0  0  0  0  0
   -3.8260   -0.8380   -0.2230 C   0  0  0  0  0  0
   -4.7760   -1.3660   -0.2230 H   0  0  0  0  0  0
   -2.6950   -1.5360   -0.1010 C   0  0  0  0  0  0
   -2.6970   -2.6170   -0.0080 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 26 30  2  0  0  0
 26 39  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 42 51  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
422

> <s_m_entry_name>
CamMedNP_druglike.423

> <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>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   404.462

> <r_qp_dipole>
     2.669

> <r_qp_SASA>
   702.916

> <r_qp_FOSA>
   314.210

> <r_qp_FISA>
   119.613

> <r_qp_PISA>
   269.093

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1276.917

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0055770

> <r_qp_ACxDN^.5/SA>
   0.0053350

> <r_qp_glob>
   0.8097850

> <r_qp_QPpolrz>
    44.308

> <r_qp_QPlogPC16>
    13.068

> <r_qp_QPlogPoct>
    18.184

> <r_qp_QPlogPw>
     8.110

> <r_qp_QPlogPo/w>
     5.223

> <r_qp_QPlogS>
    -6.892

> <r_qp_CIQPlogS>
    -7.078

> <r_qp_QPlogHERG>
    -5.893

> <r_qp_QPPCaco>
   727.125

> <r_qp_QPlogBB>
    -0.954

> <r_qp_QPPMDCK>
   350.563

> <r_qp_QPlogKp>
    -2.296

> <r_qp_IP(eV)>
     8.727

> <r_qp_EA(eV)>
     0.704

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     1.156

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.789

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.493

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.000263

$$$$
BNG_UY_055
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
    1.2200    0.6790   -0.3480 C   0  0  0  0  0  0
   -0.0720    1.2840   -0.7390 C   0  0  0  0  0  0
   -0.0990    2.2840   -1.4460 O   0  0  0  0  0  0
   -1.3270    0.6060   -0.3450 C   0  0  0  0  0  0
   -1.2780   -0.7500   -0.0320 C   0  0  0  0  0  0
    0.0110   -1.4580    0.0080 C   0  0  0  0  0  0
    0.0440   -2.6790    0.1120 O   0  0  0  0  0  0
    1.2540   -0.6770   -0.0320 C   0  0  0  0  0  0
   -2.5650    1.2640   -0.3180 C   0  0  0  0  0  0
   -2.6050    2.6080   -0.5910 O   0  0  0  0  0  0
   -3.5260    2.8920   -0.7090 H   0  0  0  0  0  0
   -3.7490    0.5660    0.0070 C   0  0  0  0  0  0
   -5.0580    1.2430    0.0650 C   0  0  0  0  0  0
   -5.8030    0.8800   -0.6360 H   0  0  0  0  0  0
   -5.3280    2.1980    0.9680 C   0  0  0  0  0  0
   -4.5470    2.4880    1.6730 H   0  0  0  0  0  0
   -6.6340    2.9410    1.1450 C   0  0  0  0  0  0
   -7.2120    2.6430    2.5300 C   0  0  0  0  0  0
   -8.1180    3.2320    2.7090 H   0  0  0  0  0  0
   -6.4940    2.8940    3.3200 H   0  0  0  0  0  0
   -7.4710    1.5840    2.6360 H   0  0  0  0  0  0
   -7.6930    2.6740    0.0710 C   0  0  0  0  0  0
   -7.3100    2.9070   -0.9280 H   0  0  0  0  0  0
   -8.5760    3.3000    0.2380 H   0  0  0  0  0  0
   -8.0230    1.6290    0.0780 H   0  0  0  0  0  0
   -6.3950    4.0120    1.1030 H   0  0  0  0  0  0
   -3.6850   -0.8180    0.2790 C   0  0  0  0  0  0
   -4.8770   -1.4400    0.5600 O   0  0  0  0  0  0
   -4.8420   -2.8280    0.8680 C   0  0  0  0  0  0
   -5.8680   -3.1510    1.0680 H   0  0  0  0  0  0
   -4.2520   -3.0180    1.7710 H   0  0  0  0  0  0
   -4.4700   -3.4120    0.0190 H   0  0  0  0  0  0
   -2.4470   -1.4640    0.2640 C   0  0  0  0  0  0
   -2.3620   -2.5230    0.4890 H   0  0  0  0  0  0
    2.4660   -1.3130    0.2690 C   0  0  0  0  0  0
    2.4780   -2.3770    0.5000 H   0  0  0  0  0  0
    3.6610   -0.5850    0.2840 C   0  0  0  0  0  0
    4.9640   -1.2700    0.5760 C   0  0  0  0  0  0
    4.8180   -2.1170    1.2540 H   0  0  0  0  0  0
    5.6660   -0.5840    1.0610 H   0  0  0  0  0  0
    5.4100   -1.6340   -0.3550 H   0  0  0  0  0  0
    3.6280    0.7800   -0.0210 C   0  0  0  0  0  0
    4.5560    1.3480   -0.0120 H   0  0  0  0  0  0
    2.4150    1.4080   -0.3260 C   0  0  0  0  0  0
    2.4120    2.7520   -0.5710 O   0  0  0  0  0  0
    3.3190    3.0950   -0.5690 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  2  0  0  0
  1 44  1  0  0  0
  2  3  2  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 33  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 12 27  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 22  1  0  0  0
 17 26  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
 27 28  1  0  0  0
 27 33  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
423

> <s_m_entry_name>
CamMedNP_druglike.424

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   352.386

> <r_qp_dipole>
     2.638

> <r_qp_SASA>
   645.114

> <r_qp_FOSA>
   376.679

> <r_qp_FISA>
   150.228

> <r_qp_PISA>
   118.207

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.200

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0061450

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8143490

> <r_qp_QPpolrz>
    37.075

> <r_qp_QPlogPC16>
    10.616

> <r_qp_QPlogPoct>
    14.357

> <r_qp_QPlogPw>
     6.181

> <r_qp_QPlogPo/w>
     3.711

> <r_qp_QPlogS>
    -5.403

> <r_qp_CIQPlogS>
    -5.424

> <r_qp_QPlogHERG>
    -5.100

> <r_qp_QPPCaco>
   372.638

> <r_qp_QPlogBB>
    -1.248

> <r_qp_QPPMDCK>
   170.201

> <r_qp_QPlogKp>
    -3.392

> <r_qp_IP(eV)>
     9.273

> <r_qp_EA(eV)>
     1.229

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.556

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.693

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.743

> <i_qp_#NandO>
5

> <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>
26

> <r_qp_Jm>
0.000566

$$$$
AN_UY_165
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.1820    0.7850   -0.1630 C   0  0  0  0  0  0
    0.0440    1.5840    0.0060 C   0  0  0  0  0  0
    0.1480    2.9450    0.0690 O   0  0  0  0  0  0
   -0.7340    3.3470    0.1120 H   0  0  0  0  0  0
   -1.2230    1.0040    0.1480 C   0  0  0  0  0  0
   -2.1020    1.6280    0.2890 H   0  0  0  0  0  0
   -1.3730   -0.3870    0.1180 C   0  0  0  0  0  0
   -2.7230   -1.0120    0.3020 C   0  0  0  0  0  0
   -2.7870   -1.9680   -0.2290 H   0  0  0  0  0  0
   -3.5120   -0.3660   -0.0990 H   0  0  0  0  0  0
   -2.9140   -1.1850    1.3660 H   0  0  0  0  0  0
   -0.2350   -1.1860   -0.0190 C   0  0  0  0  0  0
   -0.3340   -2.2710   -0.0140 H   0  0  0  0  0  0
    1.0320   -0.6010   -0.1560 C   0  0  0  0  0  0
    2.2040   -1.4780   -0.2730 C   0  0  0  0  0  0
    2.0660   -2.6880   -0.4110 O   0  0  0  0  0  0
    3.5480   -0.8920   -0.1840 C   0  0  0  0  0  0
    3.7180    0.4920   -0.1950 C   0  0  0  0  0  0
    2.5310    1.3570   -0.3800 C   0  0  0  0  0  0
    2.6590    2.5090   -0.7740 O   0  0  0  0  0  0
    4.6480   -1.7570   -0.0730 C   0  0  0  0  0  0
    4.4690   -2.8280   -0.0740 H   0  0  0  0  0  0
    5.9360   -1.2390    0.0420 C   0  0  0  0  0  0
    7.0890   -1.9670    0.1590 O   0  0  0  0  0  0
    6.9600   -3.3920    0.1680 C   0  0  0  0  0  0
    8.3460   -3.9660    0.2480 C   0  0  0  0  0  0
    9.0350   -3.4850   -0.4420 H   0  0  0  0  0  0
    8.7970   -4.9550    1.0490 C   0  0  0  0  0  0
   10.2440   -5.4380    1.0670 C   0  0  0  0  0  0
   11.2480   -4.7300    0.1460 C   0  0  0  0  0  0
   12.6230   -5.3290    0.2720 C   0  0  0  0  0  0
   12.7480   -6.2720   -0.2610 H   0  0  0  0  0  0
   13.6820   -4.8250    0.9360 C   0  0  0  0  0  0
   13.6730   -3.5540    1.7390 C   0  0  0  0  0  0
   12.6770   -3.1190    1.8540 H   0  0  0  0  0  0
   14.3160   -2.8050    1.2660 H   0  0  0  0  0  0
   14.0520   -3.7450    2.7490 H   0  0  0  0  0  0
   15.0050   -5.5440    0.9270 C   0  0  0  0  0  0
   15.7840   -4.8970    0.5100 H   0  0  0  0  0  0
   14.9790   -6.4600    0.3270 H   0  0  0  0  0  0
   15.2930   -5.8230    1.9460 H   0  0  0  0  0  0
   11.2640   -3.6540    0.3520 H   0  0  0  0  0  0
   10.9350   -4.8350   -0.9000 H   0  0  0  0  0  0
   10.2420   -6.5080    0.8200 H   0  0  0  0  0  0
   10.6070   -5.3550    2.1000 H   0  0  0  0  0  0
    7.9250   -5.7120    2.0210 C   0  0  0  0  0  0
    6.8600   -5.4960    1.9170 H   0  0  0  0  0  0
    8.2180   -5.4760    3.0500 H   0  0  0  0  0  0
    8.0400   -6.7900    1.8690 H   0  0  0  0  0  0
    6.5050   -3.7320   -0.7700 H   0  0  0  0  0  0
    6.3430   -3.6910    1.0190 H   0  0  0  0  0  0
    6.1130    0.1460    0.0500 C   0  0  0  0  0  0
    7.1200    0.5410    0.1550 H   0  0  0  0  0  0
    5.0140    1.0050   -0.0650 C   0  0  0  0  0  0
    5.2310    2.3530   -0.0160 O   0  0  0  0  0  0
    6.1820    2.5450   -0.0050 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 46  1  0  0  0
 29 30  1  0  0  0
 29 44  1  0  0  0
 29 45  1  0  0  0
 30 31  1  0  0  0
 30 42  1  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
424

> <s_m_entry_name>
CamMedNP_druglike.425

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     3.296

> <r_qp_SASA>
   770.210

> <r_qp_FOSA>
   429.300

> <r_qp_FISA>
   162.477

> <r_qp_PISA>
   178.433

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1350.911

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0080430

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7673150

> <r_qp_QPpolrz>
    44.477

> <r_qp_QPlogPC16>
    13.361

> <r_qp_QPlogPoct>
    16.884

> <r_qp_QPlogPw>
     6.313

> <r_qp_QPlogPo/w>
     5.123

> <r_qp_QPlogS>
    -7.285

> <r_qp_CIQPlogS>
    -6.573

> <r_qp_QPlogHERG>
    -6.148

> <r_qp_QPPCaco>
   285.189

> <r_qp_QPlogBB>
    -1.758

> <r_qp_QPPMDCK>
   127.472

> <r_qp_QPlogKp>
    -3.117

> <r_qp_IP(eV)>
     9.294

> <r_qp_EA(eV)>
     1.249

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.063

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    87.926

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.406

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
1.6e-05

$$$$
PTA_UDS_021
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.0530    0.7790    0.0340 C   0  0  0  0  0  0
   -0.1040    1.5470    0.2210 C   0  0  0  0  0  0
   -0.0360    2.9100    0.2870 O   0  0  0  0  0  0
   -0.9270    3.2880    0.3530 H   0  0  0  0  0  0
   -1.3530    0.9340    0.3730 C   0  0  0  0  0  0
   -2.2490    1.5340    0.5120 H   0  0  0  0  0  0
   -1.4650   -0.4600    0.3540 C   0  0  0  0  0  0
   -2.8070   -1.1200    0.4800 C   0  0  0  0  0  0
   -3.4760   -0.5260    1.1120 H   0  0  0  0  0  0
   -2.7160   -2.1080    0.9420 H   0  0  0  0  0  0
   -3.2610   -1.2330   -0.5090 H   0  0  0  0  0  0
   -0.3130   -1.2290    0.1680 C   0  0  0  0  0  0
   -0.3870   -2.3150    0.1440 H   0  0  0  0  0  0
    0.9370   -0.6100    0.0220 C   0  0  0  0  0  0
    2.1270   -1.4560   -0.1310 C   0  0  0  0  0  0
    2.0160   -2.6670   -0.2900 O   0  0  0  0  0  0
    3.4590   -0.8400   -0.0520 C   0  0  0  0  0  0
    3.5960    0.5470   -0.0390 C   0  0  0  0  0  0
    2.3860    1.3870   -0.1900 C   0  0  0  0  0  0
    2.4820    2.5500   -0.5610 O   0  0  0  0  0  0
    4.5810   -1.6800    0.0250 C   0  0  0  0  0  0
    4.4260   -2.7560    0.0080 H   0  0  0  0  0  0
    5.8580   -1.1340    0.1300 C   0  0  0  0  0  0
    7.0290   -1.8370    0.2160 O   0  0  0  0  0  0
    6.9340   -3.2640    0.1940 C   0  0  0  0  0  0
    8.3340   -3.8070    0.2420 C   0  0  0  0  0  0
    9.0040   -3.2900   -0.4420 H   0  0  0  0  0  0
    8.8170   -4.8070    1.0080 C   0  0  0  0  0  0
   10.2750   -5.2560    0.9970 C   0  0  0  0  0  0
   11.2520   -4.4990    0.0870 C   0  0  0  0  0  0
   12.6420   -5.0680    0.1820 C   0  0  0  0  0  0
   12.7840   -5.9920   -0.3780 H   0  0  0  0  0  0
   13.6960   -4.5570    0.8480 C   0  0  0  0  0  0
   15.0360   -5.2430    0.8060 C   0  0  0  0  0  0
   15.0250   -6.1420    0.1820 H   0  0  0  0  0  0
   15.3410   -5.5420    1.8140 H   0  0  0  0  0  0
   15.7940   -4.5660    0.3990 H   0  0  0  0  0  0
   13.6640   -3.3090    1.6860 C   0  0  0  0  0  0
   12.6600   -2.9030    1.8250 H   0  0  0  0  0  0
   14.2830   -2.5310    1.2270 H   0  0  0  0  0  0
   14.0600   -3.5180    2.6860 H   0  0  0  0  0  0
   11.2440   -3.4300    0.3220 H   0  0  0  0  0  0
   10.9300   -4.5830   -0.9590 H   0  0  0  0  0  0
   10.2950   -6.3190    0.7200 H   0  0  0  0  0  0
   10.6480   -5.1940    2.0290 H   0  0  0  0  0  0
    7.9740   -5.6130    1.9670 C   0  0  0  0  0  0
    6.9030   -5.4200    1.8790 H   0  0  0  0  0  0
    8.2720   -5.4000    2.9990 H   0  0  0  0  0  0
    8.1130   -6.6840    1.7820 H   0  0  0  0  0  0
    6.4740   -3.5930   -0.7460 H   0  0  0  0  0  0
    6.3370   -3.5970    1.0460 H   0  0  0  0  0  0
    6.0020    0.2540    0.1630 C   0  0  0  0  0  0
    7.0010    0.6710    0.2600 H   0  0  0  0  0  0
    4.8810    1.0890    0.0810 C   0  0  0  0  0  0
    5.0670    2.4400    0.1520 O   0  0  0  0  0  0
    6.0140    2.6550    0.1520 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 46  1  0  0  0
 29 30  1  0  0  0
 29 44  1  0  0  0
 29 45  1  0  0  0
 30 31  1  0  0  0
 30 42  1  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
425

> <s_m_entry_name>
CamMedNP_druglike.426

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     3.172

> <r_qp_SASA>
   770.993

> <r_qp_FOSA>
   429.251

> <r_qp_FISA>
   162.376

> <r_qp_PISA>
   179.366

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1351.667

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0074450

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7668220

> <r_qp_QPpolrz>
    44.516

> <r_qp_QPlogPC16>
    13.376

> <r_qp_QPlogPoct>
    16.888

> <r_qp_QPlogPw>
     6.321

> <r_qp_QPlogPo/w>
     5.130

> <r_qp_QPlogS>
    -7.300

> <r_qp_CIQPlogS>
    -6.573

> <r_qp_QPlogHERG>
    -6.160

> <r_qp_QPPCaco>
   285.818

> <r_qp_QPlogBB>
    -1.760

> <r_qp_QPPMDCK>
   127.775

> <r_qp_QPlogKp>
    -3.112

> <r_qp_IP(eV)>
     9.293

> <r_qp_EA(eV)>
     1.250

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.065

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    87.983

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.402

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
1.6e-05

$$$$
PTA_UDS_233
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.2260    0.8960    0.1030 C   0  0  0  0  0  0
    0.0550    1.6470    0.2650 C   0  0  0  0  0  0
    0.1080    2.9420    0.6990 O   0  0  0  0  0  0
   -0.7770    3.3370    0.6840 H   0  0  0  0  0  0
   -1.2000    1.0770    0.0180 C   0  0  0  0  0  0
   -2.1070    1.6610    0.1540 H   0  0  0  0  0  0
   -1.3040   -0.2530   -0.4010 C   0  0  0  0  0  0
   -2.6480   -0.8760   -0.6360 C   0  0  0  0  0  0
   -2.5880   -1.6610   -1.3970 H   0  0  0  0  0  0
   -3.3670   -0.1320   -0.9940 H   0  0  0  0  0  0
   -3.0260   -1.3130    0.2940 H   0  0  0  0  0  0
   -0.1390   -1.0130   -0.5330 C   0  0  0  0  0  0
   -0.2080   -2.0590   -0.8300 H   0  0  0  0  0  0
    1.1150   -0.4400   -0.2800 C   0  0  0  0  0  0
    2.3120   -1.2800   -0.4070 C   0  0  0  0  0  0
    2.2350   -2.4090   -0.8800 O   0  0  0  0  0  0
    3.6020   -0.7670    0.0760 C   0  0  0  0  0  0
    3.7340    0.5660    0.4580 C   0  0  0  0  0  0
    2.5760    1.4750    0.2930 C   0  0  0  0  0  0
    2.7420    2.6880    0.2440 O   0  0  0  0  0  0
    4.6870   -1.6550    0.1540 C   0  0  0  0  0  0
    4.5400   -2.6850   -0.1600 H   0  0  0  0  0  0
    5.9170   -1.2140    0.6330 C   0  0  0  0  0  0
    7.0490   -1.9700    0.7640 O   0  0  0  0  0  0
    6.9650   -3.3400    0.3690 C   0  0  0  0  0  0
    8.3290   -3.9400    0.5410 C   0  0  0  0  0  0
    9.0960   -3.4310   -0.0430 H   0  0  0  0  0  0
    8.6960   -5.0000    1.2880 C   0  0  0  0  0  0
    7.7720   -5.8000    2.1680 C   0  0  0  0  0  0
    6.7900   -5.3420    2.2960 H   0  0  0  0  0  0
    8.2020   -5.9040    3.1700 H   0  0  0  0  0  0
    7.6210   -6.8010    1.7530 H   0  0  0  0  0  0
   10.1480   -5.4480    1.3080 C   0  0  0  0  0  0
   10.3680   -6.7640    0.5550 C   0  0  0  0  0  0
   11.8230   -7.1490    0.5400 C   0  0  0  0  0  0
   12.4140   -6.6310   -0.2140 H   0  0  0  0  0  0
   12.4380   -8.0540    1.3270 C   0  0  0  0  0  0
   11.7720   -8.8310    2.4280 C   0  0  0  0  0  0
   10.7480   -8.5080    2.6310 H   0  0  0  0  0  0
   12.3310   -8.7130    3.3630 H   0  0  0  0  0  0
   11.7470   -9.8960    2.1750 H   0  0  0  0  0  0
   13.9050   -8.3490    1.1560 C   0  0  0  0  0  0
   14.3540   -7.7710    0.3410 H   0  0  0  0  0  0
   14.0540   -9.4100    0.9310 H   0  0  0  0  0  0
   14.4500   -8.1080    2.0740 H   0  0  0  0  0  0
   10.0360   -6.6570   -0.4860 H   0  0  0  0  0  0
    9.7530   -7.5640    0.9780 H   0  0  0  0  0  0
   10.4740   -5.5500    2.3520 H   0  0  0  0  0  0
   10.7910   -4.6700    0.8730 H   0  0  0  0  0  0
    6.7000   -3.4080   -0.6940 H   0  0  0  0  0  0
    6.2070   -3.8550    0.9640 H   0  0  0  0  0  0
    6.0520    0.1160    1.0370 C   0  0  0  0  0  0
    7.0130    0.4470    1.4230 H   0  0  0  0  0  0
    4.9700    0.9990    0.9530 C   0  0  0  0  0  0
    5.1380    2.2820    1.3920 O   0  0  0  0  0  0
    6.0660    2.4390    1.6300 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 48  1  0  0  0
 33 49  1  0  0  0
 34 35  1  0  0  0
 34 46  1  0  0  0
 34 47  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
426

> <s_m_entry_name>
CamMedNP_druglike.427

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     3.676

> <r_qp_SASA>
   765.519

> <r_qp_FOSA>
   425.921

> <r_qp_FISA>
   162.553

> <r_qp_PISA>
   177.045

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1348.505

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0100190

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7711010

> <r_qp_QPpolrz>
    44.367

> <r_qp_QPlogPC16>
    13.308

> <r_qp_QPlogPoct>
    16.889

> <r_qp_QPlogPw>
     6.293

> <r_qp_QPlogPo/w>
     5.105

> <r_qp_QPlogS>
    -7.196

> <r_qp_CIQPlogS>
    -6.573

> <r_qp_QPlogHERG>
    -6.080

> <r_qp_QPPCaco>
   284.716

> <r_qp_QPlogBB>
    -1.741

> <r_qp_QPPMDCK>
   127.243

> <r_qp_QPlogKp>
    -3.124

> <r_qp_IP(eV)>
     9.295

> <r_qp_EA(eV)>
     1.251

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.056

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    87.809

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.420

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
1.9e-05

$$$$
SNG_UY_055
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.1230    0.7720   -0.1290 C   0  0  0  0  0  0
   -0.0210    1.5740   -0.2240 C   0  0  0  0  0  0
    0.0550    2.9430   -0.2840 O   0  0  0  0  0  0
    1.0180    3.1770   -0.2510 H   0  0  0  0  0  0
   -1.2910    1.0040   -0.2580 C   0  0  0  0  0  0
   -2.1640    1.6490   -0.3250 H   0  0  0  0  0  0
   -1.4340   -0.3880   -0.2080 C   0  0  0  0  0  0
   -2.7980   -1.0100   -0.2090 C   0  0  0  0  0  0
   -2.7750   -2.0010   -0.6760 H   0  0  0  0  0  0
   -3.5060   -0.4000   -0.7800 H   0  0  0  0  0  0
   -3.1650   -1.1110    0.8170 H   0  0  0  0  0  0
   -0.2880   -1.1890   -0.0990 C   0  0  0  0  0  0
   -0.3910   -2.2720   -0.0400 H   0  0  0  0  0  0
    0.9860   -0.6070   -0.0650 C   0  0  0  0  0  0
    2.1750   -1.4600    0.0410 C   0  0  0  0  0  0
    2.0580   -2.6790    0.1010 O   0  0  0  0  0  0
    3.5120   -0.8400    0.0760 C   0  0  0  0  0  0
    3.6620    0.5480    0.0110 C   0  0  0  0  0  0
    2.4590    1.3950   -0.0940 C   0  0  0  0  0  0
    2.4870    2.6230   -0.1560 O   0  0  0  0  0  0
    4.6310   -1.6840    0.1750 C   0  0  0  0  0  0
    4.4710   -2.7570    0.2240 H   0  0  0  0  0  0
    5.9150   -1.1450    0.2110 C   0  0  0  0  0  0
    7.0840   -1.8510    0.3050 O   0  0  0  0  0  0
    6.9820   -3.2780    0.3690 C   0  0  0  0  0  0
    8.3810   -3.8260    0.4040 C   0  0  0  0  0  0
    9.0310   -3.3510   -0.3280 H   0  0  0  0  0  0
    8.8830   -4.7860    1.2080 C   0  0  0  0  0  0
   10.3370   -5.2450    1.1770 C   0  0  0  0  0  0
   11.2880   -4.5450    0.1960 C   0  0  0  0  0  0
   12.6770   -5.1210    0.2750 C   0  0  0  0  0  0
   12.7940   -6.0730   -0.2430 H   0  0  0  0  0  0
   13.7540   -4.5870    0.8820 C   0  0  0  0  0  0
   15.0880   -5.2850    0.8320 C   0  0  0  0  0  0
   15.0510   -6.2140    0.2540 H   0  0  0  0  0  0
   15.4230   -5.5380    1.8440 H   0  0  0  0  0  0
   15.8380   -4.6360    0.3690 H   0  0  0  0  0  0
   13.7590   -3.2990    1.6590 C   0  0  0  0  0  0
   12.7620   -2.8760    1.8050 H   0  0  0  0  0  0
   14.3710   -2.5510    1.1440 H   0  0  0  0  0  0
   14.1820   -3.4630    2.6560 H   0  0  0  0  0  0
   11.2960   -3.4650    0.3740 H   0  0  0  0  0  0
   10.9320   -4.6820   -0.8330 H   0  0  0  0  0  0
   10.3430   -6.3210    0.9580 H   0  0  0  0  0  0
   10.7430   -5.1290    2.1910 H   0  0  0  0  0  0
    8.0650   -5.5320    2.2350 C   0  0  0  0  0  0
    6.9930   -5.3370    2.1700 H   0  0  0  0  0  0
    8.3960   -5.2650    3.2440 H   0  0  0  0  0  0
    8.1930   -6.6120    2.1050 H   0  0  0  0  0  0
    6.4900   -3.6570   -0.5350 H   0  0  0  0  0  0
    6.4110   -3.5560    1.2580 H   0  0  0  0  0  0
    6.0700    0.2420    0.1480 C   0  0  0  0  0  0
    7.0760    0.6530    0.1770 H   0  0  0  0  0  0
    4.9550    1.0820    0.0480 C   0  0  0  0  0  0
    5.1560    2.4310   -0.0110 O   0  0  0  0  0  0
    6.1040    2.6370    0.0220 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 46  1  0  0  0
 29 30  1  0  0  0
 29 44  1  0  0  0
 29 45  1  0  0  0
 30 31  1  0  0  0
 30 42  1  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
427

> <s_m_entry_name>
CamMedNP_druglike.428

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     5.309

> <r_qp_SASA>
   769.507

> <r_qp_FOSA>
   429.266

> <r_qp_FISA>
   161.242

> <r_qp_PISA>
   178.999

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1349.406

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0208860

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7674460

> <r_qp_QPpolrz>
    44.422

> <r_qp_QPlogPC16>
    13.341

> <r_qp_QPlogPoct>
    17.036

> <r_qp_QPlogPw>
     6.307

> <r_qp_QPlogPo/w>
     5.123

> <r_qp_QPlogS>
    -7.272

> <r_qp_CIQPlogS>
    -6.573

> <r_qp_QPlogHERG>
    -6.149

> <r_qp_QPPCaco>
   292.982

> <r_qp_QPlogBB>
    -1.744

> <r_qp_QPPMDCK>
   131.241

> <r_qp_QPlogKp>
    -3.093

> <r_qp_IP(eV)>
     9.240

> <r_qp_EA(eV)>
     1.517

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.059

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    88.132

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.432

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
1.8e-05

$$$$
AN_UY_008
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.3690    0.8940    0.2510 C   0  0  0  0  0  0
    0.3240    1.6710    0.7360 C   0  0  0  0  0  0
    0.5390    2.7860    1.5020 O   0  0  0  0  0  0
    1.5200    2.8800    1.6060 H   0  0  0  0  0  0
   -0.9840    1.3280    0.4440 C   0  0  0  0  0  0
   -1.7850    1.9550    0.8260 H   0  0  0  0  0  0
   -1.2490    0.1940   -0.3360 C   0  0  0  0  0  0
   -2.5610   -0.0800   -0.6060 O   0  0  0  0  0  0
   -3.1330    0.5820   -0.1850 H   0  0  0  0  0  0
   -0.2190   -0.6350   -0.8390 C   0  0  0  0  0  0
   -0.4740   -1.9040   -1.7040 C   0  0  0  0  0  0
    0.2610   -3.1400   -1.1630 C   0  0  0  0  0  0
    0.7580   -3.7720   -1.8980 H   0  0  0  0  0  0
    0.3160   -3.5210    0.1220 C   0  0  0  0  0  0
   -0.1750   -2.9550    0.9070 H   0  0  0  0  0  0
    0.8500   -4.4200    0.4110 H   0  0  0  0  0  0
    0.0160   -1.6000   -3.1450 C   0  0  0  0  0  0
    1.0930   -1.4120   -3.2020 H   0  0  0  0  0  0
   -0.4900   -0.7160   -3.5520 H   0  0  0  0  0  0
   -0.1910   -2.4370   -3.8230 H   0  0  0  0  0  0
   -1.9430   -2.3700   -1.8560 C   0  0  0  0  0  0
   -2.5470   -1.6430   -2.4100 H   0  0  0  0  0  0
   -2.4180   -2.5550   -0.8850 H   0  0  0  0  0  0
   -2.0070   -3.3090   -2.4220 H   0  0  0  0  0  0
    1.1160   -0.2390   -0.5290 C   0  0  0  0  0  0
    2.1480   -1.0110   -1.0250 O   0  0  0  0  0  0
    3.4440   -0.6840   -0.7260 C   0  0  0  0  0  0
    3.8080    0.4130    0.0420 C   0  0  0  0  0  0
    2.7500    1.2630    0.5620 C   0  0  0  0  0  0
    2.9670    2.2620    1.2450 O   0  0  0  0  0  0
    4.4340   -1.5190   -1.2390 C   0  0  0  0  0  0
    4.1610   -2.3820   -1.8420 H   0  0  0  0  0  0
    5.7830   -1.2530   -0.9790 C   0  0  0  0  0  0
    6.5240   -1.9280   -1.3960 H   0  0  0  0  0  0
    6.1460   -0.1470   -0.2050 C   0  0  0  0  0  0
    7.4210    0.2230    0.1220 O   0  0  0  0  0  0
    8.4750   -0.5950   -0.3700 C   0  0  0  0  0  0
    9.4200   -0.1670   -0.0220 H   0  0  0  0  0  0
    8.4950   -0.5980   -1.4650 H   0  0  0  0  0  0
    8.4050   -1.6120    0.0280 H   0  0  0  0  0  0
    5.1500    0.6880    0.3060 C   0  0  0  0  0  0
    5.4280    1.5500    0.9100 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 29  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 10  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 25  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 21  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
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  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
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 41  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 41  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
428

> <s_m_entry_name>
CamMedNP_druglike.429

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.348

> <r_qp_dipole>
     4.644

> <r_qp_SASA>
   556.190

> <r_qp_FOSA>
   263.370

> <r_qp_FISA>
   112.890

> <r_qp_PISA>
   179.929

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   999.784

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0215690

> <r_qp_ACxDN^.5/SA>
   0.0067420

> <r_qp_glob>
   0.8693860

> <r_qp_QPpolrz>
    32.365

> <r_qp_QPlogPC16>
     9.861

> <r_qp_QPlogPoct>
    14.174

> <r_qp_QPlogPw>
     7.105

> <r_qp_QPlogPo/w>
     3.420

> <r_qp_QPlogS>
    -4.278

> <r_qp_CIQPlogS>
    -5.179

> <r_qp_QPlogHERG>
    -4.504

> <r_qp_QPPCaco>
   842.095

> <r_qp_QPlogBB>
    -0.734

> <r_qp_QPPMDCK>
   410.841

> <r_qp_QPlogKp>
    -2.486

> <r_qp_IP(eV)>
     8.903

> <r_qp_EA(eV)>
     0.948

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.413

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.884

> <i_qp_#NandO>
5

> <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>
24

> <r_qp_Jm>
0.059654

$$$$
AN_UY_009
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.5240    0.9000    0.3460 C   0  0  0  0  0  0
    0.4850    1.6520    0.9340 C   0  0  0  0  0  0
    0.8220    2.5560    1.9120 O   0  0  0  0  0  0
    1.8040    2.5310    2.0390 H   0  0  0  0  0  0
   -0.8640    1.4840    0.5470 C   0  0  0  0  0  0
   -2.0490    2.2640    1.1870 C   0  0  0  0  0  0
   -2.8160    3.0260    0.0970 C   0  0  0  0  0  0
   -2.2010    3.6640   -0.5410 H   0  0  0  0  0  0
   -4.1360    3.0160   -0.1380 C   0  0  0  0  0  0
   -4.5540    3.6200   -0.9380 H   0  0  0  0  0  0
   -4.8360    2.4380    0.4570 H   0  0  0  0  0  0
   -1.6880    3.3750    2.2070 C   0  0  0  0  0  0
   -1.2040    2.9670    3.1020 H   0  0  0  0  0  0
   -2.5890    3.8940    2.5620 H   0  0  0  0  0  0
   -1.0380    4.1430    1.7710 H   0  0  0  0  0  0
   -2.9120    1.2480    1.9810 C   0  0  0  0  0  0
   -3.3650    0.4790    1.3480 H   0  0  0  0  0  0
   -3.7310    1.7450    2.5160 H   0  0  0  0  0  0
   -2.3060    0.7270    2.7320 H   0  0  0  0  0  0
   -1.0830    0.5100   -0.4650 C   0  0  0  0  0  0
   -2.3120    0.1940   -0.9840 O   0  0  0  0  0  0
   -2.9590    0.8730   -0.7450 H   0  0  0  0  0  0
   -0.0460   -0.2390   -1.0380 C   0  0  0  0  0  0
   -0.2770   -0.9740   -1.8060 H   0  0  0  0  0  0
    1.2640   -0.0430   -0.6340 C   0  0  0  0  0  0
    2.2240   -0.8100   -1.2440 O   0  0  0  0  0  0
    3.5310   -0.6350   -0.8610 C   0  0  0  0  0  0
    3.9360    0.2730    0.1100 C   0  0  0  0  0  0
    2.9180    1.0890    0.7600 C   0  0  0  0  0  0
    3.1770    1.9170    1.6300 O   0  0  0  0  0  0
    4.4840   -1.4270   -1.4990 C   0  0  0  0  0  0
    4.1790   -2.1420   -2.2600 H   0  0  0  0  0  0
    5.8360   -1.3060   -1.1620 C   0  0  0  0  0  0
    6.5470   -1.9410   -1.6810 H   0  0  0  0  0  0
    6.2410   -0.3920   -0.1850 C   0  0  0  0  0  0
    7.5260   -0.1790    0.2340 O   0  0  0  0  0  0
    8.5430   -0.9590   -0.3810 C   0  0  0  0  0  0
    9.5010   -0.6690    0.0620 H   0  0  0  0  0  0
    8.6000   -0.7580   -1.4560 H   0  0  0  0  0  0
    8.3950   -2.0260   -0.1840 H   0  0  0  0  0  0
    5.2830    0.4000    0.4520 C   0  0  0  0  0  0
    5.5940    1.1130    1.2130 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 29  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 20  2  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 16  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 11  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  1  0  0  0
 16 19  1  0  0  0
 20 21  1  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
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 41  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 41  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
429

> <s_m_entry_name>
CamMedNP_druglike.430

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.348

> <r_qp_dipole>
     3.657

> <r_qp_SASA>
   560.627

> <r_qp_FOSA>
   266.041

> <r_qp_FISA>
    88.037

> <r_qp_PISA>
   206.548

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   998.570

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0133950

> <r_qp_ACxDN^.5/SA>
   0.0066890

> <r_qp_glob>
   0.8618070

> <r_qp_QPpolrz>
    32.571

> <r_qp_QPlogPC16>
     9.834

> <r_qp_QPlogPoct>
    14.029

> <r_qp_QPlogPw>
     7.127

> <r_qp_QPlogPo/w>
     3.613

> <r_qp_QPlogS>
    -4.331

> <r_qp_CIQPlogS>
    -5.179

> <r_qp_QPlogHERG>
    -4.753

> <r_qp_QPPCaco>
  1448.909

> <r_qp_QPlogBB>
    -0.528

> <r_qp_QPPMDCK>
   738.612

> <r_qp_QPlogKp>
    -1.934

> <r_qp_IP(eV)>
     8.915

> <r_qp_EA(eV)>
     0.955

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.407

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.714

> <i_qp_#NandO>
5

> <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>
24

> <r_qp_Jm>
0.177296

$$$$
JTM_UY_009_1
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
    1.3700    0.7090   -0.0460 C   0  0  0  0  0  0
    0.1840    1.4450   -0.0190 C   0  0  0  0  0  0
    0.2360    2.5270    0.0570 H   0  0  0  0  0  0
   -1.0410    0.7790   -0.0920 C   0  0  0  0  0  0
   -2.2070    1.4930   -0.0690 O   0  0  0  0  0  0
   -2.0030    2.4410    0.0070 H   0  0  0  0  0  0
   -1.0870   -0.6160   -0.1890 C   0  0  0  0  0  0
    0.0960   -1.3600   -0.2110 C   0  0  0  0  0  0
    0.0640   -2.4450   -0.2840 H   0  0  0  0  0  0
    1.3200   -0.6950   -0.1380 C   0  0  0  0  0  0
   -2.3790   -1.3100   -0.2690 C   0  0  0  0  0  0
   -3.2910   -0.6910   -0.2450 H   0  0  0  0  0  0
   -2.4540   -2.5320   -0.3610 O   0  0  0  0  0  0
    2.5920   -1.3500   -0.1510 C   0  0  0  0  0  0
    3.7930   -0.7020   -0.1160 C   0  0  0  0  0  0
    3.8330    0.7750   -0.0660 C   0  0  0  0  0  0
    4.3170    1.1660   -0.9680 H   0  0  0  0  0  0
    4.4220    1.1040    0.7970 H   0  0  0  0  0  0
    2.5380    1.4410    0.0360 O   0  0  0  0  0  0
    2.7270   -2.6890   -0.1960 O   0  0  0  0  0  0
    4.0790   -2.9260   -0.1910 C   0  0  0  0  0  0
    4.7810   -1.7170   -0.1480 C   0  0  0  0  0  0
    4.6720   -4.1970   -0.2250 C   0  0  0  0  0  0
    3.8670   -5.4680   -0.2760 C   0  0  0  0  0  0
    3.5390   -5.8880   -1.6840 C   0  0  0  0  0  0
    2.8890   -5.1870   -2.2080 H   0  0  0  0  0  0
    3.9260   -7.0020   -2.3360 C   0  0  0  0  0  0
    4.8170   -8.0740   -1.7730 C   0  0  0  0  0  0
    5.1700   -7.8670   -0.7620 H   0  0  0  0  0  0
    5.7030   -8.1950   -2.4060 H   0  0  0  0  0  0
    4.2820   -9.0300   -1.7450 H   0  0  0  0  0  0
    3.4740   -7.2570   -3.7510 C   0  0  0  0  0  0
    2.9120   -8.1950   -3.8060 H   0  0  0  0  0  0
    4.3400   -7.3300   -4.4180 H   0  0  0  0  0  0
    2.8280   -6.4600   -4.1330 H   0  0  0  0  0  0
    2.9180   -5.3100    0.2540 H   0  0  0  0  0  0
    4.3720   -6.2510    0.2970 H   0  0  0  0  0  0
    6.0780   -4.1850   -0.2300 C   0  0  0  0  0  0
    6.7340   -5.3890   -0.2680 O   0  0  0  0  0  0
    7.6910   -5.2290   -0.3060 H   0  0  0  0  0  0
    6.8230   -3.0010   -0.1910 C   0  0  0  0  0  0
    7.9090   -3.0250   -0.1920 H   0  0  0  0  0  0
    6.1840   -1.7550   -0.1470 C   0  0  0  0  0  0
    6.7700   -0.8410   -0.1150 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  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 22  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
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 38  2  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
430

> <s_m_entry_name>
CamMedNP_druglike.431

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   350.370

> <r_qp_dipole>
     6.313

> <r_qp_SASA>
   616.741

> <r_qp_FOSA>
   260.521

> <r_qp_FISA>
   150.870

> <r_qp_PISA>
   205.350

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1089.435

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0365820

> <r_qp_ACxDN^.5/SA>
   0.0060800

> <r_qp_glob>
   0.8302270

> <r_qp_QPpolrz>
    36.196

> <r_qp_QPlogPC16>
    11.060

> <r_qp_QPlogPoct>
    15.844

> <r_qp_QPlogPw>
     7.682

> <r_qp_QPlogPo/w>
     3.742

> <r_qp_QPlogS>
    -5.333

> <r_qp_CIQPlogS>
    -5.785

> <r_qp_QPlogHERG>
    -5.258

> <r_qp_QPPCaco>
   367.453

> <r_qp_QPlogBB>
    -1.197

> <r_qp_QPPMDCK>
   167.643

> <r_qp_QPlogKp>
    -3.097

> <r_qp_IP(eV)>
     8.344

> <r_qp_EA(eV)>
     0.844

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.644

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.771

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.386

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.001303

$$$$
AN_UY_002
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
    1.4720    0.9400    0.5790 C   0  0  0  0  0  0
    0.3610    1.7340    0.9410 C   0  0  0  0  0  0
   -0.9220    1.1570    0.8870 C   0  0  0  0  0  0
   -1.1020   -0.1630    0.4720 C   0  0  0  0  0  0
   -2.0990   -0.5940    0.4320 H   0  0  0  0  0  0
   -0.0030   -0.9180    0.1010 C   0  0  0  0  0  0
   -0.2170   -2.2050   -0.3100 O   0  0  0  0  0  0
    0.6530   -2.5830   -0.5320 H   0  0  0  0  0  0
    1.2800   -0.3760    0.1410 C   0  0  0  0  0  0
    2.2930   -1.2130   -0.2610 O   0  0  0  0  0  0
    3.5250   -0.6600   -0.4960 C   0  0  0  0  0  0
    3.8810    0.6260   -0.0960 C   0  0  0  0  0  0
    2.8750    1.3970    0.6510 C   0  0  0  0  0  0
    3.1980    2.3450    1.3540 O   0  0  0  0  0  0
    4.4440   -1.4730   -1.1640 C   0  0  0  0  0  0
    4.1680   -2.4800   -1.4660 H   0  0  0  0  0  0
    5.7210   -0.9930   -1.4490 C   0  0  0  0  0  0
    6.4350   -1.6240   -1.9720 H   0  0  0  0  0  0
    6.0780    0.3000   -1.0690 C   0  0  0  0  0  0
    7.0740    0.6620   -1.3120 H   0  0  0  0  0  0
    5.1600    1.1090   -0.3940 C   0  0  0  0  0  0
    5.5240    2.3830   -0.0600 O   0  0  0  0  0  0
    6.4610    2.5250   -0.2690 H   0  0  0  0  0  0
    0.4460    3.1390    1.3330 C   0  0  0  0  0  0
    1.3930    3.6650    1.3190 H   0  0  0  0  0  0
   -0.6600    3.7830    1.7120 C   0  0  0  0  0  0
   -0.5830    4.8240    2.0160 H   0  0  0  0  0  0
   -2.0230    3.1420    1.7420 C   0  0  2  0  0  0
   -3.0400    3.9960    0.9450 C   0  0  0  0  0  0
   -2.7350    4.0760   -0.5590 C   0  0  0  0  0  0
   -3.7390    4.9410   -1.2680 C   0  0  0  0  0  0
   -4.7760    4.6110   -1.2530 H   0  0  0  0  0  0
   -3.4280    6.0720   -1.9140 C   0  0  0  0  0  0
   -4.1950    6.6560   -2.4120 H   0  0  0  0  0  0
   -2.4060    6.4360   -1.9600 H   0  0  0  0  0  0
   -2.7710    3.0750   -1.0060 H   0  0  0  0  0  0
   -1.7230    4.4620   -0.7240 H   0  0  0  0  0  0
   -3.0880    5.0100    1.3650 H   0  0  0  0  0  0
   -4.0410    3.5580    1.0630 H   0  0  0  0  0  0
   -2.4880    3.0400    3.2020 C   0  0  0  0  0  0
   -3.4770    2.5710    3.2660 H   0  0  0  0  0  0
   -2.5410    4.0220    3.6860 H   0  0  0  0  0  0
   -1.8100    2.4060    3.7860 H   0  0  0  0  0  0
   -2.0830    1.8100    1.2010 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 21  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
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 40  1  0  0  0
 28 44  1  0  0  0
 29 30  1  0  0  0
 29 38  1  0  0  0
 29 39  1  0  0  0
 30 31  1  0  0  0
 30 36  1  0  0  0
 30 37  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
431

> <s_m_entry_name>
CamMedNP_druglike.432

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   350.370

> <r_qp_dipole>
     4.143

> <r_qp_SASA>
   615.167

> <r_qp_FOSA>
   198.779

> <r_qp_FISA>
   124.292

> <r_qp_PISA>
   292.097

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1081.716

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0158690

> <r_qp_ACxDN^.5/SA>
   0.0060960

> <r_qp_glob>
   0.8284140

> <r_qp_QPpolrz>
    36.715

> <r_qp_QPlogPC16>
    11.408

> <r_qp_QPlogPoct>
    15.742

> <r_qp_QPlogPw>
     8.087

> <r_qp_QPlogPo/w>
     3.978

> <r_qp_QPlogS>
    -5.305

> <r_qp_CIQPlogS>
    -5.845

> <r_qp_QPlogHERG>
    -5.701

> <r_qp_QPPCaco>
   656.510

> <r_qp_QPlogBB>
    -0.945

> <r_qp_QPPMDCK>
   313.913

> <r_qp_QPlogKp>
    -2.301

> <r_qp_IP(eV)>
     8.593

> <r_qp_EA(eV)>
     0.851

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.622

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.990

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.008679

$$$$
PTA_UDS_163_1
                    3D
 Structure written by MMmdl.
 78 83  0  0  1  0            999 V2000
    0.4310    0.9620    0.1910 C   0  0  1  0  0  0
    0.5500    0.9480   -1.3130 C   0  0  0  0  0  0
    1.1790    1.6910   -1.7950 H   0  0  0  0  0  0
    0.5900   -0.0060   -1.8280 H   0  0  0  0  0  0
   -0.7630    1.4040   -0.6990 C   0  0  1  0  0  0
   -1.9420    0.4270   -0.9050 C   0  0  1  0  0  0
   -1.6670   -0.1560   -1.7980 H   0  0  0  0  0  0
   -2.0700   -0.5970    0.2260 C   0  0  0  0  0  0
   -2.8330   -1.3410   -0.0300 H   0  0  0  0  0  0
   -2.3860   -0.1270    1.1630 H   0  0  0  0  0  0
   -0.7380   -1.3090    0.4520 C   0  0  0  0  0  0
   -0.4000   -1.7640   -0.4850 H   0  0  0  0  0  0
   -0.9100   -2.1270    1.1600 H   0  0  0  0  0  0
    0.3060   -0.3320    1.0120 C   0  0  1  0  0  0
   -0.0960   -0.0050    1.9860 H   0  0  0  0  0  0
    1.7010   -0.9710    1.3110 C   0  0  0  0  0  0
    2.3930   -1.5600    0.0720 C   0  0  0  0  0  0
    1.8090   -2.3720   -0.3730 H   0  0  0  0  0  0
    3.3750   -1.9720    0.3350 H   0  0  0  0  0  0
    2.5740   -0.8090   -0.7020 H   0  0  0  0  0  0
    1.5580   -2.0980    2.3580 C   0  0  0  0  0  0
    1.0620   -1.7340    3.2650 H   0  0  0  0  0  0
    2.5360   -2.4920    2.6590 H   0  0  0  0  0  0
    0.9840   -2.9450    1.9700 H   0  0  0  0  0  0
    2.6280    0.1160    1.8920 C   0  0  0  0  0  0
    3.3880   -0.1010    2.8380 O   0  0  0  0  0  0
    2.6740    1.4510    1.1800 C   0  0  0  0  0  0
    3.2210    1.3190    0.2400 H   0  0  0  0  0  0
    3.2350    2.1620    1.7960 H   0  0  0  0  0  0
    1.2740    1.9890    0.9300 C   0  0  0  0  0  0
    1.3700    2.9280    0.3760 H   0  0  0  0  0  0
    0.7860    2.2310    1.8820 H   0  0  0  0  0  0
   -1.0850    2.8940   -0.7730 C   0  0  0  0  0  0
   -0.1800    3.4810   -0.9700 H   0  0  0  0  0  0
   -1.4170    3.2170    0.2190 H   0  0  0  0  0  0
   -2.1200    3.3180   -1.8260 C   0  0  0  0  0  0
   -1.5790    3.7550   -2.6740 H   0  0  0  0  0  0
   -2.7120    4.1300   -1.4160 H   0  0  0  0  0  0
   -2.9800    2.1820   -2.3400 C   0  0  1  0  0  0
   -2.3520    1.7230   -3.1230 H   0  0  0  0  0  0
   -3.2810    1.1120   -1.2670 C   0  0  2  0  0  0
   -3.9820    1.8250   -0.0370 C   0  0  0  0  0  0
   -3.4450    2.1130    1.0250 O   0  0  0  0  0  0
   -5.2580    2.1890   -0.3220 O   0  0  0  0  0  0
   -4.3740    2.3520   -2.9600 C   0  0  1  0  0  0
   -4.8700    3.6210   -3.6180 C   0  0  2  0  0  0
   -3.8930    4.2160   -4.6240 C   0  0  0  0  0  0
   -4.3750    5.0210   -5.1890 H   0  0  0  0  0  0
   -3.5620    3.4570   -5.3410 H   0  0  0  0  0  0
   -3.0120    4.6450   -4.1420 H   0  0  0  0  0  0
   -5.2720    4.6640   -2.4960 C   0  0  0  0  0  0
   -6.3130    4.2120   -1.4090 C   0  0  0  0  0  0
   -5.9200    3.4770   -0.0560 C   0  0  2  0  0  0
   -6.8880    3.1130    0.3200 H   0  0  0  0  0  0
   -5.3940    4.3700    1.1170 C   0  0  0  0  0  0
   -5.1190    3.5390    2.2560 O   0  0  0  0  0  0
   -4.3620    2.9560    2.0070 H   0  0  0  0  0  0
   -4.1450    5.1970    0.8250 C   0  0  0  0  0  0
   -4.3040    5.9170    0.0200 H   0  0  0  0  0  0
   -3.2890    4.5700    0.5840 H   0  0  0  0  0  0
   -3.8430    5.7620    1.7160 H   0  0  0  0  0  0
   -6.4940    5.3400    1.5870 C   0  0  0  0  0  0
   -6.1900    5.8570    2.5050 H   0  0  0  0  0  0
   -7.4150    4.8000    1.8360 H   0  0  0  0  0  0
   -6.7290    6.1000    0.8360 H   0  0  0  0  0  0
   -7.0340    3.5610   -1.9240 H   0  0  0  0  0  0
   -6.8850    5.1060   -1.1370 H   0  0  0  0  0  0
   -5.7330    5.5080   -3.0290 H   0  0  0  0  0  0
   -4.3880    5.0830   -2.0180 H   0  0  0  0  0  0
   -5.7910    3.3820   -4.1670 H   0  0  0  0  0  0
   -5.1300    2.3660   -2.2130 H   0  0  0  0  0  0
   -4.6470    0.9130   -3.3870 C   0  0  2  0  0  0
   -4.0200    0.6150   -4.2340 H   0  0  0  0  0  0
   -5.9990    0.6740   -3.7260 O   0  0  0  0  0  0
   -6.5560    0.9070   -2.9640 H   0  0  0  0  0  0
   -4.2380    0.1460   -2.0760 C   0  0  0  0  0  0
   -3.7420   -0.7890   -2.3610 H   0  0  0  0  0  0
   -5.1170   -0.1320   -1.4840 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 14  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 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  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 25  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  2  0  0  0
 25 27  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
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 45  1  0  0  0
 41 42  1  0  0  0
 41 76  1  0  0  0
 42 43  2  0  0  0
 42 44  1  0  0  0
 44 53  1  0  0  0
 45 46  1  0  0  0
 45 71  1  0  0  0
 45 72  1  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 46 70  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 68  1  0  0  0
 51 69  1  0  0  0
 52 53  1  0  0  0
 52 66  1  0  0  0
 52 67  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 55 56  1  0  0  0
 55 58  1  0  0  0
 55 62  1  0  0  0
 56 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 62 63  1  0  0  0
 62 64  1  0  0  0
 62 65  1  0  0  0
 72 73  1  0  0  0
 72 74  1  0  0  0
 72 76  1  0  0  0
 74 75  1  0  0  0
 76 77  1  0  0  0
 76 78  1  0  0  0
M  END
> <s_m_entry_id>
432

> <s_m_entry_name>
CamMedNP_druglike.433

> <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>
   472.664

> <r_qp_dipole>
     6.546

> <r_qp_SASA>
   712.271

> <r_qp_FOSA>
   578.288

> <r_qp_FISA>
   133.983

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1426.502

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.450

> <r_qp_dip^2/V>
   0.0300370

> <r_qp_ACxDN^.5/SA>
   0.0147920

> <r_qp_glob>
   0.8604020

> <r_qp_QPpolrz>
    49.008

> <r_qp_QPlogPC16>
    12.753

> <r_qp_QPlogPoct>
    23.595

> <r_qp_QPlogPw>
    11.950

> <r_qp_QPlogPo/w>
     4.103

> <r_qp_QPlogS>
    -6.001

> <r_qp_CIQPlogS>
    -5.329

> <r_qp_QPlogHERG>
    -3.791

> <r_qp_QPPCaco>
   531.300

> <r_qp_QPlogBB>
    -0.824

> <r_qp_QPPMDCK>
   249.732

> <r_qp_QPlogKp>
    -3.701

> <r_qp_IP(eV)>
    10.382

> <r_qp_EA(eV)>
    -0.070

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.911

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.594

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
21

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
9.4e-05

$$$$
AN_UY_063_1
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    1.0890    0.5630   -0.2700 C   0  0  0  0  0  0
   -0.0340    1.3610   -0.4900 C   0  0  0  0  0  0
    0.0700    2.4420   -0.4700 H   0  0  0  0  0  0
   -1.2660    0.7590   -0.7280 C   0  0  0  0  0  0
   -2.3720    1.5400   -0.9400 O   0  0  0  0  0  0
   -2.1230    2.4770   -0.8860 H   0  0  0  0  0  0
   -1.3910   -0.6380   -0.7520 C   0  0  0  0  0  0
   -0.2550   -1.4350   -0.5330 C   0  0  0  0  0  0
    0.9890   -0.8310   -0.2890 C   0  0  0  0  0  0
    2.2220   -1.6020   -0.0530 C   0  0  0  0  0  0
    2.2820   -2.8240   -0.0650 O   0  0  0  0  0  0
    4.6120    1.3130    0.4610 C   0  0  0  0  0  0
    3.4490   -0.8350    0.2080 C   0  0  0  0  0  0
    3.4070    0.5000    0.2120 C   0  0  0  0  0  0
    2.2640    1.2360   -0.0380 O   0  0  0  0  0  0
   -2.6830   -1.2740   -0.9850 C   0  0  0  0  0  0
   -3.5730   -0.6620   -1.0810 H   0  0  0  0  0  0
   -1.5040   -3.4730   -0.9850 C   0  0  0  0  0  0
   -2.7280   -2.6030   -1.1000 C   0  0  0  0  0  0
   -3.6820   -3.0850   -1.3020 H   0  0  0  0  0  0
   -0.3230   -2.8010   -0.5120 O   0  0  0  0  0  0
   -1.1650   -4.0760   -2.3530 C   0  0  0  0  0  0
   -0.9230   -3.2900   -3.0790 H   0  0  0  0  0  0
   -1.9930   -4.6700   -2.7560 H   0  0  0  0  0  0
   -0.2790   -4.7180   -2.2880 H   0  0  0  0  0  0
   -1.7760   -4.5980    0.0210 C   0  0  0  0  0  0
   -0.8980   -5.2460    0.1290 H   0  0  0  0  0  0
   -2.6280   -5.2190   -0.2770 H   0  0  0  0  0  0
   -1.9800   -4.1890    1.0180 H   0  0  0  0  0  0
    4.3500   -1.4100    0.3780 H   0  0  0  0  0  0
    5.5120    0.9940    1.4910 C   0  0  0  0  0  0
    5.3360    0.1350    2.1350 H   0  0  0  0  0  0
    6.6460    1.7800    1.7220 C   0  0  0  0  0  0
    7.3240    1.5080    2.5250 H   0  0  0  0  0  0
    6.8810    2.8950    0.9240 C   0  0  0  0  0  0
    7.9750    3.6890    1.1140 O   0  0  0  0  0  0
    8.5030    3.3190    1.8410 H   0  0  0  0  0  0
    5.9990    3.2370   -0.0940 C   0  0  0  0  0  0
    6.1890    4.1120   -0.7080 H   0  0  0  0  0  0
    4.8660    2.4500   -0.3230 C   0  0  0  0  0  0
    4.1870    2.7310   -1.1250 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  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 16  1  0  0  0
  8  9  2  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 12 14  1  0  0  0
 12 31  2  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 19  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 22  1  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
433

> <s_m_entry_name>
CamMedNP_druglike.434

> <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>
   336.343

> <r_qp_dipole>
     3.723

> <r_qp_SASA>
   594.153

> <r_qp_FOSA>
   143.939

> <r_qp_FISA>
   142.906

> <r_qp_PISA>
   307.308

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1036.742

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0133720

> <r_qp_ACxDN^.5/SA>
   0.0113060

> <r_qp_glob>
   0.8337710

> <r_qp_QPpolrz>
    36.987

> <r_qp_QPlogPC16>
    11.447

> <r_qp_QPlogPoct>
    18.021

> <r_qp_QPlogPw>
    11.378

> <r_qp_QPlogPo/w>
     2.680

> <r_qp_QPlogS>
    -3.997

> <r_qp_CIQPlogS>
    -5.224

> <r_qp_QPlogHERG>
    -5.687

> <r_qp_QPPCaco>
   437.239

> <r_qp_QPlogBB>
    -0.928

> <r_qp_QPPMDCK>
   202.306

> <r_qp_QPlogKp>
    -2.879

> <r_qp_IP(eV)>
     8.784

> <r_qp_EA(eV)>
     0.590

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.393

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.902

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.071

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.004544

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 39 44  0  0  1  0            999 V2000
    0.7080    0.7190    0.1550 C   0  0  0  0  0  0
   -0.4270    0.9460    0.9220 C   0  0  0  0  0  0
   -0.9690    2.1920    1.0490 O   0  0  0  0  0  0
   -0.5520    3.1190    0.0240 C   0  0  0  0  0  0
   -1.0360   -0.0970    1.6160 C   0  0  0  0  0  0
   -1.9160    0.0930    2.2230 H   0  0  0  0  0  0
   -0.5150   -1.3870    1.5230 C   0  0  0  0  0  0
   -0.9920   -2.2040    2.0580 H   0  0  0  0  0  0
    0.6220   -1.6300    0.7470 C   0  0  0  0  0  0
    1.0170   -2.6420    0.6920 H   0  0  0  0  0  0
    1.2530   -0.5800    0.0600 C   0  0  0  0  0  0
    2.4150   -0.7700   -0.7070 C   0  0  0  0  0  0
    2.8580   -1.7590   -0.8000 H   0  0  0  0  0  0
    3.0270    0.3120   -1.3470 C   0  0  0  0  0  0
    3.9310    0.1550   -1.9300 H   0  0  0  0  0  0
    2.4840    1.5910   -1.2340 C   0  0  0  0  0  0
    2.9640    2.4310   -1.7270 H   0  0  0  0  0  0
    1.3200    1.7840   -0.4930 C   0  0  0  0  0  0
    0.8270    3.0550   -0.4060 O   0  0  0  0  0  0
   -0.7730    4.5100    0.6460 C   0  0  0  0  0  0
   -2.0510    5.1300    0.6140 C   0  0  0  0  0  0
   -3.2280    4.4160   -0.0130 C   0  0  2  0  0  0
   -4.0200    5.1140   -0.3020 H   0  0  0  0  0  0
   -3.7740    3.5120    0.9490 O   0  0  0  0  0  0
   -3.5750    2.6130    0.6270 H   0  0  0  0  0  0
   -2.7780    3.6740   -1.2340 C   0  0  1  0  0  0
   -3.1640    4.0640   -2.1650 H   0  0  0  0  0  0
   -1.4310    2.9980   -1.2160 C   0  0  2  0  0  0
   -0.8870    2.9140   -2.1460 H   0  0  0  0  0  0
   -2.6550    2.2540   -1.0770 O   0  0  0  0  0  0
    0.2820    5.1650    1.3120 C   0  0  0  0  0  0
    1.2630    4.7010    1.3820 H   0  0  0  0  0  0
    0.0930    6.4160    1.8990 C   0  0  0  0  0  0
    0.9220    6.9070    2.4030 H   0  0  0  0  0  0
   -1.1540    7.0330    1.8460 C   0  0  0  0  0  0
   -1.2790    8.0070    2.3080 H   0  0  0  0  0  0
   -2.2150    6.3880    1.2130 C   0  0  0  0  0  0
   -3.4430    6.9900    1.1660 O   0  0  0  0  0  0
   -3.4180    7.8020    1.6980 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  3  4  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  4 28  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 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 20 31  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 30  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
434

> <s_m_entry_name>
CamMedNP_druglike.435

> <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>
3

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.328

> <r_qp_dipole>
     3.735

> <r_qp_SASA>
   514.815

> <r_qp_FOSA>
    68.657

> <r_qp_FISA>
    78.114

> <r_qp_PISA>
   368.043

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   936.609

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.950

> <r_qp_dip^2/V>
   0.0148930

> <r_qp_ACxDN^.5/SA>
   0.0163450

> <r_qp_glob>
   0.8992620

> <r_qp_QPpolrz>
    33.560

> <r_qp_QPlogPC16>
    10.718

> <r_qp_QPlogPoct>
    17.444

> <r_qp_QPlogPw>
    12.342

> <r_qp_QPlogPo/w>
     2.523

> <r_qp_QPlogS>
    -3.363

> <r_qp_CIQPlogS>
    -4.558

> <r_qp_QPlogHERG>
    -4.917

> <r_qp_QPPCaco>
  1799.452

> <r_qp_QPlogBB>
    -0.201

> <r_qp_QPPMDCK>
   933.526

> <r_qp_QPlogKp>
    -1.471

> <r_qp_IP(eV)>
     8.387

> <r_qp_EA(eV)>
     0.726

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.000

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.999

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
3

> <i_qp_#in56>
20

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
4.909073

$$$$
JTM_UY_011_1
                    3D
 Structure written by MMmdl.
 43 47  0  0  1  0            999 V2000
    1.2380    0.8950   -1.1880 C   0  0  0  0  0  0
    0.0950    1.5780   -0.7680 C   0  0  0  0  0  0
    0.1770    2.3130    0.0260 H   0  0  0  0  0  0
   -1.1270    1.2930   -1.3690 C   0  0  0  0  0  0
   -2.2730    1.9290   -0.9880 O   0  0  0  0  0  0
   -2.0600    2.5600   -0.2800 H   0  0  0  0  0  0
   -2.1780    0.1300   -2.8420 H   0  0  0  0  0  0
    2.5180   -0.4880   -3.8140 H   0  0  0  0  0  0
   -1.2180    0.3460   -2.3830 C   0  0  0  0  0  0
   -0.0690   -0.3190   -2.8150 C   0  0  0  0  0  0
   -0.1450   -1.0490   -3.6180 H   0  0  0  0  0  0
    2.4230   -0.7070   -2.7400 C   0  0  2  0  0  0
    3.6930   -0.2480   -2.0090 C   0  0  1  0  0  0
    1.1740   -0.0440   -2.2260 C   0  0  0  0  0  0
    3.3680    0.1630   -0.5800 C   0  0  0  0  0  0
    4.2730    0.5280   -0.0810 H   0  0  0  0  0  0
    2.9960   -0.6730    0.0300 H   0  0  0  0  0  0
    2.4090    1.2240   -0.5540 O   0  0  0  0  0  0
    2.3210   -2.1500   -2.6090 O   0  0  0  0  0  0
    3.6210   -2.5590   -2.4080 C   0  0  0  0  0  0
    4.4720   -1.5090   -2.0780 C   0  0  0  0  0  0
    4.0660   -3.8700   -2.4860 C   0  0  0  0  0  0
    3.1830   -4.9740   -2.8190 C   0  0  0  0  0  0
    2.1400   -4.7630   -3.0220 H   0  0  0  0  0  0
    3.7000   -6.2060   -2.8540 C   0  0  0  0  0  0
    2.9180   -7.3080   -3.1560 O   0  0  0  0  0  0
    2.0050   -7.0070   -3.3080 H   0  0  0  0  0  0
    5.1660   -6.4950   -2.5640 C   0  0  0  0  0  0
    5.2860   -7.3970   -1.3270 C   0  0  0  0  0  0
    4.8630   -6.9040   -0.4440 H   0  0  0  0  0  0
    6.3380   -7.6000   -1.0930 H   0  0  0  0  0  0
    4.7750   -8.3570   -1.4630 H   0  0  0  0  0  0
    5.8130   -7.1880   -3.7730 C   0  0  0  0  0  0
    5.3300   -8.1420   -4.0120 H   0  0  0  0  0  0
    6.8760   -7.3810   -3.5890 H   0  0  0  0  0  0
    5.7650   -6.5460   -4.6610 H   0  0  0  0  0  0
    5.4200   -4.1040   -2.2390 C   0  0  0  0  0  0
    5.9970   -5.3410   -2.2920 O   0  0  0  0  0  0
    6.2860   -3.0430   -1.9160 C   0  0  0  0  0  0
    7.3370   -3.2500   -1.7270 H   0  0  0  0  0  0
    5.8130   -1.7320   -1.8280 C   0  0  0  0  0  0
    6.4830   -0.9200   -1.5660 H   0  0  0  0  0  0
    4.1600    0.5800   -2.5560 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  9  2  0  0  0
  5  6  1  0  0  0
  7  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 14  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 19  1  0  0  0
 13 15  1  0  0  0
 13 21  1  0  0  0
 13 43  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  2  0  0  0
 20 22  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 37  2  0  0  0
 23 24  1  0  0  0
 23 25  2  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 33  1  0  0  0
 28 38  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
435

> <s_m_entry_name>
CamMedNP_druglike.436

> <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>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.359

> <r_qp_dipole>
     0.744

> <r_qp_SASA>
   575.921

> <r_qp_FOSA>
   228.645

> <r_qp_FISA>
    95.672

> <r_qp_PISA>
   251.604

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1016.337

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0005440

> <r_qp_ACxDN^.5/SA>
   0.0092080

> <r_qp_glob>
   0.8488430

> <r_qp_QPpolrz>
    35.638

> <r_qp_QPlogPC16>
    10.561

> <r_qp_QPlogPoct>
    16.555

> <r_qp_QPlogPw>
     9.649

> <r_qp_QPlogPo/w>
     3.541

> <r_qp_QPlogS>
    -4.959

> <r_qp_CIQPlogS>
    -5.491

> <r_qp_QPlogHERG>
    -5.178

> <r_qp_QPPCaco>
  1226.421

> <r_qp_QPlogBB>
    -0.442

> <r_qp_QPPMDCK>
   616.821

> <r_qp_QPlogKp>
    -2.204

> <r_qp_IP(eV)>
     8.682

> <r_qp_EA(eV)>
     0.232

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.510

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.042

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.023222

$$$$
JTM_UY_012_1
                    3D
 Structure written by MMmdl.
 43 47  0  0  1  0            999 V2000
    1.8860    1.7800   -2.3870 C   0  0  0  0  0  0
    1.0680    2.9000   -2.5380 C   0  0  0  0  0  0
    1.4210    3.8670   -2.1940 H   0  0  0  0  0  0
   -0.1790    2.7560   -3.1390 C   0  0  0  0  0  0
   -1.0110    3.8230   -3.3160 O   0  0  0  0  0  0
   -0.5800    4.6190   -2.9610 H   0  0  0  0  0  0
   -1.5910    1.4130   -4.0500 H   0  0  0  0  0  0
    1.7150   -1.4180   -1.9440 H   0  0  0  0  0  0
   -0.6170    1.5120   -3.5800 C   0  0  0  0  0  0
    0.1960    0.3900   -3.4070 C   0  0  0  0  0  0
   -0.1600   -0.5820   -3.7400 H   0  0  0  0  0  0
    2.2990   -0.7070   -2.5480 C   0  0  1  0  0  0
    3.6180   -0.3880   -1.8290 C   0  0  2  0  0  0
    1.4540    0.5120   -2.7990 C   0  0  0  0  0  0
    4.0820    1.0220   -2.1660 C   0  0  0  0  0  0
    4.3200    1.1490   -3.2320 H   0  0  0  0  0  0
    5.0010    1.2540   -1.6160 H   0  0  0  0  0  0
    3.1010    1.9920   -1.7870 O   0  0  0  0  0  0
    2.6140   -1.3720   -3.8000 O   0  0  0  0  0  0
    3.8480   -1.9400   -3.5730 C   0  0  0  0  0  0
    4.4760   -1.4330   -2.4400 C   0  0  0  0  0  0
    4.4480   -2.8940   -4.3820 C   0  0  0  0  0  0
    3.8060   -3.4200   -5.5740 C   0  0  0  0  0  0
    2.8180   -3.0600   -5.8350 H   0  0  0  0  0  0
    4.4690   -4.3260   -6.3000 C   0  0  0  0  0  0
    3.9240   -4.8670   -7.4520 O   0  0  0  0  0  0
    3.0490   -4.4670   -7.5960 H   0  0  0  0  0  0
    5.8580   -4.8260   -5.9270 C   0  0  0  0  0  0
    5.8330   -6.3500   -5.7400 C   0  0  0  0  0  0
    5.1470   -6.6320   -4.9330 H   0  0  0  0  0  0
    6.8220   -6.7240   -5.4470 H   0  0  0  0  0  0
    5.5270   -6.8760   -6.6510 H   0  0  0  0  0  0
    6.8590   -4.4580   -7.0320 C   0  0  0  0  0  0
    6.5910   -4.8990   -7.9980 H   0  0  0  0  0  0
    7.8690   -4.7940   -6.7710 H   0  0  0  0  0  0
    6.9190   -3.3700   -7.1560 H   0  0  0  0  0  0
    5.7120   -3.3510   -4.0050 C   0  0  0  0  0  0
    6.4140   -4.2960   -4.7000 O   0  0  0  0  0  0
    6.3450   -2.8500   -2.8530 C   0  0  0  0  0  0
    7.3300   -3.2210   -2.5810 H   0  0  0  0  0  0
    5.7290   -1.8770   -2.0620 C   0  0  0  0  0  0
    6.2280   -1.4840   -1.1820 H   0  0  0  0  0  0
    3.4930   -0.5090   -0.7470 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  9  2  0  0  0
  5  6  1  0  0  0
  7  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 14  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 19  1  0  0  0
 13 15  1  0  0  0
 13 21  1  0  0  0
 13 43  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  2  0  0  0
 20 22  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 37  2  0  0  0
 23 24  1  0  0  0
 23 25  2  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 33  1  0  0  0
 28 38  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
436

> <s_m_entry_name>
CamMedNP_druglike.437

> <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>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.359

> <r_qp_dipole>
     0.751

> <r_qp_SASA>
   575.902

> <r_qp_FOSA>
   228.621

> <r_qp_FISA>
    95.672

> <r_qp_PISA>
   251.609

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1016.324

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0005550

> <r_qp_ACxDN^.5/SA>
   0.0092090

> <r_qp_glob>
   0.8488630

> <r_qp_QPpolrz>
    35.638

> <r_qp_QPlogPC16>
    10.561

> <r_qp_QPlogPoct>
    16.555

> <r_qp_QPlogPw>
     9.649

> <r_qp_QPlogPo/w>
     3.541

> <r_qp_QPlogS>
    -4.959

> <r_qp_CIQPlogS>
    -5.491

> <r_qp_QPlogHERG>
    -5.177

> <r_qp_QPPCaco>
  1226.421

> <r_qp_QPlogBB>
    -0.442

> <r_qp_QPPMDCK>
   616.821

> <r_qp_QPlogKp>
    -2.204

> <r_qp_IP(eV)>
     8.681

> <r_qp_EA(eV)>
     0.234

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.510

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.044

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.023241

$$$$
ZTF_UY_010_1
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    0.1290    0.4540    0.6140 C   0  0  0  0  0  0
    0.8170    1.2620    0.8540 H   0  0  0  0  0  0
   -1.2090    0.7460    0.3300 C   0  0  0  0  0  0
   -1.5250    2.0750    0.3890 O   0  0  0  0  0  0
   -2.0870   -0.2970    0.0220 C   0  0  0  0  0  0
   -3.1330   -0.1180   -0.2060 H   0  0  0  0  0  0
   -1.6290   -1.6190    0.0000 C   0  0  0  0  0  0
   -2.3200   -2.4250   -0.2390 H   0  0  0  0  0  0
   -0.2920   -1.8980    0.2880 C   0  0  0  0  0  0
    0.5850   -0.8640    0.5930 C   0  0  0  0  0  0
    0.2090   -3.2780    0.2740 C   0  0  0  0  0  0
   -0.5410   -4.2100    0.0070 O   0  0  0  0  0  0
    1.6450   -3.4740    0.6000 C   0  0  0  0  0  0
    2.2790   -4.8050    0.6060 C   0  0  0  0  0  0
    2.3640   -2.3740    0.8650 C   0  0  0  0  0  0
    3.4220   -2.3800    1.0950 H   0  0  0  0  0  0
    1.9080   -1.0780    0.8820 O   0  0  0  0  0  0
    2.1540   -5.6510   -0.5070 C   0  0  0  0  0  0
    1.5860   -5.3330   -1.3800 H   0  0  0  0  0  0
    2.7520   -6.9150   -0.5180 C   0  0  0  0  0  0
    2.6360   -7.5450   -1.3940 H   0  0  0  0  0  0
    3.4770   -7.3430    0.5910 C   0  0  0  0  0  0
    3.6040   -6.5160    1.7070 C   0  0  0  0  0  0
    4.3150   -6.9550    2.7900 O   0  0  0  0  0  0
    4.2850   -6.2840    3.4900 H   0  0  0  0  0  0
    4.0680   -8.5760    0.5970 O   0  0  0  0  0  0
    3.8770   -9.0250   -0.2420 H   0  0  0  0  0  0
    3.0080   -5.2520    1.7200 C   0  0  0  0  0  0
    3.1000   -4.6160    2.5960 H   0  0  0  0  0  0
   -2.8740    2.4450    0.0980 C   0  0  0  0  0  0
   -2.9720    3.9310    0.2860 C   0  0  0  0  0  0
   -2.5600    4.2730    1.2350 H   0  0  0  0  0  0
   -3.4720    4.8520   -0.5620 C   0  0  0  0  0  0
   -3.4500    6.3230   -0.1850 C   0  0  0  0  0  0
   -3.2330    6.4370    0.8860 H   0  0  0  0  0  0
   -4.4550    6.7440   -0.3280 H   0  0  0  0  0  0
   -2.4230    7.1190   -0.9960 C   0  0  0  0  0  0
   -2.3670    8.5550   -0.5500 C   0  0  0  0  0  0
   -1.7920    8.7160    0.3610 H   0  0  0  0  0  0
   -2.9190    9.6240   -1.1560 C   0  0  0  0  0  0
   -2.7340   11.0070   -0.5890 C   0  0  0  0  0  0
   -2.2500   11.6560   -1.3270 H   0  0  0  0  0  0
   -2.1110   11.0090    0.3120 H   0  0  0  0  0  0
   -3.7030   11.4430   -0.3240 H   0  0  0  0  0  0
   -3.7600    9.5710   -2.4010 C   0  0  0  0  0  0
   -4.0010    8.5550   -2.7200 H   0  0  0  0  0  0
   -3.2420   10.0710   -3.2260 H   0  0  0  0  0  0
   -4.7140   10.0840   -2.2330 H   0  0  0  0  0  0
   -2.6310    7.0440   -2.0680 H   0  0  0  0  0  0
   -1.4240    6.6850   -0.8600 H   0  0  0  0  0  0
   -4.1030    4.5410   -1.8930 C   0  0  0  0  0  0
   -5.0530    5.0760   -1.9960 H   0  0  0  0  0  0
   -4.3290    3.4800   -2.0250 H   0  0  0  0  0  0
   -3.4430    4.8500   -2.7090 H   0  0  0  0  0  0
   -3.5570    1.9640    0.8080 H   0  0  0  0  0  0
   -3.1210    2.1430   -0.9230 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
  4 30  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  2  0  0  0
  9 11  1  0  0  0
 10 17  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 18  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 15 17  1  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
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 28  2  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 51  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 49  1  0  0  0
 37 50  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
M  END
> <s_m_entry_id>
437

> <s_m_entry_name>
CamMedNP_druglike.438

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   406.477

> <r_qp_dipole>
     5.877

> <r_qp_SASA>
   767.762

> <r_qp_FOSA>
   336.855

> <r_qp_FISA>
   139.143

> <r_qp_PISA>
   291.764

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1354.620

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0255000

> <r_qp_ACxDN^.5/SA>
   0.0087500

> <r_qp_glob>
   0.7711700

> <r_qp_QPpolrz>
    45.065

> <r_qp_QPlogPC16>
    14.465

> <r_qp_QPlogPoct>
    20.562

> <r_qp_QPlogPw>
    10.121

> <r_qp_QPlogPo/w>
     4.986

> <r_qp_QPlogS>
    -6.737

> <r_qp_CIQPlogS>
    -6.454

> <r_qp_QPlogHERG>
    -6.626

> <r_qp_QPPCaco>
   474.686

> <r_qp_QPlogBB>
    -1.539

> <r_qp_QPPMDCK>
   221.098

> <r_qp_QPlogKp>
    -2.192

> <r_qp_IP(eV)>
     8.686

> <r_qp_EA(eV)>
     0.560

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.908

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.059

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.00034

$$$$
BNG_UY_144
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    1.3710    0.9090   -0.2460 C   0  0  0  0  0  0
    0.2270    1.7230   -0.3160 C   0  0  0  0  0  0
    0.3030    2.7940   -0.1330 H   0  0  0  0  0  0
   -1.0110    1.1640   -0.6170 C   0  0  0  0  0  0
   -1.8900    1.7990   -0.6660 H   0  0  0  0  0  0
   -1.0820   -0.2020   -0.8390 C   0  0  0  0  0  0
   -2.2660   -0.8310   -1.1230 O   0  0  0  0  0  0
   -2.9740   -0.1620   -1.1340 H   0  0  0  0  0  0
    0.0620   -1.0110   -0.7750 C   0  0  0  0  0  0
   -0.1400   -2.3540   -0.9780 O   0  0  0  0  0  0
   -1.1060   -2.4310   -1.1350 H   0  0  0  0  0  0
    1.3290   -0.4760   -0.4890 C   0  0  0  0  0  0
    2.5380   -1.2080   -0.4320 N   0  0  0  0  0  0
    2.6030   -2.4480   -1.2100 C   0  0  0  0  0  0
    2.0800   -2.3420   -2.1690 H   0  0  0  0  0  0
    2.1690   -3.2900   -0.6630 H   0  0  0  0  0  0
    3.6300   -2.7030   -1.4970 H   0  0  0  0  0  0
    3.6920   -0.7380    0.2430 C   0  0  0  0  0  0
    3.8110    0.6600    0.4190 C   0  0  0  0  0  0
    2.6680    1.5290    0.0770 C   0  0  0  0  0  0
    2.7820    2.7510    0.0990 O   0  0  0  0  0  0
    4.7480   -1.5380    0.7510 C   0  0  0  0  0  0
    5.9250   -0.9240    1.2310 C   0  0  0  0  0  0
    6.0350    0.4620    1.3140 C   0  0  0  0  0  0
    6.9420    0.9150    1.7060 H   0  0  0  0  0  0
    4.9670    1.2580    0.9330 C   0  0  0  0  0  0
    5.0360    2.3390    1.0390 H   0  0  0  0  0  0
    4.6580   -2.9890    0.9410 C   0  0  0  0  0  0
    3.6990   -3.4860    0.8990 H   0  0  0  0  0  0
    5.7680   -3.6820    1.2150 C   0  0  0  0  0  0
    5.7040   -4.7600    1.3360 H   0  0  0  0  0  0
    7.1090   -3.0170    1.3790 C   0  0  0  0  0  0
    7.9490   -3.1770    0.1070 C   0  0  0  0  0  0
    8.9240   -2.6900    0.2200 H   0  0  0  0  0  0
    7.4640   -2.6960   -0.7510 H   0  0  0  0  0  0
    8.1150   -4.2310   -0.1420 H   0  0  0  0  0  0
    7.8480   -3.6520    2.5650 C   0  0  0  0  0  0
    7.2830   -3.5180    3.4960 H   0  0  0  0  0  0
    8.8200   -3.1680    2.7230 H   0  0  0  0  0  0
    8.0190   -4.7240    2.4170 H   0  0  0  0  0  0
    7.0180   -1.6130    1.6900 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  9  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  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  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 28  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 41  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
M  END
> <s_m_entry_id>
438

> <s_m_entry_name>
CamMedNP_druglike.439

> <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>
   323.348

> <r_qp_dipole>
     4.641

> <r_qp_SASA>
   554.279

> <r_qp_FOSA>
   199.443

> <r_qp_FISA>
   124.135

> <r_qp_PISA>
   230.701

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   978.471

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0220150

> <r_qp_ACxDN^.5/SA>
   0.0121190

> <r_qp_glob>
   0.8599410

> <r_qp_QPpolrz>
    33.923

> <r_qp_QPlogPC16>
    10.287

> <r_qp_QPlogPoct>
    16.922

> <r_qp_QPlogPw>
    10.633

> <r_qp_QPlogPo/w>
     2.681

> <r_qp_QPlogS>
    -4.275

> <r_qp_CIQPlogS>
    -4.848

> <r_qp_QPlogHERG>
    -4.899

> <r_qp_QPPCaco>
   658.766

> <r_qp_QPlogBB>
    -0.676

> <r_qp_QPPMDCK>
   315.079

> <r_qp_QPlogKp>
    -2.803

> <r_qp_IP(eV)>
     8.143

> <r_qp_EA(eV)>
     0.620

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.259

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.093

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.547

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.024589

$$$$
SE_UB_17_65R
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    3.6020   -1.6650    1.1670 C   0  0  0  0  0  0
    2.3890   -0.9750    1.2090 C   0  0  0  0  0  0
    2.1790    0.1610    0.4060 C   0  0  0  0  0  0
    3.2110    0.6000   -0.4470 C   0  0  0  0  0  0
    4.4220   -0.1040   -0.4910 C   0  0  0  0  0  0
    4.6090   -1.2220    0.3160 C   0  0  0  0  0  0
    0.8580    0.9190    0.4910 C   0  0  2  0  0  0
    0.0790    0.1450    0.4240 H   0  0  0  0  0  0
    1.8000    2.6370   -0.9480 C   0  0  0  0  0  0
    3.0010    1.7820   -1.3590 C   0  0  0  0  0  0
    0.6220    1.8140   -0.6600 N   0  0  0  0  0  0
    5.8090   -1.8660    0.2390 O   0  0  0  0  0  0
    3.7390   -2.5360    1.7990 H   0  0  0  0  0  0
    1.6050   -1.3260    1.8780 H   0  0  0  0  0  0
    5.2220    0.2130   -1.1550 H   0  0  0  0  0  0
    0.6200    1.6520    1.8120 C   0  0  0  0  0  0
    1.5580    3.3300   -1.7620 H   0  0  0  0  0  0
    2.0520    3.2640   -0.0840 H   0  0  0  0  0  0
    2.8460    1.4010   -2.3760 H   0  0  0  0  0  0
    3.8980    2.4110   -1.3690 H   0  0  0  0  0  0
    0.4330    1.2290   -1.4750 H   0  0  0  0  0  0
    5.7990   -2.6220    0.8490 H   0  0  0  0  0  0
    1.6650    2.1840    2.5840 C   0  0  0  0  0  0
    2.6990    2.0790    2.2600 H   0  0  0  0  0  0
    1.3720    2.8580    3.7760 C   0  0  0  0  0  0
    0.0640    3.0380    4.2220 C   0  0  0  0  0  0
   -0.3340    3.8960    5.6640 Cl  0  0  0  0  0  0
   -0.9770    2.5220    3.4520 C   0  0  0  0  0  0
   -2.0120    2.6520    3.7630 H   0  0  0  0  0  0
   -0.7020    1.8400    2.2610 C   0  0  0  0  0  0
   -1.5350    1.4610    1.6690 H   0  0  0  0  0  0
    2.4820    3.3750    4.5400 N   0  3  0  0  0  0
    2.7510    2.8000    5.6030 O   0  0  0  0  0  0
    3.0970    4.3330    4.0540 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 30  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  2  0  0  0
 25 32  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 32 33  2  0  0  0
 32 34  2  0  0  0
M  CHG  1  32   1
M  END
> <s_m_entry_id>
439

> <s_m_entry_name>
CamMedNP_druglike.440

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   304.732

> <r_qp_dipole>
     8.287

> <r_qp_SASA>
   525.956

> <r_qp_FOSA>
    98.941

> <r_qp_FISA>
   170.683

> <r_qp_PISA>
   194.177

> <r_qp_WPSA>
    62.155

> <r_qp_volume>
   908.081

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0756220

> <r_qp_ACxDN^.5/SA>
   0.0087390

> <r_qp_glob>
   0.8622480

> <r_qp_QPpolrz>
    30.758

> <r_qp_QPlogPC16>
    10.123

> <r_qp_QPlogPoct>
    16.208

> <r_qp_QPlogPw>
     9.178

> <r_qp_QPlogPo/w>
     2.181

> <r_qp_QPlogS>
    -3.279

> <r_qp_CIQPlogS>
    -3.711

> <r_qp_QPlogHERG>
    -5.413

> <r_qp_QPPCaco>
    59.459

> <r_qp_QPlogBB>
    -0.537

> <r_qp_QPPMDCK>
    56.726

> <r_qp_QPlogKp>
    -5.852

> <r_qp_IP(eV)>
     9.428

> <r_qp_EA(eV)>
     0.956

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.309

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    71.469

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.279

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.000226

$$$$
MT_UY_013
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    1.5610    0.7280    0.3500 C   0  0  0  0  0  0
    2.7320    1.5970    0.1060 C   0  0  0  0  0  0
    0.3480    0.7850   -0.3370 C   0  0  0  0  0  0
    0.0300    1.8130   -1.1810 O   0  0  0  0  0  0
    0.5580    2.5880   -0.9000 H   0  0  0  0  0  0
   -0.5970   -0.2350   -0.1970 C   0  0  0  0  0  0
   -1.5280   -0.1840   -0.7560 H   0  0  0  0  0  0
   -0.3420   -1.3320    0.6360 C   0  0  0  0  0  0
   -1.0770   -2.1310    0.6980 H   0  0  0  0  0  0
    0.8400   -1.3960    1.3770 C   0  0  0  0  0  0
    1.7350   -0.3290    1.2720 C   0  0  0  0  0  0
    2.6320   -0.3370    1.8900 H   0  0  0  0  0  0
    3.9580    0.9420   -0.1370 C   0  0  0  0  0  0
    3.9130   -0.1300   -0.3030 H   0  0  0  0  0  0
    5.2030    1.5760   -0.0850 C   0  0  0  0  0  0
    6.4810    0.7540   -0.0800 C   0  0  0  0  0  0
    6.3530   -0.7910   -0.0250 C   0  0  0  0  0  0
    7.3590   -1.2210   -0.1200 H   0  0  0  0  0  0
    5.8010   -1.1350   -0.9080 H   0  0  0  0  0  0
    5.7240   -1.3350    1.2780 C   0  0  0  0  0  0
    4.7940   -2.5380    1.0340 C   0  0  0  0  0  0
    5.3700   -3.4660    0.9620 H   0  0  0  0  0  0
    4.2540   -2.4020    0.0900 H   0  0  0  0  0  0
    5.1790   -0.5440    1.8040 H   0  0  0  0  0  0
    6.5250   -1.6360    1.9650 H   0  0  0  0  0  0
    7.0860    1.0660    0.7810 H   0  0  0  0  0  0
    7.0420    1.0080   -0.9880 H   0  0  0  0  0  0
    5.1870    2.9720    0.0140 C   0  0  0  0  0  0
    6.3440    3.7060    0.0240 O   0  0  0  0  0  0
    7.1090    3.1200   -0.0830 H   0  0  0  0  0  0
    3.9680    3.6770    0.1070 C   0  0  0  0  0  0
    3.9810    5.0500    0.1780 O   0  0  0  0  0  0
    4.0010    5.6040   -1.1370 C   0  0  0  0  0  0
    3.9660    6.6940   -1.0400 H   0  0  0  0  0  0
    3.1250    5.2880   -1.7140 H   0  0  0  0  0  0
    4.9220    5.3420   -1.6690 H   0  0  0  0  0  0
    2.7470    2.9890    0.2050 C   0  0  0  0  0  0
    1.5360    3.6280    0.3160 O   0  0  0  0  0  0
    1.4440    4.4000    1.5160 C   0  0  0  0  0  0
    0.3910    4.4220    1.8140 H   0  0  0  0  0  0
    1.7580    5.4300    1.3280 H   0  0  0  0  0  0
    2.0160    3.9660    2.3440 H   0  0  0  0  0  0
    3.7460   -2.6980    2.1340 C   0  0  0  0  0  0
    2.4240   -3.3610    1.7570 C   0  0  0  0  0  0
    1.1870   -2.5850    2.2470 C   0  0  0  0  0  0
    0.3340   -3.2750    2.2600 H   0  0  0  0  0  0
    1.3200   -2.2400    3.2790 H   0  0  0  0  0  0
    2.4400   -4.3560    2.2190 H   0  0  0  0  0  0
    2.3770   -3.5110    0.6730 H   0  0  0  0  0  0
    3.9660   -2.3360    3.2900 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  2  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  5  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 45  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 28  2  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 43  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 37  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 50  2  0  0  0
 44 45  1  0  0  0
 44 48  1  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
M  END
> <s_m_entry_id>
440

> <s_m_entry_name>
CamMedNP_druglike.441

> <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>
   356.418

> <r_qp_dipole>
     4.528

> <r_qp_SASA>
   579.469

> <r_qp_FOSA>
   371.015

> <r_qp_FISA>
   105.494

> <r_qp_PISA>
   102.960

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1083.457

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0189260

> <r_qp_ACxDN^.5/SA>
   0.0122030

> <r_qp_glob>
   0.8803910

> <r_qp_QPpolrz>
    35.621

> <r_qp_QPlogPC16>
    10.305

> <r_qp_QPlogPoct>
    17.344

> <r_qp_QPlogPw>
     9.503

> <r_qp_QPlogPo/w>
     3.261

> <r_qp_QPlogS>
    -4.346

> <r_qp_CIQPlogS>
    -4.728

> <r_qp_QPlogHERG>
    -3.958

> <r_qp_QPPCaco>
   989.683

> <r_qp_QPlogBB>
    -0.585

> <r_qp_QPPMDCK>
   489.195

> <r_qp_QPlogKp>
    -2.717

> <r_qp_IP(eV)>
     8.794

> <r_qp_EA(eV)>
     0.298

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.416

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.298

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.030861

$$$$
ZTF_UY_042_1
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
    1.1190    0.8530   -0.2150 C   0  0  0  0  0  0
    0.1220    1.7080   -0.6860 C   0  0  0  0  0  0
    0.3100    2.7760   -0.7220 H   0  0  0  0  0  0
   -1.0900    1.1700   -1.1190 C   0  0  0  0  0  0
   -2.0870    1.9680   -1.6000 O   0  0  0  0  0  0
   -1.8100    2.8970   -1.5420 H   0  0  0  0  0  0
   -1.3240   -0.2030   -1.0790 C   0  0  0  0  0  0
   -2.2720   -0.6080   -1.4200 H   0  0  0  0  0  0
   -0.3350   -1.0460   -0.5880 C   0  0  0  0  0  0
   -0.6000   -2.3890   -0.5380 O   0  0  0  0  0  0
    0.1970   -2.8310   -0.1540 H   0  0  0  0  0  0
    1.9160   -1.3890    0.4090 C   0  0  0  0  0  0
    0.8820   -0.5180   -0.1520 C   0  0  0  0  0  0
    3.1400   -0.7170    0.9610 C   0  0  0  0  0  0
    3.9830   -1.4140    0.9540 H   0  0  0  0  0  0
    2.9180   -0.4560    2.0030 H   0  0  0  0  0  0
    3.4370    0.5440    0.1480 C   0  0  2  0  0  0
    2.2970    1.4320    0.1800 O   0  0  0  0  0  0
    1.7200   -2.6010    0.4500 O   0  0  0  0  0  0
    3.9480    0.3800   -1.2810 C   0  0  0  0  0  0
    4.2370    1.0740    0.6830 H   0  0  0  0  0  0
    4.3180   -0.8550   -1.8320 C   0  0  0  0  0  0
    4.2540   -1.7680   -1.2440 H   0  0  0  0  0  0
    4.7820   -0.9600   -3.1590 C   0  0  0  0  0  0
    5.1830   -2.3230   -3.6900 C   0  0  0  0  0  0
    6.6270   -2.6420   -3.4080 C   0  0  0  0  0  0
    6.8520   -2.7640   -2.3480 H   0  0  0  0  0  0
    7.6360   -2.7980   -4.2880 C   0  0  0  0  0  0
    9.0260   -3.1230   -3.8060 C   0  0  0  0  0  0
    9.0810   -3.2100   -2.7160 H   0  0  0  0  0  0
    9.7260   -2.3380   -4.1120 H   0  0  0  0  0  0
    9.3620   -4.0740   -4.2320 H   0  0  0  0  0  0
    7.5180   -2.6640   -5.7810 C   0  0  0  0  0  0
    6.5080   -2.4350   -6.1240 H   0  0  0  0  0  0
    7.8220   -3.5980   -6.2660 H   0  0  0  0  0  0
    8.1730   -1.8630   -6.1380 H   0  0  0  0  0  0
    4.9250   -2.4040   -4.7490 H   0  0  0  0  0  0
    4.5650   -3.0910   -3.2050 H   0  0  0  0  0  0
    4.8980    0.1990   -3.9480 C   0  0  0  0  0  0
    5.3550    0.0140   -5.2260 O   0  0  0  0  0  0
    5.4890    1.1640   -6.0500 C   0  0  0  0  0  0
    6.2200    1.8660   -5.6340 H   0  0  0  0  0  0
    4.5200    1.6490   -6.2130 H   0  0  0  0  0  0
    5.8630    0.8350   -7.0240 H   0  0  0  0  0  0
    4.5500    1.4350   -3.4000 C   0  0  0  0  0  0
    4.6270    2.3560   -3.9680 H   0  0  0  0  0  0
    4.0870    1.5220   -2.0840 C   0  0  0  0  0  0
    3.8250    2.5020   -1.6880 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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  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
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 19  2  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
 17 21  1  0  0  0
 20 22  2  0  0  0
 20 47  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 39  2  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
441

> <s_m_entry_name>
CamMedNP_druglike.442

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   354.402

> <r_qp_dipole>
     6.493

> <r_qp_SASA>
   606.583

> <r_qp_FOSA>
   314.490

> <r_qp_FISA>
   130.245

> <r_qp_PISA>
   161.848

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1113.964

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0378510

> <r_qp_ACxDN^.5/SA>
   0.0065940

> <r_qp_glob>
   0.8567530

> <r_qp_QPpolrz>
    36.762

> <r_qp_QPlogPC16>
    10.882

> <r_qp_QPlogPoct>
    16.125

> <r_qp_QPlogPw>
     7.467

> <r_qp_QPlogPo/w>
     3.895

> <r_qp_QPlogS>
    -5.061

> <r_qp_CIQPlogS>
    -5.644

> <r_qp_QPlogHERG>
    -4.622

> <r_qp_QPPCaco>
   576.489

> <r_qp_QPlogBB>
    -0.921

> <r_qp_QPPMDCK>
   272.768

> <r_qp_QPlogKp>
    -2.870

> <r_qp_IP(eV)>
     9.169

> <r_qp_EA(eV)>
     0.532

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.671

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.807

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.004156

$$$$
ZTF_UY_137_1
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.3990    0.3620   -0.3880 C   0  0  0  0  0  0
    0.3400    1.0580   -0.9780 C   0  0  0  0  0  0
    0.5450    1.8710   -1.6700 H   0  0  0  0  0  0
   -0.9810    0.7200   -0.6840 C   0  0  0  0  0  0
   -1.9210    1.4790   -1.3260 O   0  0  0  0  0  0
   -3.2870    1.1830   -1.0630 C   0  0  0  0  0  0
   -3.8980    1.8760   -1.6500 H   0  0  0  0  0  0
   -3.5280    1.3380   -0.0070 H   0  0  0  0  0  0
   -3.5380    0.1660   -1.3820 H   0  0  0  0  0  0
   -1.2340   -0.3240    0.2060 C   0  0  0  0  0  0
   -2.2520   -0.6060    0.4520 H   0  0  0  0  0  0
   -0.1680   -1.0220    0.7960 C   0  0  0  0  0  0
   -0.4560   -2.0370    1.6650 O   0  0  0  0  0  0
   -1.4160   -2.1440    1.7580 H   0  0  0  0  0  0
    1.1580   -0.6850    0.5020 C   0  0  0  0  0  0
    2.3240   -1.3790    1.0890 C   0  0  0  0  0  0
    2.2100   -2.3220    1.8620 O   0  0  0  0  0  0
    3.6720   -0.8780    0.7020 C   0  0  0  0  0  0
    4.9170   -1.4700    1.2220 C   0  0  0  0  0  0
    3.7250    0.1340   -0.1720 C   0  0  0  0  0  0
    4.6460    0.5680   -0.5420 H   0  0  0  0  0  0
    2.6580    0.7750   -0.7440 O   0  0  0  0  0  0
    5.1720   -2.8420    1.0630 C   0  0  0  0  0  0
    4.4380   -3.4720    0.5620 H   0  0  0  0  0  0
    6.3610   -3.4190    1.5420 C   0  0  0  0  0  0
    6.5860   -4.8700    1.3400 C   0  0  0  0  0  0
    6.0040   -5.6860    2.2380 C   0  0  0  0  0  0
    6.1070   -6.7660    2.1860 H   0  0  0  0  0  0
    5.3980   -5.3010    3.0540 H   0  0  0  0  0  0
    7.3900   -5.4310    0.2620 C   0  0  0  0  0  0
    7.4690   -6.5160    0.2240 H   0  0  0  0  0  0
    8.0280   -4.7250   -0.6800 C   0  0  0  0  0  0
    8.6030   -5.2310   -1.4490 H   0  0  0  0  0  0
    7.9950   -3.6410   -0.7210 H   0  0  0  0  0  0
    7.2990   -2.5970    2.1840 C   0  0  0  0  0  0
    8.4880   -3.0680    2.6740 O   0  0  0  0  0  0
    8.5370   -4.0210    2.4890 H   0  0  0  0  0  0
    7.0540   -1.2370    2.3550 C   0  0  0  0  0  0
    7.7870   -0.6140    2.8610 H   0  0  0  0  0  0
    5.8690   -0.6760    1.8770 C   0  0  0  0  0  0
    5.6940    0.3880    2.0290 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 23  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 35  2  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
442

> <s_m_entry_name>
CamMedNP_druglike.443

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.343

> <r_qp_dipole>
     4.534

> <r_qp_SASA>
   595.588

> <r_qp_FOSA>
   197.852

> <r_qp_FISA>
   115.824

> <r_qp_PISA>
   281.912

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1047.580

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0196190

> <r_qp_ACxDN^.5/SA>
   0.0062960

> <r_qp_glob>
   0.8375490

> <r_qp_QPpolrz>
    34.610

> <r_qp_QPlogPC16>
    10.962

> <r_qp_QPlogPoct>
    14.987

> <r_qp_QPlogPw>
     7.693

> <r_qp_QPlogPo/w>
     3.811

> <r_qp_QPlogS>
    -4.791

> <r_qp_CIQPlogS>
    -5.503

> <r_qp_QPlogHERG>
    -5.505

> <r_qp_QPPCaco>
   789.848

> <r_qp_QPlogBB>
    -0.899

> <r_qp_QPPMDCK>
   383.360

> <r_qp_QPlogKp>
    -2.085

> <r_qp_IP(eV)>
     8.815

> <r_qp_EA(eV)>
     0.385

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.490

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.911

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.044744

$$$$
SE_UB_20_45S
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.1420    0.6680   -0.0880 C   0  0  0  0  0  0
   -0.1360    1.2160   -0.2720 C   0  0  0  0  0  0
   -0.3120    2.2760   -0.1030 H   0  0  0  0  0  0
   -1.1920    0.4070   -0.6740 C   0  0  0  0  0  0
   -2.4120    0.9940   -0.8420 O   0  0  0  0  0  0
   -3.0430    0.3280   -1.1630 H   0  0  0  0  0  0
   -1.0040   -0.9510   -0.8930 C   0  0  0  0  0  0
   -1.8220   -1.5930   -1.2050 H   0  0  0  0  0  0
    0.2640   -1.5060   -0.7000 C   0  0  0  0  0  0
    0.3930   -2.5730   -0.8700 H   0  0  0  0  0  0
    1.3540   -0.7120   -0.2860 C   0  0  0  0  0  0
    2.7510   -1.3430   -0.0800 C   0  0  2  0  0  0
    3.2840   -1.7410   -1.4830 C   0  0  0  0  0  0
    3.3070   -0.8880   -2.1710 H   0  0  0  0  0  0
    2.6570   -2.5030   -1.9610 H   0  0  0  0  0  0
    4.3030   -2.1450   -1.4310 H   0  0  0  0  0  0
    2.6590   -2.5400    0.9000 C   0  0  0  0  0  0
    3.7350   -0.4050    0.5210 N   0  0  0  0  0  0
    4.6770   -0.7630    0.3770 H   0  0  0  0  0  0
    3.6300    0.9620    0.0280 C   0  0  0  0  0  0
    3.8120    1.0080   -1.0520 H   0  0  0  0  0  0
    4.4090    1.5700    0.5000 H   0  0  0  0  0  0
    2.2680    1.5530    0.3750 C   0  0  0  0  0  0
    2.1840    2.5420   -0.0890 H   0  0  0  0  0  0
    2.1810    1.6850    1.4610 H   0  0  0  0  0  0
    2.1970   -2.3080    2.2170 C   0  0  0  0  0  0
    1.9180   -1.2990    2.5200 H   0  0  0  0  0  0
    2.0940   -3.3420    3.1490 C   0  0  0  0  0  0
    1.7340   -3.1150    4.1500 H   0  0  0  0  0  0
    2.4600   -4.6360    2.7740 C   0  0  0  0  0  0
    2.9240   -4.8980    1.4810 C   0  0  0  0  0  0
    3.2150   -5.9010    1.1740 H   0  0  0  0  0  0
    3.0220   -3.8540    0.5550 C   0  0  0  0  0  0
    3.3910   -4.0980   -0.4380 H   0  0  0  0  0  0
    2.3600   -5.7280    3.7440 N   0  3  0  0  0  0
    1.9410   -5.4570    4.8790 O   0  0  0  0  0  0
    2.7010   -6.8600    3.3740 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
 11 12  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
 17 26  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 35 36  2  0  0  0
 35 37  2  0  0  0
M  CHG  1  35   1
M  END
> <s_m_entry_id>
443

> <s_m_entry_name>
CamMedNP_druglike.444

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   284.314

> <r_qp_dipole>
     7.378

> <r_qp_SASA>
   522.564

> <r_qp_FOSA>
   145.311

> <r_qp_FISA>
   166.146

> <r_qp_PISA>
   211.107

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   900.731

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0604350

> <r_qp_ACxDN^.5/SA>
   0.0074420

> <r_qp_glob>
   0.8631560

> <r_qp_QPpolrz>
    30.625

> <r_qp_QPlogPC16>
     9.704

> <r_qp_QPlogPoct>
    15.381

> <r_qp_QPlogPw>
     8.740

> <r_qp_QPlogPo/w>
     2.133

> <r_qp_QPlogS>
    -3.076

> <r_qp_CIQPlogS>
    -3.475

> <r_qp_QPlogHERG>
    -5.479

> <r_qp_QPPCaco>
    65.651

> <r_qp_QPlogBB>
    -0.645

> <r_qp_QPPMDCK>
    28.827

> <r_qp_QPlogKp>
    -5.708

> <r_qp_IP(eV)>
     9.332

> <r_qp_EA(eV)>
     1.152

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.365

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    71.959

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.232

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.000468

$$$$
BNG_UY_069
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.2050    0.7050   -0.2730 C   0  0  0  0  0  0
    0.0420    1.4510   -0.5040 C   0  0  0  0  0  0
    0.0890    2.7670   -0.8890 O   0  0  0  0  0  0
    1.0480    3.0130   -0.9480 H   0  0  0  0  0  0
   -1.2160    0.8760   -0.3520 C   0  0  0  0  0  0
   -2.1040    1.4740   -0.5440 H   0  0  0  0  0  0
   -1.3300   -0.4610    0.0470 C   0  0  0  0  0  0
   -2.6800   -1.1010    0.1820 C   0  0  0  0  0  0
   -2.6690   -1.8800    0.9500 H   0  0  0  0  0  0
   -2.9790   -1.5470   -0.7720 H   0  0  0  0  0  0
   -3.4340   -0.3640    0.4790 H   0  0  0  0  0  0
   -0.1660   -1.2120    0.2640 C   0  0  0  0  0  0
   -0.2450   -2.2580    0.5570 H   0  0  0  0  0  0
    1.0970   -0.6250    0.1090 C   0  0  0  0  0  0
    2.3060   -1.4210    0.3480 C   0  0  0  0  0  0
    2.2150   -2.5970    0.6820 O   0  0  0  0  0  0
    3.6310   -0.7960    0.1830 C   0  0  0  0  0  0
    3.7510    0.5420   -0.2000 C   0  0  0  0  0  0
    2.5280    1.3320   -0.4400 C   0  0  0  0  0  0
    2.5310    2.5130   -0.7810 O   0  0  0  0  0  0
    4.7700   -1.5840    0.4230 C   0  0  0  0  0  0
    4.6330   -2.6200    0.7190 H   0  0  0  0  0  0
    6.0430   -1.0380    0.2800 C   0  0  0  0  0  0
    7.2290   -1.6900    0.4810 O   0  0  0  0  0  0
    7.1630   -3.0610    0.8860 C   0  0  0  0  0  0
    8.5720   -3.5320    1.0990 C   0  0  0  0  0  0
    9.1680   -2.8540    1.7090 H   0  0  0  0  0  0
    9.1590   -4.6520    0.6330 C   0  0  0  0  0  0
   10.6050   -4.9410    0.9440 C   0  0  0  0  0  0
   10.6930   -5.8810    1.4990 H   0  0  0  0  0  0
   11.0680   -4.1540    1.5480 H   0  0  0  0  0  0
   11.1800   -5.0290    0.0160 H   0  0  0  0  0  0
    8.4870   -5.7060   -0.2040 C   0  0  0  0  0  0
    7.4180   -5.5380   -0.3420 H   0  0  0  0  0  0
    8.5970   -6.6870    0.2700 H   0  0  0  0  0  0
    8.9500   -5.7490   -1.1950 H   0  0  0  0  0  0
    6.6480   -3.6410    0.1160 H   0  0  0  0  0  0
    6.6280   -3.1420    1.8400 H   0  0  0  0  0  0
    6.1680    0.2990   -0.1040 C   0  0  0  0  0  0
    7.1660    0.7160   -0.2140 H   0  0  0  0  0  0
    5.0340    1.0830   -0.3420 C   0  0  0  0  0  0
    5.2060    2.3860   -0.7150 O   0  0  0  0  0  0
    6.1520    2.6030   -0.7620 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
444

> <s_m_entry_name>
CamMedNP_druglike.445

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.359

> <r_qp_dipole>
     5.188

> <r_qp_SASA>
   626.517

> <r_qp_FOSA>
   295.270

> <r_qp_FISA>
   161.249

> <r_qp_PISA>
   169.998

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1078.640

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0249550

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8118630

> <r_qp_QPpolrz>
    35.426

> <r_qp_QPlogPC16>
    10.536

> <r_qp_QPlogPoct>
    14.153

> <r_qp_QPlogPw>
     6.563

> <r_qp_QPlogPo/w>
     3.345

> <r_qp_QPlogS>
    -5.050

> <r_qp_CIQPlogS>
    -5.126

> <r_qp_QPlogHERG>
    -5.387

> <r_qp_QPPCaco>
   292.939

> <r_qp_QPlogBB>
    -1.369

> <r_qp_QPPMDCK>
   131.220

> <r_qp_QPlogKp>
    -3.412

> <r_qp_IP(eV)>
     9.244

> <r_qp_EA(eV)>
     1.519

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.400

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.684

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.407

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.001166

$$$$
SNG_UY_056
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.1510    0.7960   -0.0850 C   0  0  0  0  0  0
   -0.0050    1.5820   -0.1640 C   0  0  0  0  0  0
    0.0240    2.8710   -0.6320 O   0  0  0  0  0  0
    0.9670    3.0670   -0.8700 H   0  0  0  0  0  0
   -1.2390    1.0770    0.2380 C   0  0  0  0  0  0
   -2.1210    1.7100    0.1730 H   0  0  0  0  0  0
   -1.3350   -0.2340    0.7180 C   0  0  0  0  0  0
   -2.6540   -0.7760    1.1840 C   0  0  0  0  0  0
   -2.7100   -1.8580    1.0250 H   0  0  0  0  0  0
   -3.4820   -0.3240    0.6290 H   0  0  0  0  0  0
   -2.7880   -0.5680    2.2500 H   0  0  0  0  0  0
   -0.1740   -1.0150    0.8100 C   0  0  0  0  0  0
   -0.2370   -2.0300    1.2000 H   0  0  0  0  0  0
    1.0630   -0.4990    0.4040 C   0  0  0  0  0  0
    2.2680   -1.3320    0.5000 C   0  0  0  0  0  0
    2.1940   -2.4760    0.9350 O   0  0  0  0  0  0
    3.5660   -0.7840    0.0670 C   0  0  0  0  0  0
    3.6660    0.5180   -0.4290 C   0  0  0  0  0  0
    2.4490    1.3490   -0.5140 C   0  0  0  0  0  0
    2.4360    2.5060   -0.9290 O   0  0  0  0  0  0
    4.7000   -1.6080    0.1670 C   0  0  0  0  0  0
    4.5790   -2.6140    0.5580 H   0  0  0  0  0  0
    5.9480   -1.1340   -0.2310 C   0  0  0  0  0  0
    7.1270   -1.8280   -0.1870 O   0  0  0  0  0  0
    7.0820   -3.1650    0.3210 C   0  0  0  0  0  0
    8.4880   -3.6890    0.3220 C   0  0  0  0  0  0
    9.2060   -3.0020    0.7700 H   0  0  0  0  0  0
    8.9430   -4.8640   -0.1560 C   0  0  0  0  0  0
   10.4100   -5.2020   -0.0790 C   0  0  0  0  0  0
   11.0000   -4.4010    0.3780 H   0  0  0  0  0  0
   10.8110   -5.3780   -1.0820 H   0  0  0  0  0  0
   10.5600   -6.1070    0.5200 H   0  0  0  0  0  0
    8.0980   -5.9350   -0.7860 C   0  0  0  0  0  0
    7.0270   -5.7260   -0.7480 H   0  0  0  0  0  0
    8.2550   -6.8890   -0.2710 H   0  0  0  0  0  0
    8.3770   -6.0630   -1.8380 H   0  0  0  0  0  0
    6.4200   -3.7680   -0.3050 H   0  0  0  0  0  0
    6.7200   -3.1580    1.3560 H   0  0  0  0  0  0
    6.0520    0.1660   -0.7290 C   0  0  0  0  0  0
    7.0310    0.5270   -1.0380 H   0  0  0  0  0  0
    4.9230    0.9860   -0.8270 C   0  0  0  0  0  0
    5.0740    2.2510   -1.3200 O   0  0  0  0  0  0
    6.0050    2.4200   -1.5420 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
445

> <s_m_entry_name>
CamMedNP_druglike.446

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.359

> <r_qp_dipole>
     5.180

> <r_qp_SASA>
   625.960

> <r_qp_FOSA>
   294.717

> <r_qp_FISA>
   161.247

> <r_qp_PISA>
   169.996

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1078.032

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0248890

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8122810

> <r_qp_QPpolrz>
    35.402

> <r_qp_QPlogPC16>
    10.531

> <r_qp_QPlogPoct>
    14.145

> <r_qp_QPlogPw>
     6.562

> <r_qp_QPlogPo/w>
     3.342

> <r_qp_QPlogS>
    -5.040

> <r_qp_CIQPlogS>
    -5.126

> <r_qp_QPlogHERG>
    -5.380

> <r_qp_QPPCaco>
   292.949

> <r_qp_QPlogBB>
    -1.367

> <r_qp_QPPMDCK>
   131.225

> <r_qp_QPlogKp>
    -3.412

> <r_qp_IP(eV)>
     9.242

> <r_qp_EA(eV)>
     1.515

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.398

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.662

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.413

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.001194

$$$$
AN_UY_001
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    1.4330    0.8700    0.2970 C   0  0  0  0  0  0
    0.3160    1.6150    0.6860 C   0  0  0  0  0  0
    0.4500    2.6150    1.0960 H   0  0  0  0  0  0
   -0.9720    1.0870    0.5320 C   0  0  0  0  0  0
   -2.1030    1.9310    0.9290 C   0  0  0  0  0  0
   -2.2520    2.0660    1.9970 H   0  0  0  0  0  0
   -2.8820    2.5350    0.0200 C   0  0  0  0  0  0
   -2.6710    2.4160   -1.0420 H   0  0  0  0  0  0
   -3.9990    3.4070    0.3420 C   0  0  0  0  0  0
   -4.1130    4.6450   -0.5030 C   0  0  0  0  0  0
   -4.9740    5.2590   -0.2170 H   0  0  0  0  0  0
   -4.2310    4.3830   -1.5600 H   0  0  0  0  0  0
   -3.2170    5.2660   -0.3970 H   0  0  0  0  0  0
   -4.9000    3.1130    1.2920 C   0  0  0  0  0  0
   -5.7350    3.7760    1.4980 H   0  0  0  0  0  0
   -4.8420    2.2070    1.8870 H   0  0  0  0  0  0
   -1.1240   -0.2050   -0.0010 C   0  0  0  0  0  0
   -2.3710   -0.7430   -0.1930 O   0  0  0  0  0  0
   -3.0390   -0.0980    0.0890 H   0  0  0  0  0  0
    0.0030   -0.9610   -0.3650 C   0  0  0  0  0  0
   -0.0620   -2.2170   -0.9200 O   0  0  0  0  0  0
   -0.8850   -3.1340   -0.2030 C   0  0  0  0  0  0
   -0.4610   -4.1340   -0.3370 H   0  0  0  0  0  0
   -1.8940   -3.1460   -0.6250 H   0  0  0  0  0  0
   -0.9140   -2.9270    0.8730 H   0  0  0  0  0  0
    1.2850   -0.4060   -0.2330 C   0  0  0  0  0  0
    2.3500   -1.1750   -0.6330 O   0  0  0  0  0  0
    3.6170   -0.6580   -0.5220 C   0  0  0  0  0  0
    3.9110    0.6070   -0.0090 C   0  0  0  0  0  0
    2.7820    1.4330    0.4400 C   0  0  0  0  0  0
    2.9110    2.5520    0.9210 O   0  0  0  0  0  0
    4.6430   -1.4970   -0.9670 C   0  0  0  0  0  0
    4.4080   -2.4810   -1.3650 H   0  0  0  0  0  0
    5.9690   -1.0750   -0.9020 C   0  0  0  0  0  0
    6.7650   -1.7290   -1.2490 H   0  0  0  0  0  0
    6.2720    0.1870   -0.3930 C   0  0  0  0  0  0
    7.3120    0.4990   -0.3510 H   0  0  0  0  0  0
    5.2450    1.0260    0.0520 C   0  0  0  0  0  0
    5.5700    2.2570    0.5450 O   0  0  0  0  0  0
    6.5310    2.3880    0.5100 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 17  2  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
 14 16  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 26  2  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
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 38  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
446

> <s_m_entry_name>
CamMedNP_druglike.447

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   324.332

> <r_qp_dipole>
     1.086

> <r_qp_SASA>
   588.814

> <r_qp_FOSA>
   245.223

> <r_qp_FISA>
   110.193

> <r_qp_PISA>
   233.398

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1020.927

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0011560

> <r_qp_ACxDN^.5/SA>
   0.0063690

> <r_qp_glob>
   0.8327540

> <r_qp_QPpolrz>
    33.080

> <r_qp_QPlogPC16>
    10.312

> <r_qp_QPlogPoct>
    14.068

> <r_qp_QPlogPw>
     7.308

> <r_qp_QPlogPo/w>
     3.623

> <r_qp_QPlogS>
    -4.670

> <r_qp_CIQPlogS>
    -5.138

> <r_qp_QPlogHERG>
    -5.351

> <r_qp_QPPCaco>
   893.172

> <r_qp_QPlogBB>
    -0.857

> <r_qp_QPPMDCK>
   437.841

> <r_qp_QPlogKp>
    -2.152

> <r_qp_IP(eV)>
     8.979

> <r_qp_EA(eV)>
     0.603

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.415

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.385

> <i_qp_#NandO>
5

> <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>
24

> <r_qp_Jm>
0.048857

$$$$
SNG_UY_016
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    1.4890    0.6620   -1.0390 C   0  0  0  0  0  0
    0.3850    1.4840   -1.2620 C   0  0  0  0  0  0
    0.5160    2.4940   -1.6380 H   0  0  0  0  0  0
   -0.8960    1.0010   -0.9960 C   0  0  0  0  0  0
   -1.0910   -0.2910   -0.5120 C   0  0  0  0  0  0
   -2.0840   -0.6760   -0.3020 H   0  0  0  0  0  0
    0.0180   -1.1040   -0.2940 C   0  0  0  0  0  0
   -0.2080   -2.3680    0.1840 O   0  0  0  0  0  0
    0.6740   -2.8050    0.2800 H   0  0  0  0  0  0
    1.3060   -0.6300   -0.5580 C   0  0  0  0  0  0
   -1.9480    1.8390   -1.2280 O   0  0  0  0  0  0
   -2.7740    1.3780   -1.0030 H   0  0  0  0  0  0
    2.4820   -1.4770   -0.3320 C   0  0  0  0  0  0
    2.3100   -2.6220    0.0800 O   0  0  0  0  0  0
    3.8100   -0.8840   -0.6120 C   0  0  0  0  0  0
    5.0710   -1.6200   -0.4250 C   0  0  0  0  0  0
    3.8210    0.3730   -1.0790 C   0  0  0  0  0  0
    4.7220    0.9150   -1.3420 H   0  0  0  0  0  0
    2.7300    1.1770   -1.3120 O   0  0  0  0  0  0
    5.2760   -2.8580   -1.0520 C   0  0  0  0  0  0
    4.4860   -3.2880   -1.6670 H   0  0  0  0  0  0
    6.4910   -3.5440   -0.9070 C   0  0  0  0  0  0
    7.5050   -2.9940   -0.1220 C   0  0  0  0  0  0
    8.7220   -3.5820    0.0780 O   0  0  0  0  0  0
    7.3040   -1.7740    0.5230 C   0  0  0  0  0  0
    8.0920   -1.3530    1.1420 H   0  0  0  0  0  0
    6.0960   -1.0890    0.3720 C   0  0  0  0  0  0
    5.9660   -0.1400    0.8870 H   0  0  0  0  0  0
    9.0300   -4.8050   -0.6250 C   0  0  0  0  0  0
    9.4730   -5.8100    0.4460 C   0  0  0  0  0  0
   10.2980   -5.4060    1.0440 H   0  0  0  0  0  0
    9.8000   -6.7600    0.0080 H   0  0  0  0  0  0
    8.6560   -6.0170    1.1480 H   0  0  0  0  0  0
   10.2080   -4.4890   -1.5550 C   0  0  0  0  0  0
    9.9250   -3.7370   -2.3020 H   0  0  0  0  0  0
   10.5650   -5.3800   -2.0830 H   0  0  0  0  0  0
   11.0470   -4.0620   -0.9920 H   0  0  0  0  0  0
    7.9010   -5.4040   -1.4320 C   0  0  0  0  0  0
    8.0840   -6.3550   -1.9270 H   0  0  0  0  0  0
    6.7060   -4.8220   -1.5670 C   0  0  0  0  0  0
    5.9130   -5.2710   -2.1540 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  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  0  0  0
 10 13  1  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
 15 17  2  0  0  0
 16 20  2  0  0  0
 16 27  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 38  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
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
447

> <s_m_entry_name>
CamMedNP_druglike.448

> <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>
   336.343

> <r_qp_dipole>
     2.512

> <r_qp_SASA>
   583.363

> <r_qp_FOSA>
   153.065

> <r_qp_FISA>
   129.488

> <r_qp_PISA>
   300.810

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1022.252

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0061730

> <r_qp_ACxDN^.5/SA>
   0.0064280

> <r_qp_glob>
   0.8412620

> <r_qp_QPpolrz>
    35.703

> <r_qp_QPlogPC16>
    10.956

> <r_qp_QPlogPoct>
    15.391

> <r_qp_QPlogPw>
     8.547

> <r_qp_QPlogPo/w>
     3.579

> <r_qp_QPlogS>
    -5.061

> <r_qp_CIQPlogS>
    -5.678

> <r_qp_QPlogHERG>
    -5.535

> <r_qp_QPPCaco>
   586.094

> <r_qp_QPlogBB>
    -0.837

> <r_qp_QPPMDCK>
   277.684

> <r_qp_QPlogKp>
    -2.558

> <r_qp_IP(eV)>
     8.786

> <r_qp_EA(eV)>
     0.702

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.549

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.748

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.008082

$$$$
JTM_UY_XX01_1
                    3D
 Structure written by MMmdl.
 52 51  0  0  1  0            999 V2000
   -0.9170    0.8920   -0.9210 C   0  0  0  0  0  0
   -0.1070    1.4440    0.2400 C   0  0  2  0  0  0
    1.2560    1.9320   -0.2500 C   0  0  0  0  0  0
    1.9380    2.5230    0.8740 O   0  0  0  0  0  0
    1.1390    2.6800   -1.0440 H   0  0  0  0  0  0
    1.8550    1.0900   -0.6170 H   0  0  0  0  0  0
    0.0880    0.4630    1.2570 O   0  0  0  0  0  0
    0.7450    0.8330    1.8760 H   0  0  0  0  0  0
   -0.6620    2.2780    0.6830 H   0  0  0  0  0  0
   -0.6090    0.9200   -2.1020 O   0  0  0  0  0  0
   -2.1010    0.3700   -0.5330 O   0  0  0  0  0  0
   -2.5210    0.0410   -1.3540 H   0  0  0  0  0  0
    3.1580    3.0590    0.5790 C   0  0  0  0  0  0
    3.7620    3.6440    1.8340 C   0  0  0  0  0  0
    5.1340    4.2630    1.5740 C   0  0  0  0  0  0
    5.7320    4.8510    2.8530 C   0  0  0  0  0  0
    7.1060    5.4710    2.5920 C   0  0  0  0  0  0
    7.7030    6.0600    3.8720 C   0  0  0  0  0  0
    9.0770    6.6800    3.6110 C   0  0  0  0  0  0
    9.6740    7.2690    4.8910 C   0  0  0  0  0  0
   11.0490    7.8890    4.6290 C   0  0  0  0  0  0
   11.6400    8.4540    5.8890 C   0  0  0  0  0  0
   11.8470    7.7460    6.6880 H   0  0  0  0  0  0
   11.9270    9.7540    6.0630 C   0  0  0  0  0  0
   11.7200   10.4620    5.2640 H   0  0  0  0  0  0
   12.5170   10.3190    7.3230 C   0  0  0  0  0  0
   13.8900   10.9410    7.0630 C   0  0  0  0  0  0
   14.4850   11.5270    8.3340 C   0  0  0  0  0  0
   15.4650   11.9670    8.1260 H   0  0  0  0  0  0
   14.6140   10.7550    9.0990 H   0  0  0  0  0  0
   13.8400   12.3120    8.7430 H   0  0  0  0  0  0
   13.8080   11.7320    6.3080 H   0  0  0  0  0  0
   14.5750   10.1840    6.6630 H   0  0  0  0  0  0
   12.6030    9.5440    8.0940 H   0  0  0  0  0  0
   11.8320   11.0810    7.7150 H   0  0  0  0  0  0
   10.9630    8.6640    3.8580 H   0  0  0  0  0  0
   11.7330    7.1260    4.2380 H   0  0  0  0  0  0
    9.7600    6.4810    5.6510 H   0  0  0  0  0  0
    8.9960    8.0300    5.2950 H   0  0  0  0  0  0
    8.9870    7.4660    2.8520 H   0  0  0  0  0  0
    9.7540    5.9160    3.2080 H   0  0  0  0  0  0
    7.7930    5.2730    4.6310 H   0  0  0  0  0  0
    7.0270    6.8230    4.2760 H   0  0  0  0  0  0
    7.0160    6.2570    1.8330 H   0  0  0  0  0  0
    7.7820    4.7070    2.1890 H   0  0  0  0  0  0
    5.8210    4.0650    3.6120 H   0  0  0  0  0  0
    5.0550    5.6150    3.2570 H   0  0  0  0  0  0
    5.0470    5.0470    0.8120 H   0  0  0  0  0  0
    5.8110    3.5020    1.1660 H   0  0  0  0  0  0
    3.8520    2.8420    2.5750 H   0  0  0  0  0  0
    3.0770    4.4100    2.2170 H   0  0  0  0  0  0
    3.6770    3.0620   -0.5280 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1 10  2  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4 13  1  0  0  0
  7  8  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 52  2  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 34  1  0  0  0
 26 35  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
M  END
> <s_m_entry_id>
448

> <s_m_entry_name>
CamMedNP_druglike.449

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
15

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   314.421

> <r_qp_dipole>
     4.677

> <r_qp_SASA>
   738.528

> <r_qp_FOSA>
   534.053

> <r_qp_FISA>
   190.898

> <r_qp_PISA>
    13.577

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1237.546

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0176760

> <r_qp_ACxDN^.5/SA>
   0.0109150

> <r_qp_glob>
   0.7548120

> <r_qp_QPpolrz>
    33.871

> <r_qp_QPlogPC16>
    11.797

> <r_qp_QPlogPoct>
    16.545

> <r_qp_QPlogPw>
     8.122

> <r_qp_QPlogPo/w>
     3.688

> <r_qp_QPlogS>
    -5.074

> <r_qp_CIQPlogS>
    -3.323

> <r_qp_QPlogHERG>
    -3.757

> <r_qp_QPPCaco>
    38.834

> <r_qp_QPlogBB>
    -2.574

> <r_qp_QPPMDCK>
    18.789

> <r_qp_QPlogKp>
    -3.550

> <r_qp_IP(eV)>
     9.845

> <r_qp_EA(eV)>
    -0.616

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.008

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    76.982

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   107.669

> <i_qp_#NandO>
5

> <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>
22

> <r_qp_Jm>
0.000748

$$$$
AN_UY_032
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    1.2430    0.4810   -0.3610 C   0  0  0  0  0  0
    0.0480    1.0960   -0.7260 C   0  0  0  0  0  0
    0.0610    2.0220   -1.2950 H   0  0  0  0  0  0
   -1.1750    0.5230   -0.3600 C   0  0  0  0  0  0
   -1.2140   -0.6700    0.3720 C   0  0  0  0  0  0
   -0.0050   -1.2810    0.7340 C   0  0  0  0  0  0
   -0.0330   -2.4540    1.4540 O   0  0  0  0  0  0
    0.9050   -2.7270    1.6150 H   0  0  0  0  0  0
    1.2170   -0.7020    0.3660 C   0  0  0  0  0  0
   -2.2870    1.2070   -0.7670 O   0  0  0  0  0  0
   -3.5930    0.6950   -0.4300 C   0  0  0  0  0  0
   -4.3300    0.4880   -1.7580 C   0  0  0  0  0  0
   -3.8220   -0.2640   -2.3740 H   0  0  0  0  0  0
   -4.3410    1.4120   -2.3480 H   0  0  0  0  0  0
   -5.3660    0.1640   -1.6070 H   0  0  0  0  0  0
   -4.2900    1.7940    0.3820 C   0  0  0  0  0  0
   -4.3010    2.7410   -0.1700 H   0  0  0  0  0  0
   -3.7520    1.9890    1.3180 H   0  0  0  0  0  0
   -5.3240    1.5290    0.6300 H   0  0  0  0  0  0
   -3.6110   -0.5940    0.3570 C   0  0  0  0  0  0
   -4.5800   -1.0100    0.6240 H   0  0  0  0  0  0
   -2.5040   -1.2370    0.7350 C   0  0  0  0  0  0
   -2.5430   -2.1620    1.3000 H   0  0  0  0  0  0
    2.4890   -1.3300    0.7390 C   0  0  0  0  0  0
    2.4560   -2.3790    1.3790 O   0  0  0  0  0  0
    3.7370   -0.6490    0.3210 C   0  0  0  0  0  0
    5.0740   -1.1860    0.6280 C   0  0  0  0  0  0
    3.5930    0.4830   -0.3840 C   0  0  0  0  0  0
    4.4200    1.0680   -0.7680 H   0  0  0  0  0  0
    2.4110    1.0860   -0.7460 O   0  0  0  0  0  0
    5.3810   -2.5270    0.3520 C   0  0  0  0  0  0
    4.6350   -3.1850   -0.0910 H   0  0  0  0  0  0
    6.6480   -3.0450    0.6390 C   0  0  0  0  0  0
    6.8570   -4.0870    0.4140 H   0  0  0  0  0  0
    7.6120   -2.2200    1.2070 C   0  0  0  0  0  0
    8.8610   -2.6830    1.5040 O   0  0  0  0  0  0
    8.8990   -3.6290    1.2850 H   0  0  0  0  0  0
    7.3280   -0.8900    1.4940 C   0  0  0  0  0  0
    8.0880   -0.2570    1.9430 H   0  0  0  0  0  0
    6.0620   -0.3740    1.2070 C   0  0  0  0  0  0
    5.8550    0.6660    1.4520 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 20  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  1  0  0  0
 16 19  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 27 31  2  0  0  0
 27 40  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
449

> <s_m_entry_name>
CamMedNP_druglike.450

> <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>
   336.343

> <r_qp_dipole>
     2.325

> <r_qp_SASA>
   580.525

> <r_qp_FOSA>
   152.019

> <r_qp_FISA>
   120.048

> <r_qp_PISA>
   308.459

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1015.884

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0053220

> <r_qp_ACxDN^.5/SA>
   0.0064600

> <r_qp_glob>
   0.8418610

> <r_qp_QPpolrz>
    35.521

> <r_qp_QPlogPC16>
    10.883

> <r_qp_QPlogPoct>
    15.281

> <r_qp_QPlogPw>
     8.528

> <r_qp_QPlogPo/w>
     3.613

> <r_qp_QPlogS>
    -5.010

> <r_qp_CIQPlogS>
    -5.678

> <r_qp_QPlogHERG>
    -5.562

> <r_qp_QPPCaco>
   720.259

> <r_qp_QPlogBB>
    -0.747

> <r_qp_QPPMDCK>
   346.986

> <r_qp_QPlogKp>
    -2.357

> <r_qp_IP(eV)>
     8.796

> <r_qp_EA(eV)>
     0.728

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.532

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.501

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.014424

$$$$
ZTF_UY_169
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    1.2060    0.4910   -0.1560 C   0  0  0  0  0  0
    0.0510    1.2010   -0.4720 C   0  0  0  0  0  0
    0.1220    2.2130   -0.8640 H   0  0  0  0  0  0
   -1.2060    0.6140   -0.2870 C   0  0  0  0  0  0
   -1.3170   -0.6880    0.2140 C   0  0  0  0  0  0
   -0.1480   -1.3950    0.5290 C   0  0  0  0  0  0
   -0.2490   -2.6760    1.0220 O   0  0  0  0  0  0
    0.6700   -3.0060    1.1860 H   0  0  0  0  0  0
    1.1070   -0.8010    0.3430 C   0  0  0  0  0  0
    2.3380   -1.5280    0.6720 C   0  0  0  0  0  0
    2.2410   -2.6730    1.1080 O   0  0  0  0  0  0
    3.6250   -0.8250    0.4610 C   0  0  0  0  0  0
    4.9260   -1.4500    0.7500 C   0  0  0  0  0  0
    3.5520    0.4180   -0.0360 C   0  0  0  0  0  0
    4.4160    1.0350   -0.2570 H   0  0  0  0  0  0
    2.4100    1.1140   -0.3570 O   0  0  0  0  0  0
    5.2270   -2.7280    0.2530 C   0  0  0  0  0  0
    4.5010   -3.2700   -0.3500 H   0  0  0  0  0  0
    6.4600   -3.3300    0.5230 C   0  0  0  0  0  0
    6.6640   -4.3190    0.1250 H   0  0  0  0  0  0
    7.3970   -2.6520    1.2950 C   0  0  0  0  0  0
    8.6130   -3.2020    1.5840 O   0  0  0  0  0  0
    8.6470   -4.0930    1.1990 H   0  0  0  0  0  0
    7.1200   -1.3880    1.8010 C   0  0  0  0  0  0
    7.8580   -0.8720    2.4080 H   0  0  0  0  0  0
    5.8870   -0.7880    1.5320 C   0  0  0  0  0  0
    5.6840    0.1960    1.9480 H   0  0  0  0  0  0
   -2.2730    1.3970   -0.6290 O   0  0  0  0  0  0
   -3.6100    0.8860   -0.4440 C   0  0  0  0  0  0
   -4.2920    0.9630   -1.8160 C   0  0  0  0  0  0
   -4.2440    1.9820   -2.2190 H   0  0  0  0  0  0
   -5.3440    0.6600   -1.7700 H   0  0  0  0  0  0
   -3.7800    0.3200   -2.5420 H   0  0  0  0  0  0
   -4.3070    1.8400    0.5330 C   0  0  0  0  0  0
   -3.8070    1.8340    1.5090 H   0  0  0  0  0  0
   -5.3600    1.5770    0.6850 H   0  0  0  0  0  0
   -4.2600    2.8740    0.1710 H   0  0  0  0  0  0
   -3.7070   -0.5260    0.0820 C   0  0  0  0  0  0
   -4.7000   -0.9500    0.2140 H   0  0  0  0  0  0
   -2.6410   -1.2680    0.3910 C   0  0  0  0  0  0
   -2.7370   -2.2800    0.7690 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 17  2  0  0  0
 13 26  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
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 38  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
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
450

> <s_m_entry_name>
CamMedNP_druglike.451

> <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>
   336.343

> <r_qp_dipole>
     2.302

> <r_qp_SASA>
   575.795

> <r_qp_FOSA>
   151.907

> <r_qp_FISA>
   120.073

> <r_qp_PISA>
   303.814

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1014.497

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0052210

> <r_qp_ACxDN^.5/SA>
   0.0065130

> <r_qp_glob>
   0.8480030

> <r_qp_QPpolrz>
    35.421

> <r_qp_QPlogPC16>
    10.854

> <r_qp_QPlogPoct>
    15.258

> <r_qp_QPlogPw>
     8.485

> <r_qp_QPlogPo/w>
     3.601

> <r_qp_QPlogS>
    -4.926

> <r_qp_CIQPlogS>
    -5.678

> <r_qp_QPlogHERG>
    -5.440

> <r_qp_QPPCaco>
   719.854

> <r_qp_QPlogBB>
    -0.731

> <r_qp_QPPMDCK>
   346.775

> <r_qp_QPlogKp>
    -2.374

> <r_qp_IP(eV)>
     8.798

> <r_qp_EA(eV)>
     0.726

> <i_qp_#metab>
2

> <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>
    79.526

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.016849

$$$$
ZTF_UY_233
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    0.8370   -1.0880    0.8360 C   0  0  0  0  0  0
   -0.5510   -0.8850    0.7270 C   0  0  0  0  0  0
   -1.0370   -0.0180   -0.2610 C   0  0  0  0  0  0
   -2.3620    0.2540   -0.4570 O   0  0  0  0  0  0
   -0.1590    0.6380   -1.1280 C   0  0  0  0  0  0
   -0.5440    1.3090   -1.8910 H   0  0  0  0  0  0
    1.2080    0.4300   -1.0120 C   0  0  0  0  0  0
    2.0310    1.0950   -1.8830 O   0  0  0  0  0  0
    2.9610    0.8380   -1.6590 H   0  0  0  0  0  0
    1.7060   -0.4310   -0.0320 C   0  0  0  0  0  0
    3.1510   -0.6500    0.0910 C   0  0  0  0  0  0
    3.9000   -0.0600   -0.6850 O   0  0  0  0  0  0
    3.6150   -1.5700    1.1540 C   0  0  0  0  0  0
    5.0380   -1.8820    1.3660 C   0  0  0  0  0  0
    2.6620   -2.1360    1.9070 C   0  0  0  0  0  0
    2.8600   -2.8430    2.7050 H   0  0  0  0  0  0
    1.3050   -1.9420    1.8070 O   0  0  0  0  0  0
    5.8500   -2.2630    0.2850 C   0  0  0  0  0  0
    5.4360   -2.3300   -0.7190 H   0  0  0  0  0  0
    7.2030   -2.5600    0.4750 C   0  0  0  0  0  0
    7.8060   -2.8510   -0.3800 H   0  0  0  0  0  0
    7.7500   -2.4750    1.7510 C   0  0  0  0  0  0
    9.0650   -2.7550    1.9830 O   0  0  0  0  0  0
    9.4890   -2.9660    1.1350 H   0  0  0  0  0  0
    6.9660   -2.0960    2.8350 C   0  0  0  0  0  0
    7.4060   -2.0270    3.8260 H   0  0  0  0  0  0
    5.6150   -1.7980    2.6430 C   0  0  0  0  0  0
    5.0240   -1.4900    3.5030 H   0  0  0  0  0  0
   -1.5010   -1.5500    1.6100 C   0  0  0  0  0  0
   -1.1470   -2.2260    2.3810 H   0  0  0  0  0  0
   -2.8030   -1.3070    1.4450 C   0  0  0  0  0  0
   -3.5190   -1.7990    2.0990 H   0  0  0  0  0  0
   -3.3460   -0.3750    0.3880 C   0  0  0  0  0  0
   -4.2800   -1.1570   -0.5450 C   0  0  0  0  0  0
   -3.7320   -1.9460   -1.0730 H   0  0  0  0  0  0
   -4.6970   -0.5020   -1.3190 H   0  0  0  0  0  0
   -5.1110   -1.6200   -0.0020 H   0  0  0  0  0  0
   -4.1240    0.7600    1.0650 C   0  0  0  0  0  0
   -4.5380    1.4480    0.3190 H   0  0  0  0  0  0
   -3.4640    1.3590    1.7030 H   0  0  0  0  0  0
   -4.9490    0.3830    1.6800 H   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 29  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  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  2  0  0  0
 14 18  2  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 17  1  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
 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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
M  END
> <s_m_entry_id>
451

> <s_m_entry_name>
CamMedNP_druglike.452

> <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>
   336.343

> <r_qp_dipole>
     4.936

> <r_qp_SASA>
   597.547

> <r_qp_FOSA>
   151.906

> <r_qp_FISA>
   128.437

> <r_qp_PISA>
   317.204

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1029.242

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0236720

> <r_qp_ACxDN^.5/SA>
   0.0062760

> <r_qp_glob>
   0.8250320

> <r_qp_QPpolrz>
    36.139

> <r_qp_QPlogPC16>
    11.098

> <r_qp_QPlogPoct>
    15.750

> <r_qp_QPlogPw>
     8.685

> <r_qp_QPlogPo/w>
     3.645

> <r_qp_QPlogS>
    -5.315

> <r_qp_CIQPlogS>
    -5.678

> <r_qp_QPlogHERG>
    -5.876

> <r_qp_QPPCaco>
   599.691

> <r_qp_QPlogBB>
    -0.875

> <r_qp_QPPMDCK>
   284.653

> <r_qp_QPlogKp>
    -2.481

> <r_qp_IP(eV)>
     8.788

> <r_qp_EA(eV)>
     0.765

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.563

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.881

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.005384

$$$$
ZTF_UY_177
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.4480    0.6970   -0.0370 C   0  0  0  0  0  0
    0.3100    1.4690    0.1900 C   0  0  0  0  0  0
    0.3940    2.5510    0.2090 H   0  0  0  0  0  0
   -0.9130    0.8340    0.3930 C   0  0  0  0  0  0
   -2.0550    1.5470    0.6180 O   0  0  0  0  0  0
   -1.8410    2.4950    0.6070 H   0  0  0  0  0  0
   -1.0140   -0.5550    0.3720 C   0  0  0  0  0  0
   -1.9770   -1.0320    0.5290 H   0  0  0  0  0  0
    0.1230   -1.3310    0.1460 C   0  0  0  0  0  0
    0.0380   -2.4150    0.1200 H   0  0  0  0  0  0
    1.3580   -0.7080   -0.0500 C   0  0  0  0  0  0
    2.6060   -1.4730   -0.3630 C   0  0  1  0  0  0
    2.6570   -1.4970   -1.4670 H   0  0  0  0  0  0
    3.8050   -0.7220    0.2270 C   0  0  2  0  0  0
    3.7540   -0.5620    1.6530 O   0  0  0  0  0  0
    3.0520    0.0790    1.8620 H   0  0  0  0  0  0
    3.8390    0.6350   -0.4500 C   0  0  0  0  0  0
    3.9660    0.5570   -1.5370 H   0  0  0  0  0  0
    4.6700    1.2360   -0.0640 H   0  0  0  0  0  0
    2.6290    1.3890   -0.1900 O   0  0  0  0  0  0
    2.7240   -2.8470    0.0600 O   0  0  0  0  0  0
    4.1020   -3.0170   -0.0330 C   0  0  0  0  0  0
    4.7940   -1.7980   -0.0150 C   0  0  0  0  0  0
    4.7440   -4.2440   -0.1400 C   0  0  0  0  0  0
    3.9540   -5.5280   -0.1580 C   0  0  0  0  0  0
    3.5090   -5.9110   -1.5440 C   0  0  0  0  0  0
    2.7780   -5.2240   -1.9720 H   0  0  0  0  0  0
    3.8840   -6.9760   -2.2810 C   0  0  0  0  0  0
    4.8760   -8.0230   -1.8560 C   0  0  0  0  0  0
    5.2890   -7.8600   -0.8590 H   0  0  0  0  0  0
    5.7180   -8.0470   -2.5560 H   0  0  0  0  0  0
    4.4020   -9.0100   -1.8540 H   0  0  0  0  0  0
    3.3120   -7.1920   -3.6570 C   0  0  0  0  0  0
    2.7890   -8.1530   -3.7040 H   0  0  0  0  0  0
    4.1120   -7.1950   -4.4040 H   0  0  0  0  0  0
    2.5970   -6.4120   -3.9400 H   0  0  0  0  0  0
    3.0580   -5.4130    0.4670 H   0  0  0  0  0  0
    4.5210   -6.3210    0.3390 H   0  0  0  0  0  0
    6.1480   -4.2150   -0.2750 C   0  0  0  0  0  0
    6.7580   -5.4390   -0.3990 O   0  0  0  0  0  0
    8.1520   -5.4550   -0.6720 C   0  0  0  0  0  0
    8.4520   -6.4980   -0.8100 H   0  0  0  0  0  0
    8.7230   -5.0550    0.1720 H   0  0  0  0  0  0
    8.3830   -4.9180   -1.5980 H   0  0  0  0  0  0
    7.9240   -2.9440   -0.3470 H   0  0  0  0  0  0
    6.8420   -2.9830   -0.2650 C   0  0  0  0  0  0
    6.1660   -1.7640   -0.1260 C   0  0  0  0  0  0
    6.7160   -0.8300   -0.0840 H   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  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
 12 14  1  0  0  0
 12 21  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 23  1  0  0  0
 15 16  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
 22 24  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 39  2  0  0  0
 25 26  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 46 47  2  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
452

> <s_m_entry_name>
CamMedNP_druglike.453

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   354.402

> <r_qp_dipole>
     4.087

> <r_qp_SASA>
   615.497

> <r_qp_FOSA>
   321.340

> <r_qp_FISA>
    90.887

> <r_qp_PISA>
   203.270

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1110.893

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0150370

> <r_qp_ACxDN^.5/SA>
   0.0086160

> <r_qp_glob>
   0.8427930

> <r_qp_QPpolrz>
    37.035

> <r_qp_QPlogPC16>
    11.070

> <r_qp_QPlogPoct>
    17.048

> <r_qp_QPlogPw>
     8.721

> <r_qp_QPlogPo/w>
     4.108

> <r_qp_QPlogS>
    -5.161

> <r_qp_CIQPlogS>
    -5.639

> <r_qp_QPlogHERG>
    -5.045

> <r_qp_QPPCaco>
  1361.499

> <r_qp_QPlogBB>
    -0.591

> <r_qp_QPPMDCK>
   690.569

> <r_qp_QPlogKp>
    -1.998

> <r_qp_IP(eV)>
     9.066

> <r_qp_EA(eV)>
    -0.080

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.632

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.753

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.024525

$$$$
PTA_UDS_297
                    3D
 Structure written by MMmdl.
 38 39  0  0  1  0            999 V2000
    1.1620    0.6440    0.0820 C   0  0  0  0  0  0
    2.3780    1.2810    0.0780 O   0  0  0  0  0  0
    2.1650    2.2350    0.1340 H   0  0  0  0  0  0
   -0.0040    1.4230    0.1110 C   0  0  0  0  0  0
    0.2550    2.7700    0.1580 O   0  0  0  0  0  0
   -0.8450    3.6640    0.2590 C   0  0  0  0  0  0
   -0.4380    4.6780    0.3280 H   0  0  0  0  0  0
   -1.4230    3.4850    1.1710 H   0  0  0  0  0  0
   -1.4680    3.6270   -0.6390 H   0  0  0  0  0  0
   -1.2380    0.7660    0.0830 C   0  0  0  0  0  0
   -2.4120    1.4680    0.1010 O   0  0  0  0  0  0
   -3.1670    0.8570    0.0830 H   0  0  0  0  0  0
   -1.3010   -0.6370    0.0270 C   0  0  0  0  0  0
   -2.2740   -1.1160   -0.0020 H   0  0  0  0  0  0
   -0.1320   -1.4060    0.0040 C   0  0  0  0  0  0
   -0.0920   -2.7740   -0.0620 O   0  0  0  0  0  0
   -1.3280   -3.4760   -0.0300 C   0  0  0  0  0  0
   -1.1040   -4.5470   -0.0550 H   0  0  0  0  0  0
   -1.9360   -3.2430   -0.9100 H   0  0  0  0  0  0
   -1.8740   -3.2720    0.8970 H   0  0  0  0  0  0
    1.1020   -0.7480    0.0380 C   0  0  0  0  0  0
    2.3490   -1.5220    0.0490 C   0  0  0  0  0  0
    2.8180   -2.0000   -1.2710 C   0  0  0  0  0  0
    2.2260   -1.7450   -2.1430 H   0  0  0  0  0  0
    3.9470   -2.7100   -1.3490 C   0  0  0  0  0  0
    4.5310   -2.9220   -0.4560 H   0  0  0  0  0  0
    4.4960   -3.2180   -2.6100 C   0  0  0  0  0  0
    2.9290   -1.7450    1.1050 O   0  0  0  0  0  0
    5.8820   -3.1740   -2.8110 C   0  0  0  0  0  0
    6.5350   -2.7440   -2.0540 H   0  0  0  0  0  0
    6.4450   -3.6680   -3.9890 C   0  0  0  0  0  0
    7.5210   -3.6230   -4.1380 H   0  0  0  0  0  0
    5.6280   -4.2220   -4.9730 C   0  0  0  0  0  0
    6.0660   -4.6080   -5.8890 H   0  0  0  0  0  0
    4.2500   -4.2900   -4.7770 C   0  0  0  0  0  0
    3.6150   -4.7340   -5.5390 H   0  0  0  0  0  0
    3.6860   -3.7940   -3.5990 C   0  0  0  0  0  0
    2.6110   -3.8760   -3.4590 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  4  5  1  0  0  0
  4 10  1  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 13  2  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 21  2  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
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 28  2  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 29  2  0  0  0
 27 37  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
453

> <s_m_entry_name>
CamMedNP_druglike.454

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   300.310

> <r_qp_dipole>
     6.404

> <r_qp_SASA>
   581.575

> <r_qp_FOSA>
   204.409

> <r_qp_FISA>
   113.534

> <r_qp_PISA>
   263.632

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   985.156

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0416340

> <r_qp_ACxDN^.5/SA>
   0.0068780

> <r_qp_glob>
   0.8233080

> <r_qp_QPpolrz>
    30.653

> <r_qp_QPlogPC16>
    10.175

> <r_qp_QPlogPoct>
    13.866

> <r_qp_QPlogPw>
     7.324

> <r_qp_QPlogPo/w>
     3.302

> <r_qp_QPlogS>
    -4.127

> <r_qp_CIQPlogS>
    -4.435

> <r_qp_QPlogHERG>
    -5.648

> <r_qp_QPPCaco>
   830.336

> <r_qp_QPlogBB>
    -1.035

> <r_qp_QPPMDCK>
   404.644

> <r_qp_QPlogKp>
    -1.915

> <r_qp_IP(eV)>
     8.781

> <r_qp_EA(eV)>
     0.321

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.182

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.770

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.272424

$$$$
AN_UY_112D
                    3D
 Structure written by MMmdl.
 37 40  0  0  1  0            999 V2000
    1.4010    0.6840   -0.0930 C   0  0  0  0  0  0
    0.2280    1.4350   -0.1960 C   0  0  0  0  0  0
    0.2670    2.7710   -0.4830 O   0  0  0  0  0  0
    1.2040    3.0150   -0.5820 H   0  0  0  0  0  0
   -1.0200    0.8480   -0.0090 C   0  0  0  0  0  0
   -1.9220    1.4460   -0.0920 H   0  0  0  0  0  0
   -1.1010   -0.5130    0.2860 C   0  0  0  0  0  0
   -2.0720   -0.9800    0.4340 H   0  0  0  0  0  0
    0.0650   -1.2740    0.3920 C   0  0  0  0  0  0
   -0.0040   -2.3350    0.6220 H   0  0  0  0  0  0
    1.3120   -0.6680    0.2010 C   0  0  0  0  0  0
    2.5490   -1.4470    0.3060 C   0  0  0  0  0  0
    2.4780   -2.6420    0.5670 O   0  0  0  0  0  0
    3.8200   -0.7350    0.0900 C   0  0  0  0  0  0
    3.7650    0.6370   -0.2000 C   0  0  0  0  0  0
    2.5840    1.3420   -0.2920 O   0  0  0  0  0  0
    5.0640   -1.3710    0.1630 C   0  0  0  0  0  0
    5.1590   -2.7050    0.4430 O   0  0  0  0  0  0
    6.0900   -2.9810    0.4550 H   0  0  0  0  0  0
    6.2380   -0.6500   -0.0500 C   0  0  0  0  0  0
    7.2110   -1.1310    0.0030 H   0  0  0  0  0  0
    6.1810    0.7140   -0.3390 C   0  0  0  0  0  0
    4.9500    1.3700   -0.4170 C   0  0  0  0  0  0
    7.3910    1.3190   -0.5290 O   0  0  0  0  0  0
    7.4370    2.7270   -0.8340 C   0  0  0  0  0  0
    8.1560    2.8540   -2.1830 C   0  0  0  0  0  0
    9.1360    2.3650   -2.1500 H   0  0  0  0  0  0
    8.3030    3.9000   -2.4730 H   0  0  0  0  0  0
    7.5880    2.3540   -2.9770 H   0  0  0  0  0  0
    8.2820    3.3800    0.2660 C   0  0  0  0  0  0
    7.8060    3.2620    1.2470 H   0  0  0  0  0  0
    8.4360    4.4500    0.0850 H   0  0  0  0  0  0
    9.2640    2.8990    0.3410 H   0  0  0  0  0  0
    6.0990    3.4210   -0.9140 C   0  0  0  0  0  0
    6.0960    4.4840   -1.1420 H   0  0  0  0  0  0
    4.9350    2.7970   -0.7210 C   0  0  0  0  0  0
    3.9970    3.3340   -0.7880 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 16  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
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 23  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  2  0  0  0
 22 24  1  0  0  0
 23 36  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 34  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
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
454

> <s_m_entry_name>
CamMedNP_druglike.455

> <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>
   310.306

> <r_qp_dipole>
     4.607

> <r_qp_SASA>
   538.434

> <r_qp_FOSA>
   152.058

> <r_qp_FISA>
   129.152

> <r_qp_PISA>
   257.224

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   933.539

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0227350

> <r_qp_ACxDN^.5/SA>
   0.0069650

> <r_qp_glob>
   0.8579350

> <r_qp_QPpolrz>
    32.379

> <r_qp_QPlogPC16>
     9.839

> <r_qp_QPlogPoct>
    14.447

> <r_qp_QPlogPw>
     8.360

> <r_qp_QPlogPo/w>
     2.976

> <r_qp_QPlogS>
    -4.426

> <r_qp_CIQPlogS>
    -5.028

> <r_qp_QPlogHERG>
    -5.057

> <r_qp_QPPCaco>
   590.410

> <r_qp_QPlogBB>
    -0.727

> <r_qp_QPPMDCK>
   279.894

> <r_qp_QPlogKp>
    -2.802

> <r_qp_IP(eV)>
     8.907

> <r_qp_EA(eV)>
     0.698

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.357

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.967

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.768

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.018372

$$$$
JW_UY_075
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
    1.3650    0.6680    0.3510 C   0  0  0  0  0  0
    2.1040    0.9360    1.1140 H   0  0  0  0  0  0
    1.6830    1.1230   -0.5950 H   0  0  0  0  0  0
    0.0120    1.2200    0.7760 C   0  0  0  0  0  0
    0.0170    2.3140    0.7080 H   0  0  0  0  0  0
   -0.1410    0.9650    1.8340 H   0  0  0  0  0  0
   -1.1250    0.6120   -0.0560 C   0  0  0  0  0  0
   -1.0580    1.0110   -1.5390 C   0  0  0  0  0  0
   -0.1620    0.6190   -2.0300 H   0  0  0  0  0  0
   -1.0690    2.0990   -1.6610 H   0  0  0  0  0  0
   -1.9080    0.5920   -2.0900 H   0  0  0  0  0  0
   -2.4680    1.0880    0.5160 C   0  0  0  0  0  0
   -2.5820    0.7720    1.5600 H   0  0  0  0  0  0
   -3.3070    0.6440   -0.0320 H   0  0  0  0  0  0
   -2.5640    2.1780    0.4720 H   0  0  0  0  0  0
   -1.1410   -0.8230    0.0440 O   0  0  0  0  0  0
    0.0680   -1.4650    0.0360 C   0  0  0  0  0  0
    1.3010   -0.8250    0.1790 C   0  0  0  0  0  0
    0.0060   -2.8500   -0.1110 C   0  0  0  0  0  0
   -0.9690   -3.3210   -0.2050 H   0  0  0  0  0  0
    1.1780   -3.6090   -0.1460 C   0  0  0  0  0  0
    1.0730   -4.9630   -0.2920 O   0  0  0  0  0  0
    0.1400   -5.2220   -0.3600 H   0  0  0  0  0  0
    2.4260   -2.9880   -0.0340 C   0  0  0  0  0  0
    2.4780   -1.5970    0.1260 C   0  0  0  0  0  0
    3.7000   -3.7360   -0.0790 C   0  0  0  0  0  0
    3.7450   -4.9510   -0.2300 O   0  0  0  0  0  0
    4.9550   -2.9490    0.0600 C   0  0  0  0  0  0
    6.2890   -3.5760    0.0660 C   0  0  0  0  0  0
    4.8310   -1.6260    0.2130 C   0  0  0  0  0  0
    5.6670   -0.9490    0.3440 H   0  0  0  0  0  0
    3.6640   -0.9120    0.2410 O   0  0  0  0  0  0
    6.5640   -4.6500    0.9270 C   0  0  0  0  0  0
    5.7910   -5.0350    1.5900 H   0  0  0  0  0  0
    7.8270   -5.2480    0.9440 C   0  0  0  0  0  0
    8.0090   -6.0780    1.6200 H   0  0  0  0  0  0
    8.8210   -4.7720    0.0960 C   0  0  0  0  0  0
   10.0680   -5.3260    0.0800 O   0  0  0  0  0  0
   10.0790   -6.0760    0.6970 H   0  0  0  0  0  0
    8.5700   -3.7130   -0.7680 C   0  0  0  0  0  0
    9.3520   -3.3550   -1.4310 H   0  0  0  0  0  0
    7.3070   -3.1170   -0.7860 C   0  0  0  0  0  0
    7.1250   -2.2980   -1.4790 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 18  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 12  1  0  0  0
  7 16  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
 12 15  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 32  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 29 33  2  0  0  0
 29 42  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
455

> <s_m_entry_name>
CamMedNP_druglike.456

> <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>
   338.359

> <r_qp_dipole>
     5.594

> <r_qp_SASA>
   596.869

> <r_qp_FOSA>
   214.425

> <r_qp_FISA>
   130.852

> <r_qp_PISA>
   251.591

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1040.638

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0300710

> <r_qp_ACxDN^.5/SA>
   0.0062830

> <r_qp_glob>
   0.8320560

> <r_qp_QPpolrz>
    35.969

> <r_qp_QPlogPC16>
    10.777

> <r_qp_QPlogPoct>
    15.711

> <r_qp_QPlogPw>
     8.254

> <r_qp_QPlogPo/w>
     3.626

> <r_qp_QPlogS>
    -5.302

> <r_qp_CIQPlogS>
    -5.589

> <r_qp_QPlogHERG>
    -5.449

> <r_qp_QPPCaco>
   568.887

> <r_qp_QPlogBB>
    -0.877

> <r_qp_QPPMDCK>
   268.882

> <r_qp_QPlogKp>
    -2.757

> <r_qp_IP(eV)>
     8.808

> <r_qp_EA(eV)>
     0.358

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.596

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.295

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.002952

$$$$
ZTF_UY_043_1
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
    3.6140    0.1780   -2.2310 C   0  0  0  0  0  0
    4.1170   -1.0690   -2.6280 C   0  0  0  0  0  0
    3.8730   -1.9570   -2.0450 H   0  0  0  0  0  0
    4.9270   -1.2050   -3.7720 C   0  0  0  0  0  0
    5.4490   -2.5790   -4.1420 C   0  0  0  0  0  0
    6.7780   -2.8790   -3.5020 C   0  0  0  0  0  0
    6.7370   -2.9430   -2.4150 H   0  0  0  0  0  0
    7.9680   -3.0850   -4.1020 C   0  0  0  0  0  0
    9.1950   -3.3860   -3.2810 C   0  0  0  0  0  0
    8.9830   -3.4120   -2.2070 H   0  0  0  0  0  0
    9.9600   -2.6200   -3.4490 H   0  0  0  0  0  0
    9.6090   -4.3600   -3.5610 H   0  0  0  0  0  0
    8.2170   -3.0350   -5.5840 C   0  0  0  0  0  0
    7.3260   -2.8140   -6.1730 H   0  0  0  0  0  0
    8.6060   -3.9980   -5.9310 H   0  0  0  0  0  0
    8.9580   -2.2620   -5.8140 H   0  0  0  0  0  0
    5.4610   -2.6910   -5.2300 H   0  0  0  0  0  0
    4.7320   -3.3380   -3.8030 H   0  0  0  0  0  0
    5.2550   -0.0630   -4.5250 C   0  0  0  0  0  0
    6.0550   -0.2750   -5.6180 O   0  0  0  0  0  0
    6.5300    0.8640   -6.3230 C   0  0  0  0  0  0
    7.0990    1.5300   -5.6660 H   0  0  0  0  0  0
    5.7060    1.3960   -6.8100 H   0  0  0  0  0  0
    7.2070    0.5120   -7.1070 H   0  0  0  0  0  0
    4.7510    1.1850   -4.1420 C   0  0  0  0  0  0
    4.9780    2.0750   -4.7170 H   0  0  0  0  0  0
    3.9380    1.2970   -3.0090 C   0  0  0  0  0  0
    3.4380    2.5250   -2.6570 O   0  0  0  0  0  0
    3.6890    3.1820   -3.3280 H   0  0  0  0  0  0
    1.2590    0.4990    1.3400 C   0  0  0  0  0  0
    0.5630    0.6770    2.5370 C   0  0  0  0  0  0
    0.9340    1.3850    3.2720 H   0  0  0  0  0  0
   -0.5970   -0.0590    2.7640 C   0  0  0  0  0  0
   -1.3140    0.0800    3.9160 O   0  0  0  0  0  0
   -0.8800    0.7410    4.4800 H   0  0  0  0  0  0
   -1.0660   -0.9670    1.8160 C   0  0  0  0  0  0
   -1.9720   -1.5340    2.0100 H   0  0  0  0  0  0
   -0.3690   -1.1420    0.6200 C   0  0  0  0  0  0
   -0.7350   -1.8490   -0.1200 H   0  0  0  0  0  0
    1.5460   -0.5710   -0.8630 C   0  0  0  0  0  0
    0.7940   -0.4050    0.3870 C   0  0  0  0  0  0
    2.7650    0.2610   -1.0280 C   0  0  0  0  0  0
    3.0860    1.0770   -0.0150 C   0  0  0  0  0  0
    3.9560    1.7230   -0.0150 H   0  0  0  0  0  0
    2.3970    1.2420    1.1620 O   0  0  0  0  0  0
    1.1690   -1.3670   -1.7160 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 19  2  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  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  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 30 31  2  0  0  0
 30 41  1  0  0  0
 30 45  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 36  2  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 41  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 46  2  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
M  END
> <s_m_entry_id>
456

> <s_m_entry_name>
CamMedNP_druglike.457

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   352.386

> <r_qp_dipole>
     5.262

> <r_qp_SASA>
   633.804

> <r_qp_FOSA>
   272.328

> <r_qp_FISA>
   132.364

> <r_qp_PISA>
   229.112

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1121.121

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0246960

> <r_qp_ACxDN^.5/SA>
   0.0105990

> <r_qp_glob>
   0.8234650

> <r_qp_QPpolrz>
    37.049

> <r_qp_QPlogPC16>
    11.622

> <r_qp_QPlogPoct>
    17.870

> <r_qp_QPlogPw>
     9.988

> <r_qp_QPlogPo/w>
     3.519

> <r_qp_QPlogS>
    -5.020

> <r_qp_CIQPlogS>
    -5.368

> <r_qp_QPlogHERG>
    -5.481

> <r_qp_QPPCaco>
   550.421

> <r_qp_QPlogBB>
    -1.099

> <r_qp_QPPMDCK>
   259.461

> <r_qp_QPlogKp>
    -2.576

> <r_qp_IP(eV)>
     8.668

> <r_qp_EA(eV)>
     0.452

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.437

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.601

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.214

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.008935

$$$$
ETS_UY_053
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.1650    0.3280   -0.1760 C   0  0  0  0  0  0
   -0.0850    0.9490   -0.2620 C   0  0  0  0  0  0
   -0.1520    2.0340   -0.2210 H   0  0  0  0  0  0
   -1.2500    0.1940   -0.4000 C   0  0  0  0  0  0
   -2.3990    0.9300   -0.4750 O   0  0  0  0  0  0
   -3.6320    0.2190   -0.5910 C   0  0  0  0  0  0
   -4.7250    1.2410   -0.6970 C   0  0  0  0  0  0
   -4.5430    1.9860   -1.4720 H   0  0  0  0  0  0
   -5.8540    1.3430    0.0300 C   0  0  0  0  0  0
   -6.8260    2.4660   -0.2240 C   0  0  0  0  0  0
   -6.4900    3.1370   -1.0220 H   0  0  0  0  0  0
   -6.9550    3.0680    0.6820 H   0  0  0  0  0  0
   -7.8020    2.0650   -0.5170 H   0  0  0  0  0  0
   -6.2740    0.4040    1.1280 C   0  0  0  0  0  0
   -5.6030   -0.4460    1.2580 H   0  0  0  0  0  0
   -7.2690   -0.0020    0.9130 H   0  0  0  0  0  0
   -6.3210    0.9400    2.0820 H   0  0  0  0  0  0
   -3.7600   -0.4340    0.2760 H   0  0  0  0  0  0
   -3.6340   -0.3780   -1.5100 H   0  0  0  0  0  0
   -1.1540   -1.1960   -0.4540 C   0  0  0  0  0  0
   -2.0410   -1.8100   -0.5670 H   0  0  0  0  0  0
    0.1000   -1.8180   -0.3670 C   0  0  0  0  0  0
    0.1550   -3.1820   -0.4340 O   0  0  0  0  0  0
   -0.7360   -3.5590   -0.5110 H   0  0  0  0  0  0
    2.6190   -1.6480   -0.1140 C   0  0  0  0  0  0
    3.7680   -0.7210   -0.0670 C   0  0  0  0  0  0
    3.4930    0.6450   -0.0270 C   0  0  0  0  0  0
    1.2690   -1.0590   -0.2240 C   0  0  0  0  0  0
    2.2310    1.1790   -0.0430 O   0  0  0  0  0  0
    2.7790   -2.8600   -0.0470 O   0  0  0  0  0  0
    5.1030   -1.1430   -0.0590 C   0  0  0  0  0  0
    5.4240   -2.4700   -0.1210 O   0  0  0  0  0  0
    6.3860   -2.5840   -0.0810 H   0  0  0  0  0  0
    6.1450   -0.2080    0.0010 C   0  0  0  0  0  0
    7.1820   -0.5370   -0.0010 H   0  0  0  0  0  0
    5.8650    1.1610    0.0630 C   0  0  0  0  0  0
    6.9780    2.1660    0.0930 C   0  0  0  0  0  0
    7.8530    1.7650    0.6160 H   0  0  0  0  0  0
    6.6710    3.0730    0.6240 H   0  0  0  0  0  0
    7.2670    2.4340   -0.9280 H   0  0  0  0  0  0
    4.5330    1.5800    0.0350 C   0  0  0  0  0  0
    4.2940    2.6410    0.0610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 20  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 14  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
 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
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 30  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 29  1  0  0  0
 27 41  1  0  0  0
 31 32  1  0  0  0
 31 34  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 41  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
457

> <s_m_entry_name>
CamMedNP_druglike.458

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.348

> <r_qp_dipole>
     3.107

> <r_qp_SASA>
   615.284

> <r_qp_FOSA>
   295.725

> <r_qp_FISA>
   122.157

> <r_qp_PISA>
   197.402

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1050.161

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0091920

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8120690

> <r_qp_QPpolrz>
    34.548

> <r_qp_QPlogPC16>
    10.173

> <r_qp_QPlogPoct>
    12.665

> <r_qp_QPlogPw>
     4.979

> <r_qp_QPlogPo/w>
     4.193

> <r_qp_QPlogS>
    -5.623

> <r_qp_CIQPlogS>
    -5.567

> <r_qp_QPlogHERG>
    -5.514

> <r_qp_QPPCaco>
   687.833

> <r_qp_QPlogBB>
    -0.973

> <r_qp_QPPMDCK>
   330.133

> <r_qp_QPlogKp>
    -2.595

> <r_qp_IP(eV)>
     9.022

> <r_qp_EA(eV)>
     0.396

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.719

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.304

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.001974

$$$$
SE_UB_17_37R
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
   -3.2420   -1.5430   -1.4760 C   0  0  0  0  0  0
   -1.9590   -0.9980   -1.4110 C   0  0  0  0  0  0
   -1.7160    0.1840   -0.6870 C   0  0  0  0  0  0
   -2.7880    0.8160   -0.0240 C   0  0  0  0  0  0
   -4.0700    0.2540   -0.0840 C   0  0  0  0  0  0
   -4.2880   -0.9110   -0.8120 C   0  0  0  0  0  0
   -0.3110    0.7770   -0.6490 C   0  0  2  0  0  0
    0.3460   -0.0670   -0.3910 H   0  0  0  0  0  0
   -1.2180    2.7330    0.4750 C   0  0  0  0  0  0
   -2.5530    2.0570    0.7980 C   0  0  0  0  0  0
   -0.1190    1.7650    0.4330 N   0  0  0  0  0  0
   -5.5570   -1.4120   -0.8470 O   0  0  0  0  0  0
   -3.4030   -2.4550   -2.0430 H   0  0  0  0  0  0
   -1.1460   -1.4970   -1.9330 H   0  0  0  0  0  0
   -4.9030    0.7220    0.4340 H   0  0  0  0  0  0
    0.1970    1.3190   -1.9860 C   0  0  0  0  0  0
   -1.0010    3.4830    1.2440 H   0  0  0  0  0  0
   -1.2840    3.2830   -0.4710 H   0  0  0  0  0  0
   -2.5710    1.7710    1.8580 H   0  0  0  0  0  0
   -3.3640    2.7760    0.6310 H   0  0  0  0  0  0
   -0.1060    1.2570    1.3180 H   0  0  0  0  0  0
   -5.5720   -2.1640   -1.4620 H   0  0  0  0  0  0
    1.5760    1.2680   -2.2630 C   0  0  0  0  0  0
    2.2630    0.8480   -1.5300 H   0  0  0  0  0  0
    2.0920    1.7590   -3.4650 C   0  0  0  0  0  0
    3.1620    1.7060   -3.6560 H   0  0  0  0  0  0
    1.2410    2.3200   -4.4150 C   0  0  0  0  0  0
    1.6630    2.6980   -5.3440 H   0  0  0  0  0  0
   -0.1300    2.3910   -4.1470 C   0  0  0  0  0  0
   -0.6550    1.9000   -2.9420 C   0  0  0  0  0  0
   -1.7220    1.9700   -2.7410 H   0  0  0  0  0  0
   -1.0290    2.9900   -5.1370 N   0  3  0  0  0  0
   -0.5420    3.3340   -6.2240 O   0  0  0  0  0  0
   -2.2230    3.1180   -4.8320 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 30  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
 27 29  1  0  0  0
 29 30  2  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 33  2  0  0  0
 32 34  2  0  0  0
M  CHG  1  32   1
M  END
> <s_m_entry_id>
458

> <s_m_entry_name>
CamMedNP_druglike.459

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   270.287

> <r_qp_dipole>
     7.541

> <r_qp_SASA>
   502.136

> <r_qp_FOSA>
    99.785

> <r_qp_FISA>
   173.642

> <r_qp_PISA>
   228.709

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   863.504

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0658560

> <r_qp_ACxDN^.5/SA>
   0.0091530

> <r_qp_glob>
   0.8733470

> <r_qp_QPpolrz>
    29.303

> <r_qp_QPlogPC16>
     9.566

> <r_qp_QPlogPoct>
    15.349

> <r_qp_QPlogPw>
     9.354

> <r_qp_QPlogPo/w>
     1.691

> <r_qp_QPlogS>
    -2.598

> <r_qp_CIQPlogS>
    -3.027

> <r_qp_QPlogHERG>
    -5.398

> <r_qp_QPPCaco>
    55.738

> <r_qp_QPlogBB>
    -0.676

> <r_qp_QPPMDCK>
    24.153

> <r_qp_QPlogKp>
    -5.785

> <r_qp_IP(eV)>
     9.353

> <r_qp_EA(eV)>
     1.127

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.198

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    68.100

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.808

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.001121

$$$$
UB_MBA_64
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
    1.6930   -4.3840    0.9950 C   0  0  0  0  0  0
    2.6880   -3.9530    0.9830 H   0  0  0  0  0  0
    0.5490   -3.6220    0.8320 C   0  0  0  0  0  0
    0.5050   -2.2680    0.6070 O   0  0  0  0  0  0
    1.7480   -1.5750    0.6420 C   0  0  0  0  0  0
    1.5410   -0.5120    0.4880 H   0  0  0  0  0  0
    2.4060   -1.9070   -0.1670 H   0  0  0  0  0  0
    2.2330   -1.6820    1.6180 H   0  0  0  0  0  0
   -0.7160   -4.2470    0.8420 C   0  0  0  0  0  0
   -1.7570   -3.4440    0.4370 O   0  0  0  0  0  0
   -1.3700   -2.5510    0.3370 H   0  0  0  0  0  0
   -0.9030   -5.6190    1.1060 C   0  0  0  0  0  0
    0.2910   -6.3760    1.0910 C   0  0  0  0  0  0
    1.5630   -5.7630    1.0740 C   0  0  0  0  0  0
    2.4670   -6.3710    1.0810 H   0  0  0  0  0  0
   -2.2280   -6.3170    1.2760 C   0  0  0  0  0  0
   -2.2700   -7.7410    1.1840 C   0  0  0  0  0  0
   -0.9960   -8.5420    1.4250 C   0  0  2  0  0  0
    0.2520   -7.8660    0.8740 C   0  0  0  0  0  0
    0.3250   -8.0360   -0.2100 H   0  0  0  0  0  0
    1.1400   -8.3130    1.3360 H   0  0  0  0  0  0
   -3.4980   -8.4350    1.0960 C   0  0  0  0  0  0
   -3.5490   -9.9190    0.8460 C   0  0  0  0  0  0
   -4.4500  -10.3500    1.2970 H   0  0  0  0  0  0
   -2.3390  -10.6480    1.4040 C   0  0  0  0  0  0
   -2.3350  -11.6880    1.0600 H   0  0  0  0  0  0
   -2.3110  -10.6280    2.5000 H   0  0  0  0  0  0
   -1.0750   -9.9860    0.9030 N   0  3  2  0  0  0
   -1.1430   -9.9360   -0.1230 H   0  0  0  0  0  0
   -0.8920   -8.6340    2.5160 H   0  0  0  0  0  0
   -3.6160  -10.0810   -0.2370 H   0  0  0  0  0  0
    0.1260  -10.8360    1.2320 C   0  0  0  0  0  0
    0.9890  -10.4430    0.6900 H   0  0  0  0  0  0
   -0.0710  -11.8560    0.8880 H   0  0  0  0  0  0
    0.2860  -10.8130    2.3130 H   0  0  0  0  0  0
   -3.4610   -5.6710    1.5820 C   0  0  0  0  0  0
   -3.4170   -4.4040    2.1210 O   0  0  0  0  0  0
   -4.3870   -3.4840    1.6160 C   0  0  0  0  0  0
   -3.9430   -2.4840    1.6410 H   0  0  0  0  0  0
   -5.2610   -3.4580    2.2720 H   0  0  0  0  0  0
   -4.6740   -3.6980    0.5800 H   0  0  0  0  0  0
   -4.6720   -6.3890    1.5490 C   0  0  0  0  0  0
   -5.8750   -5.7940    1.8330 O   0  0  0  0  0  0
   -6.2670   -6.0750    3.1790 C   0  0  0  0  0  0
   -6.5310   -7.1310    3.3000 H   0  0  0  0  0  0
   -7.1560   -5.4770    3.4000 H   0  0  0  0  0  0
   -5.4830   -5.7940    3.8920 H   0  0  0  0  0  0
   -4.6950   -7.7360    1.2120 C   0  0  0  0  0  0
   -5.6500   -8.2510    1.1340 H   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  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  1  0  0  0
  9 12  2  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 22 23  1  0  0  0
 22 48  2  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 31  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 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 48  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
M  CHG  1  28   1
M  END
> <s_m_entry_id>
459

> <s_m_entry_name>
CamMedNP_druglike.460

> <i_qp_#stars>
0

> <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>
2

> <r_qp_mol_MW>
   341.406

> <r_qp_dipole>
     3.115

> <r_qp_SASA>
   577.454

> <r_qp_FOSA>
   434.729

> <r_qp_FISA>
    27.005

> <r_qp_PISA>
   115.720

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1051.185

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0092310

> <r_qp_ACxDN^.5/SA>
   0.0086590

> <r_qp_glob>
   0.8658320

> <r_qp_QPpolrz>
    34.451

> <r_qp_QPlogPC16>
     9.271

> <r_qp_QPlogPoct>
    14.919

> <r_qp_QPlogPw>
     7.587

> <r_qp_QPlogPo/w>
     3.224

> <r_qp_QPlogS>
    -3.135

> <r_qp_CIQPlogS>
    -3.869

> <r_qp_QPlogHERG>
    -4.981

> <r_qp_QPPCaco>
  1369.979

> <r_qp_QPlogBB>
     0.481

> <r_qp_QPPMDCK>
   769.133

> <r_qp_QPlogKp>
    -3.288

> <r_qp_IP(eV)>
     8.485

> <r_qp_EA(eV)>
     0.371

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.353

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    41.207

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.128819

$$$$
SE_UB_20_45R
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.0950    0.7020    0.1170 C   0  0  0  0  0  0
   -0.1970    1.2440    0.0660 C   0  0  0  0  0  0
   -0.3680    2.2900    0.3100 H   0  0  0  0  0  0
   -1.2750    0.4420   -0.2950 C   0  0  0  0  0  0
   -2.5100    1.0210   -0.3380 O   0  0  0  0  0  0
   -3.1640    0.3460   -0.5820 H   0  0  0  0  0  0
   -1.0940   -0.9030   -0.5960 C   0  0  0  0  0  0
   -1.9280   -1.5360   -0.8800 H   0  0  0  0  0  0
    0.1870   -1.4530   -0.5340 C   0  0  0  0  0  0
    0.3220   -2.5060   -0.7700 H   0  0  0  0  0  0
    1.2950   -0.6600   -0.1790 C   0  0  0  0  0  0
    2.6900   -1.2760   -0.1400 C   0  0  1  0  0  0
    2.5840   -2.1670    0.4960 H   0  0  0  0  0  0
    3.2040   -1.7600   -1.4990 C   0  0  0  0  0  0
    3.6920   -0.4380    0.5480 N   0  0  0  0  0  0
    4.6240   -0.7980    0.3500 H   0  0  0  0  0  0
    3.6060    0.9670    0.1590 C   0  0  0  0  0  0
    3.7840    1.0870   -0.9150 H   0  0  0  0  0  0
    4.3990    1.5270    0.6680 H   0  0  0  0  0  0
    2.2530    1.5620    0.5520 C   0  0  0  0  0  0
    2.1650    2.5610    0.1080 H   0  0  0  0  0  0
    2.2030    1.6760    1.6420 H   0  0  0  0  0  0
    3.9650   -2.9420   -1.5640 C   0  0  0  0  0  0
    4.1720   -3.5110   -0.6580 H   0  0  0  0  0  0
    4.4650   -3.4100   -2.7820 C   0  0  0  0  0  0
    5.0450   -4.3300   -2.7950 H   0  0  0  0  0  0
    4.2100   -2.6860   -3.9510 C   0  0  0  0  0  0
    3.4660   -1.5030   -3.9100 C   0  0  0  0  0  0
    3.2620   -0.9260   -4.8100 H   0  0  0  0  0  0
    2.9710   -1.0440   -2.6870 C   0  0  0  0  0  0
    2.3970   -0.1200   -2.6720 H   0  0  0  0  0  0
    4.7290   -3.1730   -5.2320 N   0  3  0  0  0  0
    5.4040   -4.2120   -5.2240 O   0  0  0  0  0  0
    4.4630   -2.5160   -6.2490 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  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
 12 14  1  0  0  0
 12 15  1  0  0  0
 14 23  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 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
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 32 33  2  0  0  0
 32 34  2  0  0  0
M  CHG  1  32   1
M  END
> <s_m_entry_id>
460

> <s_m_entry_name>
CamMedNP_druglike.461

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   270.287

> <r_qp_dipole>
     5.443

> <r_qp_SASA>
   502.382

> <r_qp_FOSA>
   102.521

> <r_qp_FISA>
   174.410

> <r_qp_PISA>
   225.451

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   854.801

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0346580

> <r_qp_ACxDN^.5/SA>
   0.0091490

> <r_qp_glob>
   0.8670430

> <r_qp_QPpolrz>
    28.924

> <r_qp_QPlogPC16>
     9.429

> <r_qp_QPlogPoct>
    14.767

> <r_qp_QPlogPw>
     9.337

> <r_qp_QPlogPo/w>
     1.625

> <r_qp_QPlogS>
    -2.602

> <r_qp_CIQPlogS>
    -3.027

> <r_qp_QPlogHERG>
    -5.485

> <r_qp_QPPCaco>
    54.811

> <r_qp_QPlogBB>
    -0.705

> <r_qp_QPPMDCK>
    23.719

> <r_qp_QPlogKp>
    -5.810

> <r_qp_IP(eV)>
     9.297

> <r_qp_EA(eV)>
     1.365

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.172

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.583

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.796

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.001046

$$$$
AN_UY_006
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.5050    1.0140    0.3480 C   0  0  0  0  0  0
    0.4790    1.8300    0.8450 C   0  0  0  0  0  0
    0.7790    3.0340    1.4360 O   0  0  0  0  0  0
    1.7640    3.1370    1.4160 H   0  0  0  0  0  0
   -0.8640    1.4360    0.7460 C   0  0  0  0  0  0
   -1.9680    2.3060    1.3100 C   0  0  0  0  0  0
   -1.5640    3.0270    2.0310 H   0  0  0  0  0  0
   -2.6340    1.6700    1.9010 H   0  0  0  0  0  0
   -2.6920    3.0750    0.2370 C   0  0  0  0  0  0
   -2.0330    3.6900   -0.3780 H   0  0  0  0  0  0
   -4.0130    3.1000   -0.0300 C   0  0  0  0  0  0
   -4.5440    3.9410   -1.1630 C   0  0  0  0  0  0
   -5.2460    4.6900   -0.7830 H   0  0  0  0  0  0
   -5.0660    3.3100   -1.8900 H   0  0  0  0  0  0
   -3.7480    4.4720   -1.6970 H   0  0  0  0  0  0
   -5.0760    2.3540    0.7280 C   0  0  0  0  0  0
   -5.8200    3.0560    1.1210 H   0  0  0  0  0  0
   -4.6920    1.7840    1.5760 H   0  0  0  0  0  0
   -5.5860    1.6500    0.0620 H   0  0  0  0  0  0
   -1.1330    0.2110    0.1100 C   0  0  0  0  0  0
   -2.4030   -0.2610   -0.0800 O   0  0  0  0  0  0
   -3.0300    0.4750    0.0050 H   0  0  0  0  0  0
   -0.1080   -0.6060   -0.3750 C   0  0  0  0  0  0
   -0.3540   -1.5510   -0.8520 H   0  0  0  0  0  0
    1.2180   -0.2030   -0.2550 C   0  0  0  0  0  0
    2.1740   -1.0510   -0.7580 O   0  0  0  0  0  0
    3.4910   -0.6730   -0.6580 C   0  0  0  0  0  0
    3.9140    0.5190   -0.0780 C   0  0  0  0  0  0
    2.9040    1.4240    0.4560 C   0  0  0  0  0  0
    3.1740    2.5000    0.9860 O   0  0  0  0  0  0
    4.4370   -1.5550   -1.1760 C   0  0  0  0  0  0
    4.1200   -2.4900   -1.6320 H   0  0  0  0  0  0
    5.8000   -1.2410   -1.1120 C   0  0  0  0  0  0
    6.5040   -1.9550   -1.5270 H   0  0  0  0  0  0
    6.2210   -0.0430   -0.5280 C   0  0  0  0  0  0
    7.5160    0.3790   -0.4040 O   0  0  0  0  0  0
    8.5270   -0.4810   -0.9130 C   0  0  0  0  0  0
    9.4950   -0.0020   -0.7350 H   0  0  0  0  0  0
    8.4190   -0.6220   -1.9940 H   0  0  0  0  0  0
    8.5300   -1.4420   -0.3870 H   0  0  0  0  0  0
    5.2700    0.8400   -0.0100 C   0  0  0  0  0  0
    5.5940    1.7730    0.4450 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 29  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 20  2  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 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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 20 21  1  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
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 41  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 41  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
461

> <s_m_entry_name>
CamMedNP_druglike.462

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.348

> <r_qp_dipole>
     3.751

> <r_qp_SASA>
   587.143

> <r_qp_FOSA>
   287.707

> <r_qp_FISA>
   101.589

> <r_qp_PISA>
   197.847

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1023.087

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0137560

> <r_qp_ACxDN^.5/SA>
   0.0063870

> <r_qp_glob>
   0.8363010

> <r_qp_QPpolrz>
    33.469

> <r_qp_QPlogPC16>
    10.030

> <r_qp_QPlogPoct>
    14.323

> <r_qp_QPlogPw>
     7.224

> <r_qp_QPlogPo/w>
     3.655

> <r_qp_QPlogS>
    -4.803

> <r_qp_CIQPlogS>
    -5.179

> <r_qp_QPlogHERG>
    -5.124

> <r_qp_QPPCaco>
  1077.775

> <r_qp_QPlogBB>
    -0.706

> <r_qp_QPPMDCK>
   536.425

> <r_qp_QPlogKp>
    -2.215

> <r_qp_IP(eV)>
     8.925

> <r_qp_EA(eV)>
     0.954

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.465

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.783

> <i_qp_#NandO>
5

> <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>
24

> <r_qp_Jm>
0.031333

$$$$
AN_UY_007
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.4720    0.9160    0.2790 C   0  0  0  0  0  0
    0.4120    1.6600    0.7970 C   0  0  0  0  0  0
    0.6200    2.7980    1.5330 O   0  0  0  0  0  0
    1.5990    2.9310    1.5910 H   0  0  0  0  0  0
   -0.8970    1.2570    0.5780 C   0  0  0  0  0  0
   -1.7090    1.8480    0.9900 H   0  0  0  0  0  0
   -1.1370    0.1000   -0.1660 C   0  0  0  0  0  0
   -2.4260   -0.3050   -0.3840 O   0  0  0  0  0  0
   -3.0340    0.3020    0.0690 H   0  0  0  0  0  0
   -0.0850   -0.6630   -0.7040 C   0  0  0  0  0  0
   -0.3650   -1.9310   -1.4840 C   0  0  0  0  0  0
   -0.2300   -3.1680   -0.6350 C   0  0  0  0  0  0
    0.7980   -3.3970   -0.3520 H   0  0  0  0  0  0
   -1.2000   -4.0020   -0.2140 C   0  0  0  0  0  0
   -0.8620   -5.2040    0.6300 C   0  0  0  0  0  0
   -1.1780   -6.1220    0.1240 H   0  0  0  0  0  0
   -1.3720   -5.1450    1.5960 H   0  0  0  0  0  0
    0.2120   -5.2870    0.8270 H   0  0  0  0  0  0
   -2.6670   -3.8460   -0.5020 C   0  0  0  0  0  0
   -2.9050   -2.9750   -1.1150 H   0  0  0  0  0  0
   -3.2240   -3.7470    0.4350 H   0  0  0  0  0  0
   -3.0400   -4.7290   -1.0320 H   0  0  0  0  0  0
    0.3430   -2.0060   -2.3200 H   0  0  0  0  0  0
   -1.3400   -1.8680   -1.9770 H   0  0  0  0  0  0
    1.2370   -0.2380   -0.4670 C   0  0  0  0  0  0
    2.2560   -1.0020   -0.9930 O   0  0  0  0  0  0
    3.5530   -0.6140   -0.7720 C   0  0  0  0  0  0
    3.9120    0.5140   -0.0450 C   0  0  0  0  0  0
    2.8510    1.3370    0.5190 C   0  0  0  0  0  0
    3.0620    2.3520    1.1780 O   0  0  0  0  0  0
    4.5490   -1.4180   -1.3230 C   0  0  0  0  0  0
    4.2820   -2.3040   -1.8950 H   0  0  0  0  0  0
    5.8980   -1.0890   -1.1430 C   0  0  0  0  0  0
    6.6430   -1.7410   -1.5880 H   0  0  0  0  0  0
    6.2550    0.0460   -0.4100 C   0  0  0  0  0  0
    7.5290    0.4770   -0.1630 O   0  0  0  0  0  0
    8.5890   -0.3080   -0.6940 C   0  0  0  0  0  0
    9.5330    0.1660   -0.4060 H   0  0  0  0  0  0
    8.5510   -0.3360   -1.7880 H   0  0  0  0  0  0
    8.5820   -1.3190   -0.2720 H   0  0  0  0  0  0
    5.2530    0.8500    0.1400 C   0  0  0  0  0  0
    5.5260    1.7340    0.7110 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 29  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 10  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 25  2  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 14 19  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 41  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 41  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
462

> <s_m_entry_name>
CamMedNP_druglike.463

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.348

> <r_qp_dipole>
     4.480

> <r_qp_SASA>
   579.740

> <r_qp_FOSA>
   278.005

> <r_qp_FISA>
   112.419

> <r_qp_PISA>
   189.315

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1022.190

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0196360

> <r_qp_ACxDN^.5/SA>
   0.0064680

> <r_qp_glob>
   0.8464860

> <r_qp_QPpolrz>
    33.352

> <r_qp_QPlogPC16>
    10.062

> <r_qp_QPlogPoct>
    14.437

> <r_qp_QPlogPw>
     7.222

> <r_qp_QPlogPo/w>
     3.568

> <r_qp_QPlogS>
    -4.671

> <r_qp_CIQPlogS>
    -5.179

> <r_qp_QPlogHERG>
    -4.919

> <r_qp_QPPCaco>
   850.802

> <r_qp_QPlogBB>
    -0.784

> <r_qp_QPPMDCK>
   415.435

> <r_qp_QPlogKp>
    -2.444

> <r_qp_IP(eV)>
     8.912

> <r_qp_EA(eV)>
     0.946

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.466

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.178

> <i_qp_#NandO>
5

> <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>
24

> <r_qp_Jm>
0.025032

$$$$
ETS_UY_019
                    3D
 Structure written by MMmdl.
 32 35  0  0  1  0            999 V2000
    1.1120    0.6610   -0.3960 C   0  0  0  0  0  0
   -0.0590    1.3680   -0.2580 C   0  0  0  0  0  0
   -0.0880    2.4380   -0.4230 H   0  0  0  0  0  0
   -1.1810    0.6240    0.1000 C   0  0  0  0  0  0
   -2.4100    1.2090    0.2680 O   0  0  0  0  0  0
   -2.3260    2.1640    0.0970 H   0  0  0  0  0  0
   -1.1230   -0.7780    0.3080 C   0  0  0  0  0  0
   -2.2990   -1.3930    0.6550 O   0  0  0  0  0  0
   -2.9560   -0.6660    0.6780 H   0  0  0  0  0  0
    0.0860   -1.5180    0.1660 C   0  0  0  0  0  0
    1.1620   -0.7070   -0.1890 C   0  0  0  0  0  0
    2.4400   -1.1460   -0.3940 C   0  0  0  0  0  0
    3.2140   -0.0400   -0.7290 N   0  0  0  0  0  0
    4.5660   -0.1670   -1.0390 O   0  0  0  0  0  0
    5.3460    0.3750    0.0230 C   0  0  0  0  0  0
    6.3990    0.1810   -0.1970 H   0  0  0  0  0  0
    5.0960   -0.1070    0.9740 H   0  0  0  0  0  0
    5.2020    1.4570    0.0960 H   0  0  0  0  0  0
    2.4670    1.1080   -0.7610 C   0  0  0  0  0  0
    2.7670    2.2600   -1.0170 O   0  0  0  0  0  0
    0.3980   -2.9240    0.3170 C   0  0  0  0  0  0
    1.7470   -3.3770    0.0960 C   0  0  0  0  0  0
    2.7660   -2.4750   -0.2630 C   0  0  0  0  0  0
    3.7860   -2.8050   -0.4340 H   0  0  0  0  0  0
   -0.5590   -3.8980    0.6720 C   0  0  0  0  0  0
   -1.5940   -3.6170    0.8520 H   0  0  0  0  0  0
   -0.2250   -5.2480    0.8070 C   0  0  0  0  0  0
   -0.9900   -5.9700    1.0820 H   0  0  0  0  0  0
    1.0810   -5.6660    0.5900 C   0  0  0  0  0  0
    1.3400   -6.7160    0.6940 H   0  0  0  0  0  0
    2.0580   -4.7380    0.2370 C   0  0  0  0  0  0
    3.0740   -5.0940    0.0720 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  7  2  0  0  0
  5  6  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 23  2  0  0  0
 13 14  1  0  0  0
 13 19  1  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  2  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 31  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
463

> <s_m_entry_name>
CamMedNP_druglike.464

> <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>
   281.267

> <r_qp_dipole>
     2.865

> <r_qp_SASA>
   490.517

> <r_qp_FOSA>
    84.732

> <r_qp_FISA>
   150.225

> <r_qp_PISA>
   255.560

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   835.725

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0098230

> <r_qp_ACxDN^.5/SA>
   0.0164340

> <r_qp_glob>
   0.8747560

> <r_qp_QPpolrz>
    27.806

> <r_qp_QPlogPC16>
     9.324

> <r_qp_QPlogPoct>
    15.271

> <r_qp_QPlogPw>
    11.542

> <r_qp_QPlogPo/w>
     1.360

> <r_qp_QPlogS>
    -2.879

> <r_qp_CIQPlogS>
    -3.652

> <r_qp_QPlogHERG>
    -4.777

> <r_qp_QPPCaco>
   372.663

> <r_qp_QPlogBB>
    -0.926

> <r_qp_QPPMDCK>
   170.213

> <r_qp_QPlogKp>
    -3.100

> <r_qp_IP(eV)>
     8.324

> <r_qp_EA(eV)>
     1.298

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.265

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.932

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.907

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.295241

$$$$
AN_UY_004
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.5230    0.6400    1.3280 C   0  0  0  0  0  0
    0.5290    1.1630    2.1590 C   0  0  0  0  0  0
    0.8000    1.8800    2.9340 H   0  0  0  0  0  0
   -0.8150    0.7890    1.9960 C   0  0  0  0  0  0
   -1.8430    1.4030    2.9210 C   0  0  0  0  0  0
   -2.2510    2.7810    2.4760 C   0  0  0  0  0  0
   -2.8170    2.8020    1.5450 H   0  0  0  0  0  0
   -2.0090    3.9580    3.0870 C   0  0  0  0  0  0
   -2.5110    5.2470    2.4890 C   0  0  0  0  0  0
   -3.1780    5.7560    3.1930 H   0  0  0  0  0  0
   -3.0690    5.0880    1.5600 H   0  0  0  0  0  0
   -1.6720    5.9120    2.2620 H   0  0  0  0  0  0
   -1.2400    4.1360    4.3670 C   0  0  0  0  0  0
   -0.8190    3.2090    4.7600 H   0  0  0  0  0  0
   -1.8910    4.5580    5.1400 H   0  0  0  0  0  0
   -0.4040    4.8250    4.2090 H   0  0  0  0  0  0
   -1.4470    1.3920    3.9420 H   0  0  0  0  0  0
   -2.7370    0.7710    2.9760 H   0  0  0  0  0  0
   -1.1340   -0.1190    0.9720 C   0  0  0  0  0  0
   -2.4370   -0.4500    0.7110 O   0  0  0  0  0  0
   -3.0030    0.2980    0.9530 H   0  0  0  0  0  0
   -0.1260   -0.6860    0.1720 C   0  0  0  0  0  0
   -0.3750   -1.5730   -0.8480 O   0  0  0  0  0  0
   -1.1570   -2.6990   -0.4530 C   0  0  0  0  0  0
   -0.8380   -3.5520   -1.0590 H   0  0  0  0  0  0
   -2.2140   -2.5190   -0.6680 H   0  0  0  0  0  0
   -1.0140   -2.9680    0.6000 H   0  0  0  0  0  0
    1.2050   -0.2810    0.3390 C   0  0  0  0  0  0
    2.1440   -0.8320   -0.4970 O   0  0  0  0  0  0
    3.4430   -0.3950   -0.4070 C   0  0  0  0  0  0
    3.8980    0.5350    0.5300 C   0  0  0  0  0  0
    2.9180    1.0640    1.4880 C   0  0  0  0  0  0
    3.2090    1.8290    2.4010 O   0  0  0  0  0  0
    4.3250   -0.9460   -1.3410 C   0  0  0  0  0  0
    3.9650   -1.6710   -2.0670 H   0  0  0  0  0  0
    5.6640   -0.5650   -1.3460 C   0  0  0  0  0  0
    6.3470   -0.9940   -2.0750 H   0  0  0  0  0  0
    6.1250    0.3700   -0.4200 C   0  0  0  0  0  0
    7.1720    0.6580   -0.4440 H   0  0  0  0  0  0
    5.2430    0.9200    0.5150 C   0  0  0  0  0  0
    5.7150    1.8440    1.4020 O   0  0  0  0  0  0
    6.6580    2.0090    1.2430 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 19  2  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  1  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 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
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 40  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
464

> <s_m_entry_name>
CamMedNP_druglike.465

> <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>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.348

> <r_qp_dipole>
     0.469

> <r_qp_SASA>
   583.181

> <r_qp_FOSA>
   283.602

> <r_qp_FISA>
   109.945

> <r_qp_PISA>
   189.633

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1025.119

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0002150

> <r_qp_ACxDN^.5/SA>
   0.0064300

> <r_qp_glob>
   0.8430980

> <r_qp_QPpolrz>
    33.472

> <r_qp_QPlogPC16>
    10.066

> <r_qp_QPlogPoct>
    14.191

> <r_qp_QPlogPw>
     7.216

> <r_qp_QPlogPo/w>
     3.603

> <r_qp_QPlogS>
    -4.732

> <r_qp_CIQPlogS>
    -5.179

> <r_qp_QPlogHERG>
    -4.975

> <r_qp_QPPCaco>
   898.031

> <r_qp_QPlogBB>
    -0.769

> <r_qp_QPPMDCK>
   440.416

> <r_qp_QPlogKp>
    -2.398

> <r_qp_IP(eV)>
     8.968

> <r_qp_EA(eV)>
     0.600

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.473

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.530

> <i_qp_#NandO>
5

> <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>
24

> <r_qp_Jm>
0.0242

$$$$
AN_UY_010
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.4460    0.8350    0.3350 C   0  0  0  0  0  0
    0.3830    1.5570    0.8960 C   0  0  0  0  0  0
    0.6290    2.5300    1.8350 O   0  0  0  0  0  0
    1.6080    2.5640    1.9780 H   0  0  0  0  0  0
   -0.9420    1.3020    0.5110 C   0  0  0  0  0  0
   -2.0870    2.0640    1.1410 C   0  0  0  0  0  0
   -2.8870    1.3570    1.3950 H   0  0  0  0  0  0
   -1.7830    2.4980    2.1020 H   0  0  0  0  0  0
   -2.5970    3.1710    0.2610 C   0  0  0  0  0  0
   -1.8690    3.9140   -0.0610 H   0  0  0  0  0  0
   -3.8720    3.3070   -0.1240 C   0  0  0  0  0  0
   -4.1720    4.1400   -0.7520 H   0  0  0  0  0  0
   -4.6460    2.6130    0.1880 H   0  0  0  0  0  0
   -1.1500    0.3190   -0.4730 C   0  0  0  0  0  0
   -2.3910    0.0080   -0.9590 O   0  0  0  0  0  0
   -3.0040    0.7320   -0.7520 H   0  0  0  0  0  0
   -0.0900   -0.4070   -1.0240 C   0  0  0  0  0  0
   -0.2910   -1.1660   -1.7750 H   0  0  0  0  0  0
    1.2150   -0.1480   -0.6180 C   0  0  0  0  0  0
    2.2090   -0.8940   -1.2030 O   0  0  0  0  0  0
    3.5070   -0.6530   -0.8230 C   0  0  0  0  0  0
    3.8760    0.3030    0.1190 C   0  0  0  0  0  0
    2.8260    1.0990    0.7420 C   0  0  0  0  0  0
    3.0470    1.9680    1.5830 O   0  0  0  0  0  0
    4.4920   -1.4280   -1.4330 C   0  0  0  0  0  0
    4.2170   -2.1780   -2.1700 H   0  0  0  0  0  0
    5.8380   -1.2420   -1.0990 C   0  0  0  0  0  0
    6.5740   -1.8650   -1.5970 H   0  0  0  0  0  0
    6.2050   -0.2800   -0.1530 C   0  0  0  0  0  0
    7.4800   -0.0030    0.2590 O   0  0  0  0  0  0
    8.5280   -0.7620   -0.3290 C   0  0  0  0  0  0
    9.4720   -0.4200    0.1040 H   0  0  0  0  0  0
    8.5780   -0.5950   -1.4100 H   0  0  0  0  0  0
    8.4220   -1.8270   -0.0970 H   0  0  0  0  0  0
    5.2150    0.4940    0.4570 C   0  0  0  0  0  0
    5.4960    1.2440    1.1940 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 23  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 14  2  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 13  1  0  0  0
 14 15  1  0  0  0
 14 17  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
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 35  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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
M  END
> <s_m_entry_id>
465

> <s_m_entry_name>
CamMedNP_druglike.466

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   298.295

> <r_qp_dipole>
     4.033

> <r_qp_SASA>
   532.961

> <r_qp_FOSA>
   198.154

> <r_qp_FISA>
   106.503

> <r_qp_PISA>
   228.304

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   915.378

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0177730

> <r_qp_ACxDN^.5/SA>
   0.0070360

> <r_qp_glob>
   0.8554670

> <r_qp_QPpolrz>
    29.449

> <r_qp_QPlogPC16>
     9.287

> <r_qp_QPlogPoct>
    13.081

> <r_qp_QPlogPw>
     7.334

> <r_qp_QPlogPo/w>
     2.986

> <r_qp_QPlogS>
    -3.841

> <r_qp_CIQPlogS>
    -4.610

> <r_qp_QPlogHERG>
    -4.959

> <r_qp_QPPCaco>
   968.122

> <r_qp_QPlogBB>
    -0.708

> <r_qp_QPPMDCK>
   477.685

> <r_qp_QPlogKp>
    -2.198

> <r_qp_IP(eV)>
     8.961

> <r_qp_EA(eV)>
     0.978

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.180

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.855

> <i_qp_#NandO>
5

> <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>
22

> <r_qp_Jm>
0.27261

$$$$
AN_UY_011
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.4500    0.8130    0.3290 C   0  0  0  0  0  0
    0.3770    1.5040    0.8920 C   0  0  0  0  0  0
    0.5570    2.4310    1.8860 O   0  0  0  0  0  0
    1.5290    2.4710    2.0720 H   0  0  0  0  0  0
   -0.9170    1.2640    0.4540 C   0  0  0  0  0  0
   -1.7390    1.8090    0.9060 H   0  0  0  0  0  0
   -1.1280    0.3230   -0.5560 C   0  0  0  0  0  0
   -2.4010    0.0730   -0.9910 O   0  0  0  0  0  0
   -3.0270    0.6090   -0.4750 H   0  0  0  0  0  0
   -0.0610   -0.3800   -1.1440 C   0  0  0  0  0  0
   -0.3170   -1.4140   -2.2210 C   0  0  0  0  0  0
   -0.4200   -2.8070   -1.6650 C   0  0  0  0  0  0
    0.4860   -3.2410   -1.2490 H   0  0  0  0  0  0
   -1.5430   -3.5360   -1.6690 C   0  0  0  0  0  0
   -1.5560   -4.5400   -1.2580 H   0  0  0  0  0  0
   -2.4710   -3.1430   -2.0720 H   0  0  0  0  0  0
    0.4920   -1.3860   -2.9620 H   0  0  0  0  0  0
   -1.2170   -1.1510   -2.7900 H   0  0  0  0  0  0
    1.2440   -0.1260   -0.6810 C   0  0  0  0  0  0
    2.2750   -0.8340   -1.2580 O   0  0  0  0  0  0
    3.5570   -0.6030   -0.8260 C   0  0  0  0  0  0
    3.8870    0.3070    0.1710 C   0  0  0  0  0  0
    2.8120    1.0630    0.7980 C   0  0  0  0  0  0
    2.9980    1.8880    1.6890 O   0  0  0  0  0  0
    4.5680   -1.3380   -1.4420 C   0  0  0  0  0  0
    4.3230   -2.0530   -2.2240 H   0  0  0  0  0  0
    5.9020   -1.1590   -1.0590 C   0  0  0  0  0  0
    6.6590   -1.7500   -1.5630 H   0  0  0  0  0  0
    6.2300   -0.2430   -0.0550 C   0  0  0  0  0  0
    7.4880    0.0260    0.4100 O   0  0  0  0  0  0
    8.5620   -0.6910   -0.1850 C   0  0  0  0  0  0
    9.4890   -0.3620    0.2940 H   0  0  0  0  0  0
    8.6420   -0.4680   -1.2540 H   0  0  0  0  0  0
    8.4620   -1.7680   -0.0110 H   0  0  0  0  0  0
    5.2140    0.4920    0.5610 C   0  0  0  0  0  0
    5.4640    1.2060    1.3430 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 23  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 10  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 19  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 18  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
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 35  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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
M  END
> <s_m_entry_id>
466

> <s_m_entry_name>
CamMedNP_druglike.467

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   298.295

> <r_qp_dipole>
     4.468

> <r_qp_SASA>
   532.787

> <r_qp_FOSA>
   190.437

> <r_qp_FISA>
   118.829

> <r_qp_PISA>
   223.522

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   920.227

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0216910

> <r_qp_ACxDN^.5/SA>
   0.0070380

> <r_qp_glob>
   0.8587650

> <r_qp_QPpolrz>
    29.598

> <r_qp_QPlogPC16>
     9.402

> <r_qp_QPlogPoct>
    13.252

> <r_qp_QPlogPw>
     7.385

> <r_qp_QPlogPo/w>
     2.953

> <r_qp_QPlogS>
    -3.838

> <r_qp_CIQPlogS>
    -4.610

> <r_qp_QPlogHERG>
    -4.883

> <r_qp_QPPCaco>
   739.683

> <r_qp_QPlogBB>
    -0.812

> <r_qp_QPPMDCK>
   357.112

> <r_qp_QPlogKp>
    -2.442

> <r_qp_IP(eV)>
     8.945

> <r_qp_EA(eV)>
     0.969

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.194

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.589

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.039

> <i_qp_#NandO>
5

> <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>
22

> <r_qp_Jm>
0.156529

$$$$
EDO_UY_45
                    3D
 Structure written by MMmdl.
 48 49  0  0  1  0            999 V2000
    1.3940    0.5710    0.6300 C   0  0  0  0  0  0
    0.3880    1.5060    0.8800 C   0  0  0  0  0  0
    0.6360    2.5400    1.1080 H   0  0  0  0  0  0
   -0.9600    1.1200    0.8390 C   0  0  0  0  0  0
   -1.7080    1.8790    1.0430 H   0  0  0  0  0  0
   -1.3100   -0.2020    0.5480 C   0  0  0  0  0  0
   -2.5800   -0.7040    0.4790 O   0  0  0  0  0  0
   -3.6590    0.2170    0.6330 C   0  0  0  0  0  0
   -4.9350   -0.5620    0.4980 C   0  0  0  0  0  0
   -5.0810   -1.2910    1.2940 H   0  0  0  0  0  0
   -5.8880   -0.4540   -0.4500 C   0  0  0  0  0  0
   -5.8140    0.4730   -1.6340 C   0  0  0  0  0  0
   -4.8120    0.8720   -1.8080 H   0  0  0  0  0  0
   -6.4970    1.3180   -1.5000 H   0  0  0  0  0  0
   -6.0980   -0.0570   -2.5500 H   0  0  0  0  0  0
   -7.1190   -1.3450   -0.3980 C   0  0  0  0  0  0
   -8.4070   -0.5620   -0.0960 C   0  0  0  0  0  0
   -9.6430   -1.4780   -0.0930 C   0  0  2  0  0  0
  -10.9880   -0.7530    0.1850 C   0  0  0  0  0  0
  -12.1570   -1.7450    0.0990 C   0  0  0  0  0  0
  -12.0500   -2.5570    0.8260 H   0  0  0  0  0  0
  -12.2400   -2.1820   -0.9010 H   0  0  0  0  0  0
  -13.1050   -1.2490    0.3390 H   0  0  0  0  0  0
  -11.2530    0.4220   -0.7590 C   0  0  0  0  0  0
  -10.5290    1.2310   -0.6140 H   0  0  0  0  0  0
  -12.2340    0.8670   -0.5580 H   0  0  0  0  0  0
  -11.2250    0.1080   -1.8080 H   0  0  0  0  0  0
  -10.9600   -0.2820    1.5420 O   0  0  0  0  0  0
  -10.5000    0.5750    1.5610 H   0  0  0  0  0  0
   -9.4510   -2.4630    0.9330 O   0  0  0  0  0  0
   -9.8160   -2.0580    1.7470 H   0  0  0  0  0  0
   -9.7000   -2.0070   -1.0520 H   0  0  0  0  0  0
   -8.5340    0.2240   -0.8470 H   0  0  0  0  0  0
   -8.3000   -0.0760    0.8810 H   0  0  0  0  0  0
   -6.9830   -2.1300    0.3560 H   0  0  0  0  0  0
   -7.2170   -1.8670   -1.3590 H   0  0  0  0  0  0
   -3.5850    1.0190   -0.1070 H   0  0  0  0  0  0
   -3.6360    0.6560    1.6380 H   0  0  0  0  0  0
   -0.3030   -1.1380    0.3030 C   0  0  0  0  0  0
   -0.5610   -2.1690    0.0780 H   0  0  0  0  0  0
    1.0310   -0.7410    0.3450 C   0  0  0  0  0  0
    2.0070   -1.7230    0.0870 O   0  0  0  0  0  0
    3.3650   -1.4050    0.1090 C   0  0  0  0  0  0
    4.2320   -2.2410   -0.1130 O   0  0  0  0  0  0
    3.7230   -0.0110    0.4140 C   0  0  0  0  0  0
    4.7820    0.2180    0.4280 H   0  0  0  0  0  0
    2.8030    0.9220    0.6600 C   0  0  0  0  0  0
    3.0890    1.9450    0.8820 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 41  1  0  0  0
  1 47  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 39  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 28  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
 24 26  1  0  0  0
 24 27  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
 43 45  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
467

> <s_m_entry_name>
CamMedNP_druglike.468

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   332.396

> <r_qp_dipole>
    10.685

> <r_qp_SASA>
   651.208

> <r_qp_FOSA>
   302.676

> <r_qp_FISA>
   137.142

> <r_qp_PISA>
   211.390

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.410

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.1008200

> <r_qp_ACxDN^.5/SA>
   0.0123790

> <r_qp_glob>
   0.8068280

> <r_qp_QPpolrz>
    35.405

> <r_qp_QPlogPC16>
    11.639

> <r_qp_QPlogPoct>
    18.684

> <r_qp_QPlogPw>
    10.215

> <r_qp_QPlogPo/w>
     3.155

> <r_qp_QPlogS>
    -4.542

> <r_qp_CIQPlogS>
    -4.270

> <r_qp_QPlogHERG>
    -5.666

> <r_qp_QPPCaco>
   495.887

> <r_qp_QPlogBB>
    -1.383

> <r_qp_QPPMDCK>
   231.790

> <r_qp_QPlogKp>
    -2.438

> <r_qp_IP(eV)>
     9.247

> <r_qp_EA(eV)>
     0.833

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.166

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.659

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.615

> <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>
24

> <r_qp_Jm>
0.034782

$$$$
JDW_UD_055
                    3D
 Structure written by MMmdl.
 48 49  0  0  1  0            999 V2000
    0.7770    1.2160   -0.4380 C   0  0  0  0  0  0
   -0.5300    1.6270   -0.1380 C   0  0  0  0  0  0
   -1.4480    0.7180    0.3880 C   0  0  0  0  0  0
   -1.0410   -0.5940    0.6080 C   0  0  0  0  0  0
    0.2540   -1.0160    0.3150 C   0  0  0  0  0  0
    1.1720   -0.1070   -0.2150 C   0  0  0  0  0  0
   -0.8140    2.6610   -0.3200 H   0  0  0  0  0  0
    0.5480   -2.0460    0.4950 H   0  0  0  0  0  0
   -2.8130    1.0960    0.7140 C   0  0  0  0  0  0
   -3.6500    0.1860    1.2140 C   0  0  0  0  0  0
   -3.2430   -1.2070    1.4540 C   0  0  0  0  0  0
   -1.9290   -1.5500    1.1360 O   0  0  0  0  0  0
   -4.0350   -2.0210    1.9140 O   0  0  0  0  0  0
   -3.1330    2.1180    0.5440 H   0  0  0  0  0  0
   -4.6730    0.4360    1.4670 H   0  0  0  0  0  0
    2.4100   -0.6320   -0.4620 O   0  0  0  0  0  0
    1.4600    1.9560   -0.8420 H   0  0  0  0  0  0
    4.6110   -0.6010   -1.3020 C   0  0  0  0  0  0
    5.0630   -0.9170   -0.3620 H   0  0  0  0  0  0
    3.3620    0.2080   -1.1130 C   0  0  0  0  0  0
    2.9600    0.5780   -2.0600 H   0  0  0  0  0  0
    3.6060    1.0630   -0.4700 H   0  0  0  0  0  0
    5.2160   -0.9620   -2.4520 C   0  0  0  0  0  0
    4.7050   -0.6390   -3.8300 C   0  0  0  0  0  0
    3.6830   -0.2550   -3.8350 H   0  0  0  0  0  0
    4.7010   -1.5410   -4.4530 H   0  0  0  0  0  0
    5.3460    0.1070   -4.3090 H   0  0  0  0  0  0
    6.4840   -1.7970   -2.4130 C   0  0  0  0  0  0
    6.6620   -2.1690   -1.3960 H   0  0  0  0  0  0
    6.3370   -2.6880   -3.0360 H   0  0  0  0  0  0
    7.7220   -1.0150   -2.8800 C   0  0  0  0  0  0
    7.5960   -0.7540   -3.9380 H   0  0  0  0  0  0
    7.7880   -0.0810   -2.3120 H   0  0  0  0  0  0
   10.3060   -1.1170   -3.1820 C   0  0  0  0  0  0
    9.0120   -1.8320   -2.7010 C   0  0  2  0  0  0
    9.1160   -2.1100   -1.6450 H   0  0  0  0  0  0
    8.8680   -3.0430   -3.4560 O   0  0  0  0  0  0
    9.1930   -2.8260   -4.3530 H   0  0  0  0  0  0
   11.5360   -1.9850   -2.8880 C   0  0  0  0  0  0
   11.4740   -2.9560   -3.3930 H   0  0  0  0  0  0
   11.6580   -2.1590   -1.8140 H   0  0  0  0  0  0
   12.4480   -1.5080   -3.2660 H   0  0  0  0  0  0
   10.5010    0.2680   -2.5590 C   0  0  0  0  0  0
    9.7210    0.9680   -2.8740 H   0  0  0  0  0  0
   10.5090    0.2180   -1.4660 H   0  0  0  0  0  0
   11.4470    0.7110   -2.8910 H   0  0  0  0  0  0
   10.2340   -0.9930   -4.6120 O   0  0  0  0  0  0
    9.6960   -0.2100   -4.8250 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6 16  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 16 20  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 23  2  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 28  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
 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 35  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 43  1  0  0  0
 34 47  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
468

> <s_m_entry_name>
CamMedNP_druglike.469

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   332.396

> <r_qp_dipole>
    10.481

> <r_qp_SASA>
   649.574

> <r_qp_FOSA>
   303.407

> <r_qp_FISA>
   137.018

> <r_qp_PISA>
   209.149

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1134.052

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0968630

> <r_qp_ACxDN^.5/SA>
   0.0124100

> <r_qp_glob>
   0.8096390

> <r_qp_QPpolrz>
    35.449

> <r_qp_QPlogPC16>
    11.637

> <r_qp_QPlogPoct>
    18.652

> <r_qp_QPlogPw>
    10.195

> <r_qp_QPlogPo/w>
     3.165

> <r_qp_QPlogS>
    -4.514

> <r_qp_CIQPlogS>
    -4.270

> <r_qp_QPlogHERG>
    -5.610

> <r_qp_QPPCaco>
   497.233

> <r_qp_QPlogBB>
    -1.372

> <r_qp_QPPMDCK>
   232.470

> <r_qp_QPlogKp>
    -2.444

> <r_qp_IP(eV)>
     9.257

> <r_qp_EA(eV)>
     0.840

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.172

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.741

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.606

> <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>
24

> <r_qp_Jm>
0.036609

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 36 37  0  0  1  0            999 V2000
    1.7880    0.8540    1.9940 C   0  0  0  0  0  0
    3.0540    1.2530    2.3260 O   0  0  0  0  0  0
    3.0230    2.1540    2.6860 H   0  0  0  0  0  0
    0.7170    1.7400    2.1090 C   0  0  0  0  0  0
    0.8830    2.7540    2.4660 H   0  0  0  0  0  0
   -0.5860    1.3290    1.7800 C   0  0  0  0  0  0
   -0.7820    0.0050    1.3360 C   0  0  0  0  0  0
   -1.7920   -0.3010    1.0750 H   0  0  0  0  0  0
    0.2870   -0.8930    1.2190 C   0  0  0  0  0  0
    0.1790   -2.1940    0.8000 O   0  0  0  0  0  0
   -1.1250   -2.6930    0.5370 C   0  0  0  0  0  0
   -1.0290   -3.7470    0.2570 H   0  0  0  0  0  0
   -1.5860   -2.1660   -0.3050 H   0  0  0  0  0  0
   -1.7570   -2.6430    1.4300 H   0  0  0  0  0  0
    1.5790   -0.4500    1.5370 C   0  0  0  0  0  0
    2.6350   -1.3290    1.4720 O   0  0  0  0  0  0
    3.2830   -1.2210    0.2050 C   0  0  0  0  0  0
    4.0910   -1.9590    0.1790 H   0  0  0  0  0  0
    3.7270   -0.2300    0.0670 H   0  0  0  0  0  0
    2.5940   -1.4460   -0.6160 H   0  0  0  0  0  0
   -1.7240    2.2590    1.9000 C   0  0  0  0  0  0
   -1.7210    3.4900    1.2250 C   0  0  0  0  0  0
   -0.8790    3.7680    0.5940 H   0  0  0  0  0  0
   -2.7990    4.3720    1.3340 C   0  0  0  0  0  0
   -2.7660    5.3140    0.7950 H   0  0  0  0  0  0
   -3.8950    4.0280    2.1240 C   0  0  0  0  0  0
   -4.9540    4.8910    2.2320 O   0  0  0  0  0  0
   -4.7740    5.6850    1.7030 H   0  0  0  0  0  0
   -3.9310    2.8090    2.8140 C   0  0  0  0  0  0
   -5.0530    2.5690    3.5640 O   0  0  0  0  0  0
   -5.1120    1.3440    4.2820 C   0  0  0  0  0  0
   -6.0640    1.3180    4.8210 H   0  0  0  0  0  0
   -4.3090    1.2810    5.0230 H   0  0  0  0  0  0
   -5.0930    0.4860    3.6010 H   0  0  0  0  0  0
   -2.8420    1.9350    2.6950 C   0  0  0  0  0  0
   -2.8330    0.9860    3.2250 H   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  6  1  0  0  0
  6  7  2  0  0  0
  6 21  1  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
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 21 22  2  0  0  0
 21 35  1  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
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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
M  END
> <s_m_entry_id>
469

> <s_m_entry_name>
CamMedNP_druglike.470

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   276.288

> <r_qp_dipole>
     3.018

> <r_qp_SASA>
   519.626

> <r_qp_FOSA>
   267.565

> <r_qp_FISA>
    94.988

> <r_qp_PISA>
   157.073

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   886.709

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0102730

> <r_qp_ACxDN^.5/SA>
   0.0102060

> <r_qp_glob>
   0.8590040

> <r_qp_QPpolrz>
    26.980

> <r_qp_QPlogPC16>
     8.663

> <r_qp_QPlogPoct>
    13.366

> <r_qp_QPlogPw>
     7.984

> <r_qp_QPlogPo/w>
     2.633

> <r_qp_QPlogS>
    -3.341

> <r_qp_CIQPlogS>
    -3.979

> <r_qp_QPlogHERG>
    -4.563

> <r_qp_QPPCaco>
  1244.891

> <r_qp_QPlogBB>
    -0.656

> <r_qp_QPPMDCK>
   626.868

> <r_qp_QPlogKp>
    -2.141

> <r_qp_IP(eV)>
     8.740

> <r_qp_EA(eV)>
     0.263

> <i_qp_#metab>
5

> <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>
    66.955

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.911638

$$$$
ETS_UY_018
                    3D
 Structure written by MMmdl.
 32 35  0  0  1  0            999 V2000
    1.3040    0.6540   -0.1290 C   0  0  0  0  0  0
    0.1450    1.3930   -0.1660 C   0  0  0  0  0  0
    0.1960    2.4710   -0.2520 H   0  0  0  0  0  0
   -1.0570    0.6820   -0.0870 C   0  0  0  0  0  0
   -2.3170    1.2320   -0.1080 O   0  0  0  0  0  0
   -2.3920    2.6500   -0.2180 C   0  0  0  0  0  0
   -3.4500    2.9280   -0.2200 H   0  0  0  0  0  0
   -1.9540    2.9960   -1.1600 H   0  0  0  0  0  0
   -1.9210    3.1380    0.6420 H   0  0  0  0  0  0
   -1.0530   -0.7410    0.0260 C   0  0  0  0  0  0
   -2.2780   -1.3610    0.0970 O   0  0  0  0  0  0
   -2.9330   -0.6350    0.0520 H   0  0  0  0  0  0
    0.1450   -1.5180    0.0650 C   0  0  0  0  0  0
    1.2860   -0.7250   -0.0190 C   0  0  0  0  0  0
    2.5720   -1.1950   -0.0050 C   0  0  0  0  0  0
    3.4130   -0.0960   -0.1080 N   0  0  0  0  0  0
    4.7950   -0.2260   -0.1230 O   0  0  0  0  0  0
    5.0780    0.7050   -0.2020 H   0  0  0  0  0  0
    2.7120    1.0750   -0.1880 C   0  0  0  0  0  0
    3.1190    2.2180   -0.2860 O   0  0  0  0  0  0
    0.3950   -2.9420    0.1730 C   0  0  0  0  0  0
    1.7510   -3.4260    0.1870 C   0  0  0  0  0  0
    2.8400   -2.5380    0.0960 C   0  0  0  0  0  0
    3.8670   -2.8880    0.1050 H   0  0  0  0  0  0
   -0.6320   -3.9050    0.2690 C   0  0  0  0  0  0
   -1.6770   -3.6040    0.2640 H   0  0  0  0  0  0
   -0.3580   -5.2710    0.3720 C   0  0  0  0  0  0
   -1.1750   -5.9840    0.4440 H   0  0  0  0  0  0
    0.9560   -5.7180    0.3830 C   0  0  0  0  0  0
    1.1700   -6.7800    0.4640 H   0  0  0  0  0  0
    2.0020   -4.8020    0.2910 C   0  0  0  0  0  0
    3.0230   -5.1780    0.3020 H   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 13  1  0  0  0
 11 12  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 23  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 31  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
470

> <s_m_entry_name>
CamMedNP_druglike.471

> <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>
   281.267

> <r_qp_dipole>
     2.849

> <r_qp_SASA>
   489.774

> <r_qp_FOSA>
    92.018

> <r_qp_FISA>
   152.961

> <r_qp_PISA>
   244.795

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   830.598

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0097730

> <r_qp_ACxDN^.5/SA>
   0.0164590

> <r_qp_glob>
   0.8724960

> <r_qp_QPpolrz>
    27.498

> <r_qp_QPlogPC16>
     9.203

> <r_qp_QPlogPoct>
    15.151

> <r_qp_QPlogPw>
    11.485

> <r_qp_QPlogPo/w>
     1.296

> <r_qp_QPlogS>
    -2.867

> <r_qp_CIQPlogS>
    -3.652

> <r_qp_QPlogHERG>
    -4.763

> <r_qp_QPPCaco>
   351.053

> <r_qp_QPlogBB>
    -0.957

> <r_qp_QPPMDCK>
   159.570

> <r_qp_QPlogKp>
    -3.188

> <r_qp_IP(eV)>
     8.279

> <r_qp_EA(eV)>
     1.312

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.279

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.093

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.557

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.247411

$$$$
SE_UB_004_53
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.5160    0.6540   -0.2850 C   0  0  0  0  0  0
    0.3260    1.3840   -0.2850 C   0  0  0  0  0  0
    0.3110    2.4120   -0.6380 H   0  0  0  0  0  0
   -0.8440    0.7900    0.1700 C   0  0  0  0  0  0
   -1.9820    1.5410    0.1550 O   0  0  0  0  0  0
   -2.7250    1.0110    0.4880 H   0  0  0  0  0  0
   -0.8430   -0.5240    0.6270 C   0  0  0  0  0  0
   -1.7610   -0.9770    0.9860 H   0  0  0  0  0  0
    0.3540   -1.2500    0.6230 C   0  0  0  0  0  0
    0.3390   -2.5360    1.0860 O   0  0  0  0  0  0
   -0.5610   -2.7970    1.3370 H   0  0  0  0  0  0
    1.5430   -0.6660    0.1630 C   0  0  0  0  0  0
    2.8320   -1.3780    0.1220 C   0  0  0  0  0  0
    2.9370   -2.5670    0.3960 O   0  0  0  0  0  0
    4.0280   -0.5880   -0.2840 C   0  0  0  0  0  0
    5.2750   -1.1940   -0.2770 O   0  0  0  0  0  0
    5.7240   -1.4600    1.0500 C   0  0  0  0  0  0
    6.7750   -1.7580    0.9920 H   0  0  0  0  0  0
    5.1670   -2.2830    1.5050 H   0  0  0  0  0  0
    5.6600   -0.5640    1.6770 H   0  0  0  0  0  0
    3.8440    0.6700   -0.7180 C   0  0  0  0  0  0
    4.9550    1.5260   -1.1790 C   0  0  0  0  0  0
    2.6230    1.3160   -0.7470 O   0  0  0  0  0  0
    5.8540    1.0990   -2.1680 C   0  0  0  0  0  0
    5.7570    0.1110   -2.6130 H   0  0  0  0  0  0
    6.8900    1.9330   -2.5980 C   0  0  0  0  0  0
    7.5820    1.5870   -3.3610 H   0  0  0  0  0  0
    7.0330    3.2070   -2.0520 C   0  0  0  0  0  0
    7.8370    3.8550   -2.3880 H   0  0  0  0  0  0
    6.1390    3.6490   -1.0780 C   0  0  0  0  0  0
    6.2440    4.6440   -0.6540 H   0  0  0  0  0  0
    5.1050    2.8150   -0.6460 C   0  0  0  0  0  0
    4.4190    3.1800    0.1150 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  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 12  2  0  0  0
 10 11  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 21  2  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
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 24  2  0  0  0
 22 32  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
471

> <s_m_entry_name>
CamMedNP_druglike.472

> <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>
   284.268

> <r_qp_dipole>
     4.365

> <r_qp_SASA>
   509.229

> <r_qp_FOSA>
    81.425

> <r_qp_FISA>
   131.431

> <r_qp_PISA>
   296.373

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   868.671

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0219350

> <r_qp_ACxDN^.5/SA>
   0.0073640

> <r_qp_glob>
   0.8646140

> <r_qp_QPpolrz>
    29.514

> <r_qp_QPlogPC16>
     9.524

> <r_qp_QPlogPoct>
    13.479

> <r_qp_QPlogPw>
     8.351

> <r_qp_QPlogPo/w>
     2.600

> <r_qp_QPlogS>
    -3.750

> <r_qp_CIQPlogS>
    -4.447

> <r_qp_QPlogHERG>
    -5.136

> <r_qp_QPPCaco>
   561.746

> <r_qp_QPlogBB>
    -0.789

> <r_qp_QPPMDCK>
   265.236

> <r_qp_QPlogKp>
    -2.610

> <r_qp_IP(eV)>
     9.192

> <r_qp_EA(eV)>
     0.579

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.144

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.382

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.465

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.124255

$$$$
OTH_UD_XX22_1
                    3D
 Structure written by MMmdl.
 34 38  0  0  1  0            999 V2000
    1.3140    0.5950    0.1780 C   0  0  0  0  0  0
    0.0720    1.1920    0.4760 C   0  0  0  0  0  0
    0.0090    2.2500    0.7120 H   0  0  0  0  0  0
   -1.0880    0.4060    0.4670 C   0  0  0  0  0  0
   -2.0480    0.8630    0.6960 H   0  0  0  0  0  0
   -1.0240   -0.9540    0.1670 C   0  0  0  0  0  0
   -1.9370   -1.5460    0.1660 H   0  0  0  0  0  0
    0.1950   -1.5700   -0.1320 C   0  0  0  0  0  0
    0.2420   -2.6280   -0.3650 H   0  0  0  0  0  0
    1.3480   -0.7740   -0.1190 C   0  0  0  0  0  0
    2.6630   -1.1140   -0.3720 N   0  0  0  0  0  0
    2.9940   -2.0380   -0.6160 H   0  0  0  0  0  0
    3.4610   -0.0110   -0.2450 C   0  0  0  0  0  0
    4.8860    0.0940   -0.4180 C   0  0  0  0  0  0
    2.6510    1.0490    0.0920 C   0  0  0  0  0  0
    3.2600    2.3190    0.2810 C   0  0  0  0  0  0
    2.6500    3.1750    0.5480 H   0  0  0  0  0  0
    4.5920    2.4530    0.1270 C   0  0  0  0  0  0
    5.0750    3.4160    0.2680 H   0  0  0  0  0  0
    5.5710   -0.9560   -0.7360 N   0  0  0  0  0  0
    6.9560   -0.8090   -0.8940 C   0  0  0  0  0  0
    7.6060    0.4140   -0.7210 C   0  0  0  0  0  0
    6.7990    1.5940   -0.3580 C   0  0  0  0  0  0
    7.3610    2.6760   -0.2040 O   0  0  0  0  0  0
    5.4270    1.3760   -0.2170 N   0  0  0  0  0  0
    7.7150   -1.9300   -1.2380 C   0  0  0  0  0  0
    7.2280   -2.8910   -1.3770 H   0  0  0  0  0  0
    9.0940   -1.8220   -1.4030 C   0  0  0  0  0  0
    9.7850   -2.9500   -1.7390 O   0  0  0  0  0  0
   10.7280   -2.7310   -1.8210 H   0  0  0  0  0  0
    9.7400   -0.6010   -1.2300 C   0  0  0  0  0  0
   10.8150   -0.5070   -1.3570 H   0  0  0  0  0  0
    8.9910    0.5250   -0.8870 C   0  0  0  0  0  0
    9.4900    1.4820   -0.7500 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  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 20  2  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 33  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
472

> <s_m_entry_name>
CamMedNP_druglike.473

> <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>
   301.304

> <r_qp_dipole>
     2.588

> <r_qp_SASA>
   528.127

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   133.822

> <r_qp_PISA>
   394.306

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   900.971

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0074330

> <r_qp_ACxDN^.5/SA>
   0.0127190

> <r_qp_glob>
   0.8542140

> <r_qp_QPpolrz>
    33.026

> <r_qp_QPlogPC16>
    10.729

> <r_qp_QPlogPoct>
    16.717

> <r_qp_QPlogPw>
    11.970

> <r_qp_QPlogPo/w>
     2.370

> <r_qp_QPlogS>
    -3.716

> <r_qp_CIQPlogS>
    -4.662

> <r_qp_QPlogHERG>
    -5.771

> <r_qp_QPPCaco>
   533.174

> <r_qp_QPlogBB>
    -0.719

> <r_qp_QPPMDCK>
   250.685

> <r_qp_QPlogKp>
    -2.501

> <r_qp_IP(eV)>
     8.111

> <r_qp_EA(eV)>
     1.042

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.103

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.629

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.670

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.086029

$$$$
PTA_UDS_084
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    1.1270    0.7470   -0.9440 C   0  0  0  0  0  0
    0.0240    1.5830   -1.1380 C   0  0  0  0  0  0
    0.1300    2.5590   -1.5990 H   0  0  0  0  0  0
   -1.2080    1.1290   -0.7210 C   0  0  0  0  0  0
   -2.3680    1.8440   -0.8600 O   0  0  0  0  0  0
   -3.3410    1.1040   -0.0740 C   0  0  1  0  0  0
   -4.6950    1.1700   -0.7500 C   0  0  0  0  0  0
   -5.8020    1.5160   -0.0710 C   0  0  0  0  0  0
   -6.7720    1.5730   -0.5560 H   0  0  0  0  0  0
   -5.7710    1.7570    0.9870 H   0  0  0  0  0  0
   -4.7550    0.8510   -2.2200 C   0  0  0  0  0  0
   -4.3810   -0.1580   -2.4150 H   0  0  0  0  0  0
   -4.1530    1.5630   -2.7940 H   0  0  0  0  0  0
   -5.7780    0.9010   -2.6080 H   0  0  0  0  0  0
   -3.3870    1.6120    0.9000 H   0  0  0  0  0  0
   -2.8180   -0.3290    0.1350 C   0  0  0  0  0  0
   -3.0120   -0.6720    1.1560 H   0  0  0  0  0  0
   -3.2350   -1.0500   -0.5750 H   0  0  0  0  0  0
   -1.3750   -0.1170   -0.1390 C   0  0  0  0  0  0
   -0.2860   -0.9590    0.0470 C   0  0  0  0  0  0
   -0.4660   -2.1920    0.5980 O   0  0  0  0  0  0
   -1.4040   -2.3400    0.7990 H   0  0  0  0  0  0
    0.9880   -0.5210   -0.3510 C   0  0  0  0  0  0
    2.2090   -1.3380   -0.1800 C   0  0  0  0  0  0
    2.1910   -2.4430    0.3510 O   0  0  0  0  0  0
    3.4880   -0.7600   -0.6750 C   0  0  0  0  0  0
    4.7670   -1.4900   -0.6020 C   0  0  0  0  0  0
    3.4400    0.4580   -1.2260 C   0  0  0  0  0  0
    4.3000    0.9730   -1.6370 H   0  0  0  0  0  0
    2.3310    1.2470   -1.3740 O   0  0  0  0  0  0
    4.8650   -2.8000   -1.0990 C   0  0  0  0  0  0
    3.9960   -3.2890   -1.5350 H   0  0  0  0  0  0
    6.0730   -3.5000   -1.0400 C   0  0  0  0  0  0
    6.1170   -4.5120   -1.4310 H   0  0  0  0  0  0
    7.1910   -2.8900   -0.4790 C   0  0  0  0  0  0
    8.3900   -3.5370   -0.4000 O   0  0  0  0  0  0
    8.2760   -4.4380   -0.7460 H   0  0  0  0  0  0
    7.1160   -1.5970    0.0230 C   0  0  0  0  0  0
    7.9940   -1.1340    0.4640 H   0  0  0  0  0  0
    5.9080   -0.8980   -0.0350 C   0  0  0  0  0  0
    5.8660    0.1080    0.3750 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 19  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 14  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
 20 21  1  0  0  0
 20 23  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 27 31  2  0  0  0
 27 40  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
473

> <s_m_entry_name>
CamMedNP_druglike.474

> <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>
-1

> <r_qp_mol_MW>
   336.343

> <r_qp_dipole>
     4.289

> <r_qp_SASA>
   581.703

> <r_qp_FOSA>
   169.581

> <r_qp_FISA>
   124.409

> <r_qp_PISA>
   287.713

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1020.459

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0180270

> <r_qp_ACxDN^.5/SA>
   0.0064470

> <r_qp_glob>
   0.8426760

> <r_qp_QPpolrz>
    34.864

> <r_qp_QPlogPC16>
    10.814

> <r_qp_QPlogPoct>
    15.184

> <r_qp_QPlogPw>
     8.198

> <r_qp_QPlogPo/w>
     3.588

> <r_qp_QPlogS>
    -4.869

> <r_qp_CIQPlogS>
    -5.553

> <r_qp_QPlogHERG>
    -5.450

> <r_qp_QPPCaco>
   654.836

> <r_qp_QPlogBB>
    -0.846

> <r_qp_QPPMDCK>
   313.048

> <r_qp_QPlogKp>
    -2.415

> <r_qp_IP(eV)>
     8.842

> <r_qp_EA(eV)>
     0.420

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.502

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.217

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.017515

$$$$
PTA_UDS_177
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    1.4510    0.5540   -0.4360 C   0  0  0  0  0  0
    0.3410    1.2880   -0.8560 C   0  0  0  0  0  0
    0.4370    2.3150   -1.1900 H   0  0  0  0  0  0
   -0.8920    0.6630   -0.8320 C   0  0  0  0  0  0
   -1.0470   -0.6520   -0.4190 C   0  0  0  0  0  0
    0.0460   -1.3870   -0.0090 C   0  0  0  0  0  0
   -0.1300   -2.6840    0.3830 O   0  0  0  0  0  0
    0.7580   -3.0320    0.6440 H   0  0  0  0  0  0
    1.3040   -0.7720   -0.0140 C   0  0  0  0  0  0
    2.4930   -1.5140    0.4170 C   0  0  0  0  0  0
    2.3550   -2.6800    0.7820 O   0  0  0  0  0  0
    3.7910   -0.8000    0.3870 C   0  0  0  0  0  0
    5.0560   -1.4440    0.7810 C   0  0  0  0  0  0
    3.7700    0.4670   -0.0490 C   0  0  0  0  0  0
    4.6500    1.0930   -0.1400 H   0  0  0  0  0  0
    2.6690    1.1840   -0.4590 O   0  0  0  0  0  0
   -2.0610    1.2600   -1.2230 O   0  0  0  0  0  0
   -3.0980    0.3330   -0.7940 C   0  0  1  0  0  0
   -4.2270    0.3360   -1.8050 C   0  0  0  0  0  0
   -3.8610    0.1740   -3.2550 C   0  0  0  0  0  0
   -4.7450    0.1640   -3.9020 H   0  0  0  0  0  0
   -3.3280   -0.7670   -3.4190 H   0  0  0  0  0  0
   -3.2220    0.9980   -3.5870 H   0  0  0  0  0  0
   -5.5080    0.4950   -1.4270 C   0  0  0  0  0  0
   -6.3170    0.5060   -2.1510 H   0  0  0  0  0  0
   -5.7820    0.6200   -0.3840 H   0  0  0  0  0  0
   -3.4620    0.7200    0.1700 H   0  0  0  0  0  0
   -2.4650   -1.0530   -0.5650 C   0  0  0  0  0  0
   -2.5820   -1.7280   -1.4180 H   0  0  0  0  0  0
   -2.8690   -1.5290    0.3330 H   0  0  0  0  0  0
    5.4090   -2.6960    0.2540 C   0  0  0  0  0  0
    4.7520   -3.2040   -0.4510 H   0  0  0  0  0  0
    6.6070   -3.3160    0.6210 C   0  0  0  0  0  0
    6.8530   -4.2840    0.1970 H   0  0  0  0  0  0
    7.4560   -2.6820    1.5220 C   0  0  0  0  0  0
    8.6350   -3.2510    1.9090 O   0  0  0  0  0  0
    8.7120   -4.1200    1.4830 H   0  0  0  0  0  0
    7.1250   -1.4450    2.0600 C   0  0  0  0  0  0
    7.7940   -0.9630    2.7680 H   0  0  0  0  0  0
    5.9270   -0.8270    1.6930 C   0  0  0  0  0  0
    5.6810    0.1360    2.1360 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 16  1  0  0  0
  2  3  1  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 28  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 31  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 18 28  1  0  0  0
 19 20  1  0  0  0
 19 24  2  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
 24 26  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
474

> <s_m_entry_name>
CamMedNP_druglike.475

> <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>
-1

> <r_qp_mol_MW>
   336.343

> <r_qp_dipole>
     1.994

> <r_qp_SASA>
   581.008

> <r_qp_FOSA>
   169.001

> <r_qp_FISA>
   121.997

> <r_qp_PISA>
   290.010

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1018.751

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0039040

> <r_qp_ACxDN^.5/SA>
   0.0064540

> <r_qp_glob>
   0.8427430

> <r_qp_QPpolrz>
    34.818

> <r_qp_QPlogPC16>
    10.797

> <r_qp_QPlogPoct>
    14.966

> <r_qp_QPlogPw>
     8.196

> <r_qp_QPlogPo/w>
     3.597

> <r_qp_QPlogS>
    -4.856

> <r_qp_CIQPlogS>
    -5.553

> <r_qp_QPlogHERG>
    -5.460

> <r_qp_QPPCaco>
   690.250

> <r_qp_QPlogBB>
    -0.823

> <r_qp_QPPMDCK>
   331.387

> <r_qp_QPlogKp>
    -2.362

> <r_qp_IP(eV)>
     9.004

> <r_qp_EA(eV)>
     0.723

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.498

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.177

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.020341

$$$$
OTH_UD_XX21
                    3D
 Structure written by MMmdl.
 33 36  0  0  1  0            999 V2000
    1.3540    0.6250    0.2020 C   0  0  0  0  0  0
    0.0590    1.1070    0.4980 C   0  0  0  0  0  0
   -0.1090    2.1530    0.7400 H   0  0  0  0  0  0
   -1.0300    0.2250    0.4820 C   0  0  0  0  0  0
   -2.0270    0.5960    0.7100 H   0  0  0  0  0  0
   -0.8480   -1.1210    0.1760 C   0  0  0  0  0  0
   -1.7040   -1.7910    0.1680 H   0  0  0  0  0  0
    0.4220   -1.6230   -0.1210 C   0  0  0  0  0  0
    0.5660   -2.6720   -0.3590 H   0  0  0  0  0  0
    1.4970   -0.7260   -0.0990 C   0  0  0  0  0  0
    2.8270   -0.9390   -0.3450 N   0  0  0  0  0  0
    3.2410   -1.8290   -0.5920 H   0  0  0  0  0  0
    3.5680    0.2200   -0.2180 C   0  0  0  0  0  0
    5.0010    0.1830   -0.4430 C   0  0  0  0  0  0
    2.6600    1.2230    0.1270 C   0  0  0  0  0  0
    2.9500    2.6240    0.3730 C   0  0  0  0  0  0
    2.0890    3.2600    0.6350 H   0  0  0  0  0  0
    4.0790    3.1040    0.3010 O   0  0  0  0  0  0
    5.5390   -0.9540   -0.7600 N   0  0  0  0  0  0
    6.9270   -0.9960   -0.9790 C   0  0  0  0  0  0
    7.7400    0.1340   -0.8690 C   0  0  0  0  0  0
    7.0960    1.4020   -0.5090 C   0  0  0  0  0  0
    7.7420    2.4370   -0.3930 O   0  0  0  0  0  0
    5.7360    1.3360   -0.3160 N   0  0  0  0  0  0
    5.2690    2.2130   -0.0640 H   0  0  0  0  0  0
    7.5200   -2.2140   -1.3210 C   0  0  0  0  0  0
    6.9050   -3.1050   -1.4120 H   0  0  0  0  0  0
    8.8980   -2.2960   -1.5470 C   0  0  0  0  0  0
    9.3480   -3.2500   -1.8120 H   0  0  0  0  0  0
    9.6950   -1.1570   -1.4320 C   0  0  0  0  0  0
   10.7660   -1.2230   -1.6080 H   0  0  0  0  0  0
    9.1170    0.0650   -1.0920 C   0  0  0  0  0  0
    9.7380    0.9530   -1.0020 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  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 19  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
475

> <s_m_entry_name>
CamMedNP_druglike.476

> <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>
   289.293

> <r_qp_dipole>
     7.813

> <r_qp_SASA>
   522.638

> <r_qp_FOSA>
    13.379

> <r_qp_FISA>
   144.144

> <r_qp_PISA>
   365.115

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   888.552

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0687060

> <r_qp_ACxDN^.5/SA>
   0.0086100

> <r_qp_glob>
   0.8552370

> <r_qp_QPpolrz>
    32.251

> <r_qp_QPlogPC16>
    10.250

> <r_qp_QPlogPoct>
    15.701

> <r_qp_QPlogPw>
    10.117

> <r_qp_QPlogPo/w>
     2.412

> <r_qp_QPlogS>
    -4.061

> <r_qp_CIQPlogS>
    -4.444

> <r_qp_QPlogHERG>
    -5.616

> <r_qp_QPPCaco>
   425.580

> <r_qp_QPlogBB>
    -0.811

> <r_qp_QPPMDCK>
   196.482

> <r_qp_QPlogKp>
    -2.794

> <r_qp_IP(eV)>
     8.827

> <r_qp_EA(eV)>
     1.405

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.140

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.125

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.250

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.040384

$$$$
BNG_UY_077_1
                    3D
 Structure written by MMmdl.
 48 49  0  0  1  0            999 V2000
    1.3670    0.6280   -0.3390 C   0  0  0  0  0  0
    0.4400    1.6460   -0.5470 C   0  0  0  0  0  0
    0.7640    2.6780   -0.6590 H   0  0  0  0  0  0
   -0.9280    1.3530   -0.6000 C   0  0  0  0  0  0
   -1.6110    2.1830   -0.7500 H   0  0  0  0  0  0
   -1.3820    0.0360   -0.4560 C   0  0  0  0  0  0
   -2.7020   -0.3380   -0.4490 O   0  0  0  0  0  0
   -3.6880    0.6800   -0.6150 C   0  0  0  0  0  0
   -5.0230   -0.0010   -0.5840 C   0  0  0  0  0  0
   -5.2070   -0.6340   -1.4520 H   0  0  0  0  0  0
   -5.9830    0.0810    0.3580 C   0  0  0  0  0  0
   -7.2750   -0.6780    0.1980 C   0  0  0  0  0  0
   -7.3120   -1.2470   -0.7370 H   0  0  0  0  0  0
   -8.1230    0.0140    0.1980 H   0  0  0  0  0  0
   -7.4040   -1.3870    1.0230 H   0  0  0  0  0  0
   -5.8940    0.8800    1.6280 C   0  0  0  0  0  0
   -4.9180    1.3460    1.7840 H   0  0  0  0  0  0
   -6.0790    0.2340    2.4920 H   0  0  0  0  0  0
   -6.6460    1.6750    1.6250 H   0  0  0  0  0  0
   -3.5710    1.1630   -1.5930 H   0  0  0  0  0  0
   -3.5920    1.4360    0.1690 H   0  0  0  0  0  0
   -0.4560   -1.0100   -0.2780 C   0  0  0  0  0  0
   -0.9120   -2.4540   -0.1330 C   0  0  0  0  0  0
   -0.0900   -3.1070   -0.4350 H   0  0  0  0  0  0
   -1.7110   -2.6490   -0.8600 H   0  0  0  0  0  0
    0.9080   -0.6820   -0.2040 C   0  0  0  0  0  0
    1.8330   -1.7260    0.0330 O   0  0  0  0  0  0
    3.2040   -1.4900    0.1270 C   0  0  0  0  0  0
    4.0060   -2.3900    0.3380 O   0  0  0  0  0  0
    3.6500   -0.1000   -0.0390 C   0  0  0  0  0  0
    4.7170    0.0720    0.0280 H   0  0  0  0  0  0
    2.7940    0.8970   -0.2570 C   0  0  0  0  0  0
    3.1440    1.9170   -0.3750 H   0  0  0  0  0  0
   -1.3920   -2.7540    1.3020 C   0  0  2  0  0  0
   -0.8720   -2.1200    2.0310 H   0  0  0  0  0  0
   -1.2440   -4.2400    1.7250 C   0  0  0  0  0  0
   -2.0130   -5.0410    0.8190 O   0  0  0  0  0  0
   -2.8860   -4.6030    0.7750 H   0  0  0  0  0  0
   -1.8160   -4.4700    3.1330 C   0  0  0  0  0  0
   -1.2890   -3.8700    3.8810 H   0  0  0  0  0  0
   -1.7350   -5.5260    3.4170 H   0  0  0  0  0  0
   -2.8830   -4.2300    3.1800 H   0  0  0  0  0  0
    0.2040   -4.7340    1.6880 C   0  0  0  0  0  0
    0.5950   -4.7890    0.6680 H   0  0  0  0  0  0
    0.2750   -5.7550    2.0810 H   0  0  0  0  0  0
    0.8610   -4.0920    2.2850 H   0  0  0  0  0  0
   -2.7970   -2.4410    1.3780 O   0  0  0  0  0  0
   -2.9340   -1.5920    0.9100 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  1 32  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 22  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 22 23  1  0  0  0
 22 26  2  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 34  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 47  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
476

> <s_m_entry_name>
CamMedNP_druglike.477

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   332.396

> <r_qp_dipole>
    10.404

> <r_qp_SASA>
   617.737

> <r_qp_FOSA>
   352.401

> <r_qp_FISA>
   102.883

> <r_qp_PISA>
   162.453

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.659

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0971120

> <r_qp_ACxDN^.5/SA>
   0.0130490

> <r_qp_glob>
   0.8416340

> <r_qp_QPpolrz>
    34.869

> <r_qp_QPlogPC16>
    10.901

> <r_qp_QPlogPoct>
    18.357

> <r_qp_QPlogPw>
     9.790

> <r_qp_QPlogPo/w>
     3.248

> <r_qp_QPlogS>
    -4.138

> <r_qp_CIQPlogS>
    -4.270

> <r_qp_QPlogHERG>
    -4.869

> <r_qp_QPPCaco>
  1047.765

> <r_qp_QPlogBB>
    -0.887

> <r_qp_QPPMDCK>
   520.299

> <r_qp_QPlogKp>
    -2.075

> <r_qp_IP(eV)>
     9.417

> <r_qp_EA(eV)>
     1.002

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.186

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.654

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.203604

$$$$
AN_UY_100
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.3630    0.5820   -0.2900 C   0  0  0  0  0  0
    0.1920    1.3170   -0.4840 C   0  0  0  0  0  0
    0.2470    2.3370   -0.8570 H   0  0  0  0  0  0
   -1.0530    0.7530   -0.2020 C   0  0  0  0  0  0
   -2.1180    1.5800   -0.4340 O   0  0  0  0  0  0
   -3.4140    1.0620   -0.1620 C   0  0  0  0  0  0
   -4.1430    1.8440   -0.3980 H   0  0  0  0  0  0
   -3.5250    0.8130    0.8980 H   0  0  0  0  0  0
   -3.6350    0.1980   -0.7980 H   0  0  0  0  0  0
   -1.1160   -0.5560    0.2770 C   0  0  0  0  0  0
   -2.0720   -1.0170    0.5030 H   0  0  0  0  0  0
    0.0620   -1.2920    0.4700 C   0  0  0  0  0  0
   -0.0330   -2.5720    0.9400 O   0  0  0  0  0  0
   -0.9610   -2.8130    1.0840 H   0  0  0  0  0  0
    1.3090   -0.7280    0.1880 C   0  0  0  0  0  0
    2.5820   -1.4410    0.3710 C   0  0  0  0  0  0
    2.6750   -2.5920    0.7760 O   0  0  0  0  0  0
    3.8100   -0.7030    0.0370 C   0  0  0  0  0  0
    4.7450   -1.2280    0.1960 H   0  0  0  0  0  0
    3.7280    0.5490   -0.4220 C   0  0  0  0  0  0
    4.9280    1.3360   -0.7620 C   0  0  0  0  0  0
    2.5350    1.2280   -0.5960 O   0  0  0  0  0  0
    6.0090    0.7700   -1.4570 C   0  0  0  0  0  0
    5.9840   -0.2730   -1.7680 H   0  0  0  0  0  0
    7.1340    1.5350   -1.7810 C   0  0  0  0  0  0
    7.9540    1.0680   -2.3190 H   0  0  0  0  0  0
    7.1790    2.8760   -1.4160 C   0  0  0  0  0  0
    8.2570    3.6600   -1.7120 O   0  0  0  0  0  0
    8.9200    3.1140   -2.1650 H   0  0  0  0  0  0
    6.1170    3.4620   -0.7380 C   0  0  0  0  0  0
    6.1580    4.5110   -0.4600 H   0  0  0  0  0  0
    4.9940    2.6950   -0.4140 C   0  0  0  0  0  0
    4.1730    3.1700    0.1200 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 20 22  1  0  0  0
 21 23  2  0  0  0
 21 32  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
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
477

> <s_m_entry_name>
CamMedNP_druglike.478

> <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>
   284.268

> <r_qp_dipole>
     3.221

> <r_qp_SASA>
   514.926

> <r_qp_FOSA>
    93.102

> <r_qp_FISA>
   147.044

> <r_qp_PISA>
   274.779

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   871.679

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0119000

> <r_qp_ACxDN^.5/SA>
   0.0072830

> <r_qp_glob>
   0.8570210

> <r_qp_QPpolrz>
    29.428

> <r_qp_QPlogPC16>
     9.474

> <r_qp_QPlogPoct>
    13.332

> <r_qp_QPlogPw>
     8.324

> <r_qp_QPlogPo/w>
     2.483

> <r_qp_QPlogS>
    -3.850

> <r_qp_CIQPlogS>
    -4.447

> <r_qp_QPlogHERG>
    -5.156

> <r_qp_QPPCaco>
   399.468

> <r_qp_QPlogBB>
    -0.952

> <r_qp_QPPMDCK>
   183.484

> <r_qp_QPlogKp>
    -2.974

> <r_qp_IP(eV)>
     9.135

> <r_qp_EA(eV)>
     0.566

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.149

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.045

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.386

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.042726

$$$$
BNG_UY_105
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    0.9360    0.1760   -0.2150 C   0  0  0  0  0  0
   -0.3090    0.7390   -0.4970 C   0  0  0  0  0  0
   -0.3970    1.4690   -1.2970 H   0  0  0  0  0  0
   -1.4180    0.3520    0.2560 C   0  0  0  0  0  0
   -2.6550    0.8750    0.0160 O   0  0  0  0  0  0
   -2.5990    1.5050   -0.7220 H   0  0  0  0  0  0
   -1.3010   -0.5840    1.2810 C   0  0  0  0  0  0
   -2.1720   -0.8760    1.8590 H   0  0  0  0  0  0
   -0.0570   -1.1400    1.5560 C   0  0  0  0  0  0
    0.0280   -2.0580    2.5690 O   0  0  0  0  0  0
    0.9720   -2.3470    2.6280 H   0  0  0  0  0  0
    1.0580   -0.7600    0.8070 C   0  0  0  0  0  0
    2.3730   -1.3320    1.0800 C   0  0  0  0  0  0
    2.5050   -2.1580    1.9780 O   0  0  0  0  0  0
    3.4890   -0.8760    0.2460 C   0  0  0  0  0  0
    4.4650   -1.2910    0.4610 H   0  0  0  0  0  0
    3.2520    0.0260   -0.7160 C   0  0  0  0  0  0
    4.3300    0.5380   -1.5850 C   0  0  0  0  0  0
    2.0050    0.5820   -0.9750 O   0  0  0  0  0  0
    5.2940   -0.3130   -2.1470 C   0  0  0  0  0  0
    5.2700   -1.3830   -1.9540 H   0  0  0  0  0  0
    6.3020    0.1890   -2.9840 C   0  0  0  0  0  0
    7.0210   -0.5140   -3.3920 H   0  0  0  0  0  0
    6.3600    1.5510   -3.2780 C   0  0  0  0  0  0
    7.2840    2.1670   -4.0770 O   0  0  0  0  0  0
    8.2920    1.3440   -4.6500 C   0  0  0  0  0  0
    8.9480    1.9840   -5.2470 H   0  0  0  0  0  0
    7.8560    0.5960   -5.3210 H   0  0  0  0  0  0
    8.9040    0.8700   -3.8750 H   0  0  0  0  0  0
    5.3990    2.4030   -2.7290 C   0  0  0  0  0  0
    5.4300    3.4660   -2.9530 H   0  0  0  0  0  0
    4.3920    1.9030   -1.8940 C   0  0  0  0  0  0
    3.6610    2.5970   -1.4850 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 17 19  1  0  0  0
 18 20  2  0  0  0
 18 32  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
 24 30  1  0  0  0
 25 26  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  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
478

> <s_m_entry_name>
CamMedNP_druglike.479

> <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>
   284.268

> <r_qp_dipole>
     7.248

> <r_qp_SASA>
   516.834

> <r_qp_FOSA>
    92.942

> <r_qp_FISA>
   144.786

> <r_qp_PISA>
   279.107

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   871.677

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0602750

> <r_qp_ACxDN^.5/SA>
   0.0072560

> <r_qp_glob>
   0.8538550

> <r_qp_QPpolrz>
    29.470

> <r_qp_QPlogPC16>
     9.473

> <r_qp_QPlogPoct>
    13.996

> <r_qp_QPlogPw>
     8.343

> <r_qp_QPlogPo/w>
     2.502

> <r_qp_QPlogS>
    -3.883

> <r_qp_CIQPlogS>
    -4.447

> <r_qp_QPlogHERG>
    -5.228

> <r_qp_QPPCaco>
   419.660

> <r_qp_QPlogBB>
    -0.941

> <r_qp_QPPMDCK>
   193.530

> <r_qp_QPlogKp>
    -2.917

> <r_qp_IP(eV)>
     9.244

> <r_qp_EA(eV)>
     0.865

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.148

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.543

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.487

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.04509

$$$$
AN_UY_083
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.2330    0.6940    0.1120 C   0  0  0  0  0  0
    0.0120    1.3750    0.1220 C   0  0  0  0  0  0
   -0.0530    2.7450    0.1000 O   0  0  0  0  0  0
    0.8830    3.0740    0.0800 H   0  0  0  0  0  0
   -1.1910    0.6760    0.1540 C   0  0  0  0  0  0
   -2.1320    1.2200    0.1610 H   0  0  0  0  0  0
   -1.1900   -0.7210    0.1780 C   0  0  0  0  0  0
   -2.4330   -1.2940    0.2090 O   0  0  0  0  0  0
   -2.4860   -2.7150    0.2360 C   0  0  0  0  0  0
   -3.5400   -3.0090    0.2590 H   0  0  0  0  0  0
   -2.0100   -3.1120    1.1380 H   0  0  0  0  0  0
   -2.0420   -3.1440   -0.6690 H   0  0  0  0  0  0
    0.0290   -1.4050    0.1680 C   0  0  0  0  0  0
    0.0640   -2.4910    0.1860 H   0  0  0  0  0  0
    1.2370   -0.6930    0.1350 C   0  0  0  0  0  0
    2.5120   -1.4210    0.1260 C   0  0  0  0  0  0
    2.5190   -2.6460    0.1460 O   0  0  0  0  0  0
    3.7780   -0.6660    0.0920 C   0  0  0  0  0  0
    3.7840    0.7300    0.0660 C   0  0  0  0  0  0
    2.4980    1.4510    0.0780 C   0  0  0  0  0  0
    2.3970    2.6760    0.0610 O   0  0  0  0  0  0
    4.9820   -1.3860    0.0840 C   0  0  0  0  0  0
    4.9640   -2.4750    0.0970 H   0  0  0  0  0  0
    6.2090   -0.7170    0.0600 C   0  0  0  0  0  0
    7.4940   -1.4890    0.0160 C   0  0  0  0  0  0
    7.3950   -2.4440    0.5430 H   0  0  0  0  0  0
    8.3010   -0.9320    0.5050 H   0  0  0  0  0  0
    7.7780   -1.6850   -1.0220 H   0  0  0  0  0  0
    6.2180    0.6810    0.0180 C   0  0  0  0  0  0
    7.1710    1.2030   -0.0210 H   0  0  0  0  0  0
    5.0150    1.3980    0.0260 C   0  0  0  0  0  0
    5.0710    2.7630   -0.0090 O   0  0  0  0  0  0
    5.9940    3.0610   -0.0300 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 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  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
479

> <s_m_entry_name>
CamMedNP_druglike.480

> <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>
-2

> <r_qp_mol_MW>
   284.268

> <r_qp_dipole>
     6.099

> <r_qp_SASA>
   495.292

> <r_qp_FOSA>
   180.712

> <r_qp_FISA>
   161.119

> <r_qp_PISA>
   153.461

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   848.358

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0438500

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8750300

> <r_qp_QPpolrz>
    27.337

> <r_qp_QPlogPC16>
     8.353

> <r_qp_QPlogPoct>
    11.774

> <r_qp_QPlogPw>
     6.575

> <r_qp_QPlogPo/w>
     1.825

> <r_qp_QPlogS>
    -2.889

> <r_qp_CIQPlogS>
    -3.978

> <r_qp_QPlogHERG>
    -4.286

> <r_qp_QPPCaco>
   293.771

> <r_qp_QPlogBB>
    -1.020

> <r_qp_QPPMDCK>
   131.623

> <r_qp_QPlogKp>
    -3.660

> <r_qp_IP(eV)>
     9.295

> <r_qp_EA(eV)>
     1.565

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.183

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.802

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.049

> <i_qp_#NandO>
5

> <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>
21

> <r_qp_Jm>
0.080195

$$$$
BNG_UY_071
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.2230    0.6960   -0.4700 C   0  0  0  0  0  0
    0.0840    1.4430   -0.7980 C   0  0  0  0  0  0
    0.1720    2.6980   -1.3450 O   0  0  0  0  0  0
    1.1380    2.9050   -1.4280 H   0  0  0  0  0  0
   -1.1920    0.9290   -0.5820 C   0  0  0  0  0  0
   -2.0600    1.5250   -0.8520 H   0  0  0  0  0  0
   -1.3470   -0.3440   -0.0200 C   0  0  0  0  0  0
   -2.7160   -0.9210    0.1850 C   0  0  0  0  0  0
   -2.7290   -1.5980    1.0460 H   0  0  0  0  0  0
   -3.0260   -1.4750   -0.7060 H   0  0  0  0  0  0
   -3.4480   -0.1310    0.3830 H   0  0  0  0  0  0
   -0.2060   -1.0960    0.2950 C   0  0  0  0  0  0
   -0.3180   -2.0950    0.7150 H   0  0  0  0  0  0
    1.0750   -0.5710    0.0740 C   0  0  0  0  0  0
    2.2590   -1.3670    0.4160 C   0  0  0  0  0  0
    2.1300   -2.4890    0.8940 O   0  0  0  0  0  0
    3.6030   -0.8080    0.1820 C   0  0  0  0  0  0
    3.7630    0.4690   -0.3640 C   0  0  0  0  0  0
    2.5650    1.2580   -0.7080 C   0  0  0  0  0  0
    2.6040    2.3860   -1.1940 O   0  0  0  0  0  0
    4.7190   -1.5920    0.5230 C   0  0  0  0  0  0
    4.5540   -2.5800    0.9450 H   0  0  0  0  0  0
    6.0070   -1.1040    0.3190 C   0  0  0  0  0  0
    7.1730   -1.7600    0.6050 O   0  0  0  0  0  0
    7.0610   -3.0640    1.1630 C   0  0  0  0  0  0
    8.0730   -3.4440    1.3300 H   0  0  0  0  0  0
    6.5580   -3.7480    0.4700 H   0  0  0  0  0  0
    6.5520   -3.0360    2.1320 H   0  0  0  0  0  0
    6.1720    0.1710   -0.2260 C   0  0  0  0  0  0
    7.1820    0.5430   -0.3810 H   0  0  0  0  0  0
    5.0610    0.9520   -0.5650 C   0  0  0  0  0  0
    5.2730    2.1930   -1.0960 O   0  0  0  0  0  0
    6.2250    2.3700   -1.1680 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 29  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
480

> <s_m_entry_name>
CamMedNP_druglike.481

> <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>
-2

> <r_qp_mol_MW>
   284.268

> <r_qp_dipole>
     4.264

> <r_qp_SASA>
   498.367

> <r_qp_FOSA>
   181.058

> <r_qp_FISA>
   161.249

> <r_qp_PISA>
   156.059

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   850.513

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0213780

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8711040

> <r_qp_QPpolrz>
    27.448

> <r_qp_QPlogPC16>
     8.372

> <r_qp_QPlogPoct>
    11.499

> <r_qp_QPlogPw>
     6.601

> <r_qp_QPlogPo/w>
     1.841

> <r_qp_QPlogS>
    -2.948

> <r_qp_CIQPlogS>
    -3.978

> <r_qp_QPlogHERG>
    -4.362

> <r_qp_QPPCaco>
   292.938

> <r_qp_QPlogBB>
    -1.034

> <r_qp_QPPMDCK>
   131.219

> <r_qp_QPlogKp>
    -3.654

> <r_qp_IP(eV)>
     9.259

> <r_qp_EA(eV)>
     1.548

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.177

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.875

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.098

> <i_qp_#NandO>
5

> <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>
21

> <r_qp_Jm>
0.071226

$$$$
OTH_UY_060
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.2570    0.7220   -0.2810 C   0  0  0  0  0  0
    0.0310    1.3990   -0.2440 C   0  0  0  0  0  0
   -0.0160    2.7650   -0.2600 O   0  0  0  0  0  0
   -0.9360    3.0680   -0.3050 H   0  0  0  0  0  0
   -1.1750    0.6920   -0.1570 C   0  0  0  0  0  0
   -2.1240    1.2220   -0.1190 H   0  0  0  0  0  0
   -1.1740   -0.7060   -0.1110 C   0  0  0  0  0  0
   -2.4610   -1.4660    0.0140 C   0  0  0  0  0  0
   -2.3810   -2.4520   -0.4550 H   0  0  0  0  0  0
   -3.2780   -0.9350   -0.4870 H   0  0  0  0  0  0
   -2.7180   -1.5960    1.0700 H   0  0  0  0  0  0
    0.0490   -1.3820   -0.1170 C   0  0  0  0  0  0
    0.0640   -2.4690   -0.0520 H   0  0  0  0  0  0
    1.2540   -0.6700   -0.1990 C   0  0  0  0  0  0
    2.5180   -1.4180   -0.1800 C   0  0  0  0  0  0
    2.5170   -2.6420   -0.2540 O   0  0  0  0  0  0
    3.7830   -0.6850   -0.0330 C   0  0  0  0  0  0
    3.8060    0.7070   -0.1160 C   0  0  0  0  0  0
    2.5510    1.4260   -0.4350 C   0  0  0  0  0  0
    2.5880    2.5630   -0.8870 O   0  0  0  0  0  0
    4.9580   -1.4160    0.2060 C   0  0  0  0  0  0
    4.8970   -2.5000    0.2580 H   0  0  0  0  0  0
    6.1710   -0.7530    0.3770 C   0  0  0  0  0  0
    7.3830   -1.3400    0.6170 O   0  0  0  0  0  0
    7.4090   -2.7610    0.6840 C   0  0  0  0  0  0
    8.4420   -3.0670    0.8730 H   0  0  0  0  0  0
    7.0980   -3.2070   -0.2660 H   0  0  0  0  0  0
    6.7960   -3.1280    1.5140 H   0  0  0  0  0  0
    6.1980    0.6410    0.3160 C   0  0  0  0  0  0
    7.1470    1.1490    0.4650 H   0  0  0  0  0  0
    5.0260    1.3660    0.0740 C   0  0  0  0  0  0
    5.0960    2.7310    0.0550 O   0  0  0  0  0  0
    6.0190    3.0210    0.1330 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 29  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
481

> <s_m_entry_name>
CamMedNP_druglike.482

> <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>
-2

> <r_qp_mol_MW>
   284.268

> <r_qp_dipole>
     2.811

> <r_qp_SASA>
   498.695

> <r_qp_FOSA>
   180.884

> <r_qp_FISA>
   162.421

> <r_qp_PISA>
   155.390

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   851.829

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0092770

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8714290

> <r_qp_QPpolrz>
    27.494

> <r_qp_QPlogPC16>
     8.390

> <r_qp_QPlogPoct>
    11.355

> <r_qp_QPlogPw>
     6.605

> <r_qp_QPlogPo/w>
     1.841

> <r_qp_QPlogS>
    -2.954

> <r_qp_CIQPlogS>
    -3.978

> <r_qp_QPlogHERG>
    -4.353

> <r_qp_QPPCaco>
   285.537

> <r_qp_QPlogBB>
    -1.043

> <r_qp_QPPMDCK>
   127.640

> <r_qp_QPlogKp>
    -3.677

> <r_qp_IP(eV)>
     9.337

> <r_qp_EA(eV)>
     1.274

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.173

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.674

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.111

> <i_qp_#NandO>
5

> <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>
21

> <r_qp_Jm>
0.066446

$$$$
OTH_UD_XX25
                    3D
 Structure written by MMmdl.
 36 40  0  0  1  0            999 V2000
    1.3070    0.5460    0.0990 C   0  0  0  0  0  0
    0.0450    1.1400    0.3020 C   0  0  0  0  0  0
   -0.0480    2.2170    0.4020 H   0  0  0  0  0  0
   -1.0930    0.3270    0.3740 C   0  0  0  0  0  0
   -2.0690    0.7810    0.5320 H   0  0  0  0  0  0
   -0.9890   -1.0570    0.2460 C   0  0  0  0  0  0
   -1.8850   -1.6700    0.3040 H   0  0  0  0  0  0
    0.2520   -1.6700    0.0400 C   0  0  0  0  0  0
    0.3310   -2.7470   -0.0640 H   0  0  0  0  0  0
    1.3810   -0.8450   -0.0300 C   0  0  0  0  0  0
    2.7060   -1.1700   -0.2310 N   0  0  0  0  0  0
    3.0660   -2.1040   -0.3720 H   0  0  0  0  0  0
    3.4740   -0.0380   -0.2130 C   0  0  0  0  0  0
    4.8970    0.0580   -0.3880 C   0  0  0  0  0  0
    2.6340    1.0400   -0.0260 C   0  0  0  0  0  0
    3.1800    2.4200   -0.0160 C   0  0  0  0  0  0
    3.1320    2.8240   -1.0350 H   0  0  0  0  0  0
    2.5910    3.0780    0.6320 H   0  0  0  0  0  0
    4.6460    2.3950    0.4560 C   0  0  0  0  0  0
    5.1130    3.3650    0.2540 H   0  0  0  0  0  0
    4.6720    2.2470    1.5430 H   0  0  0  0  0  0
    5.5590   -0.9760   -0.7960 N   0  0  0  0  0  0
    6.9370   -0.8320   -1.0010 C   0  0  0  0  0  0
    7.6040    0.3760   -0.7910 C   0  0  0  0  0  0
    6.8230    1.5280   -0.3090 C   0  0  0  0  0  0
    7.3920    2.5930   -0.0900 O   0  0  0  0  0  0
    5.4640    1.3030   -0.1140 N   0  0  0  0  0  0
    7.6700   -1.9350   -1.4460 C   0  0  0  0  0  0
    7.1690   -2.8830   -1.6190 H   0  0  0  0  0  0
    9.0400   -1.8220   -1.6720 C   0  0  0  0  0  0
    9.7050   -2.9310   -2.1060 O   0  0  0  0  0  0
   10.6450   -2.7130   -2.2230 H   0  0  0  0  0  0
    9.7040   -0.6160   -1.4610 C   0  0  0  0  0  0
   10.7710   -0.5190   -1.6340 H   0  0  0  0  0  0
    8.9800    0.4910   -1.0160 C   0  0  0  0  0  0
    9.4910    1.4370   -0.8460 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  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 22  2  0  0  0
 14 27  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 27  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 35  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
M  END
> <s_m_entry_id>
482

> <s_m_entry_name>
CamMedNP_druglike.483

> <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>
   303.320

> <r_qp_dipole>
     2.127

> <r_qp_SASA>
   539.854

> <r_qp_FOSA>
    85.075

> <r_qp_FISA>
   131.009

> <r_qp_PISA>
   323.769

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   922.969

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0049030

> <r_qp_ACxDN^.5/SA>
   0.0124430

> <r_qp_glob>
   0.8492080

> <r_qp_QPpolrz>
    33.233

> <r_qp_QPlogPC16>
    10.410

> <r_qp_QPlogPoct>
    16.616

> <r_qp_QPlogPw>
    11.499

> <r_qp_QPlogPo/w>
     2.420

> <r_qp_QPlogS>
    -3.565

> <r_qp_CIQPlogS>
    -4.572

> <r_qp_QPlogHERG>
    -5.516

> <r_qp_QPPCaco>
   566.940

> <r_qp_QPlogBB>
    -0.708

> <r_qp_QPPMDCK>
   267.888

> <r_qp_QPlogKp>
    -2.697

> <r_qp_IP(eV)>
     8.434

> <r_qp_EA(eV)>
     1.020

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.154

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.399

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.537

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.03518

$$$$
ZTF_UY_214
                    3D
 Structure written by MMmdl.
 36 40  0  0  1  0            999 V2000
    1.4800    0.7210    0.0350 C   0  0  0  0  0  0
    0.2140    1.3420    0.0580 C   0  0  0  0  0  0
    0.1300    2.4240    0.0300 H   0  0  0  0  0  0
   -0.9390    0.5490    0.1180 C   0  0  0  0  0  0
   -1.9170    1.0240    0.1380 H   0  0  0  0  0  0
   -0.8460   -0.8410    0.1530 C   0  0  0  0  0  0
   -1.7540   -1.4380    0.1990 H   0  0  0  0  0  0
    0.3980   -1.4810    0.1270 C   0  0  0  0  0  0
    0.4690   -2.5630    0.1500 H   0  0  0  0  0  0
    1.5420   -0.6760    0.0670 C   0  0  0  0  0  0
    2.8740   -1.0290    0.0220 N   0  0  0  0  0  0
    3.2300   -1.9750    0.0180 H   0  0  0  0  0  0
    5.0910    0.1600   -0.0760 C   0  0  0  0  0  0
    3.6560    0.0920   -0.0180 C   0  0  0  0  0  0
    2.8200    1.1890   -0.0260 C   0  0  0  0  0  0
    5.6510    1.4240    0.1090 N   0  0  0  0  0  0
    4.8030    2.5770    0.4810 C   0  0  0  0  0  0
    3.3850    2.5600   -0.1180 C   0  0  0  0  0  0
    5.3010    3.5170    0.2170 H   0  0  0  0  0  0
    4.7330    2.5500    1.5760 H   0  0  0  0  0  0
    3.4320    2.8480   -1.1750 H   0  0  0  0  0  0
    2.7520    3.2890    0.3990 H   0  0  0  0  0  0
    5.7690   -0.9170   -0.3060 N   0  0  0  0  0  0
    7.1620   -0.8030   -0.4030 C   0  0  0  0  0  0
    7.8270    0.4170   -0.2690 C   0  0  0  0  0  0
    7.0250    1.6180    0.0120 C   0  0  0  0  0  0
    7.9140   -1.9550   -0.6570 C   0  0  0  0  0  0
    7.4080   -2.9110   -0.7670 H   0  0  0  0  0  0
    9.3060   -1.8890   -0.7740 C   0  0  0  0  0  0
    9.8650   -2.7990   -0.9710 H   0  0  0  0  0  0
    9.9450   -0.6600   -0.6350 C   0  0  0  0  0  0
   11.3000   -0.5470   -0.7400 O   0  0  0  0  0  0
   11.6810   -1.4240   -0.9160 H   0  0  0  0  0  0
    9.2170    0.4970   -0.3820 C   0  0  0  0  0  0
    9.7330    1.4480   -0.2740 H   0  0  0  0  0  0
    7.5880    2.6990    0.1620 O   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  1  0  0  0
 11 14  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 23  2  0  0  0
 14 15  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 18 21  1  0  0  0
 18 22  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 34  1  0  0  0
 26 36  2  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 34  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
483

> <s_m_entry_name>
CamMedNP_druglike.484

> <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>
   303.320

> <r_qp_dipole>
     5.179

> <r_qp_SASA>
   536.463

> <r_qp_FOSA>
    83.307

> <r_qp_FISA>
   129.145

> <r_qp_PISA>
   324.011

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   921.980

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0290950

> <r_qp_ACxDN^.5/SA>
   0.0125220

> <r_qp_glob>
   0.8539640

> <r_qp_QPpolrz>
    33.196

> <r_qp_QPlogPC16>
    10.408

> <r_qp_QPlogPoct>
    16.940

> <r_qp_QPlogPw>
    11.480

> <r_qp_QPlogPo/w>
     2.426

> <r_qp_QPlogS>
    -3.541

> <r_qp_CIQPlogS>
    -4.572

> <r_qp_QPlogHERG>
    -5.440

> <r_qp_QPPCaco>
   590.498

> <r_qp_QPlogBB>
    -0.677

> <r_qp_QPPMDCK>
   279.940

> <r_qp_QPlogKp>
    -2.662

> <r_qp_IP(eV)>
     8.388

> <r_qp_EA(eV)>
     0.958

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.155

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.749

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.551

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.043442

$$$$
ZTF_UY_027_1
                    3D
 Structure written by MMmdl.
 58 62  0  0  1  0            999 V2000
    1.3880    0.5530   -0.4630 C   0  0  2  0  0  0
    1.4340    0.2060   -1.4990 H   0  0  0  0  0  0
    0.1690    1.4940   -0.3380 C   0  0  2  0  0  0
   -1.1610    0.8260    0.0200 C   0  0  0  0  0  0
   -1.6050    0.3990   -0.8900 H   0  0  0  0  0  0
   -1.8810    1.5690    0.3860 H   0  0  0  0  0  0
   -1.0490   -0.2890    1.0400 C   0  0  0  0  0  0
   -2.0230   -0.7850    1.1330 H   0  0  0  0  0  0
   -0.8240    0.1130    2.0320 H   0  0  0  0  0  0
   -0.0120   -1.3110    0.5900 C   0  0  0  0  0  0
    1.4420   -0.7300    0.4690 C   0  0  2  0  0  0
   -0.0540    2.3190   -1.6270 C   0  0  0  0  0  0
    0.8080    2.9440   -1.8850 H   0  0  0  0  0  0
   -0.9070    2.9990   -1.5120 H   0  0  0  0  0  0
   -0.2590    1.6640   -2.4810 H   0  0  0  0  0  0
   -0.3670   -1.7120   -0.3610 H   0  0  0  0  0  0
   -0.0350   -2.1470    1.3000 H   0  0  0  0  0  0
    1.8320   -0.3600    1.9400 C   0  0  0  0  0  0
    2.8800   -0.0990    2.0720 H   0  0  0  0  0  0
    1.6220   -1.1740    2.6410 H   0  0  0  0  0  0
    1.2650    0.4940    2.3170 H   0  0  0  0  0  0
    2.4700   -1.8840   -0.1760 C   0  0  2  0  0  0
    4.0320   -1.4490   -0.3110 C   0  0  2  0  0  0
    0.8770   -2.4150   -1.6560 H   0  0  0  0  0  0
    2.3470   -3.2800   -1.8870 H   0  0  0  0  0  0
    2.2500   -1.5760   -2.3610 H   0  0  0  0  0  0
    5.7190   -1.3610    1.0980 H   0  0  0  0  0  0
    4.2020   -1.6740    1.9150 H   0  0  0  0  0  0
    4.9380   -3.3770    0.7580 C   0  0  2  0  0  0
    5.6330   -3.3740   -0.6070 C   0  0  1  0  0  0
    6.9890   -2.9150   -0.4230 O   0  0  0  0  0  0
    7.4540   -3.2150   -1.2360 H   0  0  0  0  0  0
    5.7490   -4.7150   -1.3440 C   0  0  0  0  0  0
    4.8030   -5.0480   -1.7780 H   0  0  0  0  0  0
    6.1400   -5.4890   -0.6750 H   0  0  0  0  0  0
    5.5890   -3.8070    1.5280 H   0  0  0  0  0  0
    6.7000   -4.5510   -2.4060 O   0  0  0  0  0  0
    6.7710   -5.4140   -2.8540 H   0  0  0  0  0  0
    2.2080   -2.9050    1.7660 H   0  0  0  0  0  0
    4.2700    0.0290   -0.6860 C   0  0  0  0  0  0
    3.9230    0.2320   -1.7080 H   0  0  0  0  0  0
    5.3480    0.2320   -0.6920 H   0  0  0  0  0  0
    3.7210    0.9470    0.2390 O   0  0  0  0  0  0
    2.5250    1.5470   -0.2190 C   0  0  2  0  0  0
    1.9580   -2.2990   -1.5930 C   0  0  0  0  0  0
    2.3660   -3.1770    0.7200 C   0  0  0  0  0  0
    4.8740   -2.2860   -1.3820 C   0  0  0  0  0  0
    4.2640   -2.7140   -2.1750 H   0  0  0  0  0  0
    5.5970   -1.6400   -1.8960 H   0  0  0  0  0  0
    3.5820   -4.1050    0.7280 C   0  0  0  0  0  0
    3.5140   -4.7350    1.6250 H   0  0  0  0  0  0
    3.5010   -4.8040   -0.1080 H   0  0  0  0  0  0
    1.4800   -3.7630    0.4450 H   0  0  0  0  0  0
    4.7520   -1.8680    0.9940 C   0  0  0  0  0  0
    2.7600    2.1290   -1.1190 H   0  0  0  0  0  0
    2.0170    2.4750    0.7490 O   0  0  0  0  0  0
    0.6510    2.4750    0.7110 C   0  0  0  0  0  0
   -0.0510    3.1950    1.4020 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 44  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 57  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 16  1  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  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 45  1  0  0  0
 22 46  1  0  0  0
 23 40  1  0  0  0
 23 47  1  0  0  0
 23 54  1  0  0  0
 24 45  1  0  0  0
 25 45  1  0  0  0
 26 45  1  0  0  0
 27 54  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 36  1  0  0  0
 29 50  1  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 47  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 37  1  0  0  0
 37 38  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 43 44  1  0  0  0
 44 55  1  0  0  0
 44 56  1  0  0  0
 46 50  1  0  0  0
 46 53  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 56 57  1  0  0  0
 57 58  2  0  0  0
M  END
> <s_m_entry_id>
484

> <s_m_entry_name>
CamMedNP_druglike.485

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   364.481

> <r_qp_dipole>
     9.832

> <r_qp_SASA>
   515.419

> <r_qp_FOSA>
   395.173

> <r_qp_FISA>
   120.246

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1029.582

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.150

> <r_qp_dip^2/V>
   0.0938840

> <r_qp_ACxDN^.5/SA>
   0.0196180

> <r_qp_glob>
   0.9567060

> <r_qp_QPpolrz>
    31.197

> <r_qp_QPlogPC16>
     9.588

> <r_qp_QPlogPoct>
    18.024

> <r_qp_QPlogPw>
    10.426

> <r_qp_QPlogPo/w>
     1.968

> <r_qp_QPlogS>
    -2.436

> <r_qp_CIQPlogS>
    -3.942

> <r_qp_QPlogHERG>
    -2.233

> <r_qp_QPPCaco>
   717.138

> <r_qp_QPlogBB>
    -0.674

> <r_qp_QPPMDCK>
   345.361

> <r_qp_QPlogKp>
    -3.160

> <r_qp_IP(eV)>
    10.620

> <r_qp_EA(eV)>
    -1.053

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.079

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.580

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.392

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.955863

$$$$
JFA_UY_068
                    3D
 Structure written by MMmdl.
 42 43  0  0  1  0            999 V2000
    1.0600    0.1600    0.3520 C   0  0  0  0  0  0
    2.0530    0.2100    0.7940 H   0  0  0  0  0  0
    0.2470    1.2990    0.3000 C   0  0  0  0  0  0
    0.7370    2.6180    0.8310 C   0  0  0  0  0  0
    1.3370    3.4200   -0.2150 N   0  0  0  0  0  0
    1.3900    3.0210   -1.1450 H   0  0  0  0  0  0
    1.4810    2.4680    1.6220 H   0  0  0  0  0  0
   -0.0920    3.1840    1.2740 H   0  0  0  0  0  0
   -1.0170    1.1970   -0.2960 C   0  0  0  0  0  0
   -1.6620    2.0710   -0.3640 H   0  0  0  0  0  0
   -1.4700   -0.0230   -0.8140 C   0  0  0  0  0  0
   -2.4580   -0.0510   -1.2610 H   0  0  0  0  0  0
   -0.6590   -1.1570   -0.7490 C   0  0  0  0  0  0
   -0.9790   -2.4040   -1.2140 O   0  0  0  0  0  0
   -2.2420   -2.5470   -1.8530 C   0  0  0  0  0  0
   -2.3360   -3.5870   -2.1780 H   0  0  0  0  0  0
   -2.3080   -1.9130   -2.7440 H   0  0  0  0  0  0
   -3.0620   -2.3400   -1.1580 H   0  0  0  0  0  0
    0.6060   -1.0570   -0.1640 C   0  0  0  0  0  0
    1.2450   -1.9350   -0.1130 H   0  0  0  0  0  0
    1.8620    4.6740   -0.1350 C   0  0  0  0  0  0
    1.8290    5.2710    1.0920 N   0  0  0  0  0  0
    2.3560    6.6020    1.2900 C   0  0  0  0  0  0
    2.1480    7.0750    2.7030 C   0  0  0  0  0  0
    1.8720    7.2820    0.5790 H   0  0  0  0  0  0
    3.4240    6.5930    1.0380 H   0  0  0  0  0  0
    1.4360    4.7870    1.8850 H   0  0  0  0  0  0
    2.3310    5.2090   -1.1370 O   0  0  0  0  0  0
    0.9720    7.7470    3.0620 C   0  0  0  0  0  0
    0.2040    7.9430    2.3160 H   0  0  0  0  0  0
    0.7660    8.1760    4.3790 C   0  0  0  0  0  0
   -0.1590    8.6960    4.6050 H   0  0  0  0  0  0
    1.7320    7.9320    5.3560 C   0  0  0  0  0  0
    1.6590    8.3000    6.6720 O   0  0  0  0  0  0
    0.5050    9.0300    7.0710 C   0  0  0  0  0  0
    0.6080    9.2610    8.1360 H   0  0  0  0  0  0
   -0.4030    8.4320    6.9470 H   0  0  0  0  0  0
    0.4320    9.9800    6.5310 H   0  0  0  0  0  0
    2.8990    7.2480    5.0030 C   0  0  0  0  0  0
    3.6550    7.0480    5.7590 H   0  0  0  0  0  0
    3.1060    6.8180    3.6900 C   0  0  0  0  0  0
    4.0220    6.2860    3.4430 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  9  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
  5 21  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  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
 21 22  1  0  0  0
 21 28  2  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 24 29  2  0  0  0
 24 41  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 39  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
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
485

> <s_m_entry_name>
CamMedNP_druglike.486

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   300.357

> <r_qp_dipole>
     6.513

> <r_qp_SASA>
   618.136

> <r_qp_FOSA>
   253.720

> <r_qp_FISA>
    67.977

> <r_qp_PISA>
   296.439

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1044.860

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0406040

> <r_qp_ACxDN^.5/SA>
   0.0080080

> <r_qp_glob>
   0.8056010

> <r_qp_QPpolrz>
    34.640

> <r_qp_QPlogPC16>
    10.886

> <r_qp_QPlogPoct>
    16.273

> <r_qp_QPlogPw>
    11.577

> <r_qp_QPlogPo/w>
     3.414

> <r_qp_QPlogS>
    -3.849

> <r_qp_CIQPlogS>
    -3.899

> <r_qp_QPlogHERG>
    -4.717

> <r_qp_QPPCaco>
  1111.795

> <r_qp_QPlogBB>
    -0.496

> <r_qp_QPPMDCK>
  1185.857

> <r_qp_QPlogKp>
    -1.152

> <r_qp_IP(eV)>
     9.123

> <r_qp_EA(eV)>
     0.029

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.116

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    38.348

> <r_qp_PSA>
    67.836

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
2.993351

$$$$
JW_UY_002
                    3D
 Structure written by MMmdl.
 36 37  0  0  1  0            999 V2000
    0.8840    0.7570   -0.5060 C   0  0  0  0  0  0
    0.0850    0.0420   -1.4110 C   0  0  0  0  0  0
    0.0930    0.2560   -2.4750 H   0  0  0  0  0  0
   -0.7200   -0.9650   -0.9190 C   0  0  0  0  0  0
   -0.7670   -1.2740    0.4190 C   0  0  0  0  0  0
   -0.0040   -0.5790    1.3340 C   0  0  0  0  0  0
   -0.0760   -0.8970    2.6560 O   0  0  0  0  0  0
    0.5240   -0.3230    3.1590 H   0  0  0  0  0  0
    0.8250    0.4480    0.8720 C   0  0  0  0  0  0
    1.4190    1.0200    1.5790 H   0  0  0  0  0  0
    1.7150    1.8480   -1.0270 C   0  0  0  0  0  0
    1.2820    2.4080   -1.8510 H   0  0  0  0  0  0
    2.9480    2.1140   -0.5820 C   0  0  0  0  0  0
    3.4390    1.5050    0.1690 H   0  0  0  0  0  0
   -1.5410   -1.7500   -1.6670 O   0  0  0  0  0  0
   -2.1070   -2.5950   -0.6470 C   0  0  0  0  0  0
   -1.8650   -3.6380   -0.8810 H   0  0  0  0  0  0
   -3.1970   -2.4780   -0.6600 H   0  0  0  0  0  0
   -1.6280   -2.2970    0.6790 O   0  0  0  0  0  0
    3.7960    3.1750   -1.1590 C   0  0  0  0  0  0
    3.1310    4.3290   -1.5120 N   0  0  0  0  0  0
    3.8290    5.4460   -2.1150 C   0  0  0  0  0  0
    2.9890    6.7300   -2.1190 C   0  0  0  0  0  0
    3.6750    7.8050   -2.9640 C   0  0  0  0  0  0
    3.0730    8.7190   -2.9950 H   0  0  0  0  0  0
    3.8120    7.4610   -3.9940 H   0  0  0  0  0  0
    4.6600    8.0610   -2.5580 H   0  0  0  0  0  0
    2.7550    7.2510   -0.7000 C   0  0  0  0  0  0
    2.2110    6.5200   -0.0930 H   0  0  0  0  0  0
    2.1610    8.1710   -0.7180 H   0  0  0  0  0  0
    3.7020    7.4710   -0.1960 H   0  0  0  0  0  0
    2.0110    6.5160   -2.5700 H   0  0  0  0  0  0
    4.0720    5.1450   -3.1410 H   0  0  0  0  0  0
    4.7780    5.5990   -1.5870 H   0  0  0  0  0  0
    2.1350    4.4080   -1.3550 H   0  0  0  0  0  0
    5.0060    3.0090   -1.2470 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 13 20  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
 20 21  1  0  0  0
 20 36  2  0  0  0
 21 22  1  0  0  0
 21 35  1  0  0  0
 22 23  1  0  0  0
 22 33  1  0  0  0
 22 34  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 32  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
 28 30  1  0  0  0
 28 31  1  0  0  0
M  END
> <s_m_entry_id>
486

> <s_m_entry_name>
CamMedNP_druglike.487

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   263.293

> <r_qp_dipole>
     5.163

> <r_qp_SASA>
   517.864

> <r_qp_FOSA>
   304.193

> <r_qp_FISA>
   103.834

> <r_qp_PISA>
   109.837

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   879.041

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0303230

> <r_qp_ACxDN^.5/SA>
   0.0129720

> <r_qp_glob>
   0.8569500

> <r_qp_QPpolrz>
    26.222

> <r_qp_QPlogPC16>
     8.307

> <r_qp_QPlogPoct>
    13.875

> <r_qp_QPlogPw>
     8.703

> <r_qp_QPlogPo/w>
     2.102

> <r_qp_QPlogS>
    -3.060

> <r_qp_CIQPlogS>
    -3.150

> <r_qp_QPlogHERG>
    -4.371

> <r_qp_QPPCaco>
  1026.226

> <r_qp_QPlogBB>
    -0.741

> <r_qp_QPPMDCK>
   508.748

> <r_qp_QPlogKp>
    -2.470

> <r_qp_IP(eV)>
     9.041

> <r_qp_EA(eV)>
     0.654

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.162

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.151

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.561

> <i_qp_#NandO>
5

> <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>
19

> <r_qp_Jm>
0.776241

$$$$
JDW_UD_135
                    3D
 Structure written by MMmdl.
 36 40  0  0  1  0            999 V2000
    1.4780    0.7310    0.0330 C   0  0  0  0  0  0
    0.2120    1.3500    0.0520 C   0  0  0  0  0  0
    0.1260    2.4320    0.0330 H   0  0  0  0  0  0
   -0.9410    0.5560    0.0980 C   0  0  0  0  0  0
   -1.9190    1.0300    0.1140 H   0  0  0  0  0  0
   -0.8460   -0.8350    0.1220 C   0  0  0  0  0  0
   -1.7540   -1.4340    0.1570 H   0  0  0  0  0  0
    0.3980   -1.4730    0.1000 C   0  0  0  0  0  0
    0.4700   -2.5550    0.1170 H   0  0  0  0  0  0
    1.5420   -0.6660    0.0550 C   0  0  0  0  0  0
    2.8740   -1.0180    0.0190 N   0  0  0  0  0  0
    3.2330   -1.9630    0.0140 H   0  0  0  0  0  0
    5.0900    0.1720   -0.0630 C   0  0  0  0  0  0
    3.6550    0.1050   -0.0100 C   0  0  0  0  0  0
    2.8180    1.2010   -0.0130 C   0  0  0  0  0  0
    5.6530    1.4350    0.1040 N   0  0  0  0  0  0
    4.8230    2.5850    0.4880 C   0  0  1  0  0  0
    3.3830    2.5750   -0.0820 C   0  0  0  0  0  0
    5.3160    3.5160    0.1850 H   0  0  0  0  0  0
    4.7700    2.5970    1.9180 O   0  0  0  0  0  0
    4.3520    3.4320    2.1860 H   0  0  0  0  0  0
    3.4090    2.8810   -1.1360 H   0  0  0  0  0  0
    2.7480    3.2780    0.4660 H   0  0  0  0  0  0
    5.7640   -0.9080   -0.2890 N   0  0  0  0  0  0
    7.1570   -0.8000   -0.3880 C   0  0  0  0  0  0
    7.8230    0.4210   -0.2850 C   0  0  0  0  0  0
    7.0220    1.6310   -0.0350 C   0  0  0  0  0  0
    7.9080   -1.9580   -0.6160 C   0  0  0  0  0  0
    7.4020   -2.9160   -0.7020 H   0  0  0  0  0  0
    9.2980   -1.8930   -0.7380 C   0  0  0  0  0  0
    9.8700   -2.8000   -0.9170 H   0  0  0  0  0  0
    9.9510   -0.6650   -0.6340 C   0  0  0  0  0  0
   11.0330   -0.6140   -0.7290 H   0  0  0  0  0  0
    9.2140    0.4970   -0.4060 C   0  0  0  0  0  0
    9.7270    1.4530   -0.3220 H   0  0  0  0  0  0
    7.5840    2.7210    0.0330 O   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  1  0  0  0
 11 14  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 24  2  0  0  0
 14 15  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 20 21  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 34  1  0  0  0
 27 36  2  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
487

> <s_m_entry_name>
CamMedNP_druglike.488

> <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>
   303.320

> <r_qp_dipole>
     3.342

> <r_qp_SASA>
   532.500

> <r_qp_FOSA>
    54.902

> <r_qp_FISA>
   114.340

> <r_qp_PISA>
   363.258

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   918.221

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0121610

> <r_qp_ACxDN^.5/SA>
   0.0088260

> <r_qp_glob>
   0.8579800

> <r_qp_QPpolrz>
    33.420

> <r_qp_QPlogPC16>
    10.333

> <r_qp_QPlogPoct>
    15.308

> <r_qp_QPlogPw>
    10.123

> <r_qp_QPlogPo/w>
     2.643

> <r_qp_QPlogS>
    -3.946

> <r_qp_CIQPlogS>
    -4.638

> <r_qp_QPlogHERG>
    -5.562

> <r_qp_QPPCaco>
   815.862

> <r_qp_QPlogBB>
    -0.532

> <r_qp_QPPMDCK>
   397.025

> <r_qp_QPlogKp>
    -2.251

> <r_qp_IP(eV)>
     8.416

> <r_qp_EA(eV)>
     0.979

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.182

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.535

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.952

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.116345

$$$$
LBS_UY_063_1
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    1.1710    0.1490    0.1610 C   0  0  2  0  0  0
    1.0750   -0.0470    1.6960 C   0  0  0  0  0  0
    1.7690   -0.8050    2.0660 H   0  0  0  0  0  0
    0.0800   -0.3470    2.0210 H   0  0  0  0  0  0
    1.2910    0.8810    2.2350 H   0  0  0  0  0  0
    0.0970    1.1970   -0.2890 C   0  0  0  0  0  0
    0.5390    1.9360   -0.9700 H   0  0  0  0  0  0
   -0.2470    1.7740    0.5800 H   0  0  0  0  0  0
   -1.1260    0.6270   -1.0130 C   0  0  0  0  0  0
   -0.8930    0.4840   -2.0750 H   0  0  0  0  0  0
   -1.9270    1.3760   -0.9680 H   0  0  0  0  0  0
   -1.6080   -0.6830   -0.4050 C   0  0  2  0  0  0
   -1.9900   -0.4050    0.9400 O   0  0  0  0  0  0
   -2.5070   -1.1600    1.2660 H   0  0  0  0  0  0
   -2.5270   -0.9860   -0.9220 H   0  0  0  0  0  0
   -0.5250   -1.8030   -0.5200 C   0  0  0  0  0  0
   -0.8080   -2.5690   -1.8460 C   0  0  0  0  0  0
   -0.7610   -1.9010   -2.7140 H   0  0  0  0  0  0
   -1.8060   -3.0210   -1.8340 H   0  0  0  0  0  0
   -0.0900   -3.3780   -2.0110 H   0  0  0  0  0  0
    5.9020   -0.7610    0.0460 H   0  0  0  0  0  0
    5.4820    0.9410    0.4690 H   0  0  0  0  0  0
    3.8450    2.9710   -0.2520 C   0  0  0  0  0  0
   -0.6700   -2.8430    0.6120 C   0  0  0  0  0  0
   -1.7030   -3.2060    0.6770 H   0  0  0  0  0  0
   -0.4020   -2.4380    1.5900 H   0  0  0  0  0  0
   -0.0420   -3.7240    0.4390 H   0  0  0  0  0  0
    0.9320   -1.1910   -0.6290 C   0  0  2  0  0  0
    1.0510   -0.9070   -1.6880 H   0  0  0  0  0  0
    2.0540   -2.2210   -0.3760 C   0  0  0  0  0  0
    1.8900   -3.1240   -0.9740 H   0  0  0  0  0  0
    2.0630   -2.5360    0.6740 H   0  0  0  0  0  0
    3.4190   -1.6540   -0.7450 C   0  0  0  0  0  0
    3.6860   -0.3660   -0.0210 C   0  0  2  0  0  0
    3.4680   -1.4730   -1.8260 H   0  0  0  0  0  0
    4.1870   -2.4030   -0.5180 H   0  0  0  0  0  0
    5.1260   -0.0710    0.3570 C   0  0  0  0  0  0
    4.1730   -0.5440    1.3170 O   0  0  0  0  0  0
    2.6190    0.7190   -0.1950 C   0  0  2  0  0  0
    2.6010    0.9280   -1.2760 H   0  0  0  0  0  0
    2.9270    2.0630    0.5280 C   0  0  0  0  0  0
    3.6700    3.0020   -1.3280 H   0  0  0  0  0  0
    4.7890    3.7720    0.2610 C   0  0  0  0  0  0
    5.5780    4.6600   -0.6130 C   0  0  0  0  0  0
    5.4010    4.8500   -1.8060 O   0  0  0  0  0  0
    5.2370    4.0050    1.6600 C   0  0  2  0  0  0
    6.5850    4.6540    1.4320 C   0  0  0  0  0  0
    6.5300    5.2720    0.1470 O   0  0  0  0  0  0
    7.4170    3.9400    1.4530 H   0  0  0  0  0  0
    6.7860    5.4200    2.1890 H   0  0  0  0  0  0
    5.3720    2.8110    2.4040 O   0  0  0  0  0  0
    5.5110    3.0510    3.3360 H   0  0  0  0  0  0
    4.5420    4.6860    2.1650 H   0  0  0  0  0  0
    2.0040    2.6380    0.6580 H   0  0  0  0  0  0
    3.3040    1.8740    1.5360 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  1 39  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 15  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 21 37  1  0  0  0
 22 37  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 23 43  2  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
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 34 37  1  0  0  0
 34 38  1  0  0  0
 34 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 54  1  0  0  0
 41 55  1  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 44 45  2  0  0  0
 44 48  1  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 46 53  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
488

> <s_m_entry_name>
CamMedNP_druglike.489

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   350.454

> <r_qp_dipole>
     4.103

> <r_qp_SASA>
   544.044

> <r_qp_FOSA>
   422.819

> <r_qp_FISA>
   115.914

> <r_qp_PISA>
     5.310

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1056.398

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     8.400

> <r_qp_dip^2/V>
   0.0159370

> <r_qp_ACxDN^.5/SA>
   0.0218350

> <r_qp_glob>
   0.9220400

> <r_qp_QPpolrz>
    32.963

> <r_qp_QPlogPC16>
     9.626

> <r_qp_QPlogPoct>
    18.185

> <r_qp_QPlogPw>
    11.953

> <r_qp_QPlogPo/w>
     1.669

> <r_qp_QPlogS>
    -2.694

> <r_qp_CIQPlogS>
    -3.036

> <r_qp_QPlogHERG>
    -2.819

> <r_qp_QPPCaco>
   788.285

> <r_qp_QPlogBB>
    -0.647

> <r_qp_QPPMDCK>
   382.540

> <r_qp_QPlogKp>
    -3.157

> <r_qp_IP(eV)>
    10.369

> <r_qp_EA(eV)>
     0.206

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.197

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.563

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.209

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
3

> <i_qp_#in56>
14

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.493781

$$$$
OTH_SA_010
                    3D
 Structure written by MMmdl.
 30 33  0  0  1  0            999 V2000
    1.3730    0.6720    0.1560 C   0  0  0  0  0  0
    0.2010    1.3510    0.4680 C   0  0  0  0  0  0
    0.2300    2.4090    0.6990 H   0  0  0  0  0  0
   -0.9890    0.6280    0.4690 C   0  0  0  0  0  0
   -2.1800    1.2240    0.7690 O   0  0  0  0  0  0
   -2.0230    2.1640    0.9600 H   0  0  0  0  0  0
   -1.0090   -0.7340    0.1590 C   0  0  0  0  0  0
   -1.9530   -1.2730    0.1630 H   0  0  0  0  0  0
    0.1760   -1.4010   -0.1620 C   0  0  0  0  0  0
    0.1500   -2.4580   -0.4130 H   0  0  0  0  0  0
    1.3780   -0.6970   -0.1580 C   0  0  0  0  0  0
    2.7070   -1.2760   -0.5220 C   0  0  1  0  0  0
    2.9100   -0.9720   -1.5640 H   0  0  0  0  0  0
    3.7190   -0.6900    0.4590 C   0  0  2  0  0  0
    3.4270   -0.8080    1.5120 H   0  0  0  0  0  0
    3.8390    0.7660    0.1490 C   0  0  0  0  0  0
    4.8880    1.3780    0.0000 O   0  0  0  0  0  0
    2.5870    1.4130    0.1320 O   0  0  0  0  0  0
    2.8560   -2.7100   -0.4720 O   0  0  0  0  0  0
    4.2230   -2.8240   -0.3000 C   0  0  0  0  0  0
    4.8140   -1.6510    0.1780 C   0  0  0  0  0  0
    4.9540   -3.9660   -0.5550 C   0  0  0  0  0  0
    4.4730   -4.8670   -0.9190 H   0  0  0  0  0  0
    6.3330   -3.9140   -0.3360 C   0  0  0  0  0  0
    6.9310   -4.7980   -0.5360 H   0  0  0  0  0  0
    6.9270   -2.7320    0.1400 C   0  0  0  0  0  0
    8.2730   -2.6660    0.3680 O   0  0  0  0  0  0
    8.6730   -3.5210    0.1350 H   0  0  0  0  0  0
    6.1730   -1.5900    0.4120 C   0  0  0  0  0  0
    6.6450   -0.6950    0.8030 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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 19  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 21  1  0  0  0
 16 17  2  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
 21 29  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 29  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
489

> <s_m_entry_name>
CamMedNP_druglike.490

> <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>
   270.241

> <r_qp_dipole>
     3.179

> <r_qp_SASA>
   457.249

> <r_qp_FOSA>
    35.678

> <r_qp_FISA>
   162.270

> <r_qp_PISA>
   259.301

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   777.579

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0129930

> <r_qp_ACxDN^.5/SA>
   0.0146910

> <r_qp_glob>
   0.8943520

> <r_qp_QPpolrz>
    26.157

> <r_qp_QPlogPC16>
     8.983

> <r_qp_QPlogPoct>
    14.363

> <r_qp_QPlogPw>
    10.854

> <r_qp_QPlogPo/w>
     1.287

> <r_qp_QPlogS>
    -2.735

> <r_qp_CIQPlogS>
    -3.696

> <r_qp_QPlogHERG>
    -4.478

> <r_qp_QPPCaco>
   286.480

> <r_qp_QPlogBB>
    -0.910

> <r_qp_QPPMDCK>
   128.096

> <r_qp_QPlogKp>
    -3.405

> <r_qp_IP(eV)>
     9.014

> <r_qp_EA(eV)>
     0.255

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.213

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.460

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.368

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.196055

$$$$
PTA_UDS_058
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.2280    0.6610   -0.2020 C   0  0  0  0  0  0
   -0.0150    1.2570   -0.4410 C   0  0  0  0  0  0
   -0.0800    2.3060   -0.7200 H   0  0  0  0  0  0
   -1.1800    0.5000   -0.3200 C   0  0  0  0  0  0
   -2.1480    0.9600   -0.5040 H   0  0  0  0  0  0
   -1.1020   -0.8460    0.0380 C   0  0  0  0  0  0
   -2.0110   -1.4350    0.1320 H   0  0  0  0  0  0
    0.1420   -1.4380    0.2750 C   0  0  0  0  0  0
    0.1800   -2.4890    0.5520 H   0  0  0  0  0  0
    1.3170   -0.6890    0.1570 C   0  0  0  0  0  0
    2.5690   -1.2670    0.3900 N   0  0  0  0  0  0
    2.5980   -2.2440    0.6490 H   0  0  0  0  0  0
    3.7800   -0.5650    0.2860 C   0  0  0  0  0  0
    3.7860    0.7950   -0.0680 C   0  0  0  0  0  0
    2.4770    1.4520   -0.3260 C   0  0  0  0  0  0
    2.3860    2.6340   -0.6390 O   0  0  0  0  0  0
    4.9940   -1.2310    0.5260 C   0  0  0  0  0  0
    4.9530   -2.2860    0.7810 H   0  0  0  0  0  0
    6.2230   -0.5640    0.4300 C   0  0  0  0  0  0
    7.4380   -1.1700    0.6020 O   0  0  0  0  0  0
    7.4600   -2.5630    0.8840 C   0  0  0  0  0  0
    8.5060   -2.8680    0.9760 H   0  0  0  0  0  0
    7.0160   -3.1390    0.0660 H   0  0  0  0  0  0
    6.9660   -2.7800    1.8370 H   0  0  0  0  0  0
    6.2190    0.8010    0.1110 C   0  0  0  0  0  0
    7.3310    1.6020   -0.0310 O   0  0  0  0  0  0
    8.3430    1.4160    0.9560 C   0  0  0  0  0  0
    8.8740    2.3670    1.0670 H   0  0  0  0  0  0
    9.0720    0.6730    0.6180 H   0  0  0  0  0  0
    7.9320    1.1520    1.9370 H   0  0  0  0  0  0
    5.0070    1.4620   -0.1600 C   0  0  0  0  0  0
    5.0820    2.7870   -0.5080 O   0  0  0  0  0  0
    6.0360    3.0000   -0.5310 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  1  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 31  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 31  2  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
 31 32  1  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
490

> <s_m_entry_name>
CamMedNP_druglike.491

> <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>
   271.272

> <r_qp_dipole>
     8.327

> <r_qp_SASA>
   490.690

> <r_qp_FOSA>
   174.256

> <r_qp_FISA>
    95.254

> <r_qp_PISA>
   221.181

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   836.387

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0829010

> <r_qp_ACxDN^.5/SA>
   0.0076420

> <r_qp_glob>
   0.8749080

> <r_qp_QPpolrz>
    27.504

> <r_qp_QPlogPC16>
     8.474

> <r_qp_QPlogPoct>
    13.332

> <r_qp_QPlogPw>
     7.549

> <r_qp_QPlogPo/w>
     2.564

> <r_qp_QPlogS>
    -3.769

> <r_qp_CIQPlogS>
    -4.067

> <r_qp_QPlogHERG>
    -4.611

> <r_qp_QPPCaco>
  1237.685

> <r_qp_QPlogBB>
    -0.447

> <r_qp_QPPMDCK>
   622.946

> <r_qp_QPlogKp>
    -2.208

> <r_qp_IP(eV)>
     8.190

> <r_qp_EA(eV)>
     0.399

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.062

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.203

> <i_qp_#NandO>
5

> <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>
20

> <r_qp_Jm>
0.630026

$$$$
PTA_UDS_226
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.1290    0.2170    0.3570 C   0  0  0  0  0  0
   -0.1500    0.7900    0.4660 C   0  0  0  0  0  0
   -0.2830    1.8070    0.1090 H   0  0  0  0  0  0
   -1.2210    0.0820    1.0260 C   0  0  0  0  0  0
   -2.4740    0.6030    1.2060 O   0  0  0  0  0  0
   -2.7020    1.9510    0.8150 C   0  0  0  0  0  0
   -3.7440    2.1930    1.0460 H   0  0  0  0  0  0
   -2.5630    2.0780   -0.2630 H   0  0  0  0  0  0
   -2.0680    2.6400    1.3830 H   0  0  0  0  0  0
   -1.0000   -1.2330    1.4600 C   0  0  0  0  0  0
   -1.9350   -2.0640    2.0380 O   0  0  0  0  0  0
   -3.2220   -2.0470    1.4250 C   0  0  0  0  0  0
   -3.6780   -3.0290    1.5890 H   0  0  0  0  0  0
   -3.1720   -1.8840    0.3420 H   0  0  0  0  0  0
   -3.8640   -1.3050    1.9080 H   0  0  0  0  0  0
    0.2870   -1.7980    1.3800 C   0  0  0  0  0  0
    1.3520   -1.0890    0.8250 C   0  0  0  0  0  0
    0.4400   -3.0730    1.8620 O   0  0  0  0  0  0
   -0.4340   -3.3270    2.2180 H   0  0  0  0  0  0
    2.7250   -1.6460    0.7020 C   0  0  0  0  0  0
    3.0120   -2.7750    1.0850 O   0  0  0  0  0  0
    3.7960   -0.8170    0.0960 C   0  0  0  0  0  0
    3.4820    0.4730   -0.3460 C   0  0  0  0  0  0
    2.1770    0.9580   -0.2100 N   0  0  0  0  0  0
    1.9830    1.8940   -0.5400 H   0  0  0  0  0  0
    5.0950   -1.3210   -0.0310 C   0  0  0  0  0  0
    5.3350   -2.3240    0.3130 H   0  0  0  0  0  0
    6.0900   -0.5300   -0.6040 C   0  0  0  0  0  0
    7.1010   -0.9160   -0.7050 H   0  0  0  0  0  0
    5.7870    0.7580   -1.0470 C   0  0  0  0  0  0
    6.5640    1.3740   -1.4940 H   0  0  0  0  0  0
    4.4880    1.2580   -0.9180 C   0  0  0  0  0  0
    4.2730    2.2630   -1.2700 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  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  2  0  0  0
 16 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
491

> <s_m_entry_name>
CamMedNP_druglike.492

> <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>
   271.272

> <r_qp_dipole>
     8.325

> <r_qp_SASA>
   490.190

> <r_qp_FOSA>
   174.296

> <r_qp_FISA>
    95.241

> <r_qp_PISA>
   220.652

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   835.881

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0829150

> <r_qp_ACxDN^.5/SA>
   0.0076500

> <r_qp_glob>
   0.8754480

> <r_qp_QPpolrz>
    27.479

> <r_qp_QPlogPC16>
     8.468

> <r_qp_QPlogPoct>
    13.324

> <r_qp_QPlogPw>
     7.544

> <r_qp_QPlogPo/w>
     2.561

> <r_qp_QPlogS>
    -3.760

> <r_qp_CIQPlogS>
    -4.067

> <r_qp_QPlogHERG>
    -4.600

> <r_qp_QPPCaco>
  1238.025

> <r_qp_QPlogBB>
    -0.446

> <r_qp_QPPMDCK>
   623.131

> <r_qp_QPlogKp>
    -2.209

> <r_qp_IP(eV)>
     8.189

> <r_qp_EA(eV)>
     0.399

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.061

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.208

> <i_qp_#NandO>
5

> <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>
20

> <r_qp_Jm>
0.640375

$$$$
AN_UY_016
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.2620    0.6500   -0.6400 C   0  0  0  0  0  0
    0.1520    1.2550   -1.2340 C   0  0  0  0  0  0
    0.1920    2.3080   -1.4960 H   0  0  0  0  0  0
   -0.9860    0.4910   -1.4790 C   0  0  0  0  0  0
   -2.0970    1.0340   -2.0570 O   0  0  0  0  0  0
   -1.9310    1.9740   -2.2400 H   0  0  0  0  0  0
   -1.0290   -0.8590   -1.1400 C   0  0  0  0  0  0
   -1.9250   -1.4410   -1.3370 H   0  0  0  0  0  0
    0.0810   -1.4610   -0.5460 C   0  0  0  0  0  0
    0.0490   -2.5150   -0.2810 H   0  0  0  0  0  0
    1.2260   -0.7000   -0.2980 C   0  0  0  0  0  0
    2.4090   -1.3090    0.3250 C   0  0  0  0  0  0
    2.4090   -2.4950    0.6340 O   0  0  0  0  0  0
    3.5800   -0.4230    0.5480 C   0  0  0  0  0  0
    4.8180   -0.9020    1.1860 C   0  0  0  0  0  0
    3.4570    0.8570    0.1710 C   0  0  0  0  0  0
    4.2300    1.6050    0.3000 H   0  0  0  0  0  0
    2.3610    1.4400   -0.4180 O   0  0  0  0  0  0
    4.7690   -1.5540    2.4210 C   0  0  0  0  0  0
    3.8180   -1.7240    2.9230 H   0  0  0  0  0  0
    5.9420   -2.0040    3.0310 C   0  0  0  0  0  0
    5.8820   -2.5100    3.9930 H   0  0  0  0  0  0
    7.1920   -1.8190    2.4270 C   0  0  0  0  0  0
    8.2220   -2.3230    3.1730 O   0  0  0  0  0  0
    9.5460   -2.1870    2.6790 C   0  0  0  0  0  0
   10.2200   -2.6360    3.4170 H   0  0  0  0  0  0
    9.8300   -1.1340    2.5830 H   0  0  0  0  0  0
    9.6800   -2.7380    1.7430 H   0  0  0  0  0  0
    7.2440   -1.1750    1.1860 C   0  0  0  0  0  0
    8.4320   -0.9720    0.5400 O   0  0  0  0  0  0
    8.2710   -0.5430   -0.3170 H   0  0  0  0  0  0
    6.0670   -0.7200    0.5720 C   0  0  0  0  0  0
    6.1160   -0.2290   -0.3980 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 19  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 18  1  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
 23 29  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
 29 30  1  0  0  0
 29 32  2  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
492

> <s_m_entry_name>
CamMedNP_druglike.493

> <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>
-1

> <r_qp_mol_MW>
   284.268

> <r_qp_dipole>
     5.898

> <r_qp_SASA>
   498.171

> <r_qp_FOSA>
    87.919

> <r_qp_FISA>
   127.725

> <r_qp_PISA>
   282.527

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   852.547

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0408070

> <r_qp_ACxDN^.5/SA>
   0.0134840

> <r_qp_glob>
   0.8728350

> <r_qp_QPpolrz>
    28.095

> <r_qp_QPlogPC16>
     9.511

> <r_qp_QPlogPoct>
    15.180

> <r_qp_QPlogPw>
    10.434

> <r_qp_QPlogPo/w>
     1.989

> <r_qp_QPlogS>
    -3.064

> <r_qp_CIQPlogS>
    -4.033

> <r_qp_QPlogHERG>
    -4.937

> <r_qp_QPPCaco>
   609.091

> <r_qp_QPlogBB>
    -0.795

> <r_qp_QPPMDCK>
   289.479

> <r_qp_QPlogKp>
    -2.494

> <r_qp_IP(eV)>
     8.698

> <r_qp_EA(eV)>
     0.621

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.132

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.433

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.514

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.786339

$$$$
AN_UY_103
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.4290    0.4960   -0.6790 C   0  0  0  0  0  0
    0.3440    1.2000   -1.2000 C   0  0  0  0  0  0
    0.5040    2.0730   -1.8260 H   0  0  0  0  0  0
   -0.9500    0.7760   -0.9120 C   0  0  0  0  0  0
   -1.9840    1.4920   -1.4400 O   0  0  0  0  0  0
   -2.8230    1.0880   -1.1610 H   0  0  0  0  0  0
   -1.1750   -0.3420   -0.1100 C   0  0  0  0  0  0
   -2.1820   -0.6780    0.1190 H   0  0  0  0  0  0
   -0.0860   -1.0440    0.4110 C   0  0  0  0  0  0
   -0.2560   -1.9170    1.0380 H   0  0  0  0  0  0
    1.2150   -0.6210    0.1230 C   0  0  0  0  0  0
    2.3740   -1.3450    0.6600 C   0  0  0  0  0  0
    2.2160   -2.3330    1.3680 O   0  0  0  0  0  0
    3.7190   -0.8180    0.3070 C   0  0  0  0  0  0
    4.9650   -1.4580    0.7660 C   0  0  0  0  0  0
    3.7580    0.2640   -0.4830 C   0  0  0  0  0  0
    4.6720    0.7320   -0.8280 H   0  0  0  0  0  0
    2.6830    0.9520   -0.9930 O   0  0  0  0  0  0
    5.1540   -2.8400    0.6100 C   0  0  0  0  0  0
    4.3780   -3.4530    0.1530 H   0  0  0  0  0  0
    6.3340   -3.4650    1.0380 C   0  0  0  0  0  0
    6.4250   -4.5370    0.8930 H   0  0  0  0  0  0
    7.3440   -2.7120    1.6310 C   0  0  0  0  0  0
    8.5460   -3.1780    2.0960 O   0  0  0  0  0  0
    8.7840   -4.5740    1.9540 C   0  0  0  0  0  0
    9.7750   -4.7870    2.3650 H   0  0  0  0  0  0
    8.7900   -4.8680    0.8990 H   0  0  0  0  0  0
    8.0540   -5.1590    2.5240 H   0  0  0  0  0  0
    7.1490   -1.3360    1.7890 C   0  0  0  0  0  0
    8.1260   -0.5740    2.3730 O   0  0  0  0  0  0
    8.8390   -1.2070    2.5890 H   0  0  0  0  0  0
    5.9810   -0.7060    1.3700 C   0  0  0  0  0  0
    5.8760    0.3640    1.5270 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 19  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 18  1  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
 23 29  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
 29 30  1  0  0  0
 29 32  2  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
493

> <s_m_entry_name>
CamMedNP_druglike.494

> <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>
-2

> <r_qp_mol_MW>
   284.268

> <r_qp_dipole>
     2.764

> <r_qp_SASA>
   509.048

> <r_qp_FOSA>
    93.104

> <r_qp_FISA>
   147.610

> <r_qp_PISA>
   268.335

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   862.043

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0088610

> <r_qp_ACxDN^.5/SA>
   0.0131960

> <r_qp_glob>
   0.8605150

> <r_qp_QPpolrz>
    28.339

> <r_qp_QPlogPC16>
     9.580

> <r_qp_QPlogPoct>
    14.870

> <r_qp_QPlogPw>
    10.499

> <r_qp_QPlogPo/w>
     1.884

> <r_qp_QPlogS>
    -3.241

> <r_qp_CIQPlogS>
    -4.033

> <r_qp_QPlogHERG>
    -5.069

> <r_qp_QPPCaco>
   394.565

> <r_qp_QPlogBB>
    -1.007

> <r_qp_QPPMDCK>
   181.051

> <r_qp_QPlogKp>
    -2.911

> <r_qp_IP(eV)>
     8.744

> <r_qp_EA(eV)>
     0.565

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.117

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.442

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.718

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.200366

$$$$
AN_UY_105
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.4330    0.4140   -0.6320 C   0  0  0  0  0  0
    0.3500    1.1170   -1.1660 C   0  0  0  0  0  0
    0.5260    1.9820   -1.8020 H   0  0  0  0  0  0
   -0.9590    0.7190   -0.8900 C   0  0  0  0  0  0
   -1.9250    1.4920   -1.4730 O   0  0  0  0  0  0
   -3.2800    1.1400   -1.2210 C   0  0  0  0  0  0
   -3.9150    1.8550   -1.7520 H   0  0  0  0  0  0
   -3.5150    1.2140   -0.1540 H   0  0  0  0  0  0
   -3.5060    0.1410   -1.6080 H   0  0  0  0  0  0
   -1.1740   -0.3920   -0.0750 C   0  0  0  0  0  0
   -2.1810   -0.7240    0.1530 H   0  0  0  0  0  0
   -0.0840   -1.0960    0.4590 C   0  0  0  0  0  0
   -0.3340   -2.1810    1.2520 O   0  0  0  0  0  0
   -1.2900   -2.3190    1.3500 H   0  0  0  0  0  0
    1.2300   -0.6970    0.1860 C   0  0  0  0  0  0
    2.4180   -1.3920    0.7220 C   0  0  0  0  0  0
    2.3340   -2.3710    1.4530 O   0  0  0  0  0  0
    3.7500   -0.8460    0.3390 C   0  0  0  0  0  0
    5.0160   -1.4580    0.7850 C   0  0  0  0  0  0
    3.7660    0.2240   -0.4650 C   0  0  0  0  0  0
    4.6700    0.6980   -0.8280 H   0  0  0  0  0  0
    2.6770    0.8860   -0.9660 O   0  0  0  0  0  0
    5.2430   -2.8310    0.6050 C   0  0  0  0  0  0
    4.4830   -3.4580    0.1410 H   0  0  0  0  0  0
    6.4410   -3.4190    1.0200 C   0  0  0  0  0  0
    6.5880   -4.4840    0.8680 H   0  0  0  0  0  0
    7.4180   -2.6310    1.6210 C   0  0  0  0  0  0
    8.6020   -3.1640    2.0420 O   0  0  0  0  0  0
    8.5820   -4.1220    1.8820 H   0  0  0  0  0  0
    7.2120   -1.2700    1.8140 C   0  0  0  0  0  0
    7.9800   -0.6670    2.2910 H   0  0  0  0  0  0
    6.0140   -0.6840    1.4000 C   0  0  0  0  0  0
    5.8660    0.3800    1.5720 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 23  2  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 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
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
494

> <s_m_entry_name>
CamMedNP_druglike.495

> <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>
-1

> <r_qp_mol_MW>
   284.268

> <r_qp_dipole>
     4.703

> <r_qp_SASA>
   499.130

> <r_qp_FOSA>
    93.139

> <r_qp_FISA>
   130.985

> <r_qp_PISA>
   275.005

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   854.158

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0259000

> <r_qp_ACxDN^.5/SA>
   0.0075130

> <r_qp_glob>
   0.8722560

> <r_qp_QPpolrz>
    28.087

> <r_qp_QPlogPC16>
     9.267

> <r_qp_QPlogPoct>
    12.982

> <r_qp_QPlogPw>
     7.958

> <r_qp_QPlogPo/w>
     2.490

> <r_qp_QPlogS>
    -3.410

> <r_qp_CIQPlogS>
    -4.447

> <r_qp_QPlogHERG>
    -4.911

> <r_qp_QPPCaco>
   567.237

> <r_qp_QPlogBB>
    -0.825

> <r_qp_QPPMDCK>
   268.039

> <r_qp_QPlogKp>
    -2.581

> <r_qp_IP(eV)>
     8.833

> <r_qp_EA(eV)>
     0.399

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.066

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.814

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.590

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.290104

$$$$
PTA_UDS_082
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.0920    0.5020   -0.6920 C   0  0  0  0  0  0
   -0.0880    1.2490   -0.7370 C   0  0  0  0  0  0
   -0.1040    2.2040   -1.2580 H   0  0  0  0  0  0
   -1.2480    0.7800   -0.1200 C   0  0  0  0  0  0
   -2.3310    1.6070   -0.2380 O   0  0  0  0  0  0
   -3.5430    1.1840    0.3760 C   0  0  0  0  0  0
   -4.2980    1.9530    0.1900 H   0  0  0  0  0  0
   -3.4230    1.0890    1.4600 H   0  0  0  0  0  0
   -3.9030    0.2490   -0.0660 H   0  0  0  0  0  0
   -1.2170   -0.4470    0.5430 C   0  0  0  0  0  0
   -2.1050   -0.8350    1.0290 H   0  0  0  0  0  0
   -0.0310   -1.1940    0.5860 C   0  0  0  0  0  0
   -0.0400   -2.3930    1.2440 O   0  0  0  0  0  0
   -0.9160   -2.5680    1.6220 H   0  0  0  0  0  0
    1.1350   -0.7250   -0.0300 C   0  0  0  0  0  0
    2.4150   -1.4620   -0.0160 C   0  0  0  0  0  0
    2.5460   -2.5420    0.5480 O   0  0  0  0  0  0
    3.5660   -0.8310   -0.7200 C   0  0  0  0  0  0
    4.8920   -1.4710   -0.8030 C   0  0  0  0  0  0
    3.3490    0.3480   -1.3140 C   0  0  0  0  0  0
    4.1000    0.8950   -1.8730 H   0  0  0  0  0  0
    2.1740    1.0510   -1.3320 O   0  0  0  0  0  0
    5.0150   -2.7950   -1.2520 C   0  0  0  0  0  0
    4.1310   -3.3640   -1.5350 H   0  0  0  0  0  0
    6.2680   -3.4090   -1.3380 C   0  0  0  0  0  0
    6.3310   -4.4340   -1.6880 H   0  0  0  0  0  0
    7.4050   -2.6960   -0.9720 C   0  0  0  0  0  0
    8.6480   -3.2560   -1.0410 O   0  0  0  0  0  0
    8.5530   -4.1790   -1.3280 H   0  0  0  0  0  0
    7.3070   -1.3860   -0.5200 C   0  0  0  0  0  0
    8.2020   -0.8420   -0.2310 H   0  0  0  0  0  0
    6.0540   -0.7740   -0.4330 C   0  0  0  0  0  0
    5.9960    0.2470   -0.0640 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 19 23  2  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 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
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
495

> <s_m_entry_name>
CamMedNP_druglike.496

> <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>
-1

> <r_qp_mol_MW>
   284.268

> <r_qp_dipole>
     4.708

> <r_qp_SASA>
   499.047

> <r_qp_FOSA>
    93.125

> <r_qp_FISA>
   131.001

> <r_qp_PISA>
   274.921

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   854.054

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0259500

> <r_qp_ACxDN^.5/SA>
   0.0075140

> <r_qp_glob>
   0.8723290

> <r_qp_QPpolrz>
    28.082

> <r_qp_QPlogPC16>
     9.266

> <r_qp_QPlogPoct>
    12.982

> <r_qp_QPlogPw>
     7.957

> <r_qp_QPlogPo/w>
     2.489

> <r_qp_QPlogS>
    -3.409

> <r_qp_CIQPlogS>
    -4.447

> <r_qp_QPlogHERG>
    -4.909

> <r_qp_QPPCaco>
   567.051

> <r_qp_QPlogBB>
    -0.825

> <r_qp_QPPMDCK>
   267.944

> <r_qp_QPlogKp>
    -2.581

> <r_qp_IP(eV)>
     8.837

> <r_qp_EA(eV)>
     0.400

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.065

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.806

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.603

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.290684

$$$$
PTA_UDS_308
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.4680    0.4580   -0.7960 C   0  0  0  0  0  0
    0.4400    1.2050   -1.3800 C   0  0  0  0  0  0
    0.6720    2.1460   -1.8680 H   0  0  0  0  0  0
   -0.8620    0.7260   -1.3230 C   0  0  0  0  0  0
   -1.9010    1.4150   -1.8760 O   0  0  0  0  0  0
   -1.5630    2.2330   -2.2770 H   0  0  0  0  0  0
   -1.1490   -0.4820   -0.6960 C   0  0  0  0  0  0
   -2.1780   -0.8280   -0.6710 H   0  0  0  0  0  0
   -0.1160   -1.2240   -0.1150 C   0  0  0  0  0  0
   -0.4270   -2.4070    0.4940 O   0  0  0  0  0  0
   -1.3820   -2.5710    0.4380 H   0  0  0  0  0  0
    1.2050   -0.7590   -0.1600 C   0  0  0  0  0  0
    2.3430   -1.4900    0.4360 C   0  0  0  0  0  0
    2.2060   -2.5630    1.0120 O   0  0  0  0  0  0
    3.6880   -0.8620    0.3140 C   0  0  0  0  0  0
    4.9090   -1.4920    0.8470 C   0  0  0  0  0  0
    3.7650    0.3040   -0.3370 C   0  0  0  0  0  0
    4.6880    0.8440   -0.5080 H   0  0  0  0  0  0
    2.7250    0.9990   -0.8960 O   0  0  0  0  0  0
    5.2320   -2.8140    0.5150 C   0  0  0  0  0  0
    4.5740   -3.3950   -0.1300 H   0  0  0  0  0  0
    6.3980   -3.4170    1.0060 C   0  0  0  0  0  0
    6.5990   -4.4430    0.7170 H   0  0  0  0  0  0
    7.2580   -2.7040    1.8400 C   0  0  0  0  0  0
    8.4260   -3.1680    2.3820 O   0  0  0  0  0  0
    8.7820   -4.5120    2.0820 C   0  0  0  0  0  0
    9.7250   -4.7300    2.5930 H   0  0  0  0  0  0
    8.9470   -4.6460    1.0080 H   0  0  0  0  0  0
    8.0300   -5.2140    2.4590 H   0  0  0  0  0  0
    6.9380   -1.3880    2.1820 C   0  0  0  0  0  0
    7.5980   -0.8260    2.8370 H   0  0  0  0  0  0
    5.7740   -0.7850    1.6930 C   0  0  0  0  0  0
    5.5520    0.2370    1.9890 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  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 12  2  0  0  0
 10 11  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
 16 20  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 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
 24 30  1  0  0  0
 25 26  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  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
496

> <s_m_entry_name>
CamMedNP_druglike.497

> <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>
-1

> <r_qp_mol_MW>
   284.268

> <r_qp_dipole>
     4.236

> <r_qp_SASA>
   501.570

> <r_qp_FOSA>
    92.710

> <r_qp_FISA>
   131.241

> <r_qp_PISA>
   277.620

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   855.605

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0209760

> <r_qp_ACxDN^.5/SA>
   0.0074760

> <r_qp_glob>
   0.8689920

> <r_qp_QPpolrz>
    28.170

> <r_qp_QPlogPC16>
     9.283

> <r_qp_QPlogPoct>
    12.940

> <r_qp_QPlogPw>
     7.983

> <r_qp_QPlogPo/w>
     2.499

> <r_qp_QPlogS>
    -3.453

> <r_qp_CIQPlogS>
    -4.447

> <r_qp_QPlogHERG>
    -4.976

> <r_qp_QPPCaco>
   564.084

> <r_qp_QPlogBB>
    -0.836

> <r_qp_QPPMDCK>
   266.429

> <r_qp_QPlogKp>
    -2.576

> <r_qp_IP(eV)>
     8.829

> <r_qp_EA(eV)>
     0.426

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.068

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.824

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.730

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.265746

$$$$
PTA_UDS_126
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    1.1920    0.1900   -0.7120 C   0  0  1  0  0  0
    0.9420   -0.5700   -2.0370 C   0  0  0  0  0  0
    1.8600   -0.9310   -2.4990 H   0  0  0  0  0  0
    0.4810    0.0840   -2.7860 H   0  0  0  0  0  0
    0.2820   -1.4310   -1.9160 H   0  0  0  0  0  0
   -0.1790    0.8630   -0.2320 C   0  0  1  0  0  0
   -0.7670    1.8830   -1.2540 C   0  0  0  0  0  0
   -1.5290    3.0140   -0.6070 C   0  0  0  0  0  0
   -1.0760    3.4470    0.2860 H   0  0  0  0  0  0
   -2.6750    3.5380   -1.0580 C   0  0  0  0  0  0
   -1.3830    1.3680   -2.0000 H   0  0  0  0  0  0
    0.0340    2.3730   -1.8120 H   0  0  0  0  0  0
    0.0700    1.4320    0.6770 H   0  0  0  0  0  0
   -1.1740   -0.2170    0.2310 C   0  0  2  0  0  0
   -1.9670   -0.8140   -0.8090 O   0  0  0  0  0  0
   -2.6810   -0.0260    0.1540 C   0  0  0  0  0  0
   -3.3130   -0.5470    0.8650 H   0  0  0  0  0  0
   -3.1180    0.8980   -0.1850 H   0  0  0  0  0  0
   -0.6440   -1.2020    1.2460 C   0  0  1  0  0  0
   -1.5650   -2.2740    1.4570 O   0  0  0  0  0  0
   -1.8460   -2.5620    0.5680 H   0  0  0  0  0  0
   -0.5210   -0.6890    2.2070 H   0  0  0  0  0  0
    0.6850   -1.8140    0.8140 C   0  0  0  0  0  0
    0.5270   -2.4970   -0.0280 H   0  0  0  0  0  0
    1.0300   -2.4520    1.6340 H   0  0  0  0  0  0
    1.7180   -0.7270    0.4660 C   0  0  1  0  0  0
    1.7450   -0.0620    1.3460 H   0  0  0  0  0  0
    3.2000   -1.2620    0.3560 C   0  0  0  0  0  0
    3.3780   -2.4200   -0.6490 C   0  0  0  0  0  0
    2.6500   -3.2190   -0.4830 H   0  0  0  0  0  0
    4.3700   -2.8770   -0.5480 H   0  0  0  0  0  0
    3.2990   -2.1000   -1.6870 H   0  0  0  0  0  0
    3.6420   -1.8280    1.7370 C   0  0  0  0  0  0
    3.4940   -1.0910    2.5340 H   0  0  0  0  0  0
    4.7020   -2.1060    1.7410 H   0  0  0  0  0  0
    3.0900   -2.7330    2.0070 H   0  0  0  0  0  0
    4.1440   -0.0710    0.0190 C   0  0  1  0  0  0
    5.4690   -0.5110   -0.2750 O   0  0  0  0  0  0
    5.8780   -0.8080    0.5540 H   0  0  0  0  0  0
    4.2130    0.5980    0.8880 H   0  0  0  0  0  0
    3.6720    0.7570   -1.1680 C   0  0  0  0  0  0
    3.7500    0.1810   -2.0970 H   0  0  0  0  0  0
    4.3580    1.6020   -1.3080 H   0  0  0  0  0  0
    2.2590    1.2920   -0.9700 C   0  0  0  0  0  0
    2.0120    1.8770   -1.8620 H   0  0  0  0  0  0
    2.2670    1.9960   -0.1280 H   0  0  0  0  0  0
   -3.3420    4.6630   -0.3800 C   0  0  0  0  0  0
   -3.0710    5.1080    0.7230 O   0  0  0  0  0  0
   -4.3400    5.1060   -1.1970 O   0  0  0  0  0  0
   -4.2180    4.4860   -2.4810 C   0  0  0  0  0  0
   -3.6780    5.1700   -3.1470 H   0  0  0  0  0  0
   -5.2140    4.3120   -2.8980 H   0  0  0  0  0  0
   -3.4710    3.1930   -2.2610 C   0  0  0  0  0  0
   -2.8780    2.9140   -3.1360 H   0  0  0  0  0  0
   -4.1680    2.3820   -2.0240 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 44  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 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 47  1  0  0  0
 10 53  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 23  1  0  0  0
 20 21  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 28  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 37  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  2  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
M  END
> <s_m_entry_id>
497

> <s_m_entry_name>
CamMedNP_druglike.498

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   350.454

> <r_qp_dipole>
     3.270

> <r_qp_SASA>
   553.397

> <r_qp_FOSA>
   408.489

> <r_qp_FISA>
   138.464

> <r_qp_PISA>
     6.444

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1061.678

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     8.400

> <r_qp_dip^2/V>
   0.0100730

> <r_qp_ACxDN^.5/SA>
   0.0214660

> <r_qp_glob>
   0.9094740

> <r_qp_QPpolrz>
    33.185

> <r_qp_QPlogPC16>
     9.779

> <r_qp_QPlogPoct>
    18.261

> <r_qp_QPlogPw>
    12.137

> <r_qp_QPlogPo/w>
     1.532

> <r_qp_QPlogS>
    -2.834

> <r_qp_CIQPlogS>
    -3.036

> <r_qp_QPlogHERG>
    -3.028

> <r_qp_QPPCaco>
   481.782

> <r_qp_QPlogBB>
    -0.854

> <r_qp_QPPMDCK>
   224.672

> <r_qp_QPlogKp>
    -3.569

> <r_qp_IP(eV)>
    10.476

> <r_qp_EA(eV)>
     0.322

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.198

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.936

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.705

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
3

> <i_qp_#in56>
14

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.138546

$$$$
UB_AYI_020
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    0.9840    0.5870   -0.5010 C   0  0  1  0  0  0
    1.0890    0.3370   -2.0270 C   0  0  0  0  0  0
    0.3220   -0.3420   -2.4010 H   0  0  0  0  0  0
    2.0490   -0.0820   -2.3210 H   0  0  0  0  0  0
    1.0030    1.2680   -2.5970 H   0  0  0  0  0  0
   -0.4520    1.1830   -0.0980 C   0  0  1  0  0  0
   -1.1180    2.0270   -1.2150 C   0  0  0  0  0  0
   -2.2030    2.9510   -0.7270 C   0  0  0  0  0  0
   -1.8840    3.7330   -0.0380 H   0  0  0  0  0  0
   -1.4920    1.3760   -2.0120 H   0  0  0  0  0  0
   -0.3660    2.6840   -1.6700 H   0  0  0  0  0  0
   -0.2770    1.8720    0.7400 H   0  0  0  0  0  0
   -1.3650    0.0850    0.4540 C   0  0  1  0  0  0
   -1.8280    0.2050    1.9020 C   0  0  0  0  0  0
   -2.7020    0.4740    0.8060 O   0  0  0  0  0  0
   -1.5040    1.0480    2.4980 H   0  0  0  0  0  0
   -2.0070   -0.6960    2.4760 H   0  0  0  0  0  0
   -1.2500   -1.2900   -0.1280 C   0  0  1  0  0  0
   -1.6940   -1.2700   -1.4820 O   0  0  0  0  0  0
   -1.6950   -2.1890   -1.8000 H   0  0  0  0  0  0
   -1.9160   -1.9860    0.3950 H   0  0  0  0  0  0
    0.1910   -1.8160   -0.0330 C   0  0  0  0  0  0
    0.4590   -2.3190   -0.9670 H   0  0  0  0  0  0
    0.2060   -2.5830    0.7500 H   0  0  0  0  0  0
    1.2350   -0.7240    0.3350 C   0  0  1  0  0  0
    1.0020   -0.4350    1.3730 H   0  0  0  0  0  0
    2.7240   -1.2560    0.4350 C   0  0  0  0  0  0
    3.2240   -2.0310   -0.8040 C   0  0  0  0  0  0
    4.1840   -2.5210   -0.5970 H   0  0  0  0  0  0
    3.4000   -1.3910   -1.6680 H   0  0  0  0  0  0
    2.5370   -2.8270   -1.1010 H   0  0  0  0  0  0
    2.8090   -2.2640    1.6170 C   0  0  0  0  0  0
    2.4550   -1.8140    2.5500 H   0  0  0  0  0  0
    3.8360   -2.6060    1.7870 H   0  0  0  0  0  0
    2.2110   -3.1620    1.4280 H   0  0  0  0  0  0
    3.6750   -0.0630    0.7580 C   0  0  1  0  0  0
    5.0490   -0.4410    0.6820 O   0  0  0  0  0  0
    5.2360   -1.0400    1.4230 H   0  0  0  0  0  0
    3.4950    0.2790    1.7850 H   0  0  0  0  0  0
    3.4820    1.1300   -0.1740 C   0  0  0  0  0  0
    3.7770    0.8800   -1.1980 H   0  0  0  0  0  0
    4.1680    1.9330    0.1270 H   0  0  0  0  0  0
    2.0520    1.6490   -0.1180 C   0  0  0  0  0  0
    1.9630    2.5290   -0.7670 H   0  0  0  0  0  0
    1.8700    2.0060    0.9050 H   0  0  0  0  0  0
   -3.4920    2.8900   -1.0800 C   0  0  0  0  0  0
   -4.4980    3.8200   -0.5420 C   0  0  0  0  0  0
   -4.2820    4.8490    0.0760 O   0  0  0  0  0  0
   -5.7280    3.3380   -0.8830 O   0  0  0  0  0  0
   -5.5910    2.0130   -1.4070 C   0  0  0  0  0  0
   -5.7680    1.2980   -0.5950 H   0  0  0  0  0  0
   -6.3440    1.8490   -2.1840 H   0  0  0  0  0  0
   -4.1900    1.9210   -1.9600 C   0  0  0  0  0  0
   -4.1590    2.2760   -2.9960 H   0  0  0  0  0  0
   -3.8070    0.8990   -1.9180 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 43  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 12  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 46  2  0  0  0
 13 14  1  0  0  0
 13 15  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 21  1  0  0  0
 18 22  1  0  0  0
 19 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 27  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 36 40  1  0  0  0
 37 38  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 53  1  0  0  0
 47 48  2  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
M  END
> <s_m_entry_id>
498

> <s_m_entry_name>
CamMedNP_druglike.499

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   350.454

> <r_qp_dipole>
     9.696

> <r_qp_SASA>
   544.410

> <r_qp_FOSA>
   419.349

> <r_qp_FISA>
   121.192

> <r_qp_PISA>
     3.869

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1057.888

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     8.400

> <r_qp_dip^2/V>
   0.0888650

> <r_qp_ACxDN^.5/SA>
   0.0218210

> <r_qp_glob>
   0.9222860

> <r_qp_QPpolrz>
    33.009

> <r_qp_QPlogPC16>
     9.668

> <r_qp_QPlogPoct>
    19.226

> <r_qp_QPlogPw>
    11.980

> <r_qp_QPlogPo/w>
     1.640

> <r_qp_QPlogS>
    -2.700

> <r_qp_CIQPlogS>
    -3.036

> <r_qp_QPlogHERG>
    -2.808

> <r_qp_QPPCaco>
   702.481

> <r_qp_QPlogBB>
    -0.688

> <r_qp_QPPMDCK>
   337.738

> <r_qp_QPlogKp>
    -3.259

> <r_qp_IP(eV)>
    10.005

> <r_qp_EA(eV)>
    -0.150

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.193

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.497

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.671

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
3

> <i_qp_#in56>
14

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.385227

$$$$
LBS_UY_127
                    3D
 Structure written by MMmdl.
 29 31  0  0  1  0            999 V2000
    1.2100    0.6550   -0.0430 C   0  0  0  0  0  0
   -0.0520    1.2480   -0.1080 C   0  0  0  0  0  0
   -0.1590    2.3200   -0.2500 H   0  0  0  0  0  0
   -1.1850    0.4500    0.0120 C   0  0  0  0  0  0
   -2.4000    1.0640   -0.0560 O   0  0  0  0  0  0
   -3.0980    0.3960    0.0410 H   0  0  0  0  0  0
   -1.0750   -0.9270    0.1940 C   0  0  0  0  0  0
   -1.9550   -1.5560    0.2890 H   0  0  0  0  0  0
    0.1920   -1.5100    0.2580 C   0  0  0  0  0  0
    0.2860   -2.5840    0.4000 H   0  0  0  0  0  0
    1.3360   -0.7180    0.1390 C   0  0  0  0  0  0
    2.5410   -1.3650    0.2110 O   0  0  0  0  0  0
    3.6880   -0.6180    0.0980 C   0  0  0  0  0  0
    3.7150    0.7650   -0.0870 C   0  0  0  0  0  0
    2.4250    1.4670   -0.1660 C   0  0  0  0  0  0
    2.3220    2.6770   -0.3260 O   0  0  0  0  0  0
    4.8820   -1.3400    0.1810 C   0  0  0  0  0  0
    4.8530   -2.4180    0.3250 H   0  0  0  0  0  0
    6.1150   -0.6940    0.0800 C   0  0  0  0  0  0
    7.2000   -1.5200    0.1780 O   0  0  0  0  0  0
    8.4850   -0.9180    0.0830 C   0  0  0  0  0  0
    9.2330   -1.7110    0.1800 H   0  0  0  0  0  0
    8.6480   -0.2050    0.8970 H   0  0  0  0  0  0
    8.6280   -0.4440   -0.8940 H   0  0  0  0  0  0
    6.1470    0.6890   -0.1050 C   0  0  0  0  0  0
    7.0910    1.2150   -0.1860 H   0  0  0  0  0  0
    4.9500    1.4140   -0.1880 C   0  0  0  0  0  0
    5.0120    2.7670   -0.3690 O   0  0  0  0  0  0
    5.9350    3.0620   -0.4190 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 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
 28 29  1  0  0  0
M  END
> <s_m_entry_id>
499

> <s_m_entry_name>
CamMedNP_druglike.500

> <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>
   258.230

> <r_qp_dipole>
     4.239

> <r_qp_SASA>
   455.865

> <r_qp_FOSA>
    93.054

> <r_qp_FISA>
   138.082

> <r_qp_PISA>
   224.730

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   764.332

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0235050

> <r_qp_ACxDN^.5/SA>
   0.0082260

> <r_qp_glob>
   0.8868500

> <r_qp_QPpolrz>
    24.654

> <r_qp_QPlogPC16>
     8.156

> <r_qp_QPlogPoct>
    11.756

> <r_qp_QPlogPw>
     7.781

> <r_qp_QPlogPo/w>
     1.828

> <r_qp_QPlogS>
    -2.825

> <r_qp_CIQPlogS>
    -3.807

> <r_qp_QPlogHERG>
    -4.435

> <r_qp_QPPCaco>
   485.815

> <r_qp_QPlogBB>
    -0.788

> <r_qp_QPPMDCK>
   226.706

> <r_qp_QPlogKp>
    -2.985

> <r_qp_IP(eV)>
     8.911

> <r_qp_EA(eV)>
     0.626

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.122

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.731

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.332

> <i_qp_#NandO>
5

> <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>
19

> <r_qp_Jm>
0.400607

$$$$
LBS_UY_128
                    3D
 Structure written by MMmdl.
 29 31  0  0  1  0            999 V2000
    1.2040    0.6580   -0.0500 C   0  0  0  0  0  0
   -0.0640    1.2380   -0.1100 C   0  0  0  0  0  0
   -0.1820    2.3070   -0.2620 H   0  0  0  0  0  0
   -1.1880    0.4300    0.0280 C   0  0  0  0  0  0
   -2.4100    1.0300   -0.0360 O   0  0  0  0  0  0
   -3.0960    0.3510    0.0750 H   0  0  0  0  0  0
   -1.0630   -0.9440    0.2240 C   0  0  0  0  0  0
   -1.9360   -1.5810    0.3330 H   0  0  0  0  0  0
    0.2100   -1.5130    0.2830 C   0  0  0  0  0  0
    0.3180   -2.5840    0.4360 H   0  0  0  0  0  0
    1.3450   -0.7100    0.1450 C   0  0  0  0  0  0
    2.5550   -1.3450    0.2150 O   0  0  0  0  0  0
    3.7060   -0.5980    0.0840 C   0  0  0  0  0  0
    3.7100    0.7880   -0.1170 C   0  0  0  0  0  0
    2.4110    1.4770   -0.1910 C   0  0  0  0  0  0
    2.2940    2.6840   -0.3630 O   0  0  0  0  0  0
    4.9160   -1.3150    0.1650 C   0  0  0  0  0  0
    4.7990   -2.6670    0.3630 O   0  0  0  0  0  0
    5.9990   -3.4250    0.4530 C   0  0  0  0  0  0
    5.7220   -4.4720    0.6120 H   0  0  0  0  0  0
    6.6030   -3.1080    1.3090 H   0  0  0  0  0  0
    6.5710   -3.3700   -0.4790 H   0  0  0  0  0  0
    6.1260   -0.6290    0.0410 C   0  0  0  0  0  0
    7.0830   -1.1380    0.0960 H   0  0  0  0  0  0
    6.1330    0.7530   -0.1590 C   0  0  0  0  0  0
    7.0890    1.2620   -0.2520 H   0  0  0  0  0  0
    4.9310    1.4580   -0.2380 C   0  0  0  0  0  0
    4.9750    2.8090   -0.4350 O   0  0  0  0  0  0
    5.8940    3.1110   -0.4970 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 27  1  0  0  0
 15 16  2  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
 28 29  1  0  0  0
M  END
> <s_m_entry_id>
500

> <s_m_entry_name>
CamMedNP_druglike.501

> <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>
   258.230

> <r_qp_dipole>
     5.543

> <r_qp_SASA>
   458.631

> <r_qp_FOSA>
    92.936

> <r_qp_FISA>
   138.015

> <r_qp_PISA>
   227.680

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   768.957

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0399620

> <r_qp_ACxDN^.5/SA>
   0.0081760

> <r_qp_glob>
   0.8850550

> <r_qp_QPpolrz>
    24.868

> <r_qp_QPlogPC16>
     8.211

> <r_qp_QPlogPoct>
    12.057

> <r_qp_QPlogPw>
     7.807

> <r_qp_QPlogPo/w>
     1.860

> <r_qp_QPlogS>
    -2.872

> <r_qp_CIQPlogS>
    -3.807

> <r_qp_QPlogHERG>
    -4.478

> <r_qp_QPPCaco>
   486.523

> <r_qp_QPlogBB>
    -0.792

> <r_qp_QPPMDCK>
   227.063

> <r_qp_QPlogKp>
    -2.973

> <r_qp_IP(eV)>
     8.645

> <r_qp_EA(eV)>
     0.701

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.110

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.929

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.391

> <i_qp_#NandO>
5

> <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>
19

> <r_qp_Jm>
0.368885

$$$$
SNG_UY_038
                    3D
 Structure written by MMmdl.
 29 31  0  0  1  0            999 V2000
    1.3760    0.8110    0.0420 C   0  0  0  0  0  0
    0.1540    1.4870   -0.0270 C   0  0  0  0  0  0
    0.1200    2.5740   -0.0170 H   0  0  0  0  0  0
   -1.0320    0.7590   -0.1100 C   0  0  0  0  0  0
   -1.9870    1.2740   -0.1640 H   0  0  0  0  0  0
   -0.9880   -0.6320   -0.1240 C   0  0  0  0  0  0
   -2.1730   -1.3020   -0.2070 O   0  0  0  0  0  0
   -1.9990   -2.2580   -0.2020 H   0  0  0  0  0  0
    0.2270   -1.3100   -0.0560 C   0  0  0  0  0  0
    0.2650   -2.3950   -0.0670 H   0  0  0  0  0  0
    1.4150   -0.5800    0.0280 C   0  0  0  0  0  0
    2.5750   -1.3060    0.0890 O   0  0  0  0  0  0
    3.7650   -0.6260    0.1940 C   0  0  0  0  0  0
    3.8780    0.7670    0.2210 C   0  0  0  0  0  0
    2.6380    1.5520    0.1240 C   0  0  0  0  0  0
    2.6200    2.7760    0.0960 O   0  0  0  0  0  0
    4.9060   -1.4310    0.2790 C   0  0  0  0  0  0
    4.8100   -2.5140    0.2560 H   0  0  0  0  0  0
    6.1680   -0.8530    0.4020 C   0  0  0  0  0  0
    7.0410   -1.4950    0.4740 H   0  0  0  0  0  0
    6.2840    0.5350    0.4350 C   0  0  0  0  0  0
    7.5150    1.1150    0.5740 O   0  0  0  0  0  0
    8.1870    0.4240    0.6880 H   0  0  0  0  0  0
    5.1480    1.3510    0.3290 C   0  0  0  0  0  0
    5.2960    2.7120    0.4200 O   0  0  0  0  0  0
    5.6110    3.2640   -0.8580 C   0  0  0  0  0  0
    5.5770    4.3540   -0.7690 H   0  0  0  0  0  0
    4.8830    2.9650   -1.6210 H   0  0  0  0  0  0
    6.6220    2.9830   -1.1720 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 24  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 24  2  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 25 26  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>
501

> <s_m_entry_name>
CamMedNP_druglike.502

> <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>
   258.230

> <r_qp_dipole>
     6.309

> <r_qp_SASA>
   448.737

> <r_qp_FOSA>
    77.851

> <r_qp_FISA>
   129.980

> <r_qp_PISA>
   240.906

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   758.094

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0525110

> <r_qp_ACxDN^.5/SA>
   0.0149700

> <r_qp_glob>
   0.8960300

> <r_qp_QPpolrz>
    24.559

> <r_qp_QPlogPC16>
     8.443

> <r_qp_QPlogPoct>
    14.122

> <r_qp_QPlogPw>
    10.268

> <r_qp_QPlogPo/w>
     1.374

> <r_qp_QPlogS>
    -2.438

> <r_qp_CIQPlogS>
    -3.419

> <r_qp_QPlogHERG>
    -4.363

> <r_qp_QPPCaco>
   579.827

> <r_qp_QPlogBB>
    -0.697

> <r_qp_QPPMDCK>
   274.476

> <r_qp_QPlogKp>
    -2.778

> <r_qp_IP(eV)>
     8.990

> <r_qp_EA(eV)>
     0.820

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.300

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.451

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.100

> <i_qp_#NandO>
5

> <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>
19

> <r_qp_Jm>
1.567468

$$$$
LBS_UY_072
                    3D
 Structure written by MMmdl.
 29 31  0  0  1  0            999 V2000
    1.4200    1.2320   -0.3300 C   0  0  0  0  0  0
    0.2600    1.9830   -0.1210 C   0  0  0  0  0  0
    0.2860    3.0690   -0.1820 H   0  0  0  0  0  0
   -0.9420    1.3320    0.1580 C   0  0  0  0  0  0
   -1.8400    1.9260    0.3080 H   0  0  0  0  0  0
   -0.9740   -0.0610    0.2320 C   0  0  0  0  0  0
   -2.1540   -0.7070    0.4810 O   0  0  0  0  0  0
   -2.8690   -0.0520    0.5200 H   0  0  0  0  0  0
    0.1960   -0.8080    0.0450 C   0  0  0  0  0  0
    0.1720   -2.1810    0.0750 O   0  0  0  0  0  0
    0.1480   -2.6520    1.4230 C   0  0  0  0  0  0
    0.2900   -3.7360    1.3990 H   0  0  0  0  0  0
   -0.8150   -2.4500    1.9000 H   0  0  0  0  0  0
    0.9640   -2.2180    2.0130 H   0  0  0  0  0  0
    1.3990   -0.1600   -0.2560 C   0  0  0  0  0  0
    2.5120   -0.9460   -0.4580 O   0  0  0  0  0  0
    3.7030   -0.3300   -0.7510 C   0  0  0  0  0  0
    3.8530    1.0480   -0.8510 C   0  0  0  0  0  0
    2.6840    1.8950   -0.6360 C   0  0  0  0  0  0
    2.8020    3.1150   -0.7180 O   0  0  0  0  0  0
    4.8090   -1.1560   -0.9540 C   0  0  0  0  0  0
    4.7050   -2.2350   -0.8800 H   0  0  0  0  0  0
    6.0550   -0.5960   -1.2560 C   0  0  0  0  0  0
    6.9140   -1.2430   -1.4140 H   0  0  0  0  0  0
    6.1990    0.7900   -1.3550 C   0  0  0  0  0  0
    7.1660    1.2260   -1.5900 H   0  0  0  0  0  0
    5.0950    1.6090   -1.1520 C   0  0  0  0  0  0
    5.2680    2.9640   -1.2560 O   0  0  0  0  0  0
    4.3880    3.3810   -1.0820 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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  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
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 19 20  2  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 27  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
M  END
> <s_m_entry_id>
502

> <s_m_entry_name>
CamMedNP_druglike.503

> <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>
   258.230

> <r_qp_dipole>
     3.951

> <r_qp_SASA>
   451.109

> <r_qp_FOSA>
    83.527

> <r_qp_FISA>
   124.492

> <r_qp_PISA>
   243.090

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   761.620

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0204980

> <r_qp_ACxDN^.5/SA>
   0.0083130

> <r_qp_glob>
   0.8940790

> <r_qp_QPpolrz>
    24.721

> <r_qp_QPlogPC16>
     8.214

> <r_qp_QPlogPoct>
    11.718

> <r_qp_QPlogPw>
     7.802

> <r_qp_QPlogPo/w>
     1.930

> <r_qp_QPlogS>
    -2.743

> <r_qp_CIQPlogS>
    -3.807

> <r_qp_QPlogHERG>
    -4.405

> <r_qp_QPPCaco>
   653.650

> <r_qp_QPlogBB>
    -0.656

> <r_qp_QPPMDCK>
   312.435

> <r_qp_QPlogKp>
    -2.670

> <r_qp_IP(eV)>
     9.122

> <r_qp_EA(eV)>
     0.984

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.126

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.633

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.638

> <i_qp_#NandO>
5

> <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>
19

> <r_qp_Jm>
0.998433

$$$$
SNG_UY_086
                    3D
 Structure written by MMmdl.
 29 31  0  0  1  0            999 V2000
    1.2520    0.7380    0.5450 C   0  0  0  0  0  0
   -0.0530    1.2390    0.5820 C   0  0  0  0  0  0
   -0.2410    2.3020    0.4460 H   0  0  0  0  0  0
   -1.1250    0.3700    0.7920 C   0  0  0  0  0  0
   -2.1400    0.7590    0.8190 H   0  0  0  0  0  0
   -0.8940   -0.9950    0.9660 C   0  0  0  0  0  0
   -1.7400   -1.6570    1.1290 H   0  0  0  0  0  0
    0.4130   -1.4830    0.9300 C   0  0  0  0  0  0
    0.6570   -2.8180    1.1000 O   0  0  0  0  0  0
   -0.1860   -3.2840    1.2240 H   0  0  0  0  0  0
    1.4930   -0.6200    0.7200 C   0  0  0  0  0  0
    2.7490   -1.1680    0.7030 O   0  0  0  0  0  0
    3.8190   -0.3500    0.4390 C   0  0  0  0  0  0
    3.7260    1.0300    0.2350 C   0  0  0  0  0  0
    2.3900    1.6380    0.3260 C   0  0  0  0  0  0
    2.1970    2.8440    0.2410 O   0  0  0  0  0  0
    5.0590   -0.9940    0.3780 C   0  0  0  0  0  0
    5.1200   -2.0680    0.5400 H   0  0  0  0  0  0
    6.2140   -0.2690    0.0970 C   0  0  0  0  0  0
    7.1660   -0.7890    0.0430 H   0  0  0  0  0  0
    6.1230    1.1050   -0.1190 C   0  0  0  0  0  0
    7.2480    1.8200   -0.4250 O   0  0  0  0  0  0
    8.0000    1.2120   -0.5060 H   0  0  0  0  0  0
    4.8880    1.7650   -0.0350 C   0  0  0  0  0  0
    4.8250    3.1060   -0.3160 O   0  0  0  0  0  0
    5.1860    3.8780    0.8300 C   0  0  0  0  0  0
    4.9620    4.9260    0.6100 H   0  0  0  0  0  0
    6.2570    3.7990    1.0390 H   0  0  0  0  0  0
    4.6060    3.5860    1.7130 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 24  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 24  2  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 25 26  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>
503

> <s_m_entry_name>
CamMedNP_druglike.504

> <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>
   258.230

> <r_qp_dipole>
     4.797

> <r_qp_SASA>
   448.777

> <r_qp_FOSA>
    77.985

> <r_qp_FISA>
   126.372

> <r_qp_PISA>
   244.420

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   759.770

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0302830

> <r_qp_ACxDN^.5/SA>
   0.0149680

> <r_qp_glob>
   0.8972680

> <r_qp_QPpolrz>
    24.660

> <r_qp_QPlogPC16>
     8.469

> <r_qp_QPlogPoct>
    13.844

> <r_qp_QPlogPw>
    10.267

> <r_qp_QPlogPo/w>
     1.414

> <r_qp_QPlogS>
    -2.439

> <r_qp_CIQPlogS>
    -3.419

> <r_qp_QPlogHERG>
    -4.360

> <r_qp_QPPCaco>
   627.353

> <r_qp_QPlogBB>
    -0.664

> <r_qp_QPPMDCK>
   298.871

> <r_qp_QPlogKp>
    -2.699

> <r_qp_IP(eV)>
     8.796

> <r_qp_EA(eV)>
     0.833

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.295

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.297

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.225

> <i_qp_#NandO>
5

> <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>
19

> <r_qp_Jm>
1.876868

$$$$
PTA_UDS_045_1
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
    0.9960    0.9160    0.0570 C   0  0  2  0  0  0
    0.7020    1.3510   -0.9070 H   0  0  0  0  0  0
   -0.1290    1.1640    1.0350 C   0  0  0  0  0  0
   -0.6480    2.1060    0.8340 H   0  0  0  0  0  0
    0.1950    1.1780    2.0800 H   0  0  0  0  0  0
   -1.0350    0.0760    0.8380 O   0  0  0  0  0  0
   -0.2710   -1.0980    0.5120 C   0  0  1  0  0  0
   -0.9950   -1.7450   -0.5240 O   0  0  0  0  0  0
   -1.9210   -1.5090   -0.3340 H   0  0  0  0  0  0
    1.1150   -0.6200   -0.0100 C   0  0  1  0  0  0
    1.3760   -0.9570   -1.5020 C   0  0  0  0  0  0
    0.5660   -0.5860   -2.1420 H   0  0  0  0  0  0
    1.4640   -2.0270   -1.6900 H   0  0  0  0  0  0
    2.2970   -0.4850   -1.8630 H   0  0  0  0  0  0
    2.3670    1.4250    0.4570 C   0  0  0  0  0  0
    2.3350    2.4280    0.8950 H   0  0  0  0  0  0
    3.0280    1.4590   -0.4170 H   0  0  0  0  0  0
    2.8760    0.3840    1.4430 C   0  0  0  0  0  0
    2.5040    0.6680    2.4290 H   0  0  0  0  0  0
    3.9710    0.4040    1.4940 H   0  0  0  0  0  0
    2.3250   -0.9780    0.9370 C   0  0  2  0  0  0
    3.4150   -1.5230    0.1730 O   0  0  0  0  0  0
    3.1400   -2.3590   -0.2370 H   0  0  0  0  0  0
   -0.2480   -2.0420    1.7460 C   0  0  2  0  0  0
   -1.2060   -2.5600    1.8640 H   0  0  0  0  0  0
   -0.0130   -1.2900    2.9600 O   0  0  0  0  0  0
    0.9260   -3.0150    1.7720 C   0  0  1  0  0  0
    1.1030   -4.0080    0.6160 C   0  0  0  0  0  0
   -0.1270   -4.9130    0.4720 C   0  0  0  0  0  0
    0.0170   -5.6350   -0.3400 H   0  0  0  0  0  0
   -1.0260   -4.3360    0.2370 H   0  0  0  0  0  0
   -0.3170   -5.4760    1.3920 H   0  0  0  0  0  0
    2.3410   -4.8870    0.8300 C   0  0  0  0  0  0
    3.2560   -4.2910    0.8820 H   0  0  0  0  0  0
    2.4600   -5.5950    0.0030 H   0  0  0  0  0  0
    2.2620   -5.4640    1.7580 H   0  0  0  0  0  0
    1.2290   -3.4860   -0.3280 H   0  0  0  0  0  0
    0.8090   -3.6340    2.6790 H   0  0  0  0  0  0
    2.0290   -1.9910    2.0750 C   0  0  2  0  0  0
    2.9330   -2.4880    2.4410 H   0  0  0  0  0  0
    1.3280   -1.3070    3.2250 C   0  0  0  0  0  0
    1.8470   -0.8300    4.2190 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  1 15  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
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 21  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
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 26 41  1  0  0  0
 27 28  1  0  0  0
 27 38  1  0  0  0
 27 39  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 37  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
504

> <s_m_entry_name>
CamMedNP_druglike.505

> <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>
   282.336

> <r_qp_dipole>
     4.516

> <r_qp_SASA>
   422.884

> <r_qp_FOSA>
   331.672

> <r_qp_FISA>
    91.212

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   814.190

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0250530

> <r_qp_ACxDN^.5/SA>
   0.0175570

> <r_qp_glob>
   0.9971520

> <r_qp_QPpolrz>
    24.504

> <r_qp_QPlogPC16>
     7.845

> <r_qp_QPlogPoct>
    13.662

> <r_qp_QPlogPw>
     8.796

> <r_qp_QPlogPo/w>
     1.598

> <r_qp_QPlogS>
    -1.945

> <r_qp_CIQPlogS>
    -2.998

> <r_qp_QPlogHERG>
    -1.578

> <r_qp_QPPCaco>
  1351.880

> <r_qp_QPlogBB>
    -0.229

> <r_qp_QPPMDCK>
   685.297

> <r_qp_QPlogKp>
    -2.913

> <r_qp_IP(eV)>
    10.856

> <r_qp_EA(eV)>
    -0.776

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.158

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.340

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.981

> <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>
10

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
3.916551

$$$$
AN_UY_075
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.3680    0.7130   -0.0210 C   0  0  0  0  0  0
    0.1160    1.3430   -0.0720 C   0  0  0  0  0  0
    0.0190    2.7020   -0.1750 O   0  0  0  0  0  0
   -0.9130    2.9720   -0.1900 H   0  0  0  0  0  0
   -1.0630    0.5930   -0.0200 C   0  0  0  0  0  0
   -2.0390    1.0690   -0.0600 H   0  0  0  0  0  0
   -0.9960   -0.7910    0.0840 C   0  0  0  0  0  0
   -2.1720   -1.4790    0.1320 O   0  0  0  0  0  0
   -1.9870   -2.4310    0.2020 H   0  0  0  0  0  0
    0.2300   -1.4420    0.1380 C   0  0  0  0  0  0
    0.2770   -2.5250    0.2190 H   0  0  0  0  0  0
    1.4120   -0.6880    0.0850 C   0  0  0  0  0  0
    2.6980   -1.4180    0.1440 C   0  0  0  0  0  0
    2.7310   -2.6380    0.2390 O   0  0  0  0  0  0
    3.9120   -0.6020    0.0800 C   0  0  0  0  0  0
    3.8660    0.7120   -0.0110 C   0  0  0  0  0  0
    2.6340    1.4840   -0.0720 C   0  0  0  0  0  0
    2.6930    2.7030   -0.1590 O   0  0  0  0  0  0
    5.1830   -1.1540    0.1400 O   0  0  0  0  0  0
    6.0580   -0.0340   -0.1670 C   0  0  2  0  0  0
    6.3570   -0.1620   -1.2170 H   0  0  0  0  0  0
    7.3090   -0.0480    0.6930 C   0  0  0  0  0  0
    7.5000   -0.8880    1.7250 C   0  0  0  0  0  0
    8.4140   -0.8710    2.3100 H   0  0  0  0  0  0
    6.7500   -1.6180    2.0150 H   0  0  0  0  0  0
    8.3730    0.9440    0.3040 C   0  0  0  0  0  0
    8.0000    1.9680    0.4020 H   0  0  0  0  0  0
    8.6790    0.7830   -0.7350 H   0  0  0  0  0  0
    9.2670    0.8560    0.9300 H   0  0  0  0  0  0
    5.2320    1.2590   -0.0150 C   0  0  0  0  0  0
    5.4180    1.9420   -0.8500 H   0  0  0  0  0  0
    5.4390    1.7870    0.9230 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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 10  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 30  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  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
 30 31  1  0  0  0
 30 32  1  0  0  0
M  END
> <s_m_entry_id>
505

> <s_m_entry_name>
CamMedNP_druglike.506

> <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>
-2

> <r_qp_mol_MW>
   272.257

> <r_qp_dipole>
     1.952

> <r_qp_SASA>
   488.458

> <r_qp_FOSA>
   169.071

> <r_qp_FISA>
   187.217

> <r_qp_PISA>
   132.170

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   832.410

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0045780

> <r_qp_ACxDN^.5/SA>
   0.0107480

> <r_qp_glob>
   0.8761180

> <r_qp_QPpolrz>
    26.495

> <r_qp_QPlogPC16>
     8.463

> <r_qp_QPlogPoct>
    13.029

> <r_qp_QPlogPw>
     9.041

> <r_qp_QPlogPo/w>
     1.205

> <r_qp_QPlogS>
    -2.909

> <r_qp_CIQPlogS>
    -3.336

> <r_qp_QPlogHERG>
    -4.167

> <r_qp_QPPCaco>
   166.158

> <r_qp_QPlogBB>
    -1.243

> <r_qp_QPPMDCK>
    71.093

> <r_qp_QPlogKp>
    -4.216

> <r_qp_IP(eV)>
     9.623

> <r_qp_EA(eV)>
     1.543

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.216

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.744

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.670

> <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>
2

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.020405

$$$$
PTA_UDS_220_1
                    3D
 Structure written by MMmdl.
 30 31  0  0  1  0            999 V2000
    1.0940    0.3870    0.7060 C   0  0  0  0  0  0
   -0.1360    1.0260    0.8810 C   0  0  0  0  0  0
   -0.2120    2.0940    0.6870 H   0  0  0  0  0  0
   -1.2560    0.2960    1.2840 C   0  0  0  0  0  0
   -1.1250   -1.0810    1.5120 C   0  0  0  0  0  0
   -2.0020   -1.6540    1.8070 H   0  0  0  0  0  0
    0.1110   -1.7150    1.3440 C   0  0  0  0  0  0
    1.2300   -0.9830    0.9380 C   0  0  0  0  0  0
   -2.5990    0.9640    1.4080 C   0  0  0  0  0  0
   -2.4890    2.0280    1.6450 H   0  0  0  0  0  0
   -3.1660    0.5320    2.2410 H   0  0  0  0  0  0
    0.1950   -3.0600    1.5720 O   0  0  0  0  0  0
   -0.6740   -3.4120    1.8250 H   0  0  0  0  0  0
    2.5560   -1.5810    0.7240 C   0  0  0  0  0  0
    2.8230   -2.7560    0.9360 O   0  0  0  0  0  0
    3.6070   -0.6870    0.2180 C   0  0  0  0  0  0
    4.5730   -1.1320    0.0170 H   0  0  0  0  0  0
    3.3530    0.6120    0.0250 C   0  0  0  0  0  0
    4.3580    1.6010   -0.4970 C   0  0  0  0  0  0
    5.5920    0.9760   -0.8200 O   0  0  0  0  0  0
    6.1910    1.6740   -1.1380 H   0  0  0  0  0  0
    4.5480    2.3710    0.2580 H   0  0  0  0  0  0
    3.9710    2.0810   -1.4020 H   0  0  0  0  0  0
    2.1240    1.1920    0.2850 O   0  0  0  0  0  0
   -3.4110    0.8100    0.1400 C   0  0  0  0  0  0
   -3.2900    1.8980   -0.8940 C   0  0  0  0  0  0
   -3.9930    1.7090   -1.7100 H   0  0  0  0  0  0
   -2.2750    1.9150   -1.2970 H   0  0  0  0  0  0
   -3.5340    2.8640   -0.4430 H   0  0  0  0  0  0
   -4.1050   -0.1880   -0.0590 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 24  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  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 25  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
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 25 26  1  0  0  0
 25 30  2  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>
506

> <s_m_entry_name>
CamMedNP_druglike.507

> <i_qp_#stars>
0

> <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>
   248.235

> <r_qp_dipole>
     8.406

> <r_qp_SASA>
   475.014

> <r_qp_FOSA>
   178.589

> <r_qp_FISA>
   190.471

> <r_qp_PISA>
   105.955

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   791.294

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.950

> <r_qp_dip^2/V>
   0.0893050

> <r_qp_ACxDN^.5/SA>
   0.0125260

> <r_qp_glob>
   0.8709980

> <r_qp_QPpolrz>
    23.315

> <r_qp_QPlogPC16>
     7.856

> <r_qp_QPlogPoct>
    13.340

> <r_qp_QPlogPw>
     9.101

> <r_qp_QPlogPo/w>
     0.621

> <r_qp_QPlogS>
    -2.140

> <r_qp_CIQPlogS>
    -2.566

> <r_qp_QPlogHERG>
    -4.125

> <r_qp_QPPCaco>
   154.763

> <r_qp_QPlogBB>
    -1.412

> <r_qp_QPPMDCK>
    65.838

> <r_qp_QPlogKp>
    -4.177

> <r_qp_IP(eV)>
     9.349

> <r_qp_EA(eV)>
     0.642

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.530

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.775

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.249

> <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>
0.119811

$$$$
PTA_UDS_229
                    3D
 Structure written by MMmdl.
 30 31  0  0  1  0            999 V2000
    1.4000    0.6430   -0.1210 C   0  0  0  0  0  0
    0.2450    1.4240   -0.0820 C   0  0  0  0  0  0
    0.3230    2.5030   -0.1730 H   0  0  0  0  0  0
   -0.9820    0.8020    0.0830 C   0  0  0  0  0  0
   -2.1420    1.5160    0.1440 O   0  0  0  0  0  0
   -1.9400    2.4630    0.0710 H   0  0  0  0  0  0
   -1.0690   -0.5840    0.1930 C   0  0  0  0  0  0
   -2.0590   -1.0130    0.3370 H   0  0  0  0  0  0
    0.0800   -1.3960    0.1270 C   0  0  0  0  0  0
   -0.0360   -2.9040    0.2360 C   0  0  0  0  0  0
    0.3260   -3.2260    1.2190 H   0  0  0  0  0  0
    0.5820   -3.3870   -0.5290 H   0  0  0  0  0  0
    1.3330   -0.7540   -0.0030 C   0  0  0  0  0  0
    2.6160   -1.4810   -0.0030 C   0  0  0  0  0  0
    2.7070   -2.6880    0.1770 O   0  0  0  0  0  0
    3.8350   -0.6960   -0.2210 C   0  0  0  0  0  0
    4.7700   -1.2400   -0.2650 H   0  0  0  0  0  0
    3.7630    0.6330   -0.3450 C   0  0  0  0  0  0
    4.9570    1.5190   -0.5660 C   0  0  0  0  0  0
    6.1600    0.7670   -0.6600 O   0  0  0  0  0  0
    6.8810    1.4040   -0.8000 H   0  0  0  0  0  0
    5.0560    2.2230    0.2670 H   0  0  0  0  0  0
    4.8340    2.0840   -1.4950 H   0  0  0  0  0  0
    2.5750    1.3380   -0.2780 O   0  0  0  0  0  0
   -1.4250   -3.4750    0.0510 C   0  0  0  0  0  0
   -1.8600   -3.7820   -1.3590 C   0  0  0  0  0  0
   -2.8840   -4.1660   -1.3520 H   0  0  0  0  0  0
   -1.2040   -4.5430   -1.7880 H   0  0  0  0  0  0
   -1.8290   -2.8730   -1.9640 H   0  0  0  0  0  0
   -2.1820   -3.6520    1.0060 O   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  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 25  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 24  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 25 26  1  0  0  0
 25 30  2  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>
507

> <s_m_entry_name>
CamMedNP_druglike.508

> <i_qp_#stars>
0

> <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>
   248.235

> <r_qp_dipole>
     8.852

> <r_qp_SASA>
   462.111

> <r_qp_FOSA>
   157.552

> <r_qp_FISA>
   191.758

> <r_qp_PISA>
   112.802

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   777.867

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.950

> <r_qp_dip^2/V>
   0.1007390

> <r_qp_ACxDN^.5/SA>
   0.0212690

> <r_qp_glob>
   0.8851600

> <r_qp_QPpolrz>
    22.843

> <r_qp_QPlogPC16>
     8.097

> <r_qp_QPlogPoct>
    15.378

> <r_qp_QPlogPw>
    11.575

> <r_qp_QPlogPo/w>
     0.268

> <r_qp_QPlogS>
    -1.844

> <r_qp_CIQPlogS>
    -2.280

> <r_qp_QPlogHERG>
    -3.928

> <r_qp_QPPCaco>
   150.473

> <r_qp_QPlogBB>
    -1.370

> <r_qp_QPPMDCK>
    63.867

> <r_qp_QPlogKp>
    -4.176

> <r_qp_IP(eV)>
     9.473

> <r_qp_EA(eV)>
     0.670

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.642

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.489

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.371

> <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>
0.236923

$$$$
ZTF_UY_130_1
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    0.9770    0.7530   -0.6720 C   0  0  2  0  0  0
    2.1380    1.5590   -0.4890 O   0  0  0  0  0  0
    2.0970    2.2900   -1.1290 H   0  0  0  0  0  0
    0.9620    0.4290   -1.7190 H   0  0  0  0  0  0
   -0.2800    1.5830   -0.3570 C   0  0  0  0  0  0
   -1.4480    0.7060   -0.1030 C   0  0  0  0  0  0
   -1.3890   -0.6230    0.1120 C   0  0  0  0  0  0
   -0.4720    2.2610   -1.1970 H   0  0  0  0  0  0
   -0.1010    2.2220    0.5170 H   0  0  0  0  0  0
   -0.0340   -2.3020   -1.1080 C   0  0  0  0  0  0
   -0.0680   -1.6950   -2.0190 H   0  0  0  0  0  0
   -0.8580   -3.0230   -1.1650 H   0  0  0  0  0  0
    0.9010   -2.8730   -1.1250 H   0  0  0  0  0  0
   -0.1310   -1.4380    0.1620 C   0  0  0  0  0  0
   -0.0990   -2.3550    1.3980 C   0  0  0  0  0  0
   -0.8740   -3.1290    1.3540 H   0  0  0  0  0  0
   -0.2500   -1.7860    2.3220 H   0  0  0  0  0  0
    0.8660   -2.8700    1.4780 H   0  0  0  0  0  0
    1.0940   -0.4770    0.2450 C   0  0  0  0  0  0
    2.0220   -1.0170    0.0160 H   0  0  0  0  0  0
    1.2230   -0.1210    1.2780 H   0  0  0  0  0  0
   -2.8330    1.1360   -0.0770 C   0  0  0  0  0  0
   -3.6400    0.0510    0.1490 C   0  0  0  0  0  0
   -2.7870   -1.1040    0.2700 C   0  0  0  0  0  0
   -3.1530   -2.2520    0.4560 O   0  0  0  0  0  0
   -3.2570    2.3890   -0.2490 N   0  0  0  0  0  0
   -4.5920    2.5270   -0.1800 C   0  0  0  0  0  0
   -5.1080    3.7840   -0.3440 N   0  0  0  0  0  0
   -6.1060    3.8970   -0.2940 H   0  0  0  0  0  0
   -4.4720    4.5460   -0.5070 H   0  0  0  0  0  0
   -5.4680    1.5160    0.0390 N   0  0  0  0  0  0
   -4.9810    0.2600    0.2050 C   0  0  0  0  0  0
   -5.9570   -0.8450    0.4440 C   0  0  0  0  0  0
   -6.9820   -0.4610    0.4560 H   0  0  0  0  0  0
   -5.7640   -1.3220    1.4100 H   0  0  0  0  0  0
   -5.8860   -1.5940   -0.3510 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 22  1  0  0  0
  7 14  1  0  0  0
  7 24  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 10 14  1  0  0  0
 14 15  1  0  0  0
 14 19  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
 19 21  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
M  END
> <s_m_entry_id>
508

> <s_m_entry_name>
CamMedNP_druglike.509

> <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>
   259.307

> <r_qp_dipole>
     4.829

> <r_qp_SASA>
   482.532

> <r_qp_FOSA>
   283.313

> <r_qp_FISA>
   169.157

> <r_qp_PISA>
    30.062

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   837.483

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0278470

> <r_qp_ACxDN^.5/SA>
   0.0222550

> <r_qp_glob>
   0.8904770

> <r_qp_QPpolrz>
    26.365

> <r_qp_QPlogPC16>
     8.207

> <r_qp_QPlogPoct>
    16.542

> <r_qp_QPlogPw>
    12.295

> <r_qp_QPlogPo/w>
     0.691

> <r_qp_QPlogS>
    -2.809

> <r_qp_CIQPlogS>
    -2.622

> <r_qp_QPlogHERG>
    -3.448

> <r_qp_QPPCaco>
   246.481

> <r_qp_QPlogBB>
    -0.979

> <r_qp_QPPMDCK>
   108.878

> <r_qp_QPlogKp>
    -4.339

> <r_qp_IP(eV)>
     9.096

> <r_qp_EA(eV)>
     1.295

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.283

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.802

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.906

> <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>
4

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.018433

$$$$
PTA_UDS_161_1
                    3D
 Structure written by MMmdl.
 80 84  0  0  1  0            999 V2000
    1.3300    0.6260   -0.1130 C   0  0  1  0  0  0
    0.9920    1.1670   -1.4810 C   0  0  0  0  0  0
    1.5150    2.0500   -1.8370 H   0  0  0  0  0  0
    0.7830    0.4730   -2.2870 H   0  0  0  0  0  0
   -0.0270    1.3330   -0.3660 C   0  0  1  0  0  0
   -1.3040    0.4710   -0.5180 C   0  0  1  0  0  0
   -1.3940    0.2870   -1.6000 H   0  0  0  0  0  0
   -1.1750   -0.9220    0.1070 C   0  0  0  0  0  0
   -2.0370   -1.5360   -0.1780 H   0  0  0  0  0  0
   -1.1640   -0.8820    1.2000 H   0  0  0  0  0  0
    0.1020   -1.6120   -0.3690 C   0  0  0  0  0  0
    0.1120   -1.6560   -1.4630 H   0  0  0  0  0  0
    0.0800   -2.6450   -0.0080 H   0  0  0  0  0  0
    1.3380   -0.8830    0.1800 C   0  0  1  0  0  0
    1.2590   -0.9550    1.2770 H   0  0  0  0  0  0
    2.7020   -1.5440   -0.2020 C   0  0  0  0  0  0
    2.9610   -1.6060   -1.7160 C   0  0  0  0  0  0
    2.2140   -2.2190   -2.2310 H   0  0  0  0  0  0
    3.9440   -2.0470   -1.9240 H   0  0  0  0  0  0
    2.9640   -0.6160   -2.1800 H   0  0  0  0  0  0
    2.7740   -2.9840    0.3520 C   0  0  0  0  0  0
    2.5850   -3.0020    1.4310 H   0  0  0  0  0  0
    3.7630   -3.4280    0.1880 H   0  0  0  0  0  0
    2.0490   -3.6450   -0.1340 H   0  0  0  0  0  0
    3.8380   -0.7200    0.4380 C   0  0  0  0  0  0
    4.7980   -1.2460    1.0040 O   0  0  0  0  0  0
    3.7970    0.7810    0.2590 C   0  0  0  0  0  0
    4.0350    1.0110   -0.7850 H   0  0  0  0  0  0
    4.5730    1.2350    0.8850 H   0  0  0  0  0  0
    2.4370    1.3350    0.6500 C   0  0  0  0  0  0
    2.4480    2.4130    0.4640 H   0  0  0  0  0  0
    2.2690    1.2000    1.7260 H   0  0  0  0  0  0
   -0.2250    2.7460    0.1820 C   0  0  0  0  0  0
    0.6320    3.3850   -0.0630 H   0  0  0  0  0  0
   -0.2340    2.6980    1.2760 H   0  0  0  0  0  0
   -1.4800    3.4860   -0.3060 C   0  0  0  0  0  0
   -1.1650    4.2000   -1.0740 H   0  0  0  0  0  0
   -1.8750    4.0930    0.5170 H   0  0  0  0  0  0
   -2.5610    2.5720   -0.8750 C   0  0  1  0  0  0
   -2.2890    2.3680   -1.9230 H   0  0  0  0  0  0
   -2.5980    1.2300   -0.1160 C   0  0  2  0  0  0
   -2.7370    1.3700    1.4160 C   0  0  0  0  0  0
   -1.8710    1.1770    2.2560 O   0  0  0  0  0  0
   -3.9590    1.7590    1.8320 O   0  0  0  0  0  0
   -3.8810    1.8050    2.8080 H   0  0  0  0  0  0
   -4.0190    3.0810   -0.8910 C   0  0  1  0  0  0
   -4.4300    4.0650   -2.0300 C   0  0  2  0  0  0
   -3.3330    5.0660   -2.4110 C   0  0  0  0  0  0
   -3.6920    5.7690   -3.1710 H   0  0  0  0  0  0
   -2.4680    4.5590   -2.8490 H   0  0  0  0  0  0
   -3.0090    5.6520   -1.5460 H   0  0  0  0  0  0
   -5.7030    4.8890   -1.6910 C   0  0  0  0  0  0
   -6.9650    4.0680   -1.4160 C   0  0  0  0  0  0
   -8.2730    4.8980   -1.4180 C   0  0  1  0  0  0
   -9.4870    3.9750   -1.3280 C   0  0  0  0  0  0
  -10.3710    3.8960   -2.3360 C   0  0  0  0  0  0
  -11.2380    3.2450   -2.2850 H   0  0  0  0  0  0
  -10.2550    4.4810   -3.2440 H   0  0  0  0  0  0
   -9.6700    3.1540   -0.0780 C   0  0  0  0  0  0
  -10.5960    2.5700   -0.1060 H   0  0  0  0  0  0
   -9.7190    3.7980    0.8050 H   0  0  0  0  0  0
   -8.8440    2.4480    0.0480 H   0  0  0  0  0  0
   -8.3080    5.4260   -2.3820 H   0  0  0  0  0  0
   -8.3100    5.9670   -0.3100 C   0  0  0  0  0  0
   -7.5550    7.1110   -0.6980 O   0  0  0  0  0  0
   -7.5640    7.7250    0.0560 H   0  0  0  0  0  0
   -7.9020    5.5820    0.6300 H   0  0  0  0  0  0
   -9.3360    6.3080   -0.1300 H   0  0  0  0  0  0
   -6.8590    3.5760   -0.4440 H   0  0  0  0  0  0
   -7.0510    3.2830   -2.1780 H   0  0  0  0  0  0
   -5.9090    5.5650   -2.5310 H   0  0  0  0  0  0
   -5.4880    5.5240   -0.8220 H   0  0  0  0  0  0
   -4.6410    3.4820   -2.9370 H   0  0  0  0  0  0
   -4.2240    3.5750    0.0680 H   0  0  0  0  0  0
   -4.8330    1.7570   -0.9580 C   0  0  0  0  0  0
   -5.3220    1.6080   -1.9280 H   0  0  0  0  0  0
   -5.6230    1.7570   -0.2000 H   0  0  0  0  0  0
   -3.8670    0.5920   -0.6990 C   0  0  0  0  0  0
   -3.6560    0.0930   -1.6540 H   0  0  0  0  0  0
   -4.3160   -0.1570   -0.0380 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 14  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 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  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 25  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  2  0  0  0
 25 27  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
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 46  1  0  0  0
 41 42  1  0  0  0
 41 78  1  0  0  0
 42 43  2  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 46 47  1  0  0  0
 46 74  1  0  0  0
 46 75  1  0  0  0
 47 48  1  0  0  0
 47 52  1  0  0  0
 47 73  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 71  1  0  0  0
 52 72  1  0  0  0
 53 54  1  0  0  0
 53 69  1  0  0  0
 53 70  1  0  0  0
 54 55  1  0  0  0
 54 63  1  0  0  0
 54 64  1  0  0  0
 55 56  2  0  0  0
 55 59  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
 64 65  1  0  0  0
 64 67  1  0  0  0
 64 68  1  0  0  0
 65 66  1  0  0  0
 75 76  1  0  0  0
 75 77  1  0  0  0
 75 78  1  0  0  0
 78 79  1  0  0  0
 78 80  1  0  0  0
M  END
> <s_m_entry_id>
509

> <s_m_entry_name>
CamMedNP_druglike.510

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   470.691

> <r_qp_dipole>
     6.082

> <r_qp_SASA>
   773.100

> <r_qp_FOSA>
   605.904

> <r_qp_FISA>
   136.648

> <r_qp_PISA>
    30.548

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1513.277

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0244460

> <r_qp_ACxDN^.5/SA>
   0.0104270

> <r_qp_glob>
   0.8245330

> <r_qp_QPpolrz>
    49.562

> <r_qp_QPlogPC16>
    13.812

> <r_qp_QPlogPoct>
    22.548

> <r_qp_QPlogPw>
     9.496

> <r_qp_QPlogPo/w>
     5.860

> <r_qp_QPlogS>
    -6.820

> <r_qp_CIQPlogS>
    -6.231

> <r_qp_QPlogHERG>
    -2.709

> <r_qp_QPPCaco>
   126.961

> <r_qp_QPlogBB>
    -1.259

> <r_qp_QPPMDCK>
    67.602

> <r_qp_QPlogKp>
    -3.162

> <r_qp_IP(eV)>
    10.006

> <r_qp_EA(eV)>
    -0.857

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     1.068

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    85.952

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.145

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
4.9e-05

$$$$
JW_UY_100_1
                    3D
 Structure written by MMmdl.
 82 86  0  0  1  0            999 V2000
    1.2870    0.4420   -0.8210 C   0  0  1  0  0  0
    1.1750   -0.3480   -2.1640 C   0  0  0  0  0  0
    2.0520   -0.9480   -2.3950 H   0  0  0  0  0  0
    1.0640    0.3470   -3.0060 H   0  0  0  0  0  0
    0.3080   -1.0150   -2.1920 H   0  0  0  0  0  0
   -0.0860    1.2600   -0.7140 C   0  0  1  0  0  0
   -0.3250    1.5440   -1.7480 H   0  0  0  0  0  0
   -1.2710    0.4160   -0.2030 C   0  0  0  0  0  0
   -1.1040   -0.8200    0.2990 C   0  0  0  0  0  0
   -1.9600   -1.4030    0.6280 H   0  0  0  0  0  0
    0.2210   -1.4870    0.4950 C   0  0  0  0  0  0
    0.3020   -2.2890   -0.2450 H   0  0  0  0  0  0
    0.2010   -1.9660    1.4800 H   0  0  0  0  0  0
    1.4190   -0.5150    0.4220 C   0  0  1  0  0  0
    1.3140    0.1500    1.2940 H   0  0  0  0  0  0
    2.8140   -1.2430    0.6320 C   0  0  0  0  0  0
    3.0380   -2.4830   -0.2640 C   0  0  0  0  0  0
    3.1040   -2.2490   -1.3240 H   0  0  0  0  0  0
    2.2580   -3.2370   -0.1300 H   0  0  0  0  0  0
    3.9860   -2.9720   -0.0050 H   0  0  0  0  0  0
    2.8820   -1.7720    2.0930 C   0  0  0  0  0  0
    2.6250   -0.9950    2.8210 H   0  0  0  0  0  0
    3.8900   -2.1300    2.3330 H   0  0  0  0  0  0
    2.1980   -2.6120    2.2540 H   0  0  0  0  0  0
    3.9890   -0.2500    0.4060 C   0  0  2  0  0  0
    4.9540   -0.7710    0.4160 H   0  0  0  0  0  0
    4.0210    0.7230    1.4680 O   0  0  0  0  0  0
    4.4900    0.3080    2.2160 H   0  0  0  0  0  0
    3.8620    0.5400   -0.9030 C   0  0  0  0  0  0
    3.9470   -0.1170   -1.7720 H   0  0  0  0  0  0
    4.7010    1.2480   -0.9560 H   0  0  0  0  0  0
    2.5550    1.3500   -0.9230 C   0  0  2  0  0  0
    2.5110    1.9410   -1.8450 H   0  0  0  0  0  0
    2.6380    2.2900    0.1540 O   0  0  0  0  0  0
    3.1250    1.8430    0.8900 H   0  0  0  0  0  0
   -0.0590    2.6030    0.0490 C   0  0  0  0  0  0
    0.6400    3.2950   -0.4330 H   0  0  0  0  0  0
    0.2750    2.4400    1.0810 H   0  0  0  0  0  0
   -1.4150    3.3300    0.0780 C   0  0  0  0  0  0
   -1.6700    3.6980   -0.9220 H   0  0  0  0  0  0
   -1.3010    4.2120    0.7110 H   0  0  0  0  0  0
   -2.4950    2.4020    0.6150 C   0  0  2  0  0  0
   -2.1760    2.1090    1.6300 H   0  0  0  0  0  0
   -2.6280    1.1200   -0.2470 C   0  0  1  0  0  0
   -3.0370    1.3550   -1.7230 C   0  0  0  0  0  0
   -3.0650    0.4020   -2.2660 H   0  0  0  0  0  0
   -2.3500    2.0150   -2.2610 H   0  0  0  0  0  0
   -4.0320    1.8020   -1.8200 H   0  0  0  0  0  0
   -3.9340    2.9350    0.7330 C   0  0  2  0  0  0
   -4.2000    3.4800   -0.1820 H   0  0  0  0  0  0
   -4.1910    3.8360    1.9530 C   0  0  1  0  0  0
   -3.9280    3.2870    2.8690 H   0  0  0  0  0  0
   -4.7800    1.6360    0.7910 C   0  0  0  0  0  0
   -5.5870    1.6850    0.0510 H   0  0  0  0  0  0
   -5.2470    1.4710    1.7680 H   0  0  0  0  0  0
   -3.8260    0.4710    0.4770 C   0  0  0  0  0  0
   -4.3190   -0.3080   -0.1160 H   0  0  0  0  0  0
   -3.5210    0.0160    1.4280 H   0  0  0  0  0  0
   -3.4850    5.1900    1.9870 C   0  0  1  0  0  0
   -3.5460    5.8130    0.7050 O   0  0  0  0  0  0
   -2.7870    7.0140    0.6640 C   0  0  0  0  0  0
   -2.8530    7.4250   -0.3480 H   0  0  0  0  0  0
   -1.7350    6.8150    0.8880 H   0  0  0  0  0  0
   -3.1890    7.7530    1.3630 H   0  0  0  0  0  0
   -2.4470    5.0910    2.3210 H   0  0  0  0  0  0
   -4.2020    5.9680    2.9550 O   0  0  0  0  0  0
   -5.5330    5.4550    3.0650 C   0  0  2  0  0  0
   -6.2260    6.2530    2.7750 H   0  0  0  0  0  0
   -5.8790    5.0380    4.4770 C   0  0  0  0  0  0
   -6.9140    4.7070    4.5640 H   0  0  0  0  0  0
   -5.1360    5.0240    5.6030 C   0  0  0  0  0  0
   -5.7310    4.5590    6.9060 C   0  0  0  0  0  0
   -5.6890    5.3620    7.6500 H   0  0  0  0  0  0
   -5.1750    3.6980    7.2900 H   0  0  0  0  0  0
   -6.7790    4.2570    6.8040 H   0  0  0  0  0  0
   -3.6970    5.4510    5.6820 C   0  0  0  0  0  0
   -3.5840    6.5030    5.4030 H   0  0  0  0  0  0
   -3.0680    4.8250    5.0420 H   0  0  0  0  0  0
   -3.3110    5.3500    6.7020 H   0  0  0  0  0  0
   -5.6400    4.2870    2.0870 C   0  0  0  0  0  0
   -6.0160    4.6500    1.1220 H   0  0  0  0  0  0
   -6.3160    3.4940    2.4230 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  1 32  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 36  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 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  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 25  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
 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 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 49  1  0  0  0
 44 45  1  0  0  0
 44 56  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 53  1  0  0  0
 51 52  1  0  0  0
 51 59  1  0  0  0
 51 80  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 59 60  1  0  0  0
 59 65  1  0  0  0
 59 66  1  0  0  0
 60 61  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
 66 67  1  0  0  0
 67 68  1  0  0  0
 67 69  1  0  0  0
 67 80  1  0  0  0
 69 70  1  0  0  0
 69 71  2  0  0  0
 71 72  1  0  0  0
 71 76  1  0  0  0
 72 73  1  0  0  0
 72 74  1  0  0  0
 72 75  1  0  0  0
 76 77  1  0  0  0
 76 78  1  0  0  0
 76 79  1  0  0  0
 80 81  1  0  0  0
 80 82  1  0  0  0
M  END
> <s_m_entry_id>
510

> <s_m_entry_name>
CamMedNP_druglike.511

> <i_qp_#stars>
2

> <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>
   472.707

> <r_qp_dipole>
     5.493

> <r_qp_SASA>
   766.675

> <r_qp_FOSA>
   693.970

> <r_qp_FISA>
    46.215

> <r_qp_PISA>
    26.490

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1524.897

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.800

> <r_qp_dip^2/V>
   0.0197870

> <r_qp_ACxDN^.5/SA>
   0.0125430

> <r_qp_glob>
   0.8356940

> <r_qp_QPpolrz>
    52.557

> <r_qp_QPlogPC16>
    13.207

> <r_qp_QPlogPoct>
    23.862

> <r_qp_QPlogPw>
    10.804

> <r_qp_QPlogPo/w>
     5.600

> <r_qp_QPlogS>
    -6.985

> <r_qp_CIQPlogS>
    -6.132

> <r_qp_QPlogHERG>
    -4.317

> <r_qp_QPPCaco>
  3611.168

> <r_qp_QPlogBB>
    -0.119

> <r_qp_QPPMDCK>
  1981.988

> <r_qp_QPlogKp>
    -1.894

> <r_qp_IP(eV)>
     9.304

> <r_qp_EA(eV)>
    -1.078

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     1.230

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    43.117

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
19

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.000625

$$$$
ZTF_UY_153
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    0.4970    0.5410   -0.5520 C   0  0  0  0  0  0
   -0.5270    1.2200   -1.2060 C   0  0  0  0  0  0
   -0.5550    2.3060   -1.2040 H   0  0  0  0  0  0
   -1.4920    0.4970   -1.8980 C   0  0  0  0  0  0
   -2.4480    1.2050   -2.5650 O   0  0  0  0  0  0
   -3.0510    0.5850   -3.0080 H   0  0  0  0  0  0
   -1.4690   -0.8970   -1.9200 C   0  0  0  0  0  0
   -2.2230   -1.4650   -2.4570 H   0  0  0  0  0  0
   -0.4560   -1.5780   -1.2410 C   0  0  0  0  0  0
   -0.4320   -2.6650   -1.2530 H   0  0  0  0  0  0
    0.5250   -0.8540   -0.5610 C   0  0  0  0  0  0
    1.6030   -1.5400    0.1650 C   0  0  0  0  0  0
    1.6640   -2.7650    0.2040 O   0  0  0  0  0  0
    2.5820   -0.6590    0.8940 C   0  0  0  0  0  0
    3.5360   -1.1820    1.0100 H   0  0  0  0  0  0
    2.1680   -0.4810    1.8940 H   0  0  0  0  0  0
    2.7420    0.6620    0.1410 C   0  0  1  0  0  0
    3.4260    0.6340   -1.2270 C   0  0  0  0  0  0
    3.3640    1.3160    0.7670 H   0  0  0  0  0  0
    1.4520    1.3090    0.0650 O   0  0  0  0  0  0
    4.2520   -0.4200   -1.6440 C   0  0  0  0  0  0
    4.4380   -1.2650   -0.9860 H   0  0  0  0  0  0
    4.8520   -0.4290   -2.9190 C   0  0  0  0  0  0
    5.7010   -1.6200   -3.3150 C   0  0  0  0  0  0
    7.1730   -1.3080   -3.2860 C   0  0  0  0  0  0
    7.5200   -0.9060   -2.3330 H   0  0  0  0  0  0
    8.0810   -1.4720   -4.2680 C   0  0  0  0  0  0
    7.8030   -2.0370   -5.6340 C   0  0  0  0  0  0
    6.7690   -2.3560   -5.7750 H   0  0  0  0  0  0
    8.4380   -2.9100   -5.8150 H   0  0  0  0  0  0
    8.0230   -1.2870   -6.4010 H   0  0  0  0  0  0
    9.5220   -1.0890   -4.0440 C   0  0  0  0  0  0
   10.1700   -1.9640   -4.1620 H   0  0  0  0  0  0
    9.6950   -0.6800   -3.0430 H   0  0  0  0  0  0
    9.8280   -0.3280   -4.7700 H   0  0  0  0  0  0
    5.3550   -1.9770   -4.2890 H   0  0  0  0  0  0
    5.5200   -2.4520   -2.6230 H   0  0  0  0  0  0
    4.6270    0.6600   -3.7770 C   0  0  0  0  0  0
    5.1950    0.7210   -5.0210 O   0  0  0  0  0  0
    5.9580    0.1220   -5.0480 H   0  0  0  0  0  0
    3.8070    1.7280   -3.3920 C   0  0  0  0  0  0
    3.5360    2.9030   -4.3040 C   0  0  0  0  0  0
    4.4750    4.0510   -4.0540 C   0  0  0  0  0  0
    5.4980    3.8500   -4.3700 H   0  0  0  0  0  0
    4.1950    5.2580   -3.5250 C   0  0  0  0  0  0
    2.8460    5.6970   -3.0260 C   0  0  0  0  0  0
    2.0890    4.9110   -3.0590 H   0  0  0  0  0  0
    2.4800    6.5370   -3.6240 H   0  0  0  0  0  0
    2.9210    6.0240   -1.9830 H   0  0  0  0  0  0
    5.2750    6.2990   -3.3810 C   0  0  0  0  0  0
    5.0080    7.2020   -3.9400 H   0  0  0  0  0  0
    6.2430    5.9500   -3.7560 H   0  0  0  0  0  0
    5.4050    6.5680   -2.3270 H   0  0  0  0  0  0
    2.4850    3.1940   -4.2050 H   0  0  0  0  0  0
    3.6300    2.6010   -5.3550 H   0  0  0  0  0  0
    3.2400    1.7130   -2.1090 C   0  0  0  0  0  0
    2.6240    2.5570   -1.8000 H   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  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  2  0  0  0
 12 14  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 19  1  0  0  0
 17 20  1  0  0  0
 18 21  2  0  0  0
 18 56  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 38  2  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 56  2  0  0  0
 42 43  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
511

> <s_m_entry_name>
CamMedNP_druglike.512

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   392.494

> <r_qp_dipole>
     1.761

> <r_qp_SASA>
   720.322

> <r_qp_FOSA>
   454.906

> <r_qp_FISA>
   114.867

> <r_qp_PISA>
   150.548

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1318.446

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0023510

> <r_qp_ACxDN^.5/SA>
   0.0083440

> <r_qp_glob>
   0.8072600

> <r_qp_QPpolrz>
    44.195

> <r_qp_QPlogPC16>
    12.817

> <r_qp_QPlogPoct>
    19.578

> <r_qp_QPlogPw>
     9.050

> <r_qp_QPlogPo/w>
     4.979

> <r_qp_QPlogS>
    -6.696

> <r_qp_CIQPlogS>
    -6.230

> <r_qp_QPlogHERG>
    -5.369

> <r_qp_QPPCaco>
   806.516

> <r_qp_QPlogBB>
    -0.973

> <r_qp_QPPMDCK>
   392.112

> <r_qp_QPlogKp>
    -2.530

> <r_qp_IP(eV)>
     9.078

> <r_qp_EA(eV)>
     0.381

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.046

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.604

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.000233

$$$$
PTA_UDS_028
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    1.0150    0.6790   -0.3620 C   0  0  0  0  0  0
   -0.2590    1.2480   -0.5030 C   0  0  0  0  0  0
   -0.4350    2.5420   -0.9260 O   0  0  0  0  0  0
    0.4740    2.9090   -1.0830 H   0  0  0  0  0  0
   -1.4050    0.5120   -0.2190 C   0  0  0  0  0  0
   -2.3810    0.9740   -0.3420 H   0  0  0  0  0  0
   -1.2900   -0.8100    0.2230 C   0  0  0  0  0  0
   -2.5180   -1.6260    0.5000 C   0  0  0  0  0  0
   -3.3400   -0.9910    0.8440 H   0  0  0  0  0  0
   -2.3270   -2.3640    1.2860 H   0  0  0  0  0  0
   -2.8320   -2.1490   -0.4090 H   0  0  0  0  0  0
   -0.0150   -1.3810    0.3470 C   0  0  0  0  0  0
    0.0760   -2.4170    0.6720 H   0  0  0  0  0  0
    1.1470   -0.6420    0.0620 C   0  0  0  0  0  0
    2.4890   -1.2970    0.2150 C   0  0  0  0  0  0
    2.5210   -2.1680   -0.4520 H   0  0  0  0  0  0
    2.5810   -1.6480    1.2510 H   0  0  0  0  0  0
    3.6840   -0.4290   -0.0920 C   0  0  0  0  0  0
    3.5640    0.9040   -0.5170 C   0  0  0  0  0  0
    2.2140    1.4870   -0.6720 C   0  0  0  0  0  0
    2.0060    2.6380   -1.0530 O   0  0  0  0  0  0
    4.9660   -1.0020    0.0570 C   0  0  0  0  0  0
    5.0300   -2.0350    0.3870 H   0  0  0  0  0  0
    6.1170   -0.2620   -0.2100 C   0  0  0  0  0  0
    7.4080   -0.7050   -0.1040 O   0  0  0  0  0  0
    7.6110   -2.0570    0.3130 C   0  0  0  0  0  0
    9.0890   -2.3160    0.2730 C   0  0  0  0  0  0
    9.5360   -2.0810   -0.6930 H   0  0  0  0  0  0
    9.8940   -2.7910    1.2470 C   0  0  0  0  0  0
   11.3830   -2.9600    0.9950 C   0  0  0  0  0  0
   11.7710   -4.4070    0.8520 C   0  0  0  0  0  0
   11.3830   -4.8760   -0.0520 H   0  0  0  0  0  0
   12.5310   -5.1520    1.6790 C   0  0  0  0  0  0
   12.8330   -6.5910    1.3490 C   0  0  0  0  0  0
   12.3840   -6.9060    0.4010 H   0  0  0  0  0  0
   12.4460   -7.2500    2.1340 H   0  0  0  0  0  0
   13.9150   -6.7420    1.2700 H   0  0  0  0  0  0
   13.1340   -4.6770    2.9710 C   0  0  0  0  0  0
   12.8340   -3.6640    3.2480 H   0  0  0  0  0  0
   14.2270   -4.6940    2.9040 H   0  0  0  0  0  0
   12.8300   -5.3350    3.7920 H   0  0  0  0  0  0
   11.9410   -2.4480    1.7840 H   0  0  0  0  0  0
   11.6760   -2.4490    0.0680 H   0  0  0  0  0  0
    9.4460   -3.1570    2.6370 C   0  0  0  0  0  0
    8.3910   -2.9530    2.8250 H   0  0  0  0  0  0
   10.0190   -2.5890    3.3780 H   0  0  0  0  0  0
    9.6070   -4.2240    2.8220 H   0  0  0  0  0  0
    7.1280   -2.7430   -0.3940 H   0  0  0  0  0  0
    7.1890   -2.2000    1.3100 H   0  0  0  0  0  0
    5.9890    1.0620   -0.6300 C   0  0  0  0  0  0
    6.8920    1.6310   -0.8340 H   0  0  0  0  0  0
    4.7260    1.6420   -0.7820 C   0  0  0  0  0  0
    4.6520    2.9430   -1.1940 O   0  0  0  0  0  0
    5.5420    3.3010   -1.3440 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  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 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
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 44  1  0  0  0
 30 31  1  0  0  0
 30 42  1  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
512

> <s_m_entry_name>
CamMedNP_druglike.513

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   378.467

> <r_qp_dipole>
     8.712

> <r_qp_SASA>
   733.118

> <r_qp_FOSA>
   435.221

> <r_qp_FISA>
   117.456

> <r_qp_PISA>
   180.441

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1284.887

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0590740

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7796530

> <r_qp_QPpolrz>
    42.496

> <r_qp_QPlogPC16>
    12.363

> <r_qp_QPlogPoct>
    15.665

> <r_qp_QPlogPw>
     4.182

> <r_qp_QPlogPo/w>
     5.980

> <r_qp_QPlogS>
    -7.792

> <r_qp_CIQPlogS>
    -6.841

> <r_qp_QPlogHERG>
    -5.958

> <r_qp_QPPCaco>
   762.186

> <r_qp_QPlogBB>
    -1.147

> <r_qp_QPPMDCK>
   368.869

> <r_qp_QPlogKp>
    -2.377

> <r_qp_IP(eV)>
     8.947

> <r_qp_EA(eV)>
     0.713

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.449

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.987

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
2.6e-05

$$$$
BNG_UY_XX09
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.0660    0.1840    0.9680 C   0  0  0  0  0  0
    1.8250    0.2920    1.7360 H   0  0  0  0  0  0
    0.1310    1.2170    0.8270 C   0  0  0  0  0  0
    0.1830    2.0720    1.4950 H   0  0  0  0  0  0
   -0.8430    1.1410   -0.1650 C   0  0  0  0  0  0
   -1.7700    2.1280   -0.3300 O   0  0  0  0  0  0
   -1.6170    2.8230    0.3310 H   0  0  0  0  0  0
   -0.8950    0.0540   -1.0280 C   0  0  0  0  0  0
   -1.6490    0.0050   -1.8070 H   0  0  0  0  0  0
    0.0390   -0.9700   -0.8890 C   0  0  0  0  0  0
   -0.0450   -2.0070   -1.7860 O   0  0  0  0  0  0
    0.7370   -2.5920   -1.6230 H   0  0  0  0  0  0
    1.0190   -0.9280    0.1200 C   0  0  0  0  0  0
    1.9720   -2.0660    0.2130 C   0  0  0  0  0  0
    2.8070   -2.2450    1.4230 C   0  0  0  0  0  0
    2.6020   -1.6500    2.3030 H   0  0  0  0  0  0
    3.7910   -3.1510    1.4070 C   0  0  0  0  0  0
    4.6780   -3.4190    2.5460 C   0  0  0  0  0  0
    3.9930   -3.7310    0.5070 H   0  0  0  0  0  0
    2.0000   -2.8580   -0.7290 O   0  0  0  0  0  0
    4.2130   -3.4560    3.8660 C   0  0  0  0  0  0
    3.1660   -3.2730    4.0960 H   0  0  0  0  0  0
    5.0870   -3.7470    4.9180 C   0  0  0  0  0  0
    4.7160   -3.7720    5.9390 H   0  0  0  0  0  0
    6.4320   -4.0180    4.6620 C   0  0  0  0  0  0
    6.9090   -3.9990    3.3520 C   0  0  0  0  0  0
    6.0300   -3.7060    2.2980 C   0  0  0  0  0  0
    6.4040   -3.6960    1.2760 H   0  0  0  0  0  0
    7.2060   -4.2920    5.7540 O   0  0  0  0  0  0
    8.5990   -4.6160    5.5600 C   0  0  0  0  0  0
    8.7960   -6.0300    6.1210 C   0  0  0  0  0  0
    8.4540   -6.0890    7.1610 H   0  0  0  0  0  0
    9.8460   -6.3440    6.0860 H   0  0  0  0  0  0
    8.2000   -6.7600    5.5590 H   0  0  0  0  0  0
    9.3940   -3.6110    6.4020 C   0  0  0  0  0  0
    9.2320   -2.5870    6.0440 H   0  0  0  0  0  0
   10.4700   -3.8160    6.3800 H   0  0  0  0  0  0
    9.0620   -3.6280    7.4470 H   0  0  0  0  0  0
    9.0950   -4.5720    4.1320 C   0  0  0  0  0  0
   10.1460   -4.7910    3.9560 H   0  0  0  0  0  0
    8.3100   -4.2840    3.0910 C   0  0  0  0  0  0
    8.6920   -4.2610    2.0760 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  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 13  2  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 20  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
 18 21  2  0  0  0
 18 27  1  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
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 41  1  0  0  0
 27 28  1  0  0  0
 29 30  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
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
513

> <s_m_entry_name>
CamMedNP_druglike.514

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   322.360

> <r_qp_dipole>
     7.180

> <r_qp_SASA>
   615.330

> <r_qp_FOSA>
   171.718

> <r_qp_FISA>
   132.821

> <r_qp_PISA>
   310.791

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1062.053

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0485440

> <r_qp_ACxDN^.5/SA>
   0.0052820

> <r_qp_glob>
   0.8181270

> <r_qp_QPpolrz>
    35.465

> <r_qp_QPlogPC16>
    11.397

> <r_qp_QPlogPoct>
    15.478

> <r_qp_QPlogPw>
     7.560

> <r_qp_QPlogPo/w>
     4.020

> <r_qp_QPlogS>
    -5.326

> <r_qp_CIQPlogS>
    -5.347

> <r_qp_QPlogHERG>
    -5.957

> <r_qp_QPPCaco>
   544.949

> <r_qp_QPlogBB>
    -1.121

> <r_qp_QPPMDCK>
   256.674

> <r_qp_QPlogKp>
    -2.297

> <r_qp_IP(eV)>
     8.952

> <r_qp_EA(eV)>
     0.914

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.621

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.496

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.007696

$$$$
AN_UY_025
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.3040    0.0000    0.3990 C   0  0  0  0  0  0
    2.5800    0.6530    0.8930 C   0  0  0  0  0  0
    3.1930    1.5590   -0.1410 C   0  0  0  0  0  0
    3.3860    1.0640   -1.0940 H   0  0  0  0  0  0
    3.5280    2.8590   -0.0240 C   0  0  0  0  0  0
    4.1290    3.5980   -1.1930 C   0  0  0  0  0  0
    4.2310    2.9640   -2.0800 H   0  0  0  0  0  0
    5.1260    3.9700   -0.9340 H   0  0  0  0  0  0
    3.4990    4.4510   -1.4660 H   0  0  0  0  0  0
    3.3710    3.6980    1.2140 C   0  0  0  0  0  0
    2.9830    3.1450    2.0720 H   0  0  0  0  0  0
    2.6840    4.5280    1.0200 H   0  0  0  0  0  0
    4.3390    4.1150    1.5110 H   0  0  0  0  0  0
    3.3240   -0.1030    1.1690 H   0  0  0  0  0  0
    2.3560    1.1690    1.8320 H   0  0  0  0  0  0
    0.0830    0.6960    0.3810 C   0  0  0  0  0  0
   -0.0270    2.0070    0.7580 O   0  0  0  0  0  0
    0.8490    2.4220    0.7000 H   0  0  0  0  0  0
   -1.1020    0.0850   -0.0330 C   0  0  0  0  0  0
   -2.0310    0.6490   -0.0280 H   0  0  0  0  0  0
   -1.0920   -1.2370   -0.4670 C   0  0  0  0  0  0
   -2.0160   -1.7010   -0.8020 H   0  0  0  0  0  0
    0.1070   -1.9510   -0.4790 C   0  0  0  0  0  0
    1.3070   -1.3330   -0.0570 C   0  0  0  0  0  0
    0.1880   -3.3530   -1.0020 C   0  0  1  0  0  0
    1.2610   -4.0700   -0.1890 C   0  0  2  0  0  0
    1.0460   -4.0080    0.8890 H   0  0  0  0  0  0
    0.4580   -3.2720   -2.0690 H   0  0  0  0  0  0
    2.5600   -3.3660   -0.4920 C   0  0  0  0  0  0
    2.8040   -3.3750   -1.5620 H   0  0  0  0  0  0
    3.3900   -3.8540    0.0280 H   0  0  0  0  0  0
    2.5200   -1.9950   -0.0470 O   0  0  0  0  0  0
   -0.9900   -4.1870   -0.9430 O   0  0  0  0  0  0
   -0.4130   -5.4460   -0.9960 C   0  0  0  0  0  0
    0.9340   -5.4410   -0.6320 C   0  0  0  0  0  0
   -1.0620   -6.5980   -1.3730 C   0  0  0  0  0  0
   -2.1080   -6.5880   -1.6550 H   0  0  0  0  0  0
   -0.3140   -7.7780   -1.4040 C   0  0  0  0  0  0
    1.0520   -7.8050   -1.0320 C   0  0  0  0  0  0
    1.8920   -9.0640   -1.0490 C   0  0  0  0  0  0
    2.5460   -9.2880   -2.3850 C   0  0  0  0  0  0
    1.8570   -9.5730   -3.1800 H   0  0  0  0  0  0
    3.8540   -9.1910   -2.6960 C   0  0  0  0  0  0
    4.3280   -9.4700   -4.0990 C   0  0  0  0  0  0
    3.5090   -9.7540   -4.7680 H   0  0  0  0  0  0
    5.0540  -10.2900   -4.0970 H   0  0  0  0  0  0
    4.8080   -8.5810   -4.5210 H   0  0  0  0  0  0
    4.9510   -8.8000   -1.7450 C   0  0  0  0  0  0
    4.5920   -8.5250   -0.7510 H   0  0  0  0  0  0
    5.4970   -7.9360   -2.1370 H   0  0  0  0  0  0
    5.6570   -9.6280   -1.6250 H   0  0  0  0  0  0
    1.2730   -9.9350   -0.8030 H   0  0  0  0  0  0
    2.6200   -9.0230   -0.2320 H   0  0  0  0  0  0
    1.6780   -6.6030   -0.6400 C   0  0  0  0  0  0
    2.7210   -6.5920   -0.3360 H   0  0  0  0  0  0
   -0.9960   -8.8900   -1.8210 O   0  0  0  0  0  0
   -0.3790   -9.6230   -1.9630 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 16  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3  5  2  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  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  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  2  0  0  0
 23 25  1  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 33  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 35  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 35 54  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 56  1  0  0  0
 39 40  1  0  0  0
 39 54  2  0  0  0
 40 41  1  0  0  0
 40 52  1  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 54 55  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
514

> <s_m_entry_name>
CamMedNP_druglike.515

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   392.494

> <r_qp_dipole>
     5.675

> <r_qp_SASA>
   724.690

> <r_qp_FOSA>
   472.664

> <r_qp_FISA>
    74.275

> <r_qp_PISA>
   177.751

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1301.793

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0247390

> <r_qp_ACxDN^.5/SA>
   0.0058540

> <r_qp_glob>
   0.7956240

> <r_qp_QPpolrz>
    43.789

> <r_qp_QPlogPC16>
    12.600

> <r_qp_QPlogPoct>
    18.853

> <r_qp_QPlogPw>
     7.738

> <r_qp_QPlogPo/w>
     5.681

> <r_qp_QPlogS>
    -7.184

> <r_qp_CIQPlogS>
    -6.694

> <r_qp_QPlogHERG>
    -5.687

> <r_qp_QPPCaco>
  1956.834

> <r_qp_QPlogBB>
    -0.580

> <r_qp_QPPMDCK>
  1022.081

> <r_qp_QPlogKp>
    -1.686

> <r_qp_IP(eV)>
     8.907

> <r_qp_EA(eV)>
    -0.112

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.224

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.314

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.000529

$$$$
ZTF_UY_122
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.2760    0.4280   -0.0430 C   0  0  0  0  0  0
    0.1300    1.0710   -0.5060 C   0  0  0  0  0  0
    0.1710    2.1220   -0.7800 H   0  0  0  0  0  0
   -1.0690    0.3680   -0.6260 C   0  0  0  0  0  0
   -2.1320    1.0930   -1.0880 O   0  0  0  0  0  0
   -2.9170    0.5290   -1.1450 H   0  0  0  0  0  0
   -1.1460   -0.9890   -0.2840 C   0  0  0  0  0  0
   -2.4180   -1.8020   -0.3750 C   0  0  0  0  0  0
   -3.3020   -1.6290    0.8310 C   0  0  0  0  0  0
   -3.7840   -0.6540    0.8970 H   0  0  0  0  0  0
   -3.5710   -2.5270    1.7990 C   0  0  0  0  0  0
   -2.9900   -3.9120    1.8870 C   0  0  0  0  0  0
   -2.2370   -4.1200    1.1250 H   0  0  0  0  0  0
   -3.7830   -4.6590    1.7860 H   0  0  0  0  0  0
   -2.5060   -4.0530    2.8600 H   0  0  0  0  0  0
   -4.5130   -2.1820    2.9230 C   0  0  0  0  0  0
   -5.3560   -2.8810    2.9390 H   0  0  0  0  0  0
   -4.9230   -1.1700    2.8290 H   0  0  0  0  0  0
   -3.9940   -2.2400    3.8850 H   0  0  0  0  0  0
   -2.1650   -2.8530   -0.5520 H   0  0  0  0  0  0
   -2.9790   -1.5160   -1.2730 H   0  0  0  0  0  0
    0.0160   -1.6140    0.2080 C   0  0  0  0  0  0
   -0.0230   -2.6610    0.5080 H   0  0  0  0  0  0
    1.2280   -0.9150    0.3390 C   0  0  0  0  0  0
    2.4340   -1.5870    0.9360 C   0  0  2  0  0  0
    2.1590   -1.9860    1.9240 H   0  0  0  0  0  0
    3.6360   -0.6430    1.0810 C   0  0  1  0  0  0
    3.6320   -0.1810    2.0750 H   0  0  0  0  0  0
    4.7280   -1.6310    0.8950 C   0  0  0  0  0  0
    3.6100    0.4170   -0.0120 C   0  0  0  0  0  0
    4.4520    1.1070    0.1170 H   0  0  0  0  0  0
    3.7110   -0.0080   -1.0210 H   0  0  0  0  0  0
    2.4100    1.1920    0.0500 O   0  0  0  0  0  0
    4.2080   -2.7870    0.3210 C   0  0  0  0  0  0
    2.8480   -2.7170    0.1220 O   0  0  0  0  0  0
    5.0070   -3.8700   -0.0230 C   0  0  0  0  0  0
    4.4300   -5.0920   -0.6870 C   0  0  0  0  0  0
    4.6600   -5.1030   -2.1760 C   0  0  0  0  0  0
    5.6900   -5.3280   -2.4540 H   0  0  0  0  0  0
    3.7660   -4.8900   -3.1610 C   0  0  0  0  0  0
    2.3140   -4.5560   -2.9570 C   0  0  0  0  0  0
    2.0230   -4.4840   -1.9070 H   0  0  0  0  0  0
    1.6840   -5.3220   -3.4200 H   0  0  0  0  0  0
    2.0820   -3.5920   -3.4220 H   0  0  0  0  0  0
    4.1880   -4.9590   -4.6050 C   0  0  0  0  0  0
    3.6140   -5.7300   -5.1300 H   0  0  0  0  0  0
    5.2500   -5.2010   -4.7180 H   0  0  0  0  0  0
    4.0120   -3.9970   -5.0980 H   0  0  0  0  0  0
    3.3700   -5.1960   -0.4340 H   0  0  0  0  0  0
    4.8930   -5.9900   -0.2570 H   0  0  0  0  0  0
    6.3770   -3.7460    0.2580 C   0  0  0  0  0  0
    7.2080   -4.7890   -0.0540 O   0  0  0  0  0  0
    8.1170   -4.5550    0.1940 H   0  0  0  0  0  0
    6.9100   -2.5860    0.8480 C   0  0  0  0  0  0
    7.9730   -2.5050    1.0570 H   0  0  0  0  0  0
    6.0780   -1.5100    1.1660 C   0  0  0  0  0  0
    6.4860   -0.6070    1.6070 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 33  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 22  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 35  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 30  1  0  0  0
 29 34  2  0  0  0
 29 56  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
 36 37  1  0  0  0
 36 51  2  0  0  0
 37 38  1  0  0  0
 37 49  1  0  0  0
 37 50  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 51 52  1  0  0  0
 51 54  1  0  0  0
 52 53  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
515

> <s_m_entry_name>
CamMedNP_druglike.516

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   392.494

> <r_qp_dipole>
     2.416

> <r_qp_SASA>
   691.718

> <r_qp_FOSA>
   450.382

> <r_qp_FISA>
    80.366

> <r_qp_PISA>
   160.970

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1286.723

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0045350

> <r_qp_ACxDN^.5/SA>
   0.0061340

> <r_qp_glob>
   0.8271020

> <r_qp_QPpolrz>
    43.025

> <r_qp_QPlogPC16>
    12.319

> <r_qp_QPlogPoct>
    18.443

> <r_qp_QPlogPw>
     7.586

> <r_qp_QPlogPo/w>
     5.533

> <r_qp_QPlogS>
    -6.588

> <r_qp_CIQPlogS>
    -6.694

> <r_qp_QPlogHERG>
    -5.097

> <r_qp_QPPCaco>
  1713.110

> <r_qp_QPlogBB>
    -0.581

> <r_qp_QPPMDCK>
   885.206

> <r_qp_QPlogKp>
    -1.858

> <r_qp_IP(eV)>
     9.000

> <r_qp_EA(eV)>
    -0.161

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.192

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.945

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.001408

$$$$
ETS_UY_069
                    3D
 Structure written by MMmdl.
 58 57  0  0  1  0            999 V2000
   -0.7780   -1.6510    0.0150 O   0  0  0  0  0  0
    0.5730   -2.0290    0.2730 C   0  0  0  0  0  0
    1.4800   -1.4990   -0.8370 C   0  0  1  0  0  0
    2.9530   -1.5760   -0.4360 C   0  0  0  0  0  0
    3.7310   -1.0070   -1.5070 O   0  0  0  0  0  0
    3.2580   -2.6210   -0.3030 H   0  0  0  0  0  0
    3.1290   -1.0090    0.4840 H   0  0  0  0  0  0
    1.2050   -0.4720   -1.1040 H   0  0  0  0  0  0
    1.2910   -2.2920   -2.0190 O   0  0  0  0  0  0
    1.9150   -1.9430   -2.6820 H   0  0  0  0  0  0
    0.6140   -3.1220    0.3240 H   0  0  0  0  0  0
    0.8510   -1.6080    1.2440 H   0  0  0  0  0  0
   -1.3350   -2.1200    0.6590 H   0  0  0  0  0  0
    5.0740   -0.9610   -1.2660 C   0  0  0  0  0  0
    5.7720   -0.3460   -2.4570 C   0  0  0  0  0  0
    7.2800   -0.2370   -2.2410 C   0  0  0  0  0  0
    7.9710    0.3970   -3.4500 C   0  0  0  0  0  0
    9.4820    0.5090   -3.2320 C   0  0  0  0  0  0
   10.1710    1.1510   -4.4380 C   0  0  0  0  0  0
   11.6810    1.2680   -4.2180 C   0  0  0  0  0  0
   12.3690    1.9190   -5.4200 C   0  0  0  0  0  0
   13.8780    2.0390   -5.1990 C   0  0  0  0  0  0
   14.5650    2.6950   -6.3980 C   0  0  0  0  0  0
   16.0740    2.8190   -6.1770 C   0  0  0  0  0  0
   16.7600    3.4780   -7.3750 C   0  0  0  0  0  0
   18.2690    3.6030   -7.1530 C   0  0  0  0  0  0
   18.9550    4.2620   -8.3490 C   0  0  0  0  0  0
   20.4540    4.3890   -8.1330 C   0  0  0  0  0  0
   20.9240    4.8630   -9.0000 H   0  0  0  0  0  0
   20.9150    3.4060   -7.9920 H   0  0  0  0  0  0
   20.6740    5.0000   -7.2520 H   0  0  0  0  0  0
   18.5310    5.2590   -8.5190 H   0  0  0  0  0  0
   18.7710    3.6730   -9.2550 H   0  0  0  0  0  0
   18.7000    2.6080   -6.9850 H   0  0  0  0  0  0
   18.4590    4.1940   -6.2490 H   0  0  0  0  0  0
   16.3300    4.4720   -7.5430 H   0  0  0  0  0  0
   16.5700    2.8860   -8.2780 H   0  0  0  0  0  0
   16.5030    1.8240   -6.0090 H   0  0  0  0  0  0
   16.2650    3.4100   -5.2730 H   0  0  0  0  0  0
   14.1360    3.6900   -6.5680 H   0  0  0  0  0  0
   14.3740    2.1020   -7.3010 H   0  0  0  0  0  0
   14.3050    1.0440   -5.0300 H   0  0  0  0  0  0
   14.0710    2.6320   -4.2970 H   0  0  0  0  0  0
   11.9420    2.9140   -5.5930 H   0  0  0  0  0  0
   12.1760    1.3230   -6.3210 H   0  0  0  0  0  0
   12.1050    0.2720   -4.0460 H   0  0  0  0  0  0
   11.8760    1.8630   -3.3180 H   0  0  0  0  0  0
    9.7480    2.1480   -4.6150 H   0  0  0  0  0  0
    9.9760    0.5520   -5.3350 H   0  0  0  0  0  0
    9.9030   -0.4880   -3.0560 H   0  0  0  0  0  0
    9.6800    1.1080   -2.3340 H   0  0  0  0  0  0
    7.5510    1.3940   -3.6320 H   0  0  0  0  0  0
    7.7730   -0.2060   -4.3440 H   0  0  0  0  0  0
    7.7000   -1.2340   -2.0560 H   0  0  0  0  0  0
    7.4830    0.3610   -1.3440 H   0  0  0  0  0  0
    5.3500    0.6520   -2.6220 H   0  0  0  0  0  0
    5.5660   -0.9700   -3.3330 H   0  0  0  0  0  0
    5.6200   -1.3570   -0.2480 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  7  1  0  0  0
  5 14  1  0  0  0
  9 10  1  0  0  0
 14 15  1  0  0  0
 14 58  2  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 25 26  1  0  0  0
 25 36  1  0  0  0
 25 37  1  0  0  0
 26 27  1  0  0  0
 26 34  1  0  0  0
 26 35  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
M  END
> <s_m_entry_id>
516

> <s_m_entry_name>
CamMedNP_druglike.517

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
18

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   316.480

> <r_qp_dipole>
     1.540

> <r_qp_SASA>
   773.361

> <r_qp_FOSA>
   633.219

> <r_qp_FISA>
   140.142

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1306.428

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0018150

> <r_qp_ACxDN^.5/SA>
   0.0098750

> <r_qp_glob>
   0.7473200

> <r_qp_QPpolrz>
    34.571

> <r_qp_QPlogPC16>
    12.078

> <r_qp_QPlogPoct>
    16.012

> <r_qp_QPlogPw>
     6.811

> <r_qp_QPlogPo/w>
     4.057

> <r_qp_QPlogS>
    -5.298

> <r_qp_CIQPlogS>
    -3.469

> <r_qp_QPlogHERG>
    -5.621

> <r_qp_QPPCaco>
   464.445

> <r_qp_QPlogBB>
    -2.194

> <r_qp_QPPMDCK>
   215.946

> <r_qp_QPlogKp>
    -2.374

> <r_qp_IP(eV)>
    11.164

> <r_qp_EA(eV)>
    -0.779

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.260

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.908

> <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>
22

> <r_qp_Jm>
0.006726

$$$$
SE_UB_004_56
                    3D
 Structure written by MMmdl.
 69 71  0  0  1  0            999 V2000
    1.7990    1.0080   -0.7260 C   0  0  1  0  0  0
    1.9370    1.0780   -2.2670 C   0  0  0  0  0  0
    2.9250    0.7910   -2.6220 H   0  0  0  0  0  0
    1.7910    2.1040   -2.6220 H   0  0  0  0  0  0
    1.2070    0.4610   -2.7940 H   0  0  0  0  0  0
    0.3510    1.5350   -0.3170 C   0  0  1  0  0  0
    0.0840    3.0340   -0.6490 C   0  0  0  0  0  0
   -1.1420    3.5980    0.0860 C   0  0  0  0  0  0
   -1.4930    5.0750   -0.0200 C   0  0  0  0  0  0
   -2.7180    5.4120    0.8110 C   0  0  0  0  0  0
   -2.9920    6.4710    0.7550 H   0  0  0  0  0  0
   -2.5380    5.1750    1.8650 H   0  0  0  0  0  0
   -3.5810    4.8320    0.4650 H   0  0  0  0  0  0
   -0.8980    6.0780   -0.6990 C   0  0  0  0  0  0
   -1.3420    7.0700   -0.5990 H   0  0  0  0  0  0
    0.2880    6.1220   -1.6020 C   0  0  0  0  0  0
    1.3140    6.8620   -0.9550 O   0  0  0  0  0  0
    1.4830    6.4150   -0.1080 H   0  0  0  0  0  0
    0.0220    6.6500   -2.5240 H   0  0  0  0  0  0
    0.6900    5.1570   -1.8970 H   0  0  0  0  0  0
   -1.0070    3.3830    1.1550 H   0  0  0  0  0  0
   -2.0310    3.0390   -0.2250 H   0  0  0  0  0  0
   -0.0350    3.1650   -1.7290 H   0  0  0  0  0  0
    0.9430    3.6290   -0.3310 H   0  0  0  0  0  0
    0.2980    1.4800    0.7810 H   0  0  0  0  0  0
   -0.6950    0.5460   -0.8380 C   0  0  0  0  0  0
   -1.6410    0.8000   -1.7590 C   0  0  0  0  0  0
   -2.3300    0.0280   -2.0890 H   0  0  0  0  0  0
   -1.7540    1.7680   -2.2340 H   0  0  0  0  0  0
   -0.5550   -0.8420   -0.2570 C   0  0  0  0  0  0
   -1.3360   -1.5000   -0.6510 H   0  0  0  0  0  0
   -0.7200   -0.7810    0.8260 H   0  0  0  0  0  0
    0.8380   -1.4430   -0.5280 C   0  0  1  0  0  0
    0.9760   -1.7750   -1.9330 O   0  0  0  0  0  0
    0.9260   -2.3520    0.0710 H   0  0  0  0  0  0
    1.9590   -0.4480   -0.0940 C   0  0  1  0  0  0
    1.7410   -0.2690    0.9720 H   0  0  0  0  0  0
    3.4180   -1.0610   -0.0620 C   0  0  2  0  0  0
    3.9540   -1.5650   -1.4160 C   0  0  0  0  0  0
    3.3440   -2.3740   -1.8240 H   0  0  0  0  0  0
    4.9660   -1.9750   -1.2990 H   0  0  0  0  0  0
    4.0340   -0.7870   -2.1720 H   0  0  0  0  0  0
    3.4860   -2.2940    0.8940 C   0  0  0  0  0  0
    2.9200   -2.0050    2.1650 O   0  0  0  0  0  0
    3.0560   -2.7880    2.7250 H   0  0  0  0  0  0
    4.5270   -2.6010    1.0510 H   0  0  0  0  0  0
    2.9540   -3.1530    0.4760 H   0  0  0  0  0  0
    4.3920    0.0050    0.5100 C   0  0  0  0  0  0
    5.4260   -0.3570    0.4520 H   0  0  0  0  0  0
    4.1870    0.1610    1.5780 H   0  0  0  0  0  0
    4.3020    1.3540   -0.1840 C   0  0  0  0  0  0
    4.6370    1.2770   -1.2240 H   0  0  0  0  0  0
    4.9940    2.0510    0.3050 H   0  0  0  0  0  0
    2.8910    1.9270   -0.1100 C   0  0  0  0  0  0
    2.9080    2.9020   -0.6120 H   0  0  0  0  0  0
    2.6510    2.1240    0.9440 H   0  0  0  0  0  0
    0.3550   -2.8110   -2.5550 C   0  0  0  0  0  0
   -0.0550   -3.9450   -1.7340 C   0  0  0  0  0  0
    0.1650   -2.8370   -3.7640 O   0  0  0  0  0  0
   -1.4150   -4.2310   -1.5960 C   0  0  0  0  0  0
   -2.1640   -3.6040   -2.0720 H   0  0  0  0  0  0
   -1.8100   -5.3340   -0.8390 C   0  0  0  0  0  0
   -2.8660   -5.5610   -0.7190 H   0  0  0  0  0  0
   -0.8490   -6.1530   -0.2430 C   0  0  0  0  0  0
   -1.1600   -7.0150    0.3420 H   0  0  0  0  0  0
    0.5100   -5.8790   -0.4100 C   0  0  0  0  0  0
    1.2540   -6.5320    0.0410 H   0  0  0  0  0  0
    0.9120   -4.7780   -1.1650 C   0  0  0  0  0  0
    1.9700   -4.5820   -1.3130 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  1 54  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 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  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
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 34 57  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 57 58  1  0  0  0
 57 59  2  0  0  0
 58 60  2  0  0  0
 58 68  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 62 63  1  0  0  0
 62 64  2  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 66 67  1  0  0  0
 66 68  2  0  0  0
 68 69  1  0  0  0
M  END
> <s_m_entry_id>
517

> <s_m_entry_name>
CamMedNP_druglike.518

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   426.595

> <r_qp_dipole>
     7.986

> <r_qp_SASA>
   699.671

> <r_qp_FOSA>
   384.267

> <r_qp_FISA>
   128.698

> <r_qp_PISA>
   186.706

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1376.172

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0463440

> <r_qp_ACxDN^.5/SA>
   0.0109150

> <r_qp_glob>
   0.8551710

> <r_qp_QPpolrz>
    44.925

> <r_qp_QPlogPC16>
    13.607

> <r_qp_QPlogPoct>
    21.311

> <r_qp_QPlogPw>
     9.811

> <r_qp_QPlogPo/w>
     4.856

> <r_qp_QPlogS>
    -5.471

> <r_qp_CIQPlogS>
    -6.031

> <r_qp_QPlogHERG>
    -4.766

> <r_qp_QPPCaco>
   596.284

> <r_qp_QPlogBB>
    -1.152

> <r_qp_QPPMDCK>
   282.906

> <r_qp_QPlogKp>
    -2.370

> <r_qp_IP(eV)>
     9.751

> <r_qp_EA(eV)>
     0.296

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.890

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.218

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.006155

$$$$
AN_UY_024
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.4640    0.0260    0.4740 C   0  0  0  0  0  0
    2.8000    0.7420    0.4830 C   0  0  0  0  0  0
    2.9300    1.7190   -0.6550 C   0  0  0  0  0  0
    2.7660    1.2700   -1.6360 H   0  0  0  0  0  0
    3.2240    3.0340   -0.6020 C   0  0  0  0  0  0
    3.2970    3.8480   -1.8690 C   0  0  0  0  0  0
    3.0800    3.2520   -2.7620 H   0  0  0  0  0  0
    4.2990    4.2720   -1.9890 H   0  0  0  0  0  0
    2.5730    4.6680   -1.8340 H   0  0  0  0  0  0
    3.5140    3.8180    0.6470 C   0  0  0  0  0  0
    3.5100    3.2130    1.5560 H   0  0  0  0  0  0
    2.7670    4.6090    0.7750 H   0  0  0  0  0  0
    4.5020    4.2860    0.5760 H   0  0  0  0  0  0
    3.6280    0.0260    0.4130 H   0  0  0  0  0  0
    2.9290    1.2110    1.4630 H   0  0  0  0  0  0
    0.2970    0.6430    0.9580 C   0  0  0  0  0  0
    0.2790    1.9300    1.4220 O   0  0  0  0  0  0
    1.0530    2.4010    1.0710 H   0  0  0  0  0  0
   -0.9260   -0.0290    0.9890 C   0  0  0  0  0  0
   -1.8080    0.4750    1.3750 H   0  0  0  0  0  0
   -1.0210   -1.3330    0.5120 C   0  0  0  0  0  0
   -1.9810   -1.8440    0.5270 H   0  0  0  0  0  0
    0.1150   -1.9690    0.0110 C   0  0  0  0  0  0
    1.3540   -1.2890   -0.0200 C   0  0  0  0  0  0
    0.0580   -3.3490   -0.5730 C   0  0  1  0  0  0
    1.3910   -4.0180   -0.2620 C   0  0  2  0  0  0
    1.5990   -4.0000    0.8190 H   0  0  0  0  0  0
   -0.1050   -3.2240   -1.6570 H   0  0  0  0  0  0
    2.4420   -3.2250   -0.9990 C   0  0  0  0  0  0
    2.2610   -3.1890   -2.0800 H   0  0  0  0  0  0
    3.4300   -3.6760   -0.8560 H   0  0  0  0  0  0
    2.5090   -1.8730   -0.5040 O   0  0  0  0  0  0
   -0.9640   -4.2560   -0.1080 O   0  0  0  0  0  0
   -0.4000   -5.4820   -0.4410 C   0  0  0  0  0  0
    0.9880   -5.3960   -0.6150 C   0  0  0  0  0  0
   -1.0980   -6.6700   -0.5880 C   0  0  0  0  0  0
   -2.5920   -6.7310   -0.4170 C   0  0  0  0  0  0
   -3.3230   -6.5850   -1.7250 C   0  0  0  0  0  0
   -3.2040   -7.4430   -2.3860 H   0  0  0  0  0  0
   -4.0890   -5.5590   -2.1460 C   0  0  0  0  0  0
   -4.7510   -5.6050   -3.4980 C   0  0  0  0  0  0
   -4.5360   -6.5340   -4.0370 H   0  0  0  0  0  0
   -4.4040   -4.7730   -4.1190 H   0  0  0  0  0  0
   -5.8380   -5.5290   -3.3900 H   0  0  0  0  0  0
   -4.3560   -4.2990   -1.3710 C   0  0  0  0  0  0
   -3.8470   -4.2590   -0.4060 H   0  0  0  0  0  0
   -5.4290   -4.1960   -1.1810 H   0  0  0  0  0  0
   -4.0230   -3.4280   -1.9460 H   0  0  0  0  0  0
   -2.9100   -5.9920    0.3240 H   0  0  0  0  0  0
   -2.8710   -7.6940    0.0310 H   0  0  0  0  0  0
   -0.3340   -7.7890   -0.9530 C   0  0  0  0  0  0
    1.0610   -7.7120   -1.1370 C   0  0  0  0  0  0
    1.6350   -8.5930   -1.4100 H   0  0  0  0  0  0
    1.7360   -6.5020   -0.9570 C   0  0  0  0  0  0
    2.8140   -6.4470   -1.0700 H   0  0  0  0  0  0
   -0.9730   -8.9880   -1.1340 O   0  0  0  0  0  0
   -0.3180   -9.6610   -1.3810 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 16  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3  5  2  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  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  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  2  0  0  0
 23 25  1  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 33  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 35  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 35 54  1  0  0  0
 36 37  1  0  0  0
 36 51  2  0  0  0
 37 38  1  0  0  0
 37 49  1  0  0  0
 37 50  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 51 52  1  0  0  0
 51 56  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
 56 57  1  0  0  0
M  END
> <s_m_entry_id>
518

> <s_m_entry_name>
CamMedNP_druglike.519

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   392.494

> <r_qp_dipole>
     4.213

> <r_qp_SASA>
   699.538

> <r_qp_FOSA>
   447.058

> <r_qp_FISA>
    72.326

> <r_qp_PISA>
   180.153

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1287.940

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0137800

> <r_qp_ACxDN^.5/SA>
   0.0060650

> <r_qp_glob>
   0.8183720

> <r_qp_QPpolrz>
    43.257

> <r_qp_QPlogPC16>
    12.421

> <r_qp_QPlogPoct>
    18.606

> <r_qp_QPlogPw>
     7.681

> <r_qp_QPlogPo/w>
     5.616

> <r_qp_QPlogS>
    -6.729

> <r_qp_CIQPlogS>
    -6.694

> <r_qp_QPlogHERG>
    -5.330

> <r_qp_QPPCaco>
  2041.890

> <r_qp_QPlogBB>
    -0.518

> <r_qp_QPPMDCK>
  1070.183

> <r_qp_QPlogKp>
    -1.642

> <r_qp_IP(eV)>
     8.924

> <r_qp_EA(eV)>
    -0.141

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.193

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.700

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.001672

$$$$
AN_UY_165
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    2.1470    0.2380   -0.4230 C   0  0  0  0  0  0
    1.7030    1.4700   -0.9230 C   0  0  0  0  0  0
    2.4440    2.6060   -0.7540 O   0  0  0  0  0  0
    1.9940    3.3650   -1.1580 H   0  0  0  0  0  0
    0.4880    1.5650   -1.6110 C   0  0  0  0  0  0
    0.1510    2.5220   -2.0040 H   0  0  0  0  0  0
   -0.3110    0.4330   -1.8010 C   0  0  0  0  0  0
   -1.5970    0.5270   -2.5670 C   0  0  0  0  0  0
   -2.3200   -0.2140   -2.2100 H   0  0  0  0  0  0
   -1.4110    0.3550   -3.6320 H   0  0  0  0  0  0
   -2.0560    1.5130   -2.4420 H   0  0  0  0  0  0
    0.1360   -0.7990   -1.3170 C   0  0  0  0  0  0
   -0.4700   -1.6900   -1.4760 H   0  0  0  0  0  0
    1.3540   -0.8940   -0.6270 C   0  0  0  0  0  0
    1.7730   -2.2150   -0.1300 C   0  0  0  0  0  0
    1.0790   -3.2050   -0.3310 O   0  0  0  0  0  0
    3.0340   -2.3400    0.6100 C   0  0  0  0  0  0
    3.8340   -1.2270    0.8190 C   0  0  0  0  0  0
    3.4210    0.0950    0.3060 C   0  0  0  0  0  0
    4.1890    1.0290    0.5280 O   0  0  0  0  0  0
    3.4290   -3.5890    1.0980 C   0  0  0  0  0  0
    2.8100   -4.4700    0.9340 H   0  0  0  0  0  0
    4.6300   -3.7190    1.7990 C   0  0  0  0  0  0
    4.9260   -4.7010    2.1640 H   0  0  0  0  0  0
    5.4520   -2.6040    2.0250 C   0  0  0  0  0  0
    5.0450   -1.3620    1.5200 C   0  0  0  0  0  0
    5.8640   -0.2760    1.7220 O   0  0  0  0  0  0
    5.4170    0.5050    1.3050 H   0  0  0  0  0  0
    6.7610   -2.7810    2.7600 C   0  0  0  0  0  0
    6.6340   -3.5280    3.5500 H   0  0  0  0  0  0
    7.0160   -1.8610    3.3010 H   0  0  0  0  0  0
    7.8910   -3.1160    1.8220 C   0  0  0  0  0  0
    8.1790   -2.2650    1.2080 H   0  0  0  0  0  0
    8.5530   -4.2830    1.6850 C   0  0  0  0  0  0
    9.6970   -4.4930    0.6990 C   0  0  0  0  0  0
   10.1090   -3.3050   -0.1820 C   0  0  0  0  0  0
   11.2170   -3.6840   -1.1280 C   0  0  0  0  0  0
   10.8850   -4.2500   -1.9980 H   0  0  0  0  0  0
   12.5260   -3.3830   -1.0240 C   0  0  0  0  0  0
   13.1530   -2.6320    0.1180 C   0  0  0  0  0  0
   12.4660   -2.4500    0.9470 H   0  0  0  0  0  0
   13.5280   -1.6640   -0.2290 H   0  0  0  0  0  0
   13.9950   -3.2020    0.5250 H   0  0  0  0  0  0
   13.4980   -3.8120   -2.0920 C   0  0  0  0  0  0
   13.9990   -2.9380   -2.5210 H   0  0  0  0  0  0
   13.0080   -4.3480   -2.9110 H   0  0  0  0  0  0
   14.2590   -4.4760   -1.6680 H   0  0  0  0  0  0
   10.3930   -2.4490    0.4380 H   0  0  0  0  0  0
    9.2560   -2.9740   -0.7880 H   0  0  0  0  0  0
    9.4230   -5.3310    0.0440 H   0  0  0  0  0  0
   10.5760   -4.8190    1.2740 H   0  0  0  0  0  0
    8.2370   -5.5280    2.4770 C   0  0  0  0  0  0
    7.3650   -5.4300    3.1260 H   0  0  0  0  0  0
    9.0910   -5.7970    3.1080 H   0  0  0  0  0  0
    8.0340   -6.3630    1.7990 H   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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 19 20  2  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  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 52  1  0  0  0
 35 36  1  0  0  0
 35 50  1  0  0  0
 35 51  1  0  0  0
 36 37  1  0  0  0
 36 48  1  0  0  0
 36 49  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
M  END
> <s_m_entry_id>
519

> <s_m_entry_name>
CamMedNP_druglike.520

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   390.478

> <r_qp_dipole>
     4.191

> <r_qp_SASA>
   733.325

> <r_qp_FOSA>
   418.107

> <r_qp_FISA>
   147.330

> <r_qp_PISA>
   167.887

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1306.257

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0134470

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7880510

> <r_qp_QPpolrz>
    43.231

> <r_qp_QPlogPC16>
    12.659

> <r_qp_QPlogPoct>
    16.145

> <r_qp_QPlogPw>
     5.531

> <r_qp_QPlogPo/w>
     5.290

> <r_qp_QPlogS>
    -7.142

> <r_qp_CIQPlogS>
    -6.581

> <r_qp_QPlogHERG>
    -5.762

> <r_qp_QPPCaco>
   396.981

> <r_qp_QPlogBB>
    -1.440

> <r_qp_QPPMDCK>
   182.250

> <r_qp_QPlogKp>
    -2.971

> <r_qp_IP(eV)>
     9.166

> <r_qp_EA(eV)>
     1.558

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     1.177

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    91.472

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.030

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
3e-05

$$$$
BNG_UY_XX11
                    3D
 Structure written by MMmdl.
 44 46  0  0  1  0            999 V2000
    1.3930   -0.2510    0.7810 C   0  0  0  0  0  0
    1.9390    0.0500    1.6690 H   0  0  0  0  0  0
    0.4080    0.6160    0.3010 C   0  0  0  0  0  0
    0.1990    1.5430    0.8310 H   0  0  0  0  0  0
   -0.3150    0.3060   -0.8530 C   0  0  0  0  0  0
   -1.2630    1.2250   -1.2150 O   0  0  0  0  0  0
   -0.0380   -0.8610   -1.5690 C   0  0  0  0  0  0
    0.9440   -1.7330   -1.0740 C   0  0  0  0  0  0
    1.1910   -2.8810   -1.7920 O   0  0  0  0  0  0
    1.9760   -3.3220   -1.3800 H   0  0  0  0  0  0
    1.6550   -1.4460    0.1090 C   0  0  0  0  0  0
    2.6740   -2.4240    0.5740 C   0  0  0  0  0  0
    3.2040   -2.3500    1.9540 C   0  0  0  0  0  0
    2.7130   -1.7140    2.6790 H   0  0  0  0  0  0
    4.2750   -3.0840    2.2810 C   0  0  0  0  0  0
    4.8810   -3.0920    3.6180 C   0  0  0  0  0  0
    4.7680   -3.7060    1.5370 H   0  0  0  0  0  0
    3.0150   -3.3050   -0.2140 O   0  0  0  0  0  0
    4.1100   -3.0950    4.7900 C   0  0  0  0  0  0
    3.0230   -3.0820    4.7400 H   0  0  0  0  0  0
    4.7210   -3.1340    6.0470 C   0  0  0  0  0  0
    4.1010   -3.1350    6.9380 H   0  0  0  0  0  0
    6.1090   -3.1800    6.1320 C   0  0  0  0  0  0
    6.8910   -3.1930    4.9840 C   0  0  0  0  0  0
    7.9740   -3.2340    5.0630 H   0  0  0  0  0  0
    6.2780   -3.1550    3.7280 C   0  0  0  0  0  0
    6.9030   -3.1690    2.8380 H   0  0  0  0  0  0
    6.7470   -3.2210    7.3380 O   0  0  0  0  0  0
    6.0780   -3.2150    8.0410 H   0  0  0  0  0  0
   -2.1890    0.8390   -2.2470 C   0  0  0  0  0  0
   -2.7380    2.1510   -2.8280 C   0  0  0  0  0  0
   -3.2140    2.7560   -2.0480 H   0  0  0  0  0  0
   -3.4720    1.9660   -3.6200 H   0  0  0  0  0  0
   -1.9290    2.7640   -3.2410 H   0  0  0  0  0  0
   -3.3530    0.0630   -1.6110 C   0  0  0  0  0  0
   -3.0120   -0.8420   -1.0970 H   0  0  0  0  0  0
   -4.0960   -0.2270   -2.3610 H   0  0  0  0  0  0
   -3.8510    0.6710   -0.8480 H   0  0  0  0  0  0
   -1.4900    0.0560   -3.3660 C   0  0  0  0  0  0
   -0.7270    0.6960   -3.8300 H   0  0  0  0  0  0
   -2.1960   -0.2260   -4.1570 H   0  0  0  0  0  0
   -0.7970   -1.1860   -2.8230 C   0  0  0  0  0  0
   -0.1210   -1.5720   -3.5950 H   0  0  0  0  0  0
   -1.5330   -1.9680   -2.6040 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  5  1  0  0  0
  5  6  1  0  0  0
  5  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 42  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
 12 18  2  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
 16 19  2  0  0  0
 16 26  1  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
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 28 29  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
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
M  END
> <s_m_entry_id>
520

> <s_m_entry_name>
CamMedNP_druglike.521

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   324.376

> <r_qp_dipole>
     3.870

> <r_qp_SASA>
   618.795

> <r_qp_FOSA>
   233.204

> <r_qp_FISA>
   122.697

> <r_qp_PISA>
   262.893

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1073.760

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0139520

> <r_qp_ACxDN^.5/SA>
   0.0052520

> <r_qp_glob>
   0.8195140

> <r_qp_QPpolrz>
    35.476

> <r_qp_QPlogPC16>
    11.104

> <r_qp_QPlogPoct>
    14.888

> <r_qp_QPlogPw>
     7.173

> <r_qp_QPlogPo/w>
     4.109

> <r_qp_QPlogS>
    -5.388

> <r_qp_CIQPlogS>
    -5.259

> <r_qp_QPlogHERG>
    -5.706

> <r_qp_QPPCaco>
   679.767

> <r_qp_QPlogBB>
    -1.016

> <r_qp_QPPMDCK>
   325.950

> <r_qp_QPlogKp>
    -2.279

> <r_qp_IP(eV)>
     9.000

> <r_qp_EA(eV)>
     0.879

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.654

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.247

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.006984

$$$$
JDW_UD_077
                    3D
 Structure written by MMmdl.
 81 84  0  0  1  0            999 V2000
    1.7970    1.2950    1.0490 C   0  0  2  0  0  0
    1.6500    0.9610    2.5610 C   0  0  0  0  0  0
    0.6160    0.7200    2.8290 H   0  0  0  0  0  0
    2.2180    0.0930    2.8840 H   0  0  0  0  0  0
    1.9440    1.8150    3.1820 H   0  0  0  0  0  0
    0.5410    2.1900    0.7330 C   0  0  0  0  0  0
    0.8050    3.2200    0.4910 H   0  0  0  0  0  0
   -0.0800    2.3150    1.6300 H   0  0  0  0  0  0
   -0.3680    1.6290   -0.3640 C   0  0  0  0  0  0
    0.1470    1.6800   -1.3310 H   0  0  0  0  0  0
   -1.2520    2.2710   -0.4570 H   0  0  0  0  0  0
   -0.7880    0.1820   -0.0690 C   0  0  2  0  0  0
   -1.3260   -0.1900   -0.9500 H   0  0  0  0  0  0
   -1.7270    0.1320    1.0500 N   0  0  0  0  0  0
   -1.3400   -0.0790    1.9650 H   0  0  0  0  0  0
    0.4290   -0.7470    0.1820 C   0  0  2  0  0  0
    0.4600   -1.4920   -0.6240 H   0  0  0  0  0  0
    0.2660   -1.4860    1.3970 O   0  0  0  0  0  0
   -0.5070   -2.0620    1.2630 H   0  0  0  0  0  0
    1.7770    0.0060    0.1650 C   0  0  2  0  0  0
    1.9070    0.3240   -0.8790 H   0  0  0  0  0  0
    2.9650   -0.9240    0.4550 C   0  0  0  0  0  0
    2.9030   -1.8040   -0.2000 H   0  0  0  0  0  0
    2.9380   -1.3190    1.4740 H   0  0  0  0  0  0
    4.3020   -0.2300    0.1860 C   0  0  0  0  0  0
    4.3810   -0.1270   -0.8930 H   0  0  0  0  0  0
    5.1140   -0.9120    0.4690 H   0  0  0  0  0  0
    4.4830    1.1330    0.8940 C   0  0  1  0  0  0
    4.8100    0.8320    2.3880 C   0  0  0  0  0  0
    4.7560    1.7390    3.0000 H   0  0  0  0  0  0
    5.8170    0.4180    2.5050 H   0  0  0  0  0  0
    4.1620    0.0810    2.8340 H   0  0  0  0  0  0
    5.7160    1.9380    0.3640 C   0  0  2  0  0  0
    5.7920    2.7690    1.0960 H   0  0  0  0  0  0
    5.6270    2.6240   -1.0260 C   0  0  2  0  0  0
    3.1820    2.0580    0.7790 C   0  0  1  0  0  0
    5.6330    2.2100   -3.1870 H   0  0  0  0  0  0
    4.4570    1.2700   -2.3360 H   0  0  0  0  0  0
    4.4550    3.5960   -0.9340 C   0  0  0  0  0  0
    4.3110    4.1190   -1.8880 H   0  0  0  0  0  0
    4.6550    4.3750   -0.1870 H   0  0  0  0  0  0
    3.1520    2.8720   -0.5620 C   0  0  0  0  0  0
    3.2730    2.8280    1.5600 H   0  0  0  0  0  0
    5.4620    1.6840   -2.2440 C   0  0  0  0  0  0
    2.8340    2.2300   -1.3870 H   0  0  0  0  0  0
    2.4040    3.6660   -0.5030 H   0  0  0  0  0  0
    6.1640    0.8440   -2.2230 H   0  0  0  0  0  0
    7.0540    3.2050   -1.0840 C   0  0  0  0  0  0
    7.3760    4.5110   -1.8020 C   0  0  2  0  0  0
    7.1340    4.4210   -3.3180 C   0  0  0  0  0  0
    7.4630    5.3350   -3.8280 H   0  0  0  0  0  0
    6.0670    4.3240   -3.5410 H   0  0  0  0  0  0
    7.6570    3.5710   -3.7690 H   0  0  0  0  0  0
    8.6770    5.1670   -1.5550 N   0  0  0  0  0  0
    9.8570    4.5320   -2.1220 C   0  0  0  0  0  0
   10.7340    5.1770   -1.9890 H   0  0  0  0  0  0
    9.7620    4.3890   -3.2030 H   0  0  0  0  0  0
   10.0930    3.5660   -1.6720 H   0  0  0  0  0  0
    8.8760    5.5870   -0.1730 C   0  0  0  0  0  0
    8.0040    6.1360    0.2020 H   0  0  0  0  0  0
    9.7240    6.2780   -0.1060 H   0  0  0  0  0  0
    9.0740    4.7530    0.5060 H   0  0  0  0  0  0
    6.6320    5.2360   -1.4440 H   0  0  0  0  0  0
    7.8640    2.3990   -0.3660 C   0  0  0  0  0  0
    8.9240    2.5310   -0.2180 H   0  0  0  0  0  0
    7.1150    1.3150    0.3590 C   0  0  0  0  0  0
    7.5150    1.1970    1.3700 H   0  0  0  0  0  0
    7.1780    0.3610   -0.1710 H   0  0  0  0  0  0
   -3.0730    0.3770    0.9150 C   0  0  0  0  0  0
   -3.6340    0.6860   -0.1270 O   0  0  0  0  0  0
   -3.8650   -0.7040    3.0320 C   0  0  0  0  0  0
   -4.6440   -0.6010    4.3170 C   0  0  0  0  0  0
   -5.0890    0.3900    4.4560 H   0  0  0  0  0  0
   -3.9870   -0.7920    5.1730 H   0  0  0  0  0  0
   -5.4560   -1.3350    4.3310 H   0  0  0  0  0  0
   -3.8140    0.3390    2.1870 C   0  0  0  0  0  0
   -4.3700    1.2480    2.3880 H   0  0  0  0  0  0
   -3.2230   -2.0440    2.8010 C   0  0  0  0  0  0
   -2.8750   -2.1800    1.7740 H   0  0  0  0  0  0
   -2.3720   -2.1770    3.4760 H   0  0  0  0  0  0
   -3.9440   -2.8460    2.9930 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 36  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 14  1  0  0  0
 12 16  1  0  0  0
 14 15  1  0  0  0
 14 69  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 20  1  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  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 33  1  0  0  0
 28 36  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 66  1  0  0  0
 35 39  1  0  0  0
 35 44  1  0  0  0
 35 48  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 44  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 64  2  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 49 63  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 59  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 66 67  1  0  0  0
 66 68  1  0  0  0
 69 70  2  0  0  0
 69 76  1  0  0  0
 71 72  1  0  0  0
 71 76  2  0  0  0
 71 78  1  0  0  0
 72 73  1  0  0  0
 72 74  1  0  0  0
 72 75  1  0  0  0
 76 77  1  0  0  0
 78 79  1  0  0  0
 78 80  1  0  0  0
 78 81  1  0  0  0
M  END
> <s_m_entry_id>
521

> <s_m_entry_name>
CamMedNP_druglike.522

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   456.710

> <r_qp_dipole>
     4.511

> <r_qp_SASA>
   751.753

> <r_qp_FOSA>
   668.833

> <r_qp_FISA>
    57.626

> <r_qp_PISA>
    25.294

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1496.023

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0135990

> <r_qp_ACxDN^.5/SA>
   0.0116640

> <r_qp_glob>
   0.8414890

> <r_qp_QPpolrz>
    50.748

> <r_qp_QPlogPC16>
    13.016

> <r_qp_QPlogPoct>
    22.853

> <r_qp_QPlogPw>
    10.026

> <r_qp_QPlogPo/w>
     5.057

> <r_qp_QPlogS>
    -5.546

> <r_qp_CIQPlogS>
    -4.954

> <r_qp_QPlogHERG>
    -4.944

> <r_qp_QPPCaco>
   701.986

> <r_qp_QPlogBB>
     0.118

> <r_qp_QPPMDCK>
   373.361

> <r_qp_QPlogKp>
    -4.075

> <r_qp_IP(eV)>
     8.895

> <r_qp_EA(eV)>
    -0.275

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     1.226

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.542

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.039

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.000109

$$$$
JDW_UD_O83
                    3D
 Structure written by MMmdl.
 76 79  0  0  1  0            999 V2000
    1.9340    1.0530    1.1060 C   0  0  2  0  0  0
    0.6530    1.9250    0.8230 C   0  0  0  0  0  0
   -0.2960    1.3320   -0.2230 C   0  0  0  0  0  0
   -0.7050   -0.1070    0.1110 C   0  0  1  0  0  0
    0.5070   -0.9730    0.4490 C   0  0  0  0  0  0
    1.8330   -0.3000    0.4260 C   0  0  0  0  0  0
    1.9290    0.8380    2.6450 C   0  0  0  0  0  0
    0.9130    2.9490    0.5390 H   0  0  0  0  0  0
    0.0690    2.0620    1.7440 H   0  0  0  0  0  0
    0.1890    1.3460   -1.2060 H   0  0  0  0  0  0
   -1.1790    1.9750   -0.3100 H   0  0  0  0  0  0
   -1.1950   -0.5440   -0.7670 H   0  0  0  0  0  0
   -1.6330   -0.1870    1.2300 N   0  0  0  0  0  0
    0.4050   -2.1550    0.7670 O   0  0  0  0  0  0
    2.1970    1.7620    3.1710 H   0  0  0  0  0  0
    0.9360    0.5380    3.0040 H   0  0  0  0  0  0
    2.5910    0.0460    2.9880 H   0  0  0  0  0  0
    2.8220   -0.9160   -0.2410 C   0  0  0  0  0  0
    2.6390   -1.8770   -0.7210 H   0  0  0  0  0  0
    4.2150   -0.3660   -0.3960 C   0  0  0  0  0  0
    4.5390    0.8240    0.5510 C   0  0  1  0  0  0
    3.2800    1.7720    0.6300 C   0  0  1  0  0  0
    4.3440   -0.0960   -1.4470 H   0  0  0  0  0  0
    4.9190   -1.1870   -0.2110 H   0  0  0  0  0  0
    4.9080    0.2080    1.9310 C   0  0  0  0  0  0
    4.8500    0.9560    2.7290 H   0  0  0  0  0  0
    5.9300   -0.1880    1.9350 H   0  0  0  0  0  0
    4.2810   -0.6470    2.1930 H   0  0  0  0  0  0
    5.8040    1.6620    0.1300 C   0  0  2  0  0  0
    5.6170    2.8090   -0.9240 C   0  0  1  0  0  0
    4.2770    2.6680   -1.6460 C   0  0  0  0  0  0
    3.0720    2.5210   -0.7220 C   0  0  0  0  0  0
    3.5060    2.5460    1.3780 H   0  0  0  0  0  0
    5.6740    4.1660   -0.1820 C   0  0  0  0  0  0
    4.3050    1.8060   -2.3210 H   0  0  0  0  0  0
    4.0950    3.5240   -2.3060 H   0  0  0  0  0  0
    2.2900    2.0400   -1.3170 H   0  0  0  0  0  0
    2.7040    3.5300   -0.4970 H   0  0  0  0  0  0
    6.6570    4.3290    0.2730 H   0  0  0  0  0  0
    4.9360    4.2180    0.6250 H   0  0  0  0  0  0
    5.4710    5.0090   -0.8480 H   0  0  0  0  0  0
    6.8180    2.6290   -1.9320 C   0  0  2  0  0  0
    6.4930    1.9420   -2.7290 H   0  0  0  0  0  0
    7.8570    1.8620   -1.0990 C   0  0  0  0  0  0
    8.3690    2.5260   -0.3930 H   0  0  0  0  0  0
    8.6120    1.3640   -1.7150 H   0  0  0  0  0  0
    7.0070    0.8430   -0.3630 C   0  0  0  0  0  0
    7.4220    3.8860   -2.6260 C   0  0  2  0  0  0
    7.5650    0.3820    0.4570 H   0  0  0  0  0  0
    6.7120    0.0520   -1.0590 H   0  0  0  0  0  0
    6.1550    2.1540    1.0510 H   0  0  0  0  0  0
    6.4210    4.5560   -3.5760 C   0  0  0  0  0  0
    8.6120    3.4620   -3.3880 N   0  0  0  0  0  0
    7.7300    4.6020   -1.8550 H   0  0  0  0  0  0
    6.8750    5.3890   -4.1220 H   0  0  0  0  0  0
    5.5710    4.9780   -3.0370 H   0  0  0  0  0  0
    6.0340    3.8450   -4.3140 H   0  0  0  0  0  0
    9.5360    4.5490   -3.6700 C   0  0  0  0  0  0
    8.3300    3.0090   -4.2560 H   0  0  0  0  0  0
   10.4220    4.1460   -4.1700 H   0  0  0  0  0  0
    9.8760    5.0310   -2.7480 H   0  0  0  0  0  0
    9.1010    5.3050   -4.3300 H   0  0  0  0  0  0
   -1.2930   -0.5270    2.1230 H   0  0  0  0  0  0
   -2.9590    0.1570    1.1130 C   0  0  0  0  0  0
   -3.4830    0.6210    0.1090 O   0  0  0  0  0  0
   -3.8210   -1.1140    3.0930 C   0  0  0  0  0  0
   -3.7250    0.0090    2.3620 C   0  0  0  0  0  0
   -3.2110   -2.4430    2.7360 C   0  0  0  0  0  0
   -2.8390   -2.4850    1.7090 H   0  0  0  0  0  0
   -2.3820   -2.6720    3.4140 H   0  0  0  0  0  0
   -3.9590   -3.2380    2.8280 H   0  0  0  0  0  0
   -4.6240   -1.1230    4.3670 C   0  0  0  0  0  0
   -4.2650    0.9060    2.6460 H   0  0  0  0  0  0
   -5.0460   -0.1400    4.6000 H   0  0  0  0  0  0
   -3.9910   -1.4200    5.2100 H   0  0  0  0  0  0
   -5.4550   -1.8320    4.2890 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 14  2  0  0  0
  6 18  2  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  7 17  1  0  0  0
 13 63  1  0  0  0
 13 64  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 29  1  0  0  0
 22 32  1  0  0  0
 22 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 47  1  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 34  1  0  0  0
 30 42  1  0  0  0
 31 32  1  0  0  0
 31 35  1  0  0  0
 31 36  1  0  0  0
 32 37  1  0  0  0
 32 38  1  0  0  0
 34 39  1  0  0  0
 34 40  1  0  0  0
 34 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 48  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 48 52  1  0  0  0
 48 53  1  0  0  0
 48 54  1  0  0  0
 52 55  1  0  0  0
 52 56  1  0  0  0
 52 57  1  0  0  0
 53 58  1  0  0  0
 53 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 58 62  1  0  0  0
 64 65  2  0  0  0
 64 67  1  0  0  0
 66 67  2  0  0  0
 66 68  1  0  0  0
 66 72  1  0  0  0
 67 73  1  0  0  0
 68 69  1  0  0  0
 68 70  1  0  0  0
 68 71  1  0  0  0
 72 74  1  0  0  0
 72 75  1  0  0  0
 72 76  1  0  0  0
M  END
> <s_m_entry_id>
522

> <s_m_entry_name>
CamMedNP_druglike.523

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   440.668

> <r_qp_dipole>
     4.739

> <r_qp_SASA>
   749.675

> <r_qp_FOSA>
   631.976

> <r_qp_FISA>
    79.714

> <r_qp_PISA>
    37.984

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1455.000

> <r_qp_donorHB>
     1.250

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0154350

> <r_qp_ACxDN^.5/SA>
   0.0078300

> <r_qp_glob>
   0.8283250

> <r_qp_QPpolrz>
    49.869

> <r_qp_QPlogPC16>
    12.774

> <r_qp_QPlogPoct>
    21.052

> <r_qp_QPlogPw>
     8.444

> <r_qp_QPlogPo/w>
     5.169

> <r_qp_QPlogS>
    -6.085

> <r_qp_CIQPlogS>
    -5.129

> <r_qp_QPlogHERG>
    -5.217

> <r_qp_QPPCaco>
   433.379

> <r_qp_QPlogBB>
    -0.054

> <r_qp_QPPMDCK>
   221.680

> <r_qp_QPlogKp>
    -4.533

> <r_qp_IP(eV)>
     9.232

> <r_qp_EA(eV)>
     0.034

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     1.376

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.448

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.780

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
1.1e-05

$$$$
BNG_UY_XX42_1
                    3D
 Structure written by MMmdl.
 44 45  0  0  1  0            999 V2000
    1.4070    0.6470    0.7070 C   0  0  0  0  0  0
    0.2120    1.3640    0.8010 C   0  0  0  0  0  0
    0.2240    2.4330    1.0030 H   0  0  0  0  0  0
   -1.0110    0.7170    0.6300 C   0  0  0  0  0  0
   -2.1130    1.5190    0.7490 O   0  0  0  0  0  0
   -2.9170    0.9800    0.7850 H   0  0  0  0  0  0
   -1.0800   -0.6560    0.3440 C   0  0  0  0  0  0
   -2.4050   -1.3400    0.0840 C   0  0  0  0  0  0
   -3.0580   -1.8290    1.3800 C   0  0  0  0  0  0
   -2.3880   -2.5260    1.8970 H   0  0  0  0  0  0
   -3.2190   -0.9850    2.0620 H   0  0  0  0  0  0
   -4.3940   -2.5190    1.1000 C   0  0  0  0  0  0
   -4.2390   -3.3710    0.4280 H   0  0  0  0  0  0
   -5.0730   -1.8240    0.5920 H   0  0  0  0  0  0
   -5.0480   -3.0080    2.3820 C   0  0  0  0  0  0
   -6.0020   -3.4970    2.1580 H   0  0  0  0  0  0
   -5.2460   -2.1750    3.0640 H   0  0  0  0  0  0
   -4.4090   -3.7300    2.8990 H   0  0  0  0  0  0
   -2.2670   -2.1780   -0.6100 H   0  0  0  0  0  0
   -3.0770   -0.6570   -0.4500 H   0  0  0  0  0  0
    0.1360   -1.3740    0.2950 C   0  0  0  0  0  0
    0.1240   -2.7160    0.0190 O   0  0  0  0  0  0
   -0.6550   -3.1250    0.4270 H   0  0  0  0  0  0
    1.3740   -0.7360    0.4820 C   0  0  0  0  0  0
    2.6460   -1.4880    0.5110 C   0  0  0  0  0  0
    2.7060   -2.6860    0.7620 O   0  0  0  0  0  0
    3.7840   -0.7660    0.2970 O   0  0  0  0  0  0
    3.7210    0.6310   -0.0540 C   0  0  2  0  0  0
    3.4030    0.6920   -1.1030 H   0  0  0  0  0  0
    5.0880    1.2620    0.0480 C   0  0  0  0  0  0
    5.1410    2.2980   -0.2820 H   0  0  0  0  0  0
    6.2050    0.6620    0.4890 C   0  0  0  0  0  0
    6.1720   -0.3750    0.8170 H   0  0  0  0  0  0
    7.4840    1.3330    0.5540 C   0  0  0  0  0  0
    7.5220    2.3690    0.2260 H   0  0  0  0  0  0
    8.5990    0.7330    0.9950 C   0  0  0  0  0  0
    9.9300    1.4070    1.0720 C   0  0  0  0  0  0
    9.8910    2.4450    0.7260 H   0  0  0  0  0  0
   10.6560    0.8690    0.4530 H   0  0  0  0  0  0
   10.2900    1.4040    2.1050 H   0  0  0  0  0  0
    8.5680   -0.3030    1.3240 H   0  0  0  0  0  0
    2.7310    1.3370    0.8670 C   0  0  0  0  0  0
    2.6520    2.3980    0.6040 H   0  0  0  0  0  0
    3.0350    1.2600    1.9190 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 42  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 21  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  8 20  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  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
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 42  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
M  END
> <s_m_entry_id>
523

> <s_m_entry_name>
CamMedNP_druglike.524

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   302.369

> <r_qp_dipole>
     5.149

> <r_qp_SASA>
   626.089

> <r_qp_FOSA>
   402.694

> <r_qp_FISA>
   123.736

> <r_qp_PISA>
    99.660

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1072.491

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0247190

> <r_qp_ACxDN^.5/SA>
   0.0055900

> <r_qp_glob>
   0.8093290

> <r_qp_QPpolrz>
    33.224

> <r_qp_QPlogPC16>
     9.941

> <r_qp_QPlogPoct>
    14.050

> <r_qp_QPlogPw>
     6.113

> <r_qp_QPlogPo/w>
     3.796

> <r_qp_QPlogS>
    -5.267

> <r_qp_CIQPlogS>
    -4.419

> <r_qp_QPlogHERG>
    -5.093

> <r_qp_QPPCaco>
   664.530

> <r_qp_QPlogBB>
    -1.118

> <r_qp_QPPMDCK>
   318.060

> <r_qp_QPlogKp>
    -2.777

> <r_qp_IP(eV)>
     9.109

> <r_qp_EA(eV)>
     0.448

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.556

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.325

> <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>
22

> <r_qp_Jm>
0.002736

$$$$
BNG_UY_XX43_1
                    3D
 Structure written by MMmdl.
 46 47  0  0  1  0            999 V2000
    1.8110    0.4940    0.4620 C   0  0  0  0  0  0
    0.8070    1.2100    1.1160 C   0  0  0  0  0  0
    1.0330    2.1540    1.6080 H   0  0  0  0  0  0
   -0.4980    0.7230    1.1440 C   0  0  0  0  0  0
   -1.3940    1.5040    1.8210 O   0  0  0  0  0  0
   -2.2240    1.0220    1.9500 H   0  0  0  0  0  0
   -0.8450   -0.4800    0.5080 C   0  0  0  0  0  0
   -2.2770   -0.9680    0.4760 C   0  0  0  0  0  0
   -2.6210   -1.8110    1.7070 C   0  0  0  0  0  0
   -1.9460   -2.6740    1.7710 H   0  0  0  0  0  0
   -2.4640   -1.2240    2.6210 H   0  0  0  0  0  0
   -4.0690   -2.2980    1.6580 C   0  0  0  0  0  0
   -4.2290   -2.8970    0.7540 H   0  0  0  0  0  0
   -4.7490   -1.4400    1.6040 H   0  0  0  0  0  0
   -4.4170   -3.1360    2.8780 C   0  0  0  0  0  0
   -5.4570   -3.4740    2.8220 H   0  0  0  0  0  0
   -4.2980   -2.5550    3.7990 H   0  0  0  0  0  0
   -3.7750   -4.0200    2.9440 H   0  0  0  0  0  0
   -2.4580   -1.5440   -0.4400 H   0  0  0  0  0  0
   -2.9600   -0.1130    0.3940 H   0  0  0  0  0  0
    0.1900   -1.2120   -0.1140 C   0  0  0  0  0  0
   -0.0940   -2.3910   -0.7500 O   0  0  0  0  0  0
   -0.7790   -2.8670   -0.2560 H   0  0  0  0  0  0
    1.5130   -0.7390   -0.1350 C   0  0  0  0  0  0
    2.6170   -1.5330   -0.7150 C   0  0  0  0  0  0
    2.5660   -2.7490   -0.8490 O   0  0  0  0  0  0
    3.7450   -0.8440   -1.0580 O   0  0  0  0  0  0
    3.8070    0.5940   -0.9230 C   0  0  2  0  0  0
    3.2240    1.0180   -1.7530 H   0  0  0  0  0  0
    5.2660    1.0420   -1.1050 C   0  0  0  0  0  0
    5.3030    2.1370   -1.1550 H   0  0  0  0  0  0
    5.6410    0.6640   -2.0650 H   0  0  0  0  0  0
    6.1900    0.5330   -0.0320 C   0  0  0  0  0  0
    6.3260   -0.5470    0.0150 H   0  0  0  0  0  0
    6.8320    1.3220    0.8420 C   0  0  0  0  0  0
    6.6990    2.4010    0.7960 H   0  0  0  0  0  0
    7.7380    0.8060    1.9220 C   0  0  0  0  0  0
    7.7450   -0.2900    1.9390 H   0  0  0  0  0  0
    7.3510    1.1380    2.8920 H   0  0  0  0  0  0
    9.1600    1.3140    1.7440 C   0  0  0  0  0  0
    9.5830    0.9790    0.7900 H   0  0  0  0  0  0
    9.8000    0.9360    2.5480 H   0  0  0  0  0  0
    9.1970    2.4080    1.7680 H   0  0  0  0  0  0
    3.2180    1.0130    0.4190 C   0  0  0  0  0  0
    3.2400    2.1040    0.5170 H   0  0  0  0  0  0
    3.7590    0.5710    1.2640 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 44  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 21  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  8 20  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  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
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 44  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 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
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
M  END
> <s_m_entry_id>
524

> <s_m_entry_name>
CamMedNP_druglike.525

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   304.385

> <r_qp_dipole>
     5.731

> <r_qp_SASA>
   622.464

> <r_qp_FOSA>
   439.211

> <r_qp_FISA>
   122.987

> <r_qp_PISA>
    60.266

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1082.465

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0303440

> <r_qp_ACxDN^.5/SA>
   0.0056230

> <r_qp_glob>
   0.8190810

> <r_qp_QPpolrz>
    32.605

> <r_qp_QPlogPC16>
     9.762

> <r_qp_QPlogPoct>
    13.849

> <r_qp_QPlogPw>
     5.611

> <r_qp_QPlogPo/w>
     3.822

> <r_qp_QPlogS>
    -5.038

> <r_qp_CIQPlogS>
    -4.460

> <r_qp_QPlogHERG>
    -4.747

> <r_qp_QPPCaco>
   675.476

> <r_qp_QPlogBB>
    -1.141

> <r_qp_QPPMDCK>
   323.727

> <r_qp_QPlogKp>
    -2.806

> <r_qp_IP(eV)>
     9.423

> <r_qp_EA(eV)>
     0.437

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.544

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.184

> <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>
22

> <r_qp_Jm>
0.004358

$$$$
SNG_UY_033_1
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.6090    0.5120    0.0810 C   0  0  2  0  0  0
    2.3000    0.4440    1.4710 C   0  0  0  0  0  0
    3.2700   -0.0650    1.4360 H   0  0  0  0  0  0
    1.6840   -0.0900    2.2020 H   0  0  0  0  0  0
    2.4830    1.4510    1.8680 H   0  0  0  0  0  0
    0.2780    1.2800    0.2890 C   0  0  0  0  0  0
    0.4230    2.3540    0.4300 H   0  0  0  0  0  0
   -0.2010    0.9550    1.2230 H   0  0  0  0  0  0
   -0.6750    1.0260   -0.8560 C   0  0  0  0  0  0
   -0.2200    1.1750   -1.8400 H   0  0  0  0  0  0
   -1.5410    1.6920   -0.7720 H   0  0  0  0  0  0
   -1.1490   -0.3950   -0.7240 C   0  0  0  0  0  0
   -2.3440   -0.6500   -0.8920 O   0  0  0  0  0  0
   -0.1110   -1.4930   -0.3680 C   0  0  0  0  0  0
   -0.4190   -2.6380   -1.3720 C   0  0  0  0  0  0
   -1.4950   -2.8310   -1.4580 H   0  0  0  0  0  0
    0.0140   -3.5940   -1.0680 H   0  0  0  0  0  0
   -0.0640   -2.3890   -2.3800 H   0  0  0  0  0  0
   -0.4170   -2.0060    1.0490 C   0  0  0  0  0  0
   -0.3740   -1.2100    1.7980 H   0  0  0  0  0  0
    0.2900   -2.7870    1.3500 H   0  0  0  0  0  0
   -1.4260   -2.4310    1.1060 H   0  0  0  0  0  0
    1.3460   -0.9420   -0.4360 C   0  0  0  0  0  0
    2.3960   -1.6420   -0.9300 C   0  0  0  0  0  0
    2.3750   -2.9900   -1.2020 O   0  0  0  0  0  0
    1.9190   -3.4310   -0.4660 H   0  0  0  0  0  0
    3.6840   -0.9570   -1.2320 C   0  0  0  0  0  0
    4.7390   -1.5670   -1.3620 O   0  0  0  0  0  0
    3.6240    0.4950   -1.4480 C   0  0  0  0  0  0
    2.5870    1.2330   -0.8630 C   0  0  0  0  0  0
    4.6020    1.0970   -2.2530 C   0  0  0  0  0  0
    5.3920    0.4830   -2.6850 H   0  0  0  0  0  0
    4.5620    2.4710   -2.5170 C   0  0  0  0  0  0
    5.6110    3.0890   -3.3930 C   0  0  0  0  0  0
    6.3480    2.3500   -3.7240 H   0  0  0  0  0  0
    6.1500    3.8700   -2.8460 H   0  0  0  0  0  0
    5.1500    3.5220   -4.2870 H   0  0  0  0  0  0
    3.5270    3.2130   -1.9430 C   0  0  0  0  0  0
    3.3870    4.5600   -2.1320 O   0  0  0  0  0  0
    4.0670    4.8770   -2.7460 H   0  0  0  0  0  0
    2.5650    2.6120   -1.1220 C   0  0  0  0  0  0
    1.8150    3.2680   -0.6940 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  1 30  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 23  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 41  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 41  2  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
525

> <s_m_entry_name>
CamMedNP_druglike.526

> <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>
   300.354

> <r_qp_dipole>
     4.012

> <r_qp_SASA>
   517.476

> <r_qp_FOSA>
   309.873

> <r_qp_FISA>
   153.859

> <r_qp_PISA>
    53.743

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   946.979

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0169970

> <r_qp_ACxDN^.5/SA>
   0.0150310

> <r_qp_glob>
   0.9012290

> <r_qp_QPpolrz>
    30.973

> <r_qp_QPlogPC16>
     9.143

> <r_qp_QPlogPoct>
    16.200

> <r_qp_QPlogPw>
    10.282

> <r_qp_QPlogPo/w>
     1.860

> <r_qp_QPlogS>
    -3.517

> <r_qp_CIQPlogS>
    -3.704

> <r_qp_QPlogHERG>
    -3.387

> <r_qp_QPPCaco>
   344.234

> <r_qp_QPlogBB>
    -0.820

> <r_qp_QPPMDCK>
   156.223

> <r_qp_QPlogKp>
    -3.974

> <r_qp_IP(eV)>
     9.466

> <r_qp_EA(eV)>
     0.751

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.093

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.240

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.534

> <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>
4

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.009696

$$$$
BNG_UY_XX41_1
                    3D
 Structure written by MMmdl.
 42 43  0  0  1  0            999 V2000
    1.2880    0.7890    0.4660 C   0  0  0  0  0  0
    0.1320    1.5690    0.3820 C   0  0  0  0  0  0
    0.1930    2.6540    0.4340 H   0  0  0  0  0  0
   -1.1160    0.9650    0.2280 C   0  0  0  0  0  0
   -2.1770    1.8260    0.1730 O   0  0  0  0  0  0
   -3.0030    1.3490    0.3460 H   0  0  0  0  0  0
   -1.2440   -0.4290    0.1280 C   0  0  0  0  0  0
   -2.5800   -1.0900   -0.1380 C   0  0  0  0  0  0
   -3.2540   -1.5460    1.1260 C   0  0  0  0  0  0
   -3.3940   -0.8020    1.9080 H   0  0  0  0  0  0
   -3.6870   -2.8000    1.3330 C   0  0  0  0  0  0
   -3.5690   -3.5530    0.5560 H   0  0  0  0  0  0
   -4.3560   -3.2540    2.5900 C   0  0  0  0  0  0
   -5.3590   -3.6270    2.3640 H   0  0  0  0  0  0
   -4.4480   -2.4490    3.3250 H   0  0  0  0  0  0
   -3.7810   -4.0670    3.0440 H   0  0  0  0  0  0
   -2.4390   -1.9240   -0.8360 H   0  0  0  0  0  0
   -3.2480   -0.4030   -0.6700 H   0  0  0  0  0  0
   -0.0710   -1.2050    0.2650 C   0  0  0  0  0  0
   -0.1560   -2.5700    0.1890 O   0  0  0  0  0  0
   -0.9420   -2.8580    0.6840 H   0  0  0  0  0  0
    1.1880   -0.6090    0.4390 C   0  0  0  0  0  0
    2.4100   -1.4110    0.6590 C   0  0  0  0  0  0
    2.3840   -2.5620    1.0760 O   0  0  0  0  0  0
    3.5990   -0.7830    0.4270 O   0  0  0  0  0  0
    3.6400    0.5490   -0.1240 C   0  0  2  0  0  0
    3.3920    0.4700   -1.1910 H   0  0  0  0  0  0
    5.0330    1.1210   -0.0190 C   0  0  0  0  0  0
    5.1670    2.0930   -0.4910 H   0  0  0  0  0  0
    6.0840    0.5370    0.5800 C   0  0  0  0  0  0
    5.9690   -0.4370    1.0500 H   0  0  0  0  0  0
    7.3930    1.1470    0.6370 C   0  0  0  0  0  0
    7.5120    2.1200    0.1680 H   0  0  0  0  0  0
    8.4420    0.5650    1.2370 C   0  0  0  0  0  0
    9.8030    1.1760    1.3080 C   0  0  0  0  0  0
    9.8460    2.1520    0.8160 H   0  0  0  0  0  0
   10.5320    0.5180    0.8260 H   0  0  0  0  0  0
   10.0970    1.3080    2.3540 H   0  0  0  0  0  0
    8.3300   -0.4090    1.7080 H   0  0  0  0  0  0
    2.6370    1.4300    0.6140 C   0  0  0  0  0  0
    2.6360    2.4430    0.1940 H   0  0  0  0  0  0
    2.8730    1.4970    1.6830 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 40  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 19  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 18  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  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 40  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 39  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
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
526

> <s_m_entry_name>
CamMedNP_druglike.527

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   300.354

> <r_qp_dipole>
     4.942

> <r_qp_SASA>
   619.720

> <r_qp_FOSA>
   381.738

> <r_qp_FISA>
   121.685

> <r_qp_PISA>
   116.297

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1057.986

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0230860

> <r_qp_ACxDN^.5/SA>
   0.0056480

> <r_qp_glob>
   0.8102570

> <r_qp_QPpolrz>
    33.445

> <r_qp_QPlogPC16>
     9.901

> <r_qp_QPlogPoct>
    14.155

> <r_qp_QPlogPw>
     6.418

> <r_qp_QPlogPo/w>
     3.738

> <r_qp_QPlogS>
    -5.314

> <r_qp_CIQPlogS>
    -4.378

> <r_qp_QPlogHERG>
    -5.157

> <r_qp_QPPCaco>
   694.967

> <r_qp_QPlogBB>
    -1.034

> <r_qp_QPPMDCK>
   333.835

> <r_qp_QPlogKp>
    -2.776

> <r_qp_IP(eV)>
     9.102

> <r_qp_EA(eV)>
     0.449

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.558

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.396

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.002437

$$$$
AN_UY_093
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
    1.4940    0.8720    1.9300 C   0  0  0  0  0  0
    0.4170    1.4150    2.6280 C   0  0  0  0  0  0
    0.5900    2.2490    3.3010 H   0  0  0  0  0  0
   -0.8590    0.8780    2.4520 C   0  0  0  0  0  0
   -1.0820   -0.2020    1.5860 C   0  0  0  0  0  0
    0.0090   -0.7340    0.8790 C   0  0  0  0  0  0
   -0.1450   -1.5580    0.1840 H   0  0  0  0  0  0
    1.2940   -0.2120    1.0580 C   0  0  0  0  0  0
   -1.9230    1.4100    3.1290 O   0  0  0  0  0  0
   -1.6090    2.1440    3.6820 H   0  0  0  0  0  0
   -3.5780   -0.4820   -0.9220 C   0  0  0  0  0  0
   -3.2120   -1.8180   -1.5040 C   0  0  0  0  0  0
   -2.5530   -2.4090   -0.8650 H   0  0  0  0  0  0
   -2.6920   -1.6820   -2.4590 H   0  0  0  0  0  0
   -4.1160   -2.4090   -1.6860 H   0  0  0  0  0  0
   -4.3860    0.3950   -1.8430 C   0  0  0  0  0  0
   -4.6390    1.3580   -1.3870 H   0  0  0  0  0  0
   -5.3250   -0.1020   -2.1100 H   0  0  0  0  0  0
   -3.8260    0.5990   -2.7610 H   0  0  0  0  0  0
   -3.2320   -0.0480    0.3070 C   0  0  0  0  0  0
   -3.5520    0.9500    0.6100 H   0  0  0  0  0  0
   -2.4630   -0.7780    1.3730 C   0  0  0  0  0  0
   -3.0330   -0.7320    2.3100 H   0  0  0  0  0  0
   -2.3800   -1.8500    1.1640 H   0  0  0  0  0  0
    2.4820   -0.7130    0.2940 C   0  0  1  0  0  0
    2.5650   -0.0780   -0.6050 H   0  0  0  0  0  0
    3.6940   -0.5700    1.2120 C   0  0  2  0  0  0
    3.5270   -1.0970    2.1650 H   0  0  0  0  0  0
    3.8640    0.9070    1.4720 C   0  0  0  0  0  0
    4.0040    1.4820    0.5480 H   0  0  0  0  0  0
    4.7460    1.0860    2.0960 H   0  0  0  0  0  0
    2.7230    1.4460    2.1750 O   0  0  0  0  0  0
    2.4850   -2.0800   -0.1700 O   0  0  0  0  0  0
    3.8450   -2.2970   -0.3220 C   0  0  0  0  0  0
    4.6240   -1.3920    0.4090 C   0  0  0  0  0  0
    4.4050   -3.2850   -1.1000 C   0  0  0  0  0  0
    3.7930   -3.9830   -1.6570 H   0  0  0  0  0  0
    5.7960   -3.3370   -1.1500 C   0  0  0  0  0  0
    6.5940   -2.4310   -0.4280 C   0  0  0  0  0  0
    7.6780   -2.4890   -0.4710 H   0  0  0  0  0  0
    6.0030   -1.4470    0.3720 C   0  0  0  0  0  0
    6.6150   -0.7670    0.9550 H   0  0  0  0  0  0
    6.3640   -4.3070   -1.9270 O   0  0  0  0  0  0
    7.3300   -4.2300   -1.8670 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 32  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 22  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 20  2  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  1  0  0  0
 16 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  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 33  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 35  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
527

> <s_m_entry_name>
CamMedNP_druglike.528

> <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>
   324.376

> <r_qp_dipole>
     4.020

> <r_qp_SASA>
   577.186

> <r_qp_FOSA>
   275.406

> <r_qp_FISA>
    94.297

> <r_qp_PISA>
   207.483

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1025.724

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0157530

> <r_qp_ACxDN^.5/SA>
   0.0073510

> <r_qp_glob>
   0.8521900

> <r_qp_QPpolrz>
    34.309

> <r_qp_QPlogPC16>
    10.339

> <r_qp_QPlogPoct>
    15.762

> <r_qp_QPlogPw>
     8.163

> <r_qp_QPlogPo/w>
     3.843

> <r_qp_QPlogS>
    -4.864

> <r_qp_CIQPlogS>
    -5.303

> <r_qp_QPlogHERG>
    -4.913

> <r_qp_QPPCaco>
  1263.803

> <r_qp_QPlogBB>
    -0.543

> <r_qp_QPPMDCK>
   637.167

> <r_qp_QPlogKp>
    -2.142

> <r_qp_IP(eV)>
     8.854

> <r_qp_EA(eV)>
    -0.094

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.572

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.771

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.031926

$$$$
BNG_UY_166
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.2870    0.6930    0.2360 C   0  0  0  0  0  0
    0.0860    1.2480    0.6980 C   0  0  0  0  0  0
    0.0150    2.5690    1.0410 O   0  0  0  0  0  0
   -0.8980    2.8050    1.2680 H   0  0  0  0  0  0
   -1.0530    0.4520    0.8520 C   0  0  0  0  0  0
   -1.9890    0.8710    1.2120 H   0  0  0  0  0  0
   -0.9990   -0.9070    0.5480 C   0  0  0  0  0  0
   -1.8830   -1.5290    0.6660 H   0  0  0  0  0  0
    0.1940   -1.4720    0.1050 C   0  0  0  0  0  0
    0.2320   -2.5360   -0.1170 H   0  0  0  0  0  0
    1.3340   -0.6720   -0.0410 C   0  0  0  0  0  0
    2.5900   -1.2960   -0.4740 C   0  0  0  0  0  0
    2.5980   -2.4520   -0.8830 O   0  0  0  0  0  0
    3.8410   -0.5300   -0.3680 C   0  0  0  0  0  0
    3.8180    0.8440   -0.0920 C   0  0  0  0  0  0
    2.4950    1.5090   -0.0070 C   0  0  0  0  0  0
    2.4010    2.7130   -0.2040 O   0  0  0  0  0  0
    5.0510   -1.2100   -0.5320 C   0  0  0  0  0  0
    5.0700   -2.2750   -0.7510 H   0  0  0  0  0  0
    6.2440   -0.5180   -0.4060 C   0  0  0  0  0  0
    7.4050   -1.2140   -0.5700 O   0  0  0  0  0  0
    8.1520   -0.6050   -0.4480 H   0  0  0  0  0  0
    6.2480    0.8410   -0.1120 C   0  0  0  0  0  0
    7.1910    1.3730   -0.0100 H   0  0  0  0  0  0
    5.0370    1.5440    0.0570 C   0  0  0  0  0  0
    5.1410    3.0170    0.3930 C   0  0  0  0  0  0
    5.2540    3.8870   -0.8610 C   0  0  0  0  0  0
    5.3060    5.3650   -0.5070 C   0  0  0  0  0  0
    5.3950    5.9700   -1.4160 H   0  0  0  0  0  0
    6.1650    5.5860    0.1330 H   0  0  0  0  0  0
    4.3960    5.6740    0.0180 H   0  0  0  0  0  0
    4.4090    3.7090   -1.5350 H   0  0  0  0  0  0
    6.1600    3.6220   -1.4200 H   0  0  0  0  0  0
    6.0300    3.1740    1.0200 H   0  0  0  0  0  0
    4.3080    3.3320    1.0300 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 16  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
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 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 23  1  0  0  0
 21 22  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
 26 34  1  0  0  0
 26 35  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
M  END
> <s_m_entry_id>
528

> <s_m_entry_name>
CamMedNP_druglike.529

> <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>
-2

> <r_qp_mol_MW>
   282.295

> <r_qp_dipole>
     3.173

> <r_qp_SASA>
   514.136

> <r_qp_FOSA>
   148.522

> <r_qp_FISA>
   158.080

> <r_qp_PISA>
   207.535

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   883.775

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0113890

> <r_qp_ACxDN^.5/SA>
   0.0087530

> <r_qp_glob>
   0.8662600

> <r_qp_QPpolrz>
    28.628

> <r_qp_QPlogPC16>
     9.243

> <r_qp_QPlogPoct>
    13.392

> <r_qp_QPlogPw>
     8.458

> <r_qp_QPlogPo/w>
     2.107

> <r_qp_QPlogS>
    -3.426

> <r_qp_CIQPlogS>
    -4.005

> <r_qp_QPlogHERG>
    -4.686

> <r_qp_QPPCaco>
   313.928

> <r_qp_QPlogBB>
    -1.082

> <r_qp_QPPMDCK>
   141.411

> <r_qp_QPlogKp>
    -3.318

> <r_qp_IP(eV)>
     9.503

> <r_qp_EA(eV)>
     1.313

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.005

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.969

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.104

> <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>
21

> <r_qp_Jm>
0.050926

$$$$
BNG_UY_182
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.3130    0.5850   -0.2610 C   0  0  0  0  0  0
    0.2320    1.4020   -0.5930 C   0  0  0  0  0  0
    0.3240    2.4820   -0.5320 H   0  0  0  0  0  0
   -0.9630    0.8270   -1.0150 C   0  0  0  0  0  0
   -1.9920    1.6620   -1.3420 O   0  0  0  0  0  0
   -2.7510    1.1280   -1.6310 H   0  0  0  0  0  0
   -1.0980   -0.5550   -1.1030 C   0  0  0  0  0  0
   -2.0250   -1.0120   -1.4350 H   0  0  0  0  0  0
   -0.0200   -1.3720   -0.7550 C   0  0  0  0  0  0
   -0.1280   -2.4530   -0.8220 H   0  0  0  0  0  0
    1.1890   -0.8100   -0.3190 C   0  0  0  0  0  0
    2.3390   -1.7030    0.0490 C   0  0  0  0  0  0
    2.7730   -2.1100   -0.8730 H   0  0  0  0  0  0
    1.9910   -2.5450    0.6580 H   0  0  0  0  0  0
    3.4000   -0.9280    0.8190 C   0  0  0  0  0  0
    4.3190   -1.5220    0.8860 H   0  0  0  0  0  0
    3.0450   -0.7580    1.8440 H   0  0  0  0  0  0
    3.6390    0.4100    0.1190 C   0  0  2  0  0  0
    3.9000    0.2490   -0.9370 H   0  0  0  0  0  0
    4.7800    1.1640    0.7810 C   0  0  0  0  0  0
    2.4560    1.2260    0.1430 O   0  0  0  0  0  0
    6.0670    1.1100    0.2260 C   0  0  0  0  0  0
    6.2490    0.5490   -0.6890 H   0  0  0  0  0  0
    7.1440    1.7680    0.8340 C   0  0  0  0  0  0
    8.1160    1.6920    0.3580 H   0  0  0  0  0  0
    6.9560    2.4920    2.0140 C   0  0  0  0  0  0
    7.9400    3.1680    2.6870 O   0  0  0  0  0  0
    9.2510    3.1340    2.1410 C   0  0  0  0  0  0
    9.9020    3.7200    2.7960 H   0  0  0  0  0  0
    9.2780    3.5950    1.1480 H   0  0  0  0  0  0
    9.6410    2.1110    2.1130 H   0  0  0  0  0  0
    5.6710    2.5430    2.5710 C   0  0  0  0  0  0
    5.4760    3.2470    3.7320 O   0  0  0  0  0  0
    4.5330    3.2280    3.9580 H   0  0  0  0  0  0
    4.5920    1.8870    1.9680 C   0  0  0  0  0  0
    3.6010    1.9300    2.4130 H   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  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
 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 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 20 22  2  0  0  0
 20 35  1  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
 26 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 35  2  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
M  END
> <s_m_entry_id>
529

> <s_m_entry_name>
CamMedNP_druglike.530

> <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>
   272.300

> <r_qp_dipole>
     4.387

> <r_qp_SASA>
   525.198

> <r_qp_FOSA>
   186.177

> <r_qp_FISA>
   109.853

> <r_qp_PISA>
   229.167

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   887.034

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0217020

> <r_qp_ACxDN^.5/SA>
   0.0080780

> <r_qp_glob>
   0.8500980

> <r_qp_QPpolrz>
    29.607

> <r_qp_QPlogPC16>
     9.239

> <r_qp_QPlogPoct>
    14.302

> <r_qp_QPlogPw>
     8.512

> <r_qp_QPlogPo/w>
     2.888

> <r_qp_QPlogS>
    -4.115

> <r_qp_CIQPlogS>
    -4.199

> <r_qp_QPlogHERG>
    -5.050

> <r_qp_QPPCaco>
   899.832

> <r_qp_QPlogBB>
    -0.631

> <r_qp_QPPMDCK>
   441.371

> <r_qp_QPlogKp>
    -2.449

> <r_qp_IP(eV)>
     8.791

> <r_qp_EA(eV)>
    -0.155

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.244

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.728

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.395

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.074383

$$$$
SE_UB_19_64R
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
    0.5410    1.5910   -0.4520 C   0  0  0  0  0  0
   -0.6370    2.3640   -0.4760 C   0  0  0  0  0  0
   -0.9130    2.9710    0.3810 H   0  0  0  0  0  0
   -1.4470    2.3460   -1.6170 C   0  0  0  0  0  0
   -2.3560    2.9420   -1.6390 H   0  0  0  0  0  0
   -1.0990    1.5730   -2.7230 C   0  0  0  0  0  0
   -1.7400    1.5740   -3.6020 H   0  0  0  0  0  0
    0.0640    0.7970   -2.7250 C   0  0  0  0  0  0
    0.3310    0.1980   -3.5900 H   0  0  0  0  0  0
    0.8640    0.8260   -1.5780 C   0  0  0  0  0  0
    2.0500    0.1760   -1.3080 N   0  0  0  0  0  0
    2.4930    0.5180   -0.0600 C   0  0  0  0  0  0
    1.5700    1.3770    0.5010 C   0  0  0  0  0  0
    3.7530    0.0290    0.5950 C   0  0  1  0  0  0
    3.5610   -0.9930    0.9500 H   0  0  0  0  0  0
    4.9350   -0.0030   -0.3660 C   0  0  0  0  0  0
    4.0600    0.8430    1.8010 N   0  0  0  0  0  0
    4.4130    1.7400    1.4510 H   0  0  0  0  0  0
    2.8540    1.1040    2.6140 C   0  0  0  0  0  0
    3.1500    1.6450    3.5190 H   0  0  0  0  0  0
    2.4330    0.1470    2.9480 H   0  0  0  0  0  0
    1.7750    1.9270    1.8690 C   0  0  0  0  0  0
    2.1000    2.9710    1.7880 H   0  0  0  0  0  0
    0.8390    1.9080    2.4380 H   0  0  0  0  0  0
    2.5200   -0.4510   -1.9470 H   0  0  0  0  0  0
    5.5230    1.1710   -0.8870 C   0  0  0  0  0  0
    5.0410    2.3770   -0.4240 O   0  0  0  0  0  0
    4.4410    3.1510   -1.4640 C   0  0  0  0  0  0
    3.6170    3.7190   -1.0220 H   0  0  0  0  0  0
    4.0300    2.5360   -2.2730 H   0  0  0  0  0  0
    5.1640    3.8680   -1.8620 H   0  0  0  0  0  0
    6.6070    1.1100   -1.7840 C   0  0  0  0  0  0
    7.1430    2.3060   -2.1840 O   0  0  0  0  0  0
    8.2460    2.2690   -3.0790 C   0  0  0  0  0  0
    8.5420    3.3020   -3.2850 H   0  0  0  0  0  0
    7.9670    1.8070   -4.0310 H   0  0  0  0  0  0
    9.1050    1.7620   -2.6270 H   0  0  0  0  0  0
    7.0720   -0.1430   -2.1950 C   0  0  0  0  0  0
    7.8980   -0.2480   -2.8910 H   0  0  0  0  0  0
    6.4850   -1.3110   -1.7060 C   0  0  0  0  0  0
    6.8580   -2.2800   -2.0290 H   0  0  0  0  0  0
    5.4300   -1.2440   -0.7970 C   0  0  0  0  0  0
    4.9990   -2.1720   -0.4250 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 25  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 16 26  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 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 24  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 38  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
530

> <s_m_entry_name>
CamMedNP_druglike.531

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   308.379

> <r_qp_dipole>
     4.904

> <r_qp_SASA>
   555.473

> <r_qp_FOSA>
   245.928

> <r_qp_FISA>
    29.964

> <r_qp_PISA>
   279.581

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   993.215

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0242160

> <r_qp_ACxDN^.5/SA>
   0.0076380

> <r_qp_glob>
   0.8666910

> <r_qp_QPpolrz>
    34.980

> <r_qp_QPlogPC16>
    10.133

> <r_qp_QPlogPoct>
    16.015

> <r_qp_QPlogPw>
     8.605

> <r_qp_QPlogPo/w>
     3.646

> <r_qp_QPlogS>
    -3.588

> <r_qp_CIQPlogS>
    -4.052

> <r_qp_QPlogHERG>
    -5.749

> <r_qp_QPPCaco>
  1284.252

> <r_qp_QPlogBB>
     0.576

> <r_qp_QPPMDCK>
   717.245

> <r_qp_QPlogKp>
    -2.957

> <r_qp_IP(eV)>
     8.135

> <r_qp_EA(eV)>
     0.107

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.575

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    38.764

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.087872

$$$$
PTA_UDS_294
                    3D
 Structure written by MMmdl.
 34 35  0  0  1  0            999 V2000
    1.2780   -0.4180   -1.3950 C   0  0  0  0  0  0
    2.2830   -0.3300   -1.7990 H   0  0  0  0  0  0
    0.4940    0.7210   -1.2240 C   0  0  0  0  0  0
    0.8900    1.6980   -1.4900 H   0  0  0  0  0  0
   -0.7980    0.6100   -0.7050 C   0  0  0  0  0  0
   -1.3840    1.5150   -0.5630 H   0  0  0  0  0  0
   -1.3200   -0.6440   -0.3610 C   0  0  0  0  0  0
   -2.6610   -0.7980    0.2170 C   0  0  0  0  0  0
   -2.7300   -1.5160    1.0280 H   0  0  0  0  0  0
   -3.7290   -0.1310   -0.2300 C   0  0  0  0  0  0
   -3.6580    0.5630   -1.0620 H   0  0  0  0  0  0
   -0.5160   -1.7800   -0.5210 C   0  0  0  0  0  0
   -0.8920   -2.7650   -0.2510 H   0  0  0  0  0  0
    0.7750   -1.6680   -1.0420 C   0  0  0  0  0  0
    1.3880   -2.5570   -1.1710 H   0  0  0  0  0  0
   -5.0970   -0.2550    0.3180 C   0  0  0  0  0  0
   -5.3440   -1.1380    1.4640 C   0  0  0  0  0  0
   -6.0240    0.3840   -0.1670 O   0  0  0  0  0  0
   -5.7110   -2.4670    1.2350 C   0  0  0  0  0  0
   -5.8000   -2.9370   -0.0450 O   0  0  0  0  0  0
   -6.1510   -3.8440   -0.0310 H   0  0  0  0  0  0
   -5.9680   -3.3120    2.3100 C   0  0  0  0  0  0
   -6.2490   -4.3500    2.1640 H   0  0  0  0  0  0
   -5.8520   -2.8140    3.6040 C   0  0  0  0  0  0
   -6.1070   -3.6770    4.6310 O   0  0  0  0  0  0
   -5.9900   -3.2140    5.4770 H   0  0  0  0  0  0
   -5.4850   -1.4880    3.8460 C   0  0  0  0  0  0
   -5.4000   -1.1420    4.8690 H   0  0  0  0  0  0
   -5.2290   -0.6320    2.7690 C   0  0  0  0  0  0
   -4.8490    0.6790    2.8840 O   0  0  0  0  0  0
   -4.8320    1.2500    4.1870 C   0  0  0  0  0  0
   -4.5660    2.3060    4.0850 H   0  0  0  0  0  0
   -4.0700    0.7740    4.8130 H   0  0  0  0  0  0
   -5.8200    1.1980    4.6550 H   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  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  2  0  0  0
 10 11  1  0  0  0
 10 16  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
 16 18  2  0  0  0
 17 19  2  0  0  0
 17 29  1  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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 30 31  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>
531

> <s_m_entry_name>
CamMedNP_druglike.532

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   270.284

> <r_qp_dipole>
     5.978

> <r_qp_SASA>
   534.933

> <r_qp_FOSA>
   114.192

> <r_qp_FISA>
   138.503

> <r_qp_PISA>
   282.239

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   902.546

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0395920

> <r_qp_ACxDN^.5/SA>
   0.0060760

> <r_qp_glob>
   0.8443290

> <r_qp_QPpolrz>
    28.167

> <r_qp_QPlogPC16>
     9.720

> <r_qp_QPlogPoct>
    12.803

> <r_qp_QPlogPw>
     6.990

> <r_qp_QPlogPo/w>
     2.942

> <r_qp_QPlogS>
    -3.719

> <r_qp_CIQPlogS>
    -4.114

> <r_qp_QPlogHERG>
    -5.397

> <r_qp_QPPCaco>
   481.370

> <r_qp_QPlogBB>
    -1.154

> <r_qp_QPPMDCK>
   224.465

> <r_qp_QPlogKp>
    -2.406

> <r_qp_IP(eV)>
     9.288

> <r_qp_EA(eV)>
     0.375

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.150

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.183

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.706

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.202972

$$$$
UB_MBA_53
                    3D
 Structure written by MMmdl.
 51 52  0  0  1  0            999 V2000
    4.0020    0.5490    0.2270 C   0  0  0  0  0  0
    4.7870    1.0480    0.8090 H   0  0  0  0  0  0
    4.2660    0.7410   -0.8220 H   0  0  0  0  0  0
    2.6480    1.1750    0.5520 C   0  0  0  0  0  0
    2.7150    2.2490    0.3450 H   0  0  0  0  0  0
    2.4250    1.0780    1.6190 H   0  0  0  0  0  0
    1.5310    0.5500   -0.2900 C   0  0  1  0  0  0
    1.8040    0.8760   -1.6760 O   0  0  0  0  0  0
    0.5640    0.9830    0.0010 H   0  0  0  0  0  0
    1.4410   -1.0080   -0.1490 C   0  0  1  0  0  0
    0.5280   -1.5080   -1.3110 C   0  0  0  0  0  0
    0.2490   -2.5560   -1.2020 H   0  0  0  0  0  0
    1.0160   -1.4070   -2.2870 H   0  0  0  0  0  0
   -0.4060   -0.9350   -1.3460 H   0  0  0  0  0  0
    2.8460   -1.6610   -0.2740 C   0  0  1  0  0  0
    3.1380   -1.5280   -1.3310 H   0  0  0  0  0  0
    4.0180   -0.9660    0.4940 C   0  0  1  0  0  0
    5.2310   -1.5050   -0.0590 O   0  0  0  0  0  0
    5.9710   -0.9310    0.2090 H   0  0  0  0  0  0
    4.1220   -1.2140    1.9980 C   0  0  0  0  0  0
    4.2370   -2.2760    2.2240 H   0  0  0  0  0  0
    3.2790   -0.8050    2.5580 H   0  0  0  0  0  0
    5.0280   -0.7410    2.4000 H   0  0  0  0  0  0
    0.7440   -1.3980    1.1740 C   0  0  0  0  0  0
   -0.3400   -1.4730    1.0070 H   0  0  0  0  0  0
    0.8430   -0.5860    1.9060 H   0  0  0  0  0  0
    1.2050   -2.6830    1.8690 C   0  0  0  0  0  0
    0.3530   -3.0830    2.4280 H   0  0  0  0  0  0
    1.8730   -2.3780    2.6840 H   0  0  0  0  0  0
    1.9030   -3.7850    1.0310 C   0  0  2  0  0  0
    0.8970   -4.8870    0.5000 C   0  0  0  0  0  0
    1.5820   -6.0450   -0.2560 C   0  0  0  0  0  0
    0.8280   -6.7000   -0.7080 H   0  0  0  0  0  0
    2.1880   -6.6630    0.4150 H   0  0  0  0  0  0
    2.2240   -5.6960   -1.0680 H   0  0  0  0  0  0
    0.2220   -4.4060   -0.2160 H   0  0  0  0  0  0
   -0.0040   -5.5100    1.5820 C   0  0  0  0  0  0
   -0.7240   -4.7880    1.9770 H   0  0  0  0  0  0
    0.5790   -5.9140    2.4150 H   0  0  0  0  0  0
   -0.5970   -6.3320    1.1650 H   0  0  0  0  0  0
    2.7790   -4.4370    1.9390 O   0  0  0  0  0  0
    3.3480   -5.0430    1.4000 H   0  0  0  0  0  0
    2.7770   -3.1990   -0.1210 C   0  0  0  0  0  0
    2.3720   -3.5610   -1.0750 H   0  0  0  0  0  0
    3.7960   -3.6080   -0.0990 H   0  0  0  0  0  0
    1.3220    2.0660   -2.1310 C   0  0  0  0  0  0
    1.6850    2.2430   -3.5740 C   0  0  0  0  0  0
    1.2880    3.1970   -3.9330 H   0  0  0  0  0  0
    1.2450    1.4380   -4.1680 H   0  0  0  0  0  0
    2.7720    2.2540   -3.6840 H   0  0  0  0  0  0
    0.6900    2.8780   -1.4730 O   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 17  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
  8 46  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 24  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
 15 43  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  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
 24 26  1  0  0  0
 24 27  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 41  1  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 51  2  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
M  END
> <s_m_entry_id>
532

> <s_m_entry_name>
CamMedNP_druglike.533

> <i_qp_#stars>
2

> <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>
   298.422

> <r_qp_dipole>
     2.477

> <r_qp_SASA>
   530.033

> <r_qp_FOSA>
   433.894

> <r_qp_FISA>
    96.139

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   989.731

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0062010

> <r_qp_ACxDN^.5/SA>
   0.0093390

> <r_qp_glob>
   0.9061650

> <r_qp_QPpolrz>
    30.887

> <r_qp_QPlogPC16>
     8.775

> <r_qp_QPlogPoct>
    14.532

> <r_qp_QPlogPw>
     7.143

> <r_qp_QPlogPo/w>
     3.197

> <r_qp_QPlogS>
    -3.908

> <r_qp_CIQPlogS>
    -3.733

> <r_qp_QPlogHERG>
    -3.050

> <r_qp_QPPCaco>
  1213.983

> <r_qp_QPlogBB>
    -0.458

> <r_qp_QPPMDCK>
   610.062

> <r_qp_QPlogKp>
    -2.907

> <r_qp_IP(eV)>
    10.715

> <r_qp_EA(eV)>
    -0.944

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.421

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.924

> <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>
10

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.045679

$$$$
ZTF_UY_121
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.0800    0.4970   -0.6960 C   0  0  0  0  0  0
   -0.1020    1.1100   -1.1160 C   0  0  0  0  0  0
   -0.0780    2.1370   -1.4670 H   0  0  0  0  0  0
   -1.2920    0.3880   -1.0760 C   0  0  0  0  0  0
   -2.4740    0.9410   -1.4750 O   0  0  0  0  0  0
   -2.3140    1.8550   -1.7630 H   0  0  0  0  0  0
   -1.3150   -0.9300   -0.6260 C   0  0  0  0  0  0
   -2.2520   -1.4800   -0.6010 H   0  0  0  0  0  0
   -0.1320   -1.5400   -0.2070 C   0  0  0  0  0  0
   -0.1510   -2.5690    0.1450 H   0  0  0  0  0  0
    1.0650   -0.8200   -0.2440 C   0  0  0  0  0  0
    2.3240   -1.4390    0.1930 C   0  0  0  0  0  0
    2.3410   -2.5970    0.5930 O   0  0  0  0  0  0
    3.5450   -0.5940    0.1260 C   0  0  0  0  0  0
    4.8760   -1.0920    0.5180 C   0  0  0  0  0  0
    3.3960    0.6530   -0.3420 C   0  0  0  0  0  0
    4.2110    1.3580   -0.4600 H   0  0  0  0  0  0
    2.2270    1.2460   -0.7540 O   0  0  0  0  0  0
    5.3590   -2.3020    0.0040 C   0  0  0  0  0  0
    4.7540   -2.8910   -0.6830 H   0  0  0  0  0  0
    6.6220   -2.7760    0.3640 C   0  0  0  0  0  0
    6.9680   -3.7170   -0.0530 H   0  0  0  0  0  0
    7.4130   -2.0410    1.2470 C   0  0  0  0  0  0
    8.6500   -2.5020    1.6010 O   0  0  0  0  0  0
    8.8290   -3.3290    1.1250 H   0  0  0  0  0  0
    6.9560   -0.8350    1.7900 C   0  0  0  0  0  0
    7.8040   -0.0180    2.7380 C   0  0  0  0  0  0
    8.6230    1.0260    2.0250 C   0  0  0  0  0  0
    8.0280    1.8150    1.5670 H   0  0  0  0  0  0
    9.9640    1.0990    1.9100 C   0  0  0  0  0  0
   10.9410    0.1030    2.4700 C   0  0  0  0  0  0
   10.4690   -0.7320    2.9910 H   0  0  0  0  0  0
   11.6130    0.5950    3.1810 H   0  0  0  0  0  0
   11.5470   -0.3210    1.6620 H   0  0  0  0  0  0
   10.6060    2.2390    1.1630 C   0  0  0  0  0  0
   11.2770    2.7970    1.8260 H   0  0  0  0  0  0
    9.8700    2.9460    0.7660 H   0  0  0  0  0  0
   11.1900    1.8580    0.3180 H   0  0  0  0  0  0
    8.4090   -0.6790    3.3650 H   0  0  0  0  0  0
    7.1440    0.4970    3.4500 H   0  0  0  0  0  0
    5.6830   -0.3690    1.4130 C   0  0  0  0  0  0
    5.3190    0.5670    1.8340 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 19  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 18  1  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
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 41  2  0  0  0
 27 28  1  0  0  0
 27 39  1  0  0  0
 27 40  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 35  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
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
533

> <s_m_entry_name>
CamMedNP_druglike.534

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   322.360

> <r_qp_dipole>
     3.859

> <r_qp_SASA>
   594.461

> <r_qp_FOSA>
   194.537

> <r_qp_FISA>
   123.943

> <r_qp_PISA>
   275.981

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1042.303

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0142900

> <r_qp_ACxDN^.5/SA>
   0.0095160

> <r_qp_glob>
   0.8363170

> <r_qp_QPpolrz>
    34.984

> <r_qp_QPlogPC16>
    11.151

> <r_qp_QPlogPoct>
    16.693

> <r_qp_QPlogPw>
     9.636

> <r_qp_QPlogPo/w>
     3.435

> <r_qp_QPlogS>
    -4.722

> <r_qp_CIQPlogS>
    -5.041

> <r_qp_QPlogHERG>
    -5.497

> <r_qp_QPPCaco>
   661.531

> <r_qp_QPlogBB>
    -0.919

> <r_qp_QPPMDCK>
   316.509

> <r_qp_QPlogKp>
    -2.352

> <r_qp_IP(eV)>
     8.849

> <r_qp_EA(eV)>
     0.580

> <i_qp_#metab>
5

> <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>
    77.090

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.027225

$$$$
PTA_UDS_144
                    3D
 Structure written by MMmdl.
 47 47  0  0  1  0            999 V2000
    1.3560    0.5660   -0.8600 C   0  0  0  0  0  0
    2.6480    1.3450   -0.8310 C   0  0  0  0  0  0
    3.3540    1.2150    0.5170 C   0  0  0  0  0  0
    3.5770    0.1630    0.7280 H   0  0  0  0  0  0
    2.7140    1.5980    1.3200 H   0  0  0  0  0  0
    2.4420    2.4000   -1.0540 H   0  0  0  0  0  0
    3.3030    0.9970   -1.6400 H   0  0  0  0  0  0
    0.1540    1.1640   -0.4400 C   0  0  0  0  0  0
    0.1850    2.1970   -0.1090 H   0  0  0  0  0  0
   -1.0460    0.4440   -0.4500 C   0  0  0  0  0  0
   -2.2640    0.9400   -0.0620 O   0  0  0  0  0  0
   -2.3270    2.3090    0.3110 C   0  0  0  0  0  0
   -3.3680    2.5420    0.5540 H   0  0  0  0  0  0
   -2.0260    2.9600   -0.5170 H   0  0  0  0  0  0
   -1.7260    2.5020    1.2060 H   0  0  0  0  0  0
   -1.0280   -0.8900   -0.8800 C   0  0  0  0  0  0
   -2.1970   -1.6070   -0.8920 O   0  0  0  0  0  0
   -2.0140   -2.5000   -1.2200 H   0  0  0  0  0  0
    0.1580   -1.4980   -1.2940 C   0  0  0  0  0  0
    0.1750   -2.5310   -1.6280 H   0  0  0  0  0  0
    1.3470   -0.7700   -1.2820 C   0  0  0  0  0  0
    2.2680   -1.2500   -1.6050 H   0  0  0  0  0  0
    4.6610    1.9870    0.5530 C   0  0  0  0  0  0
    5.4250    1.9340    1.8640 C   0  0  0  0  0  0
    5.4610    0.8960    2.2150 H   0  0  0  0  0  0
    4.8480    2.5020    2.6020 H   0  0  0  0  0  0
    5.0620    2.6370   -0.4110 O   0  0  0  0  0  0
    6.8420    2.5010    1.7600 C   0  0  1  0  0  0
    6.8380    3.4730    1.2530 H   0  0  0  0  0  0
    7.3380    2.7090    3.0840 O   0  0  0  0  0  0
    6.8420    3.4500    3.4730 H   0  0  0  0  0  0
    7.7940    1.5400    1.0330 C   0  0  0  0  0  0
    9.1970    2.1360    0.8680 C   0  0  0  0  0  0
   10.1210    1.1790    0.1110 C   0  0  0  0  0  0
   11.5200    1.7710   -0.0560 C   0  0  0  0  0  0
   12.4400    0.8240   -0.8100 C   0  0  0  0  0  0
   13.4350    1.2680   -0.9170 H   0  0  0  0  0  0
   12.0520    0.6150   -1.8120 H   0  0  0  0  0  0
   12.5480   -0.1260   -0.2770 H   0  0  0  0  0  0
   11.9530    1.9860    0.9280 H   0  0  0  0  0  0
   11.4600    2.7220   -0.5980 H   0  0  0  0  0  0
    9.6950    0.9610   -0.8760 H   0  0  0  0  0  0
   10.1870    0.2270    0.6520 H   0  0  0  0  0  0
    9.6290    2.3550    1.8520 H   0  0  0  0  0  0
    9.1300    3.0860    0.3240 H   0  0  0  0  0  0
    7.3920    1.2870    0.0460 H   0  0  0  0  0  0
    7.8780    0.6060    1.6040 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 23  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 16  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
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 27  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 46  1  0  0  0
 32 47  1  0  0  0
 33 34  1  0  0  0
 33 44  1  0  0  0
 33 45  1  0  0  0
 34 35  1  0  0  0
 34 42  1  0  0  0
 34 43  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
534

> <s_m_entry_name>
CamMedNP_druglike.535

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
12

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   294.390

> <r_qp_dipole>
     1.770

> <r_qp_SASA>
   645.257

> <r_qp_FOSA>
   416.840

> <r_qp_FISA>
   125.815

> <r_qp_PISA>
   102.602

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1097.494

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0028540

> <r_qp_ACxDN^.5/SA>
   0.0065090

> <r_qp_glob>
   0.7974450

> <r_qp_QPpolrz>
    31.042

> <r_qp_QPlogPC16>
    10.225

> <r_qp_QPlogPoct>
    13.171

> <r_qp_QPlogPw>
     5.780

> <r_qp_QPlogPo/w>
     3.648

> <r_qp_QPlogS>
    -4.541

> <r_qp_CIQPlogS>
    -3.880

> <r_qp_QPlogHERG>
    -5.299

> <r_qp_QPPCaco>
   635.039

> <r_qp_QPlogBB>
    -1.479

> <r_qp_QPPMDCK>
   302.831

> <r_qp_QPlogKp>
    -2.325

> <r_qp_IP(eV)>
     8.820

> <r_qp_EA(eV)>
    -0.108

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.269

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.502

> <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>
21

> <r_qp_Jm>
0.040094

$$$$
LBS_UY_227_1
                    3D
 Structure written by MMmdl.
 39 42  0  0  1  0            999 V2000
    1.2180    0.6320   -0.2260 C   0  0  0  0  0  0
    0.0350    1.3510   -0.0320 C   0  0  0  0  0  0
    0.1000    2.4220    0.1350 H   0  0  0  0  0  0
   -1.1840    0.6960   -0.0680 C   0  0  0  0  0  0
   -2.4030    1.3040    0.0920 O   0  0  0  0  0  0
   -2.4140    2.6950    0.3830 C   0  0  0  0  0  0
   -3.4560    3.0020    0.5090 H   0  0  0  0  0  0
   -1.9960    3.2740   -0.4480 H   0  0  0  0  0  0
   -1.8880    2.9080    1.3200 H   0  0  0  0  0  0
   -1.2020   -0.6990   -0.2860 C   0  0  0  0  0  0
   -2.4470   -1.2930   -0.3750 O   0  0  0  0  0  0
   -2.9510   -1.1770   -1.7090 C   0  0  0  0  0  0
   -3.8710   -1.7660   -1.7680 H   0  0  0  0  0  0
   -2.2440   -1.5800   -2.4430 H   0  0  0  0  0  0
   -3.2000   -0.1390   -1.9540 H   0  0  0  0  0  0
   -0.0150   -1.5030   -0.3920 C   0  0  0  0  0  0
    1.2110   -0.7760   -0.4060 C   0  0  0  0  0  0
    2.4440   -1.4430   -0.5750 C   0  0  0  0  0  0
    3.6510   -0.7390   -0.6160 N   0  0  0  0  0  0
    4.5290   -1.1690   -0.3570 H   0  0  0  0  0  0
    3.6060    0.6620   -0.9750 C   0  0  0  0  0  0
    3.3930    0.7540   -2.0480 H   0  0  0  0  0  0
    4.5840    1.1220   -0.7990 H   0  0  0  0  0  0
    2.5370    1.3770   -0.1580 C   0  0  0  0  0  0
    2.4230    2.4000   -0.5360 H   0  0  0  0  0  0
    2.8420    1.4370    0.8940 H   0  0  0  0  0  0
    0.0420   -2.9620   -0.4840 C   0  0  0  0  0  0
    1.2890   -3.6040   -0.6980 C   0  0  0  0  0  0
    2.4490   -2.8270   -0.7720 C   0  0  0  0  0  0
    3.6450   -3.4340   -1.0890 O   0  0  0  0  0  0
    4.1730   -2.7390   -1.5200 H   0  0  0  0  0  0
   -1.0770   -3.8340   -0.3600 C   0  0  0  0  0  0
   -2.0650   -3.4490   -0.1310 H   0  0  0  0  0  0
   -0.9890   -5.2250   -0.4890 C   0  0  0  0  0  0
   -1.8810   -5.8380   -0.3870 H   0  0  0  0  0  0
    0.2340   -5.8140   -0.7400 C   0  0  0  0  0  0
    0.3180   -6.8920   -0.8440 H   0  0  0  0  0  0
    1.3620   -5.0090   -0.8390 C   0  0  0  0  0  0
    2.3240   -5.4890   -1.0160 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  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  2  0  0  0
 16 27  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 29  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 38  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
535

> <s_m_entry_name>
CamMedNP_druglike.536

> <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>
   295.337

> <r_qp_dipole>
     5.363

> <r_qp_SASA>
   516.510

> <r_qp_FOSA>
   267.850

> <r_qp_FISA>
    57.615

> <r_qp_PISA>
   191.044

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   908.590

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0316510

> <r_qp_ACxDN^.5/SA>
   0.0088990

> <r_qp_glob>
   0.8783450

> <r_qp_QPpolrz>
    30.106

> <r_qp_QPlogPC16>
     8.948

> <r_qp_QPlogPoct>
    14.516

> <r_qp_QPlogPw>
     8.122

> <r_qp_QPlogPo/w>
     3.260

> <r_qp_QPlogS>
    -3.901

> <r_qp_CIQPlogS>
    -4.696

> <r_qp_QPlogHERG>
    -4.412

> <r_qp_QPPCaco>
  2815.362

> <r_qp_QPlogBB>
    -0.115

> <r_qp_QPPMDCK>
  1514.410

> <r_qp_QPlogKp>
    -1.620

> <r_qp_IP(eV)>
     7.594

> <r_qp_EA(eV)>
     0.616

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.275

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    45.671

> <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>
2

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.888646

$$$$
AN_UY_091
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.2320    1.0750   -0.6940 C   0  0  0  0  0  0
    0.1740    1.8870   -1.1430 C   0  0  0  0  0  0
    0.3060    3.3950   -1.1610 C   0  0  0  0  0  0
   -0.0800    4.0130    0.1570 C   0  0  0  0  0  0
   -1.1370    3.8950    0.3970 H   0  0  0  0  0  0
    0.7000    4.6770    1.0320 C   0  0  0  0  0  0
    0.1170    5.2250    2.3090 C   0  0  0  0  0  0
   -0.9540    5.0160    2.4030 H   0  0  0  0  0  0
    0.2470    6.3110    2.3490 H   0  0  0  0  0  0
    0.6180    4.7820    3.1760 H   0  0  0  0  0  0
    2.1710    4.9370    0.8680 C   0  0  0  0  0  0
    2.5840    4.5540   -0.0670 H   0  0  0  0  0  0
    2.7280    4.4700    1.6870 H   0  0  0  0  0  0
    2.3660    6.0150    0.8900 H   0  0  0  0  0  0
   -0.3380    3.8190   -1.9420 H   0  0  0  0  0  0
    1.3160    3.6690   -1.4780 H   0  0  0  0  0  0
   -1.0220    1.2620   -1.5340 C   0  0  0  0  0  0
   -1.1610   -0.1270   -1.4990 C   0  0  0  0  0  0
   -2.0850   -0.6090   -1.8040 H   0  0  0  0  0  0
   -0.1000   -0.9170   -1.0590 C   0  0  0  0  0  0
   -0.2110   -1.9990   -1.0280 H   0  0  0  0  0  0
    1.0920   -0.3130   -0.6540 C   0  0  0  0  0  0
   -2.0680    2.0390   -1.9500 O   0  0  0  0  0  0
   -2.8180    1.4670   -2.1850 H   0  0  0  0  0  0
    2.2100   -1.1380   -0.1750 C   0  0  0  0  0  0
    2.1120   -2.3600   -0.1440 O   0  0  0  0  0  0
    3.4340   -0.4230    0.2660 C   0  0  0  0  0  0
    4.6250   -1.1270    0.7700 C   0  0  0  0  0  0
    3.4230    0.9120    0.1600 C   0  0  0  0  0  0
    4.2590    1.5480    0.4270 H   0  0  0  0  0  0
    2.3940    1.6930   -0.3000 O   0  0  0  0  0  0
    5.1870   -2.1860    0.0400 C   0  0  0  0  0  0
    4.7450   -2.5000   -0.9040 H   0  0  0  0  0  0
    6.3190   -2.8580    0.5100 C   0  0  0  0  0  0
    6.7320   -3.6740   -0.0760 H   0  0  0  0  0  0
    6.8920   -2.4710    1.7170 C   0  0  0  0  0  0
    7.9970   -3.0980    2.2150 O   0  0  0  0  0  0
    8.2590   -3.8040    1.6020 H   0  0  0  0  0  0
    6.3490   -1.4290    2.4590 C   0  0  0  0  0  0
    6.8010   -1.1400    3.4040 H   0  0  0  0  0  0
    5.2170   -0.7590    1.9890 C   0  0  0  0  0  0
    4.7990    0.0450    2.5910 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  2  0  0  0
 17 23  1  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 25  1  0  0  0
 23 24  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 28 32  2  0  0  0
 28 41  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
536

> <s_m_entry_name>
CamMedNP_druglike.537

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   322.360

> <r_qp_dipole>
     2.806

> <r_qp_SASA>
   598.799

> <r_qp_FOSA>
   187.005

> <r_qp_FISA>
   133.061

> <r_qp_PISA>
   278.733

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1046.487

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0075250

> <r_qp_ACxDN^.5/SA>
   0.0094470

> <r_qp_glob>
   0.8324780

> <r_qp_QPpolrz>
    35.178

> <r_qp_QPlogPC16>
    11.268

> <r_qp_QPlogPoct>
    16.705

> <r_qp_QPlogPw>
     9.728

> <r_qp_QPlogPo/w>
     3.399

> <r_qp_QPlogS>
    -4.797

> <r_qp_CIQPlogS>
    -5.041

> <r_qp_QPlogHERG>
    -5.572

> <r_qp_QPPCaco>
   542.103

> <r_qp_QPlogBB>
    -1.018

> <r_qp_QPPMDCK>
   255.225

> <r_qp_QPlogKp>
    -2.510

> <r_qp_IP(eV)>
     8.887

> <r_qp_EA(eV)>
     0.548

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.414

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.783

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.404

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.015897

$$$$
ZTF_UY_128
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.8700    0.6920   -0.4720 C   0  0  0  0  0  0
    0.8270    1.4960   -0.9750 C   0  0  0  0  0  0
    1.1270    2.8180   -1.6520 C   0  0  0  0  0  0
    1.0820    2.7100   -3.1520 C   0  0  0  0  0  0
    1.7490    1.9470   -3.5570 H   0  0  0  0  0  0
    0.3450    3.4280   -4.0220 C   0  0  0  0  0  0
   -0.6020    4.5390   -3.6620 C   0  0  0  0  0  0
   -0.6280    4.7650   -2.5940 H   0  0  0  0  0  0
   -1.6200    4.2780   -3.9680 H   0  0  0  0  0  0
   -0.3130    5.4610   -4.1790 H   0  0  0  0  0  0
    0.4370    3.1550   -5.5020 C   0  0  0  0  0  0
   -0.5450    2.8760   -5.8960 H   0  0  0  0  0  0
    1.1320    2.3410   -5.7350 H   0  0  0  0  0  0
    0.7840    4.0490   -6.0310 H   0  0  0  0  0  0
    2.1200    3.1840   -1.3650 H   0  0  0  0  0  0
    0.4360    3.5690   -1.2570 H   0  0  0  0  0  0
   -0.4900    1.0260   -0.8300 C   0  0  0  0  0  0
   -1.5750    1.7010   -1.3180 O   0  0  0  0  0  0
   -1.2810    2.3060   -2.0190 H   0  0  0  0  0  0
   -0.7670   -0.1730   -0.1750 C   0  0  0  0  0  0
   -1.7960   -0.5070   -0.0670 H   0  0  0  0  0  0
    0.2730   -0.9480    0.3290 C   0  0  0  0  0  0
    0.0520   -1.8860    0.8330 H   0  0  0  0  0  0
    1.5900   -0.5160    0.1720 C   0  0  0  0  0  0
    2.6970   -1.3330    0.6870 C   0  0  0  0  0  0
    2.4710   -2.3960    1.2550 O   0  0  0  0  0  0
    4.0710   -0.8090    0.4910 C   0  0  0  0  0  0
    5.2680   -1.5370    0.9440 C   0  0  0  0  0  0
    4.1840    0.3590   -0.1540 C   0  0  0  0  0  0
    5.1300    0.8380   -0.3800 H   0  0  0  0  0  0
    3.1610    1.1330   -0.6410 O   0  0  0  0  0  0
    5.4510   -2.8840    0.6000 C   0  0  0  0  0  0
    4.7100   -3.4080    0.0000 H   0  0  0  0  0  0
    6.5860   -3.5790    1.0260 C   0  0  0  0  0  0
    6.7200   -4.6230    0.7570 H   0  0  0  0  0  0
    7.5410   -2.9320    1.8000 C   0  0  0  0  0  0
    8.6330   -3.6490    2.1940 O   0  0  0  0  0  0
    9.2080   -3.0780    2.7300 H   0  0  0  0  0  0
    7.3800   -1.5980    2.1600 C   0  0  0  0  0  0
    8.1180   -1.0850    2.7690 H   0  0  0  0  0  0
    6.2440   -0.9030    1.7320 C   0  0  0  0  0  0
    6.1240    0.1360    2.0310 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 28 32  2  0  0  0
 28 41  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
537

> <s_m_entry_name>
CamMedNP_druglike.538

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   322.360

> <r_qp_dipole>
     6.255

> <r_qp_SASA>
   608.818

> <r_qp_FOSA>
   195.643

> <r_qp_FISA>
   124.985

> <r_qp_PISA>
   288.190

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1054.393

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0371080

> <r_qp_ACxDN^.5/SA>
   0.0092910

> <r_qp_glob>
   0.8228980

> <r_qp_QPpolrz>
    35.585

> <r_qp_QPlogPC16>
    11.340

> <r_qp_QPlogPoct>
    17.196

> <r_qp_QPlogPw>
     9.761

> <r_qp_QPlogPo/w>
     3.511

> <r_qp_QPlogS>
    -4.971

> <r_qp_CIQPlogS>
    -5.041

> <r_qp_QPlogHERG>
    -5.772

> <r_qp_QPPCaco>
   646.647

> <r_qp_QPlogBB>
    -0.968

> <r_qp_QPPMDCK>
   308.819

> <r_qp_QPlogKp>
    -2.328

> <r_qp_IP(eV)>
     8.909

> <r_qp_EA(eV)>
     0.562

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.430

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.523

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.016186

$$$$
SE_UB_17_42R
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    2.6420    1.1230   -1.7530 C   0  0  0  0  0  0
    1.5300    0.3940   -1.3470 C   0  0  0  0  0  0
    1.5170   -0.3210   -0.1450 C   0  0  0  0  0  0
    2.6750   -0.3120    0.6510 C   0  0  0  0  0  0
    3.7940    0.4200    0.2430 C   0  0  0  0  0  0
    3.7810    1.1380   -0.9480 C   0  0  0  0  0  0
    0.2960   -1.1680    0.2400 C   0  0  2  0  0  0
    1.6530   -2.1840    1.9980 C   0  0  0  0  0  0
    2.7280   -1.0920    1.9510 C   0  0  0  0  0  0
   -1.0340   -0.4540    0.0390 C   0  0  0  0  0  0
   -2.1220   -1.1110   -0.5740 C   0  0  0  0  0  0
   -1.2190    0.8370    0.5170 C   0  0  0  0  0  0
   -3.3470   -0.4600   -0.6860 C   0  0  0  0  0  0
   -2.4510    1.4920    0.4140 C   0  0  0  0  0  0
   -3.5190    0.8380   -0.1920 C   0  0  0  0  0  0
    0.3320   -1.6890    1.6180 N   0  0  0  0  0  0
    4.9150    1.8350   -1.2820 O   0  0  0  0  0  0
    2.6220    1.6760   -2.6880 H   0  0  0  0  0  0
    0.6470    0.3900   -1.9770 H   0  0  0  0  0  0
    4.6920    0.4340    0.8500 H   0  0  0  0  0  0
    0.2940   -2.0450   -0.4150 H   0  0  0  0  0  0
    1.5900   -2.6200    2.9990 H   0  0  0  0  0  0
    1.9160   -2.9970    1.3120 H   0  0  0  0  0  0
    2.5780   -0.4040    2.7940 H   0  0  0  0  0  0
    3.7260   -1.5250    2.0820 H   0  0  0  0  0  0
   -0.3920    1.3720    0.9710 H   0  0  0  0  0  0
    0.0320   -0.9630    2.2630 H   0  0  0  0  0  0
    4.7820    2.2800   -2.1250 H   0  0  0  0  0  0
   -4.4860    1.3120   -0.2940 H   0  0  0  0  0  0
   -1.8880   -2.3790   -1.0380 O   0  0  0  0  0  0
   -2.9650   -3.1030   -1.6110 C   0  0  0  0  0  0
   -2.5600   -4.0770   -1.8790 H   0  0  0  0  0  0
   -3.7830   -3.2360   -0.8940 H   0  0  0  0  0  0
   -3.3480   -2.6100   -2.5120 H   0  0  0  0  0  0
   -4.1910   -0.9480   -1.1550 H   0  0  0  0  0  0
   -2.4980    2.7600    0.9320 O   0  0  0  0  0  0
   -3.7230    3.4710    0.8540 C   0  0  0  0  0  0
   -3.5380    4.4380    1.3200 H   0  0  0  0  0  0
   -4.0330    3.6250   -0.1860 H   0  0  0  0  0  0
   -4.5220    2.9550    1.3980 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 16  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 30  1  0  0  0
 12 14  2  0  0  0
 12 26  1  0  0  0
 13 15  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 29  1  0  0  0
 16 27  1  0  0  0
 17 28  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
M  END
> <s_m_entry_id>
538

> <s_m_entry_name>
CamMedNP_druglike.539

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   285.342

> <r_qp_dipole>
     3.808

> <r_qp_SASA>
   549.319

> <r_qp_FOSA>
   291.841

> <r_qp_FISA>
    72.432

> <r_qp_PISA>
   185.047

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   946.280

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0153220

> <r_qp_ACxDN^.5/SA>
   0.0096540

> <r_qp_glob>
   0.8485680

> <r_qp_QPpolrz>
    31.557

> <r_qp_QPlogPC16>
     9.246

> <r_qp_QPlogPoct>
    15.053

> <r_qp_QPlogPw>
     8.754

> <r_qp_QPlogPo/w>
     2.659

> <r_qp_QPlogS>
    -3.117

> <r_qp_CIQPlogS>
    -3.154

> <r_qp_QPlogHERG>
    -5.591

> <r_qp_QPPCaco>
   508.076

> <r_qp_QPlogBB>
     0.111

> <r_qp_QPPMDCK>
   263.253

> <r_qp_QPlogKp>
    -3.977

> <r_qp_IP(eV)>
     8.656

> <r_qp_EA(eV)>
    -0.172

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.284

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.947

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.071

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.022961

$$$$
SE_UB_17_44R
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    2.2810   -0.8100   -1.9740 C   0  0  0  0  0  0
    1.1070   -0.7710   -1.2260 C   0  0  0  0  0  0
    1.1120   -0.4510    0.1330 C   0  0  0  0  0  0
    2.3430   -0.1820    0.7540 C   0  0  0  0  0  0
    3.5220   -0.2220    0.0050 C   0  0  0  0  0  0
    3.4970   -0.5310   -1.3510 C   0  0  0  0  0  0
   -0.1890   -0.4820    0.9550 C   0  0  2  0  0  0
    1.1300   -0.2340    2.9730 C   0  0  0  0  0  0
    2.4090    0.1690    2.2280 C   0  0  0  0  0  0
   -1.3960    0.0440    0.1920 C   0  0  0  0  0  0
   -2.4620   -0.8080   -0.1430 C   0  0  0  0  0  0
   -1.4900    1.3910   -0.1990 C   0  0  0  0  0  0
   -3.5790   -0.3370   -0.8450 C   0  0  0  0  0  0
   -2.5970    1.8750   -0.9030 C   0  0  0  0  0  0
   -3.6310    1.0000   -1.2180 C   0  0  0  0  0  0
   -0.0860    0.1720    2.2700 N   0  0  0  0  0  0
    4.6960   -0.5500   -2.0220 O   0  0  0  0  0  0
    2.2490   -1.0560   -3.0320 H   0  0  0  0  0  0
    0.1660   -0.9880   -1.7190 H   0  0  0  0  0  0
    4.4780   -0.0170    0.4750 H   0  0  0  0  0  0
   -0.3960   -1.5340    1.1660 H   0  0  0  0  0  0
    1.1190    0.2020    3.9760 H   0  0  0  0  0  0
    1.0980   -1.3220    3.0990 H   0  0  0  0  0  0
    2.5550    1.2530    2.3310 H   0  0  0  0  0  0
    3.2860   -0.3030    2.6840 H   0  0  0  0  0  0
   -0.0750    1.1790    2.1340 H   0  0  0  0  0  0
    4.5450   -0.8000   -2.9390 H   0  0  0  0  0  0
   -4.4930    1.3690   -1.7620 H   0  0  0  0  0  0
   -2.3300   -2.1140    0.2420 O   0  0  0  0  0  0
   -3.3870   -3.0240   -0.0240 C   0  0  0  0  0  0
   -3.0640   -3.9790    0.3880 H   0  0  0  0  0  0
   -4.3160   -2.7130    0.4660 H   0  0  0  0  0  0
   -3.5610   -3.1350   -1.1000 H   0  0  0  0  0  0
   -4.3950   -0.9970   -1.1010 H   0  0  0  0  0  0
   -2.6600    2.9120   -1.1990 H   0  0  0  0  0  0
   -0.4360    2.1840    0.1670 O   0  0  0  0  0  0
   -0.3880    3.5280   -0.2960 C   0  0  0  0  0  0
   -0.4070    3.5710   -1.3900 H   0  0  0  0  0  0
   -1.2140    4.1220    0.1090 H   0  0  0  0  0  0
    0.5570    3.9310    0.0630 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 16  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 29  1  0  0  0
 12 14  2  0  0  0
 12 36  1  0  0  0
 13 15  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 28  1  0  0  0
 16 26  1  0  0  0
 17 27  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
M  END
> <s_m_entry_id>
539

> <s_m_entry_name>
CamMedNP_druglike.540

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   285.342

> <r_qp_dipole>
     3.779

> <r_qp_SASA>
   543.300

> <r_qp_FOSA>
   271.231

> <r_qp_FISA>
    72.390

> <r_qp_PISA>
   199.680

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   954.104

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0149700

> <r_qp_ACxDN^.5/SA>
   0.0097610

> <r_qp_glob>
   0.8626920

> <r_qp_QPpolrz>
    32.010

> <r_qp_QPlogPC16>
     9.480

> <r_qp_QPlogPoct>
    15.277

> <r_qp_QPlogPw>
     8.838

> <r_qp_QPlogPo/w>
     2.732

> <r_qp_QPlogS>
    -3.014

> <r_qp_CIQPlogS>
    -3.154

> <r_qp_QPlogHERG>
    -5.432

> <r_qp_QPPCaco>
   508.541

> <r_qp_QPlogBB>
     0.133

> <r_qp_QPPMDCK>
   263.513

> <r_qp_QPlogKp>
    -3.925

> <r_qp_IP(eV)>
     8.868

> <r_qp_EA(eV)>
    -0.267

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.311

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.383

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.322

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.032861

$$$$
PTA_UDS_254_1
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    5.7000   -1.9170   -2.1560 C   0  0  0  0  0  0
    5.7460   -0.5280   -1.8760 C   0  0  0  0  0  0
    6.9830   -2.5960   -2.4240 C   0  0  0  0  0  0
    7.0730   -3.6500   -3.0400 O   0  0  0  0  0  0
    8.2440   -1.9390   -1.9440 C   0  0  0  0  0  0
    9.2200   -2.6230   -1.6600 O   0  0  0  0  0  0
    8.2570   -0.4800   -1.8540 C   0  0  0  0  0  0
    7.0370    0.2110   -1.8580 C   0  0  0  0  0  0
    9.4960    0.1770   -1.7800 C   0  0  0  0  0  0
   10.4150   -0.4080   -1.7680 H   0  0  0  0  0  0
    9.5580    1.5730   -1.7340 C   0  0  0  0  0  0
   10.8930    2.2540   -1.6600 C   0  0  0  0  0  0
   11.7140    1.5320   -1.6040 H   0  0  0  0  0  0
   10.9490    2.8850   -0.7670 H   0  0  0  0  0  0
   11.0530    2.8700   -2.5520 H   0  0  0  0  0  0
    8.3540    2.2780   -1.7720 C   0  0  0  0  0  0
    8.2960    3.6440   -1.7530 O   0  0  0  0  0  0
    9.1930    4.0120   -1.7300 H   0  0  0  0  0  0
    7.1220    1.6140   -1.8330 C   0  0  0  0  0  0
    6.2320    2.2380   -1.8690 H   0  0  0  0  0  0
    4.5200    0.1080   -1.6030 C   0  0  0  0  0  0
    4.4680    1.1630   -1.3500 H   0  0  0  0  0  0
    3.3170   -0.5910   -1.6340 C   0  0  0  0  0  0
    2.1740    0.1040   -1.3640 O   0  0  0  0  0  0
    1.4140   -0.4990   -1.4160 H   0  0  0  0  0  0
    3.2870   -1.9470   -1.9250 C   0  0  0  0  0  0
    2.3400   -2.4800   -1.9450 H   0  0  0  0  0  0
    4.4810   -2.6350   -2.1800 C   0  0  0  0  0  0
    4.3980   -4.1110   -2.4670 C   0  0  0  0  0  0
    3.3870   -4.4970   -2.2950 H   0  0  0  0  0  0
    5.0640   -4.6720   -1.8040 H   0  0  0  0  0  0
    4.6490   -4.3110   -3.5140 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1 28  1  0  0  0
  2  8  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 19  2  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
M  END
> <s_m_entry_id>
540

> <s_m_entry_name>
CamMedNP_druglike.541

> <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>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   268.268

> <r_qp_dipole>
     4.459

> <r_qp_SASA>
   489.750

> <r_qp_FOSA>
   158.635

> <r_qp_FISA>
   183.108

> <r_qp_PISA>
   148.008

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   832.417

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0238830

> <r_qp_ACxDN^.5/SA>
   0.0158820

> <r_qp_glob>
   0.8738110

> <r_qp_QPpolrz>
    27.289

> <r_qp_QPlogPC16>
     8.759

> <r_qp_QPlogPoct>
    15.193

> <r_qp_QPlogPw>
    11.056

> <r_qp_QPlogPo/w>
     1.058

> <r_qp_QPlogS>
    -3.077

> <r_qp_CIQPlogS>
    -3.357

> <r_qp_QPlogHERG>
    -4.280

> <r_qp_QPPCaco>
   181.756

> <r_qp_QPlogBB>
    -1.156

> <r_qp_QPPMDCK>
    78.333

> <r_qp_QPlogKp>
    -4.181

> <r_qp_IP(eV)>
     9.316

> <r_qp_EA(eV)>
     1.301

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.202

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.581

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.791

> <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>
20

> <r_qp_Jm>
0.014821

$$$$
AN_UY_206
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    1.3180    0.5610   -0.7650 C   0  0  1  0  0  0
    1.4680    0.2160   -2.2650 C   0  0  0  0  0  0
    2.3930   -0.3200   -2.4850 H   0  0  0  0  0  0
    1.4890    1.1260   -2.8780 H   0  0  0  0  0  0
    0.6340   -0.3880   -2.6380 H   0  0  0  0  0  0
    0.0040    1.3640   -0.6420 C   0  0  0  0  0  0
   -1.2080    0.7460   -0.2900 C   0  0  0  0  0  0
   -1.2840   -0.7070   -0.0310 C   0  0  0  0  0  0
   -2.3630   -1.2360    0.2290 O   0  0  0  0  0  0
   -0.0260   -1.5270   -0.1500 C   0  0  0  0  0  0
   -0.0100   -1.9570   -1.1540 H   0  0  0  0  0  0
   -0.1260   -2.3490    0.5670 H   0  0  0  0  0  0
    1.2230   -0.6950    0.1740 C   0  0  1  0  0  0
    1.0320   -0.2870    1.1820 H   0  0  0  0  0  0
    2.5510   -1.5300    0.3310 C   0  0  2  0  0  0
    2.3810   -2.6150    1.4240 C   0  0  0  0  0  0
    1.9440   -2.2040    2.3400 H   0  0  0  0  0  0
    3.3490   -3.0620    1.6840 H   0  0  0  0  0  0
    1.7420   -3.4390    1.0880 H   0  0  0  0  0  0
    3.7000   -0.5720    0.7540 C   0  0  2  0  0  0
    4.6640   -1.0920    0.8040 H   0  0  0  0  0  0
    3.4600   -0.0460    2.0650 O   0  0  0  0  0  0
    3.7330   -0.7200    2.7110 H   0  0  0  0  0  0
    3.8400    0.6200   -0.1890 C   0  0  0  0  0  0
    4.1820    0.2910   -1.1760 H   0  0  0  0  0  0
    4.6120    1.2980    0.1980 H   0  0  0  0  0  0
    2.5410    1.4130   -0.3200 C   0  0  0  0  0  0
    2.7290    2.2290   -1.0290 H   0  0  0  0  0  0
    2.3240    1.8940    0.6440 H   0  0  0  0  0  0
   -0.0360    2.7420   -0.9260 C   0  0  0  0  0  0
    0.8570    3.2780   -1.2390 H   0  0  0  0  0  0
   -1.2230    3.4780   -0.8310 C   0  0  0  0  0  0
   -1.1960    4.5410   -1.0580 H   0  0  0  0  0  0
   -2.4200    2.8620   -0.4580 C   0  0  0  0  0  0
   -3.7220    3.6360   -0.3490 C   0  0  0  0  0  0
   -3.6360    4.7350    0.7130 C   0  0  0  0  0  0
   -4.6080    5.2260    0.8380 H   0  0  0  0  0  0
   -2.9060    5.5080    0.4470 H   0  0  0  0  0  0
   -3.3440    4.3200    1.6840 H   0  0  0  0  0  0
   -4.5140    2.9450   -0.0330 H   0  0  0  0  0  0
   -4.1450    4.2160   -1.7010 C   0  0  0  0  0  0
   -4.2200    3.4280   -2.4590 H   0  0  0  0  0  0
   -3.4340    4.9640   -2.0680 H   0  0  0  0  0  0
   -5.1250    4.7000   -1.6230 H   0  0  0  0  0  0
   -2.3990    1.4880   -0.1940 C   0  0  0  0  0  0
   -3.3230    0.9820    0.0850 H   0  0  0  0  0  0
    2.9190   -2.3150   -0.9300 C   0  0  0  0  0  0
    2.1430   -2.8780   -1.6860 O   0  0  0  0  0  0
    4.2440   -2.4220   -1.1470 O   0  0  0  0  0  0
    4.3220   -2.9750   -1.9530 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 45  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
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 47  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
 20 22  1  0  0  0
 20 24  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 45  2  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 47 48  2  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
541

> <s_m_entry_name>
CamMedNP_druglike.542

> <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>
   330.423

> <r_qp_dipole>
     5.418

> <r_qp_SASA>
   548.472

> <r_qp_FOSA>
   345.798

> <r_qp_FISA>
   142.193

> <r_qp_PISA>
    60.481

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1022.792

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0287010

> <r_qp_ACxDN^.5/SA>
   0.0085690

> <r_qp_glob>
   0.8950940

> <r_qp_QPpolrz>
    33.429

> <r_qp_QPlogPC16>
     9.545

> <r_qp_QPlogPoct>
    15.264

> <r_qp_QPlogPw>
     7.850

> <r_qp_QPlogPo/w>
     3.362

> <r_qp_QPlogS>
    -4.116

> <r_qp_CIQPlogS>
    -4.439

> <r_qp_QPlogHERG>
    -1.710

> <r_qp_QPPCaco>
   112.482

> <r_qp_QPlogBB>
    -0.801

> <r_qp_QPPMDCK>
    59.309

> <r_qp_QPlogKp>
    -3.639

> <r_qp_IP(eV)>
     9.549

> <r_qp_EA(eV)>
     0.350

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.228

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.338

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.512

> <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>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.005803

$$$$
PTA_UDS_255B
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.1920    0.7280   -0.0970 C   0  0  0  0  0  0
    2.5160    1.4330   -0.1250 C   0  0  0  0  0  0
    3.3530    0.7270   -0.0980 H   0  0  0  0  0  0
    2.6120    2.0920    0.7440 H   0  0  0  0  0  0
    2.6120    2.0230   -1.0420 H   0  0  0  0  0  0
   -0.0220    1.4100   -0.1360 C   0  0  0  0  0  0
   -0.1080    2.7720   -0.2030 O   0  0  0  0  0  0
   -1.2320    0.7210   -0.1100 C   0  0  0  0  0  0
   -2.1490    1.3060   -0.1430 H   0  0  0  0  0  0
   -1.2720   -0.6880   -0.0390 C   0  0  0  0  0  0
   -0.0530   -1.4100    0.0020 C   0  0  0  0  0  0
    1.1570   -0.6750   -0.0290 C   0  0  0  0  0  0
    2.1020   -1.2170    0.0020 H   0  0  0  0  0  0
   -2.4570   -1.4300   -0.0110 C   0  0  0  0  0  0
   -2.4810   -2.8260    0.0580 C   0  0  0  0  0  0
   -1.2880   -3.5350    0.1020 C   0  0  0  0  0  0
   -1.3240   -4.6160    0.1720 H   0  0  0  0  0  0
   -0.0740   -2.8360    0.0710 C   0  0  0  0  0  0
    1.1590   -3.4500    0.1090 O   0  0  0  0  0  0
    1.1950   -4.8710    0.1620 C   0  0  0  0  0  0
    2.2450   -5.1770    0.1730 H   0  0  0  0  0  0
    0.7300   -5.3110   -0.7260 H   0  0  0  0  0  0
    0.7310   -5.2430    1.0810 H   0  0  0  0  0  0
    0.7830    3.1550   -0.1970 H   0  0  0  0  0  0
   -3.8400   -0.9750   -0.0440 C   0  0  0  0  0  0
   -4.2240    0.1820    0.0570 O   0  0  0  0  0  0
   -4.7640   -2.1670   -0.2240 C   0  0  2  0  0  0
   -5.0800   -2.1760   -1.2740 H   0  0  0  0  0  0
   -5.9120   -2.0350    0.5910 O   0  0  0  0  0  0
   -6.2480   -1.1290    0.4560 H   0  0  0  0  0  0
   -3.8850   -3.3990    0.1250 C   0  0  0  0  0  0
   -4.1010   -4.5090   -0.9140 C   0  0  0  0  0  0
   -3.8420   -4.1710   -1.9240 H   0  0  0  0  0  0
   -5.1480   -4.8330   -0.9260 H   0  0  0  0  0  0
   -3.4850   -5.3900   -0.6990 H   0  0  0  0  0  0
   -4.1580   -3.9480    1.5340 C   0  0  0  0  0  0
   -4.0300   -3.1740    2.3000 H   0  0  0  0  0  0
   -3.4720   -4.7660    1.7840 H   0  0  0  0  0  0
   -5.1780   -4.3400    1.6180 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
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 15 31  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  1  0  0  0
 20 23  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
542

> <s_m_entry_name>
CamMedNP_druglike.543

> <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>
   286.327

> <r_qp_dipole>
     5.968

> <r_qp_SASA>
   528.187

> <r_qp_FOSA>
   319.510

> <r_qp_FISA>
   123.919

> <r_qp_PISA>
    84.758

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   921.924

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0386330

> <r_qp_ACxDN^.5/SA>
   0.0139230

> <r_qp_glob>
   0.8673100

> <r_qp_QPpolrz>
    29.625

> <r_qp_QPlogPC16>
     8.742

> <r_qp_QPlogPoct>
    15.624

> <r_qp_QPlogPw>
     9.799

> <r_qp_QPlogPo/w>
     2.037

> <r_qp_QPlogS>
    -3.604

> <r_qp_CIQPlogS>
    -3.609

> <r_qp_QPlogHERG>
    -4.083

> <r_qp_QPPCaco>
   661.877

> <r_qp_QPlogBB>
    -0.716

> <r_qp_QPPMDCK>
   316.688

> <r_qp_QPlogKp>
    -3.217

> <r_qp_IP(eV)>
     8.471

> <r_qp_EA(eV)>
     1.006

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.010

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.358

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.135

> <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>
21

> <r_qp_Jm>
0.04329

$$$$
SE_UB_17_41R
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    2.7580   -2.0350    0.5660 C   0  0  0  0  0  0
    1.6120   -1.2480    0.5470 C   0  0  0  0  0  0
    1.6480    0.1000    0.1780 C   0  0  0  0  0  0
    2.8880    0.6670   -0.1620 C   0  0  0  0  0  0
    4.0410   -0.1220   -0.1440 C   0  0  0  0  0  0
    3.9830   -1.4650    0.2130 C   0  0  0  0  0  0
    0.3720    0.9530    0.2320 C   0  0  2  0  0  0
    1.7760    2.9290   -0.0650 C   0  0  0  0  0  0
    2.9910    2.1300   -0.5480 C   0  0  0  0  0  0
   -0.8410    0.2630   -0.3760 C   0  0  0  0  0  0
   -2.0610    0.2370    0.3070 C   0  0  0  0  0  0
   -0.7660   -0.2930   -1.6620 C   0  0  0  0  0  0
   -3.2040   -0.3290   -0.3050 C   0  0  0  0  0  0
   -1.8840   -0.8590   -2.2550 C   0  0  0  0  0  0
   -3.1070   -0.8790   -1.5820 C   0  0  0  0  0  0
    0.5080    2.2810   -0.3900 N   0  0  0  0  0  0
    5.1560   -2.1770    0.2050 O   0  0  0  0  0  0
    2.7010   -3.0820    0.8490 H   0  0  0  0  0  0
    0.6630   -1.7010    0.8150 H   0  0  0  0  0  0
    5.0040    0.3060   -0.4040 H   0  0  0  0  0  0
    0.1450    1.1370    1.2870 H   0  0  0  0  0  0
    1.7770    3.9330   -0.4970 H   0  0  0  0  0  0
    1.8180    3.0520    1.0240 H   0  0  0  0  0  0
    3.0630    2.2120   -1.6410 H   0  0  0  0  0  0
    3.9180    2.5540   -0.1480 H   0  0  0  0  0  0
    0.1840   -0.2950   -2.1830 H   0  0  0  0  0  0
   -1.8150   -1.2900   -3.2470 H   0  0  0  0  0  0
    0.4010    2.2010   -1.3970 H   0  0  0  0  0  0
    4.9840   -3.0830    0.4820 H   0  0  0  0  0  0
   -3.9740   -1.3150   -2.0590 H   0  0  0  0  0  0
   -4.3570   -0.2770    0.4240 O   0  0  0  0  0  0
   -5.5560   -0.7580   -0.1680 C   0  0  0  0  0  0
   -5.4920   -1.8280   -0.3920 H   0  0  0  0  0  0
   -6.3390   -0.5900    0.5700 H   0  0  0  0  0  0
   -5.7970   -0.2080   -1.0840 H   0  0  0  0  0  0
   -2.1620    0.8390    1.5360 O   0  0  0  0  0  0
   -2.4020   -0.0230    2.6540 C   0  0  0  0  0  0
   -2.4300    0.6240    3.5310 H   0  0  0  0  0  0
   -3.3540   -0.5480    2.5550 H   0  0  0  0  0  0
   -1.5860   -0.7470    2.7640 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 16  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 36  1  0  0  0
 12 14  2  0  0  0
 12 26  1  0  0  0
 13 15  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 30  1  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
M  END
> <s_m_entry_id>
543

> <s_m_entry_name>
CamMedNP_druglike.544

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   285.342

> <r_qp_dipole>
     3.772

> <r_qp_SASA>
   537.676

> <r_qp_FOSA>
   267.349

> <r_qp_FISA>
    72.488

> <r_qp_PISA>
   197.840

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   939.009

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0151540

> <r_qp_ACxDN^.5/SA>
   0.0098630

> <r_qp_glob>
   0.8624970

> <r_qp_QPpolrz>
    31.388

> <r_qp_QPlogPC16>
     9.321

> <r_qp_QPlogPoct>
    15.055

> <r_qp_QPlogPw>
     8.813

> <r_qp_QPlogPo/w>
     2.636

> <r_qp_QPlogS>
    -2.918

> <r_qp_CIQPlogS>
    -3.154

> <r_qp_QPlogHERG>
    -5.427

> <r_qp_QPPCaco>
   507.456

> <r_qp_QPlogBB>
     0.132

> <r_qp_QPPMDCK>
   262.906

> <r_qp_QPlogKp>
    -3.933

> <r_qp_IP(eV)>
     9.010

> <r_qp_EA(eV)>
    -0.126

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.272

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.799

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.167

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.04025

$$$$
ZTF_UY_072
                    3D
 Structure written by MMmdl.
 29 31  0  0  1  0            999 V2000
    1.3250    0.6180   -0.3760 C   0  0  0  0  0  0
    0.1540    1.3460   -0.5740 C   0  0  0  0  0  0
    0.1930    2.3650   -0.9480 H   0  0  0  0  0  0
   -1.0740    0.7570   -0.2870 C   0  0  0  0  0  0
   -2.1970    1.5040   -0.4920 O   0  0  0  0  0  0
   -2.9760    0.9760   -0.2520 H   0  0  0  0  0  0
   -1.1500   -0.5490    0.1930 C   0  0  0  0  0  0
   -2.1050   -1.0140    0.4190 H   0  0  0  0  0  0
    0.0260   -1.2770    0.3900 C   0  0  0  0  0  0
   -0.0260   -2.2970    0.7660 H   0  0  0  0  0  0
    1.2600   -0.6880    0.1040 C   0  0  0  0  0  0
    2.5070   -1.4250    0.3040 C   0  0  0  0  0  0
    2.5240   -2.5760    0.7190 O   0  0  0  0  0  0
    3.7520   -0.7140   -0.0150 C   0  0  0  0  0  0
    4.6760   -1.2530    0.1560 H   0  0  0  0  0  0
    3.6910    0.5400   -0.4790 C   0  0  0  0  0  0
    4.9080    1.3080   -0.8060 C   0  0  0  0  0  0
    2.5110    1.2420   -0.6710 O   0  0  0  0  0  0
    5.9900    0.7240   -1.4850 C   0  0  0  0  0  0
    5.9560   -0.3190   -1.7930 H   0  0  0  0  0  0
    7.1310    1.4730   -1.7960 C   0  0  0  0  0  0
    7.9510    0.9940   -2.3220 H   0  0  0  0  0  0
    7.1890    2.8150   -1.4350 C   0  0  0  0  0  0
    8.2810    3.5820   -1.7190 O   0  0  0  0  0  0
    8.9420    3.0260   -2.1630 H   0  0  0  0  0  0
    6.1260    3.4170   -0.7720 C   0  0  0  0  0  0
    6.1780    4.4670   -0.4980 H   0  0  0  0  0  0
    4.9890    2.6670   -0.4610 C   0  0  0  0  0  0
    4.1680    3.1550    0.0600 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  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
 16 18  1  0  0  0
 17 19  2  0  0  0
 17 28  1  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
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
M  END
> <s_m_entry_id>
544

> <s_m_entry_name>
CamMedNP_druglike.545

> <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>
-2

> <r_qp_mol_MW>
   254.242

> <r_qp_dipole>
     1.917

> <r_qp_SASA>
   482.486

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   162.774

> <r_qp_PISA>
   319.712

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   799.490

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0045990

> <r_qp_ACxDN^.5/SA>
   0.0117240

> <r_qp_glob>
   0.8634210

> <r_qp_QPpolrz>
    27.611

> <r_qp_QPlogPC16>
     9.433

> <r_qp_QPlogPoct>
    14.374

> <r_qp_QPlogPw>
    10.590

> <r_qp_QPlogPo/w>
     1.827

> <r_qp_QPlogS>
    -3.268

> <r_qp_CIQPlogS>
    -3.710

> <r_qp_QPlogHERG>
    -5.267

> <r_qp_QPPCaco>
   283.347

> <r_qp_QPlogBB>
    -1.013

> <r_qp_QPPMDCK>
   126.582

> <r_qp_QPlogKp>
    -3.201

> <r_qp_IP(eV)>
     9.256

> <r_qp_EA(eV)>
     0.708

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.077

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.534

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.372

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.078528

$$$$
JFA_UY_027_1
                    3D
 Structure written by MMmdl.
 43 44  0  0  1  0            999 V2000
    1.3720    1.5110   -0.7840 C   0  0  0  0  0  0
    2.1680    1.6630    0.4880 C   0  0  0  0  0  0
    1.5170    2.0560    1.2800 H   0  0  0  0  0  0
    2.9440    2.4250    0.3420 H   0  0  0  0  0  0
   -0.0020    1.2340   -0.7340 C   0  0  0  0  0  0
   -0.5070    1.1370    0.2250 H   0  0  0  0  0  0
   -0.7400    1.0850   -1.9100 C   0  0  0  0  0  0
   -1.8030    0.8750   -1.8460 H   0  0  0  0  0  0
   -0.1000    1.2080   -3.1400 C   0  0  0  0  0  0
   -0.7840    1.0740   -4.3140 O   0  0  0  0  0  0
   -1.7180    0.9060   -4.1080 H   0  0  0  0  0  0
    1.2640    1.4730   -3.2090 C   0  0  0  0  0  0
    1.7520    1.5640   -4.1750 H   0  0  0  0  0  0
    2.0000    1.6220   -2.0330 C   0  0  0  0  0  0
    3.0660    1.8290   -2.0950 H   0  0  0  0  0  0
    2.7960    0.3410    0.9230 C   0  0  0  0  0  0
    2.0200   -0.4170    1.0790 H   0  0  0  0  0  0
    3.4850   -0.0240    0.1530 H   0  0  0  0  0  0
    3.5740    0.4850    2.2170 C   0  0  0  0  0  0
    3.6530    1.5520    2.8270 O   0  0  0  0  0  0
    4.2880   -0.7400    2.7230 C   0  0  0  0  0  0
    4.0330   -0.8970    3.7760 H   0  0  0  0  0  0
    3.9440   -1.6290    2.1840 H   0  0  0  0  0  0
    5.7820   -0.6230    2.5630 C   0  0  0  0  0  0
    6.5480    0.0020    3.7130 C   0  0  0  0  0  0
    8.0290    0.1740    3.3840 C   0  0  0  0  0  0
    8.7700    0.8410    4.5160 C   0  0  0  0  0  0
    8.1530    0.7700    2.4710 H   0  0  0  0  0  0
    8.4860   -0.8000    3.1650 H   0  0  0  0  0  0
    6.4250   -0.6420    4.5920 H   0  0  0  0  0  0
    6.0960    0.9750    3.9360 H   0  0  0  0  0  0
    6.3290   -0.9940    1.5250 O   0  0  0  0  0  0
    8.7780    2.2390    4.6280 C   0  0  0  0  0  0
    8.2620    2.8500    3.8900 H   0  0  0  0  0  0
    9.4420    2.8620    5.6860 C   0  0  0  0  0  0
    9.4350    3.9460    5.7510 H   0  0  0  0  0  0
   10.0970    2.0840    6.6350 C   0  0  0  0  0  0
   10.7560    2.6520    7.6870 O   0  0  0  0  0  0
   10.6480    3.6150    7.6280 H   0  0  0  0  0  0
   10.0980    0.6960    6.5420 C   0  0  0  0  0  0
   10.6130    0.1010    7.2900 H   0  0  0  0  0  0
    9.4330    0.0740    5.4840 C   0  0  0  0  0  0
    9.4350   -1.0120    5.4210 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  2  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 16  1  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 10  1  0  0  0
  9 12  1  0  0  0
 10 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
 16 18  1  0  0  0
 16 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  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 32  2  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 31  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 27 33  2  0  0  0
 27 42  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
545

> <s_m_entry_name>
CamMedNP_druglike.546

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   312.365

> <r_qp_dipole>
     3.850

> <r_qp_SASA>
   635.000

> <r_qp_FOSA>
   147.265

> <r_qp_FISA>
   179.186

> <r_qp_PISA>
   308.550

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.003

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0136220

> <r_qp_ACxDN^.5/SA>
   0.0122490

> <r_qp_glob>
   0.8056470

> <r_qp_QPpolrz>
    33.914

> <r_qp_QPlogPC16>
    12.185

> <r_qp_QPlogPoct>
    17.175

> <r_qp_QPlogPw>
    10.706

> <r_qp_QPlogPo/w>
     2.779

> <r_qp_QPlogS>
    -4.164

> <r_qp_CIQPlogS>
    -4.074

> <r_qp_QPlogHERG>
    -6.148

> <r_qp_QPPCaco>
   198.008

> <r_qp_QPlogBB>
    -1.880

> <r_qp_QPPMDCK>
    85.931

> <r_qp_QPlogKp>
    -2.775

> <r_qp_IP(eV)>
     9.114

> <r_qp_EA(eV)>
    -0.148

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.042

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    84.326

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.095

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.035969

$$$$
JFA_UY_067_1
                    3D
 Structure written by MMmdl.
 38 39  0  0  1  0            999 V2000
    1.1070    0.1760    0.2730 C   0  0  0  0  0  0
    2.1180    0.2610    0.6660 H   0  0  0  0  0  0
    0.2480    1.2840    0.2800 C   0  0  0  0  0  0
    0.7170    2.6110    0.8070 C   0  0  0  0  0  0
    1.3260    3.4080   -0.2380 N   0  0  0  0  0  0
    1.3740    3.0120   -1.1680 H   0  0  0  0  0  0
    1.4510    2.4710    1.6100 H   0  0  0  0  0  0
   -0.1200    3.1750    1.2340 H   0  0  0  0  0  0
   -1.0420    1.1460   -0.2550 C   0  0  0  0  0  0
   -1.7210    1.9960   -0.2770 H   0  0  0  0  0  0
   -1.4690   -0.0800   -0.7680 C   0  0  0  0  0  0
   -2.4710   -0.1790   -1.1780 H   0  0  0  0  0  0
   -0.6100   -1.1770   -0.7590 C   0  0  0  0  0  0
   -0.9420   -2.1310   -1.1590 H   0  0  0  0  0  0
    0.6780   -1.0500   -0.2410 C   0  0  0  0  0  0
    1.3490   -1.9050   -0.2390 H   0  0  0  0  0  0
    1.8630    4.6560   -0.1510 C   0  0  0  0  0  0
    1.8280    5.2490    1.0790 N   0  0  0  0  0  0
    2.3710    6.5720    1.2860 C   0  0  0  0  0  0
    2.1480    7.0460    2.6960 C   0  0  0  0  0  0
    1.9060    7.2600    0.5700 H   0  0  0  0  0  0
    3.4410    6.5480    1.0500 H   0  0  0  0  0  0
    1.4220    4.7670    1.8660 H   0  0  0  0  0  0
    2.3440    5.1910   -1.1470 O   0  0  0  0  0  0
    0.9700    7.7210    3.0430 C   0  0  0  0  0  0
    0.2120    7.9180    2.2880 H   0  0  0  0  0  0
    0.7520    8.1520    4.3560 C   0  0  0  0  0  0
   -0.1740    8.6750    4.5720 H   0  0  0  0  0  0
    1.7070    7.9070    5.3440 C   0  0  0  0  0  0
    1.6200    8.2770    6.6590 O   0  0  0  0  0  0
    0.4660    9.0130    7.0440 C   0  0  0  0  0  0
    0.5580    9.2450    8.1100 H   0  0  0  0  0  0
   -0.4440    8.4180    6.9110 H   0  0  0  0  0  0
    0.4020    9.9620    6.5010 H   0  0  0  0  0  0
    2.8750    7.2190    5.0050 C   0  0  0  0  0  0
    3.6220    7.0180    5.7690 H   0  0  0  0  0  0
    3.0960    6.7880    3.6940 C   0  0  0  0  0  0
    4.0120    6.2520    3.4580 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  9  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
  5 17  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  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 24  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
 20 25  2  0  0  0
 20 37  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  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  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
546

> <s_m_entry_name>
CamMedNP_druglike.547

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   270.330

> <r_qp_dipole>
     6.144

> <r_qp_SASA>
   580.612

> <r_qp_FOSA>
   160.878

> <r_qp_FISA>
    67.992

> <r_qp_PISA>
   351.742

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   968.835

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0389640

> <r_qp_ACxDN^.5/SA>
   0.0066980

> <r_qp_glob>
   0.8155400

> <r_qp_QPpolrz>
    32.767

> <r_qp_QPlogPC16>
    10.522

> <r_qp_QPlogPoct>
    15.335

> <r_qp_QPlogPw>
    11.344

> <r_qp_QPlogPo/w>
     3.290

> <r_qp_QPlogS>
    -3.563

> <r_qp_CIQPlogS>
    -3.558

> <r_qp_QPlogHERG>
    -4.820

> <r_qp_QPPCaco>
  1111.537

> <r_qp_QPlogBB>
    -0.419

> <r_qp_QPPMDCK>
  1185.453

> <r_qp_QPlogKp>
    -1.053

> <r_qp_IP(eV)>
     9.152

> <r_qp_EA(eV)>
     0.124

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.082

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    38.343

> <r_qp_PSA>
    59.598

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
6.535127

$$$$
AN_UY_205
                    3D
 Structure written by MMmdl.
 29 31  0  0  1  0            999 V2000
    1.8580    0.6470   -0.5200 C   0  0  0  0  0  0
    0.8230    1.4290   -1.0340 C   0  0  0  0  0  0
    1.0560    2.3570   -1.5460 H   0  0  0  0  0  0
   -0.4930    0.9990   -0.8800 C   0  0  0  0  0  0
   -1.5410    1.7270   -1.3640 O   0  0  0  0  0  0
   -1.1980    2.5280   -1.7950 H   0  0  0  0  0  0
   -0.7840   -0.1940   -0.2220 C   0  0  0  0  0  0
   -1.8160   -0.5150   -0.1100 H   0  0  0  0  0  0
    0.2530   -0.9730    0.2910 C   0  0  0  0  0  0
    0.0260   -1.9040    0.8050 H   0  0  0  0  0  0
    1.5750   -0.5470    0.1400 C   0  0  0  0  0  0
    2.6850   -1.3480    0.6720 C   0  0  0  0  0  0
    2.4650   -2.4010    1.2600 O   0  0  0  0  0  0
    4.0560   -0.8150    0.4670 C   0  0  0  0  0  0
    5.2590   -1.5280    0.9320 C   0  0  0  0  0  0
    4.1650    0.3450   -0.1950 C   0  0  0  0  0  0
    5.1080    0.8260   -0.4260 H   0  0  0  0  0  0
    3.1370    1.1080   -0.6960 O   0  0  0  0  0  0
    5.4510   -2.8790    0.6090 C   0  0  0  0  0  0
    4.7130   -3.4170    0.0170 H   0  0  0  0  0  0
    6.5900   -3.5600    1.0450 C   0  0  0  0  0  0
    6.7310   -4.6060    0.7910 H   0  0  0  0  0  0
    7.5410   -2.8940    1.8090 C   0  0  0  0  0  0
    8.6380   -3.5970    2.2140 O   0  0  0  0  0  0
    9.2080   -3.0140    2.7410 H   0  0  0  0  0  0
    7.3710   -1.5560    2.1480 C   0  0  0  0  0  0
    8.1040   -1.0280    2.7500 H   0  0  0  0  0  0
    6.2300   -0.8760    1.7110 C   0  0  0  0  0  0
    6.1030    0.1670    1.9940 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 19  2  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 18  1  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
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
M  END
> <s_m_entry_id>
547

> <s_m_entry_name>
CamMedNP_druglike.548

> <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>
   254.242

> <r_qp_dipole>
     5.497

> <r_qp_SASA>
   467.275

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   147.072

> <r_qp_PISA>
   320.204

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   783.284

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0385840

> <r_qp_ACxDN^.5/SA>
   0.0121060

> <r_qp_glob>
   0.8794370

> <r_qp_QPpolrz>
    26.325

> <r_qp_QPlogPC16>
     9.261

> <r_qp_QPlogPoct>
    14.320

> <r_qp_QPlogPw>
    10.229

> <r_qp_QPlogPo/w>
     1.752

> <r_qp_QPlogS>
    -2.896

> <r_qp_CIQPlogS>
    -3.710

> <r_qp_QPlogHERG>
    -5.010

> <r_qp_QPPCaco>
   399.225

> <r_qp_QPlogBB>
    -0.885

> <r_qp_QPPMDCK>
   183.364

> <r_qp_QPlogKp>
    -2.814

> <r_qp_IP(eV)>
     8.945

> <r_qp_EA(eV)>
     0.599

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.150

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.758

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.724

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.495491

$$$$
OTH_SA_011
                    3D
 Structure written by MMmdl.
 29 31  0  0  1  0            999 V2000
    1.4140    0.5770   -0.4660 C   0  0  0  0  0  0
    0.3050    1.3230   -0.8670 C   0  0  0  0  0  0
    0.4490    2.3090   -1.2960 H   0  0  0  0  0  0
   -0.9690    0.7820   -0.7070 C   0  0  0  0  0  0
   -2.0860    1.4710   -1.0830 O   0  0  0  0  0  0
   -1.8200    2.3310   -1.4470 H   0  0  0  0  0  0
   -1.1450   -0.4850   -0.1560 C   0  0  0  0  0  0
   -2.1460   -0.8920   -0.0390 H   0  0  0  0  0  0
   -0.0340   -1.2280    0.2430 C   0  0  0  0  0  0
   -0.1720   -2.2170    0.6740 H   0  0  0  0  0  0
    1.2470   -0.6910    0.0860 C   0  0  0  0  0  0
    2.4330   -1.4510    0.5010 C   0  0  0  0  0  0
    2.3160   -2.5710    0.9860 O   0  0  0  0  0  0
    3.7520   -0.7950    0.3060 C   0  0  0  0  0  0
    5.0210   -1.4500    0.6680 C   0  0  0  0  0  0
    3.7480    0.4250   -0.2460 C   0  0  0  0  0  0
    4.6440    0.9980   -0.4590 H   0  0  0  0  0  0
    2.6490    1.1480   -0.6420 O   0  0  0  0  0  0
    5.3010   -2.7520    0.2220 C   0  0  0  0  0  0
    4.5810   -3.2910   -0.3910 H   0  0  0  0  0  0
    6.5030   -3.3810    0.5590 C   0  0  0  0  0  0
    6.6910   -4.3880    0.2000 H   0  0  0  0  0  0
    7.4300   -2.7080    1.3480 C   0  0  0  0  0  0
    8.6160   -3.2820    1.7010 O   0  0  0  0  0  0
    8.6560   -4.1750    1.3220 H   0  0  0  0  0  0
    7.1720   -1.4210    1.8050 C   0  0  0  0  0  0
    7.9010   -0.9080    2.4260 H   0  0  0  0  0  0
    5.9700   -0.7940    1.4690 C   0  0  0  0  0  0
    5.7800    0.2080    1.8480 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 19  2  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 18  1  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
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
M  END
> <s_m_entry_id>
548

> <s_m_entry_name>
CamMedNP_druglike.549

> <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>
   254.242

> <r_qp_dipole>
     3.990

> <r_qp_SASA>
   467.238

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   147.044

> <r_qp_PISA>
   320.194

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   783.202

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0203290

> <r_qp_ACxDN^.5/SA>
   0.0121070

> <r_qp_glob>
   0.8794470

> <r_qp_QPpolrz>
    26.321

> <r_qp_QPlogPC16>
     9.260

> <r_qp_QPlogPoct>
    14.068

> <r_qp_QPlogPw>
    10.229

> <r_qp_QPlogPo/w>
     1.751

> <r_qp_QPlogS>
    -2.896

> <r_qp_CIQPlogS>
    -3.710

> <r_qp_QPlogHERG>
    -5.010

> <r_qp_QPPCaco>
   399.465

> <r_qp_QPlogBB>
    -0.885

> <r_qp_QPPMDCK>
   183.483

> <r_qp_QPlogKp>
    -2.814

> <r_qp_IP(eV)>
     8.933

> <r_qp_EA(eV)>
     0.603

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.150

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.761

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.704

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.496731

$$$$
AN_UY_183
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.2520    0.7450   -0.0660 C   0  0  0  0  0  0
    0.0100    1.3790   -0.1400 C   0  0  0  0  0  0
   -0.0590    2.4540   -0.2840 H   0  0  0  0  0  0
   -1.1490    0.6200   -0.0270 C   0  0  0  0  0  0
   -2.3430    1.2740   -0.1040 O   0  0  0  0  0  0
   -3.0620    0.6280   -0.0100 H   0  0  0  0  0  0
   -1.0860   -0.7590    0.1590 C   0  0  0  0  0  0
   -1.9880   -1.3590    0.2480 H   0  0  0  0  0  0
    0.1610   -1.3850    0.2320 C   0  0  0  0  0  0
    0.2180   -2.4610    0.3760 H   0  0  0  0  0  0
    1.3320   -0.6310    0.1190 C   0  0  0  0  0  0
    2.5140   -1.3180    0.2000 O   0  0  0  0  0  0
    3.6870   -0.6100    0.0940 C   0  0  0  0  0  0
    3.7600    0.7730   -0.0940 C   0  0  0  0  0  0
    2.4940    1.5160   -0.1820 C   0  0  0  0  0  0
    2.4310    2.7290   -0.3450 O   0  0  0  0  0  0
    4.8550   -1.3740    0.1860 C   0  0  0  0  0  0
    4.7940   -2.4500    0.3310 H   0  0  0  0  0  0
    6.1020   -0.7600    0.0910 C   0  0  0  0  0  0
    7.0090   -1.3550    0.1620 H   0  0  0  0  0  0
    6.1830    0.6190   -0.0960 C   0  0  0  0  0  0
    7.1640    1.0810   -0.1680 H   0  0  0  0  0  0
    5.0160    1.3840   -0.1880 C   0  0  0  0  0  0
    5.1270    2.7330   -0.3720 O   0  0  0  0  0  0
    6.0620    2.9890   -0.4150 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>
549

> <s_m_entry_name>
CamMedNP_druglike.550

> <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>
     4.769

> <r_qp_SASA>
   420.876

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   138.284

> <r_qp_PISA>
   282.592

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   690.072

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0329530

> <r_qp_ACxDN^.5/SA>
   0.0071280

> <r_qp_glob>
   0.8973060

> <r_qp_QPpolrz>
    22.877

> <r_qp_QPlogPC16>
     7.887

> <r_qp_QPlogPoct>
    11.000

> <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>
   483.675

> <r_qp_QPlogBB>
    -0.702

> <r_qp_QPPMDCK>
   225.626

> <r_qp_QPlogKp>
    -2.881

> <r_qp_IP(eV)>
     8.920

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.142

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.102

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.168

> <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>
0.742064

$$$$
BNG_UY_086
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.2520    0.7450   -0.0660 C   0  0  0  0  0  0
    0.0100    1.3790   -0.1400 C   0  0  0  0  0  0
   -0.0590    2.4540   -0.2840 H   0  0  0  0  0  0
   -1.1490    0.6200   -0.0270 C   0  0  0  0  0  0
   -2.3430    1.2740   -0.1040 O   0  0  0  0  0  0
   -3.0620    0.6280   -0.0100 H   0  0  0  0  0  0
   -1.0860   -0.7590    0.1590 C   0  0  0  0  0  0
   -1.9880   -1.3590    0.2480 H   0  0  0  0  0  0
    0.1610   -1.3850    0.2320 C   0  0  0  0  0  0
    0.2180   -2.4610    0.3760 H   0  0  0  0  0  0
    1.3320   -0.6310    0.1190 C   0  0  0  0  0  0
    2.5140   -1.3180    0.2000 O   0  0  0  0  0  0
    3.6870   -0.6100    0.0940 C   0  0  0  0  0  0
    3.7600    0.7730   -0.0940 C   0  0  0  0  0  0
    2.4940    1.5160   -0.1820 C   0  0  0  0  0  0
    2.4310    2.7290   -0.3450 O   0  0  0  0  0  0
    4.8550   -1.3740    0.1860 C   0  0  0  0  0  0
    4.7940   -2.4500    0.3310 H   0  0  0  0  0  0
    6.1020   -0.7600    0.0910 C   0  0  0  0  0  0
    7.0090   -1.3550    0.1620 H   0  0  0  0  0  0
    6.1830    0.6190   -0.0960 C   0  0  0  0  0  0
    7.1640    1.0810   -0.1680 H   0  0  0  0  0  0
    5.0160    1.3840   -0.1880 C   0  0  0  0  0  0
    5.1270    2.7330   -0.3720 O   0  0  0  0  0  0
    6.0620    2.9890   -0.4150 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>
550

> <s_m_entry_name>
CamMedNP_druglike.551

> <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>
     4.769

> <r_qp_SASA>
   420.876

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   138.284

> <r_qp_PISA>
   282.592

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   690.072

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0329530

> <r_qp_ACxDN^.5/SA>
   0.0071280

> <r_qp_glob>
   0.8973060

> <r_qp_QPpolrz>
    22.877

> <r_qp_QPlogPC16>
     7.887

> <r_qp_QPlogPoct>
    11.000

> <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>
   483.675

> <r_qp_QPlogBB>
    -0.702

> <r_qp_QPPMDCK>
   225.626

> <r_qp_QPlogKp>
    -2.881

> <r_qp_IP(eV)>
     8.920

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.142

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.102

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.168

> <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>
0.742064

$$$$
AN_UY_039
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.4780    0.7820    0.5860 C   0  0  0  0  0  0
    0.2410    1.4120    0.7640 C   0  0  0  0  0  0
    0.1750    2.4980    0.8010 H   0  0  0  0  0  0
   -0.9170    0.6450    0.8940 C   0  0  0  0  0  0
   -1.8780    1.1340    1.0320 H   0  0  0  0  0  0
   -0.8410   -0.7470    0.8480 C   0  0  0  0  0  0
   -1.7530   -1.3290    0.9520 H   0  0  0  0  0  0
    0.3980   -1.3650    0.6710 C   0  0  0  0  0  0
    0.4840   -2.7300    0.6240 O   0  0  0  0  0  0
   -0.4030   -3.1120    0.7300 H   0  0  0  0  0  0
    1.5650   -0.6040    0.5390 C   0  0  0  0  0  0
    2.7480   -1.2760    0.3670 O   0  0  0  0  0  0
    3.9050   -0.5480    0.2360 C   0  0  0  0  0  0
    3.9680    0.8470    0.2640 C   0  0  0  0  0  0
    2.7050    1.5780    0.4480 C   0  0  0  0  0  0
    2.6310    2.8000    0.4890 O   0  0  0  0  0  0
    5.0680   -1.3050    0.0640 C   0  0  0  0  0  0
    5.0120   -2.3910    0.0430 H   0  0  0  0  0  0
    6.3000   -0.6720   -0.0800 C   0  0  0  0  0  0
    7.2030   -1.2630   -0.2130 H   0  0  0  0  0  0
    6.3730    0.7190   -0.0520 C   0  0  0  0  0  0
    7.3430    1.1950   -0.1660 H   0  0  0  0  0  0
    5.2100    1.4780    0.1190 C   0  0  0  0  0  0
    5.3150    2.8400    0.1410 O   0  0  0  0  0  0
    6.2410    3.1080    0.0270 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 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>
551

> <s_m_entry_name>
CamMedNP_druglike.553

> <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>
     2.786

> <r_qp_SASA>
   421.143

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   135.027

> <r_qp_PISA>
   286.116

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   691.906

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0112160

> <r_qp_ACxDN^.5/SA>
   0.0071230

> <r_qp_glob>
   0.8983250

> <r_qp_QPpolrz>
    22.984

> <r_qp_QPlogPC16>
     7.916

> <r_qp_QPlogPoct>
    10.732

> <r_qp_QPlogPw>
     7.576

> <r_qp_QPlogPo/w>
     1.765

> <r_qp_QPlogS>
    -2.601

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.542

> <r_qp_QPPCaco>
   519.324

> <r_qp_QPlogBB>
    -0.673

> <r_qp_QPPMDCK>
   243.653

> <r_qp_QPlogKp>
    -2.808

> <r_qp_IP(eV)>
     8.948

> <r_qp_EA(eV)>
     0.665

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.137

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.880

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.335

> <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>
0.867501

$$$$
AN_UY_152
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.2270    0.7240   -0.0770 C   0  0  0  0  0  0
   -0.0150    1.3630   -0.1600 C   0  0  0  0  0  0
   -0.0730    2.4380   -0.3150 H   0  0  0  0  0  0
   -1.1890    0.6180   -0.0440 C   0  0  0  0  0  0
   -2.1540    1.1130   -0.1090 H   0  0  0  0  0  0
   -1.1230   -0.7620    0.1540 C   0  0  0  0  0  0
   -2.0470   -1.3270    0.2420 H   0  0  0  0  0  0
    0.1210   -1.3890    0.2360 C   0  0  0  0  0  0
    0.1970   -2.7420    0.4310 O   0  0  0  0  0  0
   -0.7010   -3.1090    0.4900 H   0  0  0  0  0  0
    1.3040   -0.6500    0.1210 C   0  0  0  0  0  0
    2.4910   -1.3300    0.2110 O   0  0  0  0  0  0
    3.6640   -0.6230    0.1010 C   0  0  0  0  0  0
    3.7380    0.7580   -0.0990 C   0  0  0  0  0  0
    2.4700    1.4960   -0.1970 C   0  0  0  0  0  0
    2.4060    2.7070   -0.3720 O   0  0  0  0  0  0
    4.8310   -1.3870    0.2030 C   0  0  0  0  0  0
    4.7650   -2.4610    0.3580 H   0  0  0  0  0  0
    6.0780   -0.7760    0.1060 C   0  0  0  0  0  0
    6.9840   -1.3720    0.1860 H   0  0  0  0  0  0
    6.1620    0.6020   -0.0930 C   0  0  0  0  0  0
    7.1450    1.0610   -0.1660 H   0  0  0  0  0  0
    4.9960    1.3660   -0.1960 C   0  0  0  0  0  0
    5.1120    2.7140   -0.3910 O   0  0  0  0  0  0
    6.0480    2.9670   -0.4340 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 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>
552

> <s_m_entry_name>
CamMedNP_druglike.554

> <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>
     2.801

> <r_qp_SASA>
   421.132

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   135.028

> <r_qp_PISA>
   286.104

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   691.912

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0113410

> <r_qp_ACxDN^.5/SA>
   0.0071240

> <r_qp_glob>
   0.8983540

> <r_qp_QPpolrz>
    22.984

> <r_qp_QPlogPC16>
     7.916

> <r_qp_QPlogPoct>
    10.734

> <r_qp_QPlogPw>
     7.576

> <r_qp_QPlogPo/w>
     1.765

> <r_qp_QPlogS>
    -2.600

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.541

> <r_qp_QPPCaco>
   519.309

> <r_qp_QPlogBB>
    -0.673

> <r_qp_QPPMDCK>
   243.646

> <r_qp_QPlogKp>
    -2.808

> <r_qp_IP(eV)>
     8.950

> <r_qp_EA(eV)>
     0.669

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.137

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.879

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.337

> <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>
0.867748

$$$$
JDW_UD_030
                    3D
 Structure written by MMmdl.
 25 27  0  0  1  0            999 V2000
    1.6640    0.5500    0.2270 C   0  0  0  0  0  0
    0.4860    0.9870    0.8380 C   0  0  0  0  0  0
   -0.6670    0.2090    0.7410 C   0  0  0  0  0  0
   -0.6420   -0.9980    0.0390 C   0  0  0  0  0  0
    0.5420   -1.4230   -0.5670 C   0  0  0  0  0  0
    1.7050   -0.6530   -0.4780 C   0  0  0  0  0  0
    0.4620    1.9260    1.3860 H   0  0  0  0  0  0
   -1.5880    0.5440    1.2140 H   0  0  0  0  0  0
   -1.5520   -1.5890   -0.0250 H   0  0  0  0  0  0
    0.5760   -2.6030   -1.2570 O   0  0  0  0  0  0
   -0.3020   -3.0170   -1.2280 H   0  0  0  0  0  0
    2.8370   -1.1300   -1.0970 O   0  0  0  0  0  0
    3.9880   -0.3860   -1.0190 C   0  0  0  0  0  0
    4.0750    0.8280   -0.3470 C   0  0  0  0  0  0
    2.8830    1.3470    0.3150 C   0  0  0  0  0  0
    5.1190   -0.8970   -1.6580 C   0  0  0  0  0  0
    6.3260   -0.1920   -1.6200 C   0  0  0  0  0  0
    6.4070    1.0280   -0.9430 C   0  0  0  0  0  0
    7.3440    1.5780   -0.9120 H   0  0  0  0  0  0
    5.2790    1.5340   -0.3070 C   0  0  0  0  0  0
    5.0630   -1.8460   -2.1880 H   0  0  0  0  0  0
    7.2050   -0.5930   -2.1190 H   0  0  0  0  0  0
    5.3900    2.7320    0.3480 O   0  0  0  0  0  0
    2.9470    2.4190    0.9130 O   0  0  0  0  0  0
    4.5010    2.9310    0.7340 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 12  1  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 24  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 23  1  0  0  0
 23 25  1  0  0  0
M  END
> <s_m_entry_id>
553

> <s_m_entry_name>
CamMedNP_druglike.555

> <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>
     5.240

> <r_qp_SASA>
   420.576

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   132.845

> <r_qp_PISA>
   287.731

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   690.350

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0397680

> <r_qp_ACxDN^.5/SA>
   0.0071330

> <r_qp_glob>
   0.8981870

> <r_qp_QPpolrz>
    22.937

> <r_qp_QPlogPC16>
     7.895

> <r_qp_QPlogPoct>
    11.098

> <r_qp_QPlogPw>
     7.570

> <r_qp_QPlogPo/w>
     1.772

> <r_qp_QPlogS>
    -2.591

> <r_qp_CIQPlogS>
    -3.483

> <r_qp_QPlogHERG>
    -4.552

> <r_qp_QPPCaco>
   544.668

> <r_qp_QPlogBB>
    -0.655

> <r_qp_QPPMDCK>
   256.531

> <r_qp_QPlogKp>
    -2.762

> <r_qp_IP(eV)>
     8.995

> <r_qp_EA(eV)>
     1.025

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.141

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.292

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.365

> <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>
0.986193

$$$$
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>
554

> <s_m_entry_name>
CamMedNP_druglike.556

> <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

$$$$
LBS_UY_294
                    3D
 Structure written by MMmdl.
 24 24  0  0  1  0            999 V2000
    1.0190    0.9090   -0.1500 C   0  0  0  0  0  0
    1.8710    1.5800   -0.2330 H   0  0  0  0  0  0
   -0.2570    1.4610   -0.0320 C   0  0  0  0  0  0
   -0.3640    2.5420   -0.0120 H   0  0  0  0  0  0
   -1.3680    0.6220    0.0500 C   0  0  0  0  0  0
   -2.6210    1.1670    0.1670 O   0  0  0  0  0  0
   -2.5340    2.1320    0.2040 H   0  0  0  0  0  0
   -1.2250   -0.7710    0.0090 C   0  0  0  0  0  0
   -2.3810   -1.5030    0.0910 O   0  0  0  0  0  0
   -2.2680   -2.9190    0.0560 C   0  0  0  0  0  0
   -3.2770   -3.3360    0.1340 H   0  0  0  0  0  0
   -1.6890   -3.2900    0.9080 H   0  0  0  0  0  0
   -1.8400   -3.2580   -0.8930 H   0  0  0  0  0  0
    0.0620   -1.3120   -0.1100 C   0  0  0  0  0  0
    0.2100   -2.3880   -0.1450 H   0  0  0  0  0  0
    1.1920   -0.4800   -0.1760 C   0  0  0  0  0  0
    2.5160   -1.0970   -0.3270 C   0  0  0  0  0  0
    2.5560   -1.9940   -0.9410 H   0  0  0  0  0  0
    3.6220   -0.6290    0.2610 C   0  0  0  0  0  0
    3.6290    0.2440    0.9020 H   0  0  0  0  0  0
    4.8970   -1.3190    0.0590 C   0  0  0  0  0  0
    5.1020   -2.3190   -0.6070 O   0  0  0  0  0  0
    5.8730   -0.6820    0.7330 O   0  0  0  0  0  0
    6.6850   -1.1980    0.5490 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 16  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 14  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  2  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  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
555

> <s_m_entry_name>
CamMedNP_druglike.557

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <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>
     2.010

> <r_qp_SASA>
   414.366

> <r_qp_FOSA>
   120.867

> <r_qp_FISA>
   165.018

> <r_qp_PISA>
   128.481

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   662.813

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0060970

> <r_qp_ACxDN^.5/SA>
   0.0119450

> <r_qp_glob>
   0.8872400

> <r_qp_QPpolrz>
    18.388

> <r_qp_QPlogPC16>
     6.848

> <r_qp_QPlogPoct>
    10.540

> <r_qp_QPlogPw>
     7.986

> <r_qp_QPlogPo/w>
     1.369

> <r_qp_QPlogS>
    -1.814

> <r_qp_CIQPlogS>
    -2.146

> <r_qp_QPlogHERG>
    -2.162

> <r_qp_QPPCaco>
    68.333

> <r_qp_QPlogBB>
    -1.135

> <r_qp_QPPMDCK>
    34.607

> <r_qp_QPlogKp>
    -3.628

> <r_qp_IP(eV)>
     8.913

> <r_qp_EA(eV)>
     0.658

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.619

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.797

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.037

> <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>
0.702067

$$$$
ZTF_UY_176_1
                    3D
 Structure written by MMmdl.
 24 24  0  0  1  0            999 V2000
    1.1270    0.7670    0.3120 C   0  0  0  0  0  0
    2.3690    1.5510    0.3620 C   0  0  0  0  0  0
    2.4460    2.3570   -0.3660 H   0  0  0  0  0  0
    3.3600    1.3440    1.2360 C   0  0  0  0  0  0
    3.3300    0.5750    1.9980 H   0  0  0  0  0  0
   -0.0540    1.4030   -0.0960 C   0  0  0  0  0  0
   -0.0520    2.4650   -0.3380 H   0  0  0  0  0  0
   -1.2610    0.6960   -0.1960 C   0  0  0  0  0  0
   -2.1440    1.2440   -0.5120 H   0  0  0  0  0  0
   -1.3090   -0.6670    0.1000 C   0  0  0  0  0  0
   -2.4320   -1.4510    0.0330 O   0  0  0  0  0  0
   -3.6430   -0.8260   -0.3710 C   0  0  0  0  0  0
   -4.4290   -1.5880   -0.3700 H   0  0  0  0  0  0
   -3.5640   -0.4320   -1.3900 H   0  0  0  0  0  0
   -3.9380   -0.0430    0.3350 H   0  0  0  0  0  0
   -0.1240   -1.3050    0.4940 C   0  0  0  0  0  0
   -0.1530   -2.6460    0.7790 O   0  0  0  0  0  0
    0.7360   -2.9420    1.0310 H   0  0  0  0  0  0
    1.0840   -0.6020    0.5950 C   0  0  0  0  0  0
    1.9910   -1.1270    0.8810 H   0  0  0  0  0  0
    4.5540    2.1950    1.1980 C   0  0  0  0  0  0
    4.7760    3.1260    0.4420 O   0  0  0  0  0  0
    5.4280    1.8060    2.1450 O   0  0  0  0  0  0
    6.1900    2.4150    2.0540 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  4  2  0  0  0
  4  5  1  0  0  0
  4 21  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 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 19  2  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
556

> <s_m_entry_name>
CamMedNP_druglike.558

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <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>
     1.113

> <r_qp_SASA>
   419.165

> <r_qp_FOSA>
   120.772

> <r_qp_FISA>
   169.371

> <r_qp_PISA>
   129.022

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   665.572

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0018620

> <r_qp_ACxDN^.5/SA>
   0.0118090

> <r_qp_glob>
   0.8795160

> <r_qp_QPpolrz>
    18.504

> <r_qp_QPlogPC16>
     6.850

> <r_qp_QPlogPoct>
    10.527

> <r_qp_QPlogPw>
     8.031

> <r_qp_QPlogPo/w>
     1.351

> <r_qp_QPlogS>
    -1.891

> <r_qp_CIQPlogS>
    -2.146

> <r_qp_QPlogHERG>
    -2.289

> <r_qp_QPPCaco>
    62.138

> <r_qp_QPlogBB>
    -1.198

> <r_qp_QPPMDCK>
    31.228

> <r_qp_QPlogKp>
    -3.706

> <r_qp_IP(eV)>
     8.893

> <r_qp_EA(eV)>
     0.690

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.617

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    66.956

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.059

> <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>
0.490689

$$$$
BNG_UY_118
                    3D
 Structure written by MMmdl.
 22 22  0  0  1  0            999 V2000
    1.1370    0.6910   -0.0420 C   0  0  0  0  0  0
    2.4010    1.4220    0.1150 C   0  0  0  0  0  0
    2.6250    2.1470   -0.6660 H   0  0  0  0  0  0
    3.2460    1.2660    1.1410 C   0  0  0  0  0  0
    3.0680    0.5800    1.9590 H   0  0  0  0  0  0
    0.0690    1.3290   -0.6900 C   0  0  0  0  0  0
    0.1710    2.3560   -1.0390 H   0  0  0  0  0  0
   -1.1480    0.6700   -0.8950 C   0  0  0  0  0  0
   -1.9550    1.1990   -1.3950 H   0  0  0  0  0  0
   -1.3040   -0.6450   -0.4600 C   0  0  0  0  0  0
   -2.4900   -1.2950   -0.6580 O   0  0  0  0  0  0
   -3.1090   -0.6910   -1.1010 H   0  0  0  0  0  0
   -0.2460   -1.2980    0.1720 C   0  0  0  0  0  0
    0.9720   -0.6360    0.3770 C   0  0  0  0  0  0
    1.7920   -1.1700    0.8540 H   0  0  0  0  0  0
    4.4720    2.0670    1.1940 C   0  0  0  0  0  0
    5.1750    1.7620    2.3000 O   0  0  0  0  0  0
    5.9710    2.3330    2.2630 H   0  0  0  0  0  0
    4.8470    2.8990    0.3850 O   0  0  0  0  0  0
   -0.4000   -2.6880    0.6240 C   0  0  0  0  0  0
   -1.3690   -3.1790    0.4380 H   0  0  0  0  0  0
    0.5100   -3.2880    1.1870 O   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 13  1  0  0  0
 11 12  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 19  2  0  0  0
 17 18  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
M  END
> <s_m_entry_id>
557

> <s_m_entry_name>
CamMedNP_druglike.559

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   192.171

> <r_qp_dipole>
     5.123

> <r_qp_SASA>
   409.632

> <r_qp_FOSA>
    42.675

> <r_qp_FISA>
   233.452

> <r_qp_PISA>
   133.506

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   650.561

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0403380

> <r_qp_ACxDN^.5/SA>
   0.0091540

> <r_qp_glob>
   0.8864000

> <r_qp_QPpolrz>
    17.946

> <r_qp_QPlogPC16>
     7.002

> <r_qp_QPlogPoct>
     9.880

> <r_qp_QPlogPw>
     7.256

> <r_qp_QPlogPo/w>
     0.876

> <r_qp_QPlogS>
    -1.716

> <r_qp_CIQPlogS>
    -2.047

> <r_qp_QPlogHERG>
    -2.199

> <r_qp_QPPCaco>
    15.335

> <r_qp_QPlogBB>
    -1.719

> <r_qp_QPPMDCK>
     6.882

> <r_qp_QPlogKp>
    -4.872

> <r_qp_IP(eV)>
     9.474

> <r_qp_EA(eV)>
     0.900

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.658

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    53.293

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   107.940

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
14

> <r_qp_Jm>
0.049693

$$$$
AN_UY_135
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    1.3400    0.8410   -0.2960 C   0  0  1  0  0  0
    1.8710    1.0900   -1.7260 C   0  0  0  0  0  0
    2.7630    0.4870   -1.9340 H   0  0  0  0  0  0
    2.1540    2.1370   -1.8750 H   0  0  0  0  0  0
    1.1310    0.8390   -2.4930 H   0  0  0  0  0  0
   -0.0520    1.5410   -0.0430 C   0  0  2  0  0  0
   -0.2540    1.4360    1.0320 H   0  0  0  0  0  0
   -1.2310    0.8600   -0.7880 C   0  0  1  0  0  0
   -1.0530    0.9600   -1.8670 H   0  0  0  0  0  0
   -1.2820   -0.6440   -0.4750 C   0  0  0  0  0  0
   -2.0880   -1.1150   -1.0500 H   0  0  0  0  0  0
   -1.5100   -0.8110    0.5850 H   0  0  0  0  0  0
    0.0340   -1.3310   -0.8100 C   0  0  0  0  0  0
    0.2090   -1.2970   -1.8920 H   0  0  0  0  0  0
   -0.0450   -2.3930   -0.5460 H   0  0  0  0  0  0
    1.1910   -0.6730   -0.0960 C   0  0  0  0  0  0
    2.0170   -1.4160    0.6540 C   0  0  0  0  0  0
    1.8760   -2.4800    0.8020 H   0  0  0  0  0  0
    3.2180   -0.8360    1.2800 C   0  0  0  0  0  0
    3.9040   -1.5240    2.0290 O   0  0  0  0  0  0
    3.6080    0.5660    0.8980 C   0  0  0  0  0  0
    4.2090    0.5300   -0.0160 H   0  0  0  0  0  0
    4.2280    0.9860    1.6980 H   0  0  0  0  0  0
    2.3640    1.4220    0.7270 C   0  0  0  0  0  0
    2.6740    2.4320    0.4350 H   0  0  0  0  0  0
    1.8850    1.5180    1.7110 H   0  0  0  0  0  0
   -0.0390    3.0520   -0.3430 C   0  0  0  0  0  0
    0.2030    3.2360   -1.3940 H   0  0  0  0  0  0
    0.7400    3.5500    0.2440 H   0  0  0  0  0  0
   -1.3720    3.7180   -0.0020 C   0  0  0  0  0  0
   -1.3100    4.7820   -0.2640 H   0  0  0  0  0  0
   -1.4890    3.6850    1.0890 H   0  0  0  0  0  0
   -2.6030    3.0720   -0.7030 C   0  0  1  0  0  0
   -2.5430    3.4110   -2.2000 C   0  0  0  0  0  0
   -3.3200    2.8840   -2.7630 H   0  0  0  0  0  0
   -1.5940    3.1150   -2.6570 H   0  0  0  0  0  0
   -2.6540    4.4880   -2.3620 H   0  0  0  0  0  0
   -2.5980    1.5300   -0.4990 C   0  0  2  0  0  0
   -3.3310    1.0820   -1.1860 H   0  0  0  0  0  0
   -3.9350    3.5210   -0.0010 C   0  0  2  0  0  0
   -5.2800    3.3400   -0.7640 C   0  0  1  0  0  0
   -6.3500    3.4750    0.1900 O   0  0  0  0  0  0
   -7.1860    3.2640   -0.2640 H   0  0  0  0  0  0
   -5.3550    2.3340   -1.1910 H   0  0  0  0  0  0
   -5.5790    4.3980   -1.8280 C   0  0  0  0  0  0
   -6.5960    4.2640   -2.2150 H   0  0  0  0  0  0
   -4.9060    4.3620   -2.6820 H   0  0  0  0  0  0
   -5.5500    5.4080   -1.4040 H   0  0  0  0  0  0
   -3.8500    4.8570    0.4820 O   0  0  0  0  0  0
   -4.6360    4.9630    1.0580 H   0  0  0  0  0  0
   -3.9190    2.5620    1.1980 C   0  0  0  0  0  0
   -4.4360    2.7940    2.2860 O   0  0  0  0  0  0
   -3.1250    1.3130    0.9280 C   0  0  0  0  0  0
   -3.7750    0.4360    0.9840 H   0  0  0  0  0  0
   -2.3330    1.2430    1.6760 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  1 24  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 27  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 38  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  2  0  0  0
 17 18  1  0  0  0
 17 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  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 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
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 33 40  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 53  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 41 45  1  0  0  0
 42 43  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 51 52  2  0  0  0
 51 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
M  END
> <s_m_entry_id>
558

> <s_m_entry_name>
CamMedNP_druglike.560

> <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>
   346.466

> <r_qp_dipole>
     8.356

> <r_qp_SASA>
   568.476

> <r_qp_FOSA>
   385.966

> <r_qp_FISA>
   154.208

> <r_qp_PISA>
    28.302

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1070.324

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0652420

> <r_qp_ACxDN^.5/SA>
   0.0095870

> <r_qp_glob>
   0.8901490

> <r_qp_QPpolrz>
    35.024

> <r_qp_QPlogPC16>
     9.812

> <r_qp_QPlogPoct>
    16.739

> <r_qp_QPlogPw>
     8.500

> <r_qp_QPlogPo/w>
     2.715

> <r_qp_QPlogS>
    -4.205

> <r_qp_CIQPlogS>
    -4.259

> <r_qp_QPlogHERG>
    -3.444

> <r_qp_QPPCaco>
   341.621

> <r_qp_QPlogBB>
    -0.915

> <r_qp_QPPMDCK>
   154.941

> <r_qp_QPlogKp>
    -3.974

> <r_qp_IP(eV)>
    10.289

> <r_qp_EA(eV)>
     0.200

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.371

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.188

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.349

> <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>
13

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.002298

$$$$
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>
559

> <s_m_entry_name>
CamMedNP_druglike.561

> <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

$$$$
BNG_UY_133
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.1110    0.8610   -0.3150 C   0  0  0  0  0  0
   -0.1250    1.4220   -0.6700 C   0  0  0  0  0  0
   -0.2120    2.4880   -0.8700 H   0  0  0  0  0  0
   -1.2560    0.6140   -0.7710 C   0  0  0  0  0  0
   -2.2160    1.0400   -1.0450 H   0  0  0  0  0  0
   -1.1410   -0.7460   -0.5150 C   0  0  0  0  0  0
   -2.2610   -1.5260   -0.6180 O   0  0  0  0  0  0
   -1.9570   -2.4300   -0.4000 H   0  0  0  0  0  0
    0.0820   -1.3270   -0.1580 C   0  0  0  0  0  0
    0.0280   -2.6800    0.0610 O   0  0  0  0  0  0
    1.2470   -3.3170    0.4260 C   0  0  0  0  0  0
    1.0380   -4.3820    0.5640 H   0  0  0  0  0  0
    1.6270   -2.9260    1.3760 H   0  0  0  0  0  0
    1.9940   -3.2240   -0.3690 H   0  0  0  0  0  0
    1.2130   -0.5150   -0.0590 C   0  0  0  0  0  0
    2.1770   -0.9320    0.2150 H   0  0  0  0  0  0
    2.2700    1.7540   -0.2230 C   0  0  0  0  0  0
    2.2560    2.9560   -0.4300 O   0  0  0  0  0  0
    3.4020    1.1100    0.1250 O   0  0  0  0  0  0
    4.0900    1.8080    0.1510 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 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>
560

> <s_m_entry_name>
CamMedNP_druglike.562

> <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>
     4.256

> <r_qp_SASA>
   355.402

> <r_qp_FOSA>
    93.067

> <r_qp_FISA>
   154.861

> <r_qp_PISA>
   107.474

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   557.594

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0324870

> <r_qp_ACxDN^.5/SA>
   0.0139270

> <r_qp_glob>
   0.9218440

> <r_qp_QPpolrz>
    15.261

> <r_qp_QPlogPC16>
     5.825

> <r_qp_QPlogPoct>
     9.855

> <r_qp_QPlogPw>
     8.074

> <r_qp_QPlogPo/w>
     1.045

> <r_qp_QPlogS>
    -1.332

> <r_qp_CIQPlogS>
    -1.690

> <r_qp_QPlogHERG>
    -1.502

> <r_qp_QPPCaco>
    85.301

> <r_qp_QPlogBB>
    -0.832

> <r_qp_QPPMDCK>
    43.982

> <r_qp_QPlogKp>
    -3.707

> <r_qp_IP(eV)>
     9.240

> <r_qp_EA(eV)>
     0.487

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.754

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    67.622

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.012

> <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>
1.989329

$$$$
ZTF_UY_208
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.1170    0.5500    0.2000 C   0  0  0  0  0  0
    2.0500    1.0270    0.4980 H   0  0  0  0  0  0
   -0.0220    1.3300   -0.0380 C   0  0  0  0  0  0
   -1.2110    0.7080   -0.4190 C   0  0  0  0  0  0
   -2.1100    1.2890   -0.6100 H   0  0  0  0  0  0
   -1.2580   -0.6810   -0.5590 C   0  0  0  0  0  0
   -2.1970   -1.1410   -0.8560 H   0  0  0  0  0  0
   -0.1170   -1.4560   -0.3190 C   0  0  0  0  0  0
   -0.2130   -2.8110   -0.4680 O   0  0  0  0  0  0
   -1.1160   -3.0470   -0.7340 H   0  0  0  0  0  0
    1.0840   -0.8460    0.0630 C   0  0  0  0  0  0
    2.2900   -1.4320    0.3370 O   0  0  0  0  0  0
    2.3990   -2.8430    0.2250 C   0  0  0  0  0  0
    3.4300   -3.1140    0.4750 H   0  0  0  0  0  0
    2.2180   -3.1770   -0.8010 H   0  0  0  0  0  0
    1.7490   -3.3510    0.9450 H   0  0  0  0  0  0
    0.0820    2.7810    0.1230 C   0  0  0  0  0  0
    1.0880    3.3890    0.4520 O   0  0  0  0  0  0
   -1.0760    3.4200   -0.1330 O   0  0  0  0  0  0
   -0.8770    4.3700    0.0080 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 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  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
M  END
> <s_m_entry_id>
561

> <s_m_entry_name>
CamMedNP_druglike.563

> <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>
     4.768

> <r_qp_SASA>
   350.226

> <r_qp_FOSA>
    87.909

> <r_qp_FISA>
   140.405

> <r_qp_PISA>
   121.911

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   551.219

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0412460

> <r_qp_ACxDN^.5/SA>
   0.0141330

> <r_qp_glob>
   0.9283240

> <r_qp_QPpolrz>
    15.144

> <r_qp_QPlogPC16>
     5.824

> <r_qp_QPlogPoct>
     9.898

> <r_qp_QPlogPw>
     8.061

> <r_qp_QPlogPo/w>
     1.087

> <r_qp_QPlogS>
    -1.238

> <r_qp_CIQPlogS>
    -1.690

> <r_qp_QPlogHERG>
    -1.466

> <r_qp_QPPCaco>
   116.960

> <r_qp_QPlogBB>
    -0.704

> <r_qp_QPPMDCK>
    61.865

> <r_qp_QPlogKp>
    -3.390

> <r_qp_IP(eV)>
     9.130

> <r_qp_EA(eV)>
     0.476

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.763

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    70.321

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.720

> <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>
4.937366

$$$$
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>
562

> <s_m_entry_name>
CamMedNP_druglike.564

> <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>
563

> <s_m_entry_name>
CamMedNP_druglike.565

> <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

$$$$
JCN_UD_006
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.8090    0.5620   -0.4640 C   0  0  1  0  0  0
    1.7030    1.1020    0.4910 H   0  0  0  0  0  0
    2.9730    1.2470   -1.1890 C   0  0  2  0  0  0
    3.4880    0.6260   -1.9220 H   0  0  0  0  0  0
    3.9950    1.6950   -0.1750 C   0  0  0  0  0  0
    3.4940    2.2330    0.6340 H   0  0  0  0  0  0
    4.7210    2.3550   -0.6560 H   0  0  0  0  0  0
    4.5110    0.8220    0.2330 H   0  0  0  0  0  0
    0.6120    0.9200   -1.3410 C   0  0  1  0  0  0
   -0.7270    0.8860   -0.5700 C   0  0  2  0  0  0
   -0.5670    1.3340    0.4200 H   0  0  0  0  0  0
   -1.3300   -0.5390   -0.4120 C   0  0  2  0  0  0
   -2.0670   -0.4590    0.4040 H   0  0  0  0  0  0
    0.5620    0.3050   -2.2460 H   0  0  0  0  0  0
    0.9300    2.2630   -1.7470 O   0  0  0  0  0  0
   -0.4510   -1.7110   -0.0190 C   0  0  0  0  0  0
   -0.8110   -2.9840   -0.2720 C   0  0  0  0  0  0
   -0.1970   -3.8260    0.0340 H   0  0  0  0  0  0
   -1.7370   -3.2330   -0.7820 H   0  0  0  0  0  0
    0.8260   -1.4480    0.7440 C   0  0  2  0  0  0
    0.5690   -0.5740    1.8320 O   0  0  0  0  0  0
    1.4100   -0.4290    2.2970 H   0  0  0  0  0  0
    1.1690   -2.3860    1.2010 H   0  0  0  0  0  0
    1.9760   -0.9150   -0.1270 C   0  0  0  0  0  0
    2.9090   -1.0290    0.4390 H   0  0  0  0  0  0
    1.9840   -1.4780   -1.0600 H   0  0  0  0  0  0
    2.2790    2.4580   -1.7470 C   0  0  0  0  0  0
    2.8270    3.4700   -2.1540 O   0  0  0  0  0  0
   -1.9400    1.6180   -1.2110 C   0  0  1  0  0  0
   -2.7160    1.6590   -0.4300 H   0  0  0  0  0  0
   -1.7540    3.0540   -1.6770 C   0  0  0  0  0  0
   -1.1270    3.1440   -2.5670 H   0  0  0  0  0  0
   -1.3170    3.6650   -0.8810 H   0  0  0  0  0  0
   -2.7260    3.4900   -1.9330 H   0  0  0  0  0  0
   -2.4390    0.6440   -2.2800 C   0  0  1  0  0  0
   -3.5090    0.7660   -2.4790 H   0  0  0  0  0  0
   -1.7440    0.7950   -3.5110 O   0  0  0  0  0  0
   -2.0270    1.6350   -3.9120 H   0  0  0  0  0  0
   -2.1330   -0.7480   -1.7220 C   0  0  0  0  0  0
   -1.5760   -1.3470   -2.4520 H   0  0  0  0  0  0
   -3.0670   -1.2780   -1.4970 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  1 24  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 27  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 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 39  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 35  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 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
564

> <s_m_entry_name>
CamMedNP_druglike.566

> <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>
   266.336

> <r_qp_dipole>
     4.828

> <r_qp_SASA>
   479.509

> <r_qp_FOSA>
   330.584

> <r_qp_FISA>
   122.084

> <r_qp_PISA>
    26.840

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   859.842

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0271120

> <r_qp_ACxDN^.5/SA>
   0.0188750

> <r_qp_glob>
   0.9119710

> <r_qp_QPpolrz>
    27.229

> <r_qp_QPlogPC16>
     7.980

> <r_qp_QPlogPoct>
    15.313

> <r_qp_QPlogPw>
    10.678

> <r_qp_QPlogPo/w>
     1.212

> <r_qp_QPlogS>
    -2.711

> <r_qp_CIQPlogS>
    -2.134

> <r_qp_QPlogHERG>
    -3.084

> <r_qp_QPPCaco>
   688.932

> <r_qp_QPlogBB>
    -0.536

> <r_qp_QPPMDCK>
   330.703

> <r_qp_QPlogKp>
    -3.483

> <r_qp_IP(eV)>
    10.145

> <r_qp_EA(eV)>
    -0.661

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.234

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.840

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.204

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.17047

$$$$
JCN_UD_007
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.7930    0.6130   -0.3600 C   0  0  1  0  0  0
    1.6800    1.1840    0.5740 H   0  0  0  0  0  0
    2.9260    1.2470   -1.1640 C   0  0  2  0  0  0
    3.2440    0.5960   -1.9880 H   0  0  0  0  0  0
    4.1170    1.6540   -0.3150 C   0  0  0  0  0  0
    3.8280    2.3600    0.4720 H   0  0  0  0  0  0
    4.8770    2.1490   -0.9300 H   0  0  0  0  0  0
    4.5820    0.7840    0.1580 H   0  0  0  0  0  0
    0.6000    0.8920   -1.2660 C   0  0  1  0  0  0
   -0.7450    0.8190   -0.5200 C   0  0  2  0  0  0
   -0.6070    1.2370    0.4850 H   0  0  0  0  0  0
   -1.3080   -0.6240   -0.4340 C   0  0  2  0  0  0
   -2.0110   -0.6330    0.4120 H   0  0  0  0  0  0
    0.6000    0.2350   -2.1460 H   0  0  0  0  0  0
    0.8650    2.2260   -1.7310 O   0  0  0  0  0  0
   -0.3450   -1.7720   -0.1520 C   0  0  0  0  0  0
   -0.5600   -3.0200   -0.6130 C   0  0  0  0  0  0
    0.1220   -3.8360   -0.3890 H   0  0  0  0  0  0
   -1.4270   -3.2810   -1.2100 H   0  0  0  0  0  0
    0.8580   -1.5220    0.7310 C   0  0  2  0  0  0
    0.4670   -0.7530    1.8610 O   0  0  0  0  0  0
    1.2210   -0.7360    2.4740 H   0  0  0  0  0  0
    1.2220   -2.4800    1.1240 H   0  0  0  0  0  0
    2.0210   -0.8560   -0.0160 C   0  0  0  0  0  0
    2.9090   -0.9140    0.6270 H   0  0  0  0  0  0
    2.2570   -1.4280   -0.9230 H   0  0  0  0  0  0
    2.2160    2.4370   -1.7610 C   0  0  0  0  0  0
    2.7450    3.4370   -2.2180 O   0  0  0  0  0  0
   -1.8880    1.6040   -1.2120 C   0  0  2  0  0  0
   -1.5210    2.5340   -1.6580 H   0  0  0  0  0  0
   -3.0020    1.9810   -0.2290 C   0  0  0  0  0  0
   -3.4760    1.1060    0.2260 H   0  0  0  0  0  0
   -3.7850    2.5480   -0.7450 H   0  0  0  0  0  0
   -2.6090    2.6110    0.5750 H   0  0  0  0  0  0
   -2.3990    0.6360   -2.2760 C   0  0  1  0  0  0
   -3.4500    0.7920   -2.5370 H   0  0  0  0  0  0
   -1.6360    0.7850   -3.4720 O   0  0  0  0  0  0
   -1.7130    1.7120   -3.7570 H   0  0  0  0  0  0
   -2.1540   -0.7720   -1.7270 C   0  0  0  0  0  0
   -1.6590   -1.3890   -2.4840 H   0  0  0  0  0  0
   -3.1080   -1.2510   -1.4750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  1 24  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 27  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 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 39  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 35  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 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
565

> <s_m_entry_name>
CamMedNP_druglike.567

> <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>
   266.336

> <r_qp_dipole>
     5.272

> <r_qp_SASA>
   495.574

> <r_qp_FOSA>
   338.385

> <r_qp_FISA>
   130.893

> <r_qp_PISA>
    26.295

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   868.269

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0320110

> <r_qp_ACxDN^.5/SA>
   0.0182640

> <r_qp_glob>
   0.8881630

> <r_qp_QPpolrz>
    27.561

> <r_qp_QPlogPC16>
     7.969

> <r_qp_QPlogPoct>
    15.478

> <r_qp_QPlogPw>
    10.773

> <r_qp_QPlogPo/w>
     1.178

> <r_qp_QPlogS>
    -2.954

> <r_qp_CIQPlogS>
    -2.134

> <r_qp_QPlogHERG>
    -3.467

> <r_qp_QPPCaco>
   568.383

> <r_qp_QPlogBB>
    -0.663

> <r_qp_QPPMDCK>
   268.625

> <r_qp_QPlogKp>
    -3.647

> <r_qp_IP(eV)>
    10.109

> <r_qp_EA(eV)>
    -0.690

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.236

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.147

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.825

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.066698

$$$$
JCN_UD_011
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.8340    0.5930   -0.3750 C   0  0  1  0  0  0
    1.7110    1.1950    0.5390 H   0  0  0  0  0  0
    3.0030    1.1700   -1.1680 C   0  0  1  0  0  0
    3.8860    1.3660   -0.5590 H   0  0  0  0  0  0
    3.4340    0.2360   -2.2710 C   0  0  0  0  0  0
    2.5660   -0.0330   -2.8790 H   0  0  0  0  0  0
    3.8680   -0.6670   -1.8350 H   0  0  0  0  0  0
    4.1790    0.7320   -2.8980 H   0  0  0  0  0  0
    0.6650    0.8820   -1.3150 C   0  0  1  0  0  0
   -0.6980    0.8320   -0.5960 C   0  0  2  0  0  0
   -0.5750    1.2480    0.4140 H   0  0  0  0  0  0
   -1.2690   -0.6140   -0.5060 C   0  0  2  0  0  0
   -2.0100   -0.5990    0.3090 H   0  0  0  0  0  0
    0.6730    0.2140   -2.1860 H   0  0  0  0  0  0
    0.9860    2.1980   -1.7850 O   0  0  0  0  0  0
   -0.3240   -1.7570   -0.1630 C   0  0  0  0  0  0
   -0.5160   -3.0070   -0.6300 C   0  0  0  0  0  0
    0.1570   -3.8180   -0.3610 H   0  0  0  0  0  0
   -1.3460   -3.2750   -1.2720 H   0  0  0  0  0  0
    0.8190   -1.4430    0.7850 C   0  0  1  0  0  0
    0.4720   -0.7630    1.5720 H   0  0  0  0  0  0
    1.2510   -2.6520    1.3870 O   0  0  0  0  0  0
    1.9820   -2.4350    1.9900 H   0  0  0  0  0  0
    2.0240   -0.8620    0.0370 C   0  0  0  0  0  0
    2.2570   -1.4810   -0.8400 H   0  0  0  0  0  0
    2.8620   -0.8760    0.7340 H   0  0  0  0  0  0
    2.3420    2.3670   -1.8040 C   0  0  0  0  0  0
    2.9080    3.3400   -2.2740 O   0  0  0  0  0  0
   -1.8990    1.5660   -1.2450 C   0  0  1  0  0  0
   -2.6910    1.7540   -0.5200 H   0  0  0  0  0  0
   -1.5840    2.9600   -1.7250 C   0  0  0  0  0  0
   -0.7870    2.9170   -2.4720 H   0  0  0  0  0  0
   -1.2580    3.5720   -0.8800 H   0  0  0  0  0  0
   -2.4780    3.4030   -2.1710 H   0  0  0  0  0  0
   -2.3480    0.6260   -2.3630 C   0  0  1  0  0  0
   -3.4070    0.7510   -2.6090 H   0  0  0  0  0  0
   -1.5920    0.8140   -3.5520 O   0  0  0  0  0  0
   -1.8620    1.6610   -3.9460 H   0  0  0  0  0  0
   -2.0620   -0.7820   -1.8310 C   0  0  0  0  0  0
   -1.5070   -1.3630   -2.5780 H   0  0  0  0  0  0
   -3.0010   -1.3100   -1.6250 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  1 24  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 27  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 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 39  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 24  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 35  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 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
566

> <s_m_entry_name>
CamMedNP_druglike.568

> <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>
   266.336

> <r_qp_dipole>
     3.805

> <r_qp_SASA>
   473.815

> <r_qp_FOSA>
   319.380

> <r_qp_FISA>
   129.022

> <r_qp_PISA>
    25.413

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   847.868

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0170750

> <r_qp_ACxDN^.5/SA>
   0.0191020

> <r_qp_glob>
   0.9143420

> <r_qp_QPpolrz>
    26.736

> <r_qp_QPlogPC16>
     7.922

> <r_qp_QPlogPoct>
    15.038

> <r_qp_QPlogPw>
    10.702

> <r_qp_QPlogPo/w>
     1.094

> <r_qp_QPlogS>
    -2.626

> <r_qp_CIQPlogS>
    -2.134

> <r_qp_QPlogHERG>
    -3.039

> <r_qp_QPPCaco>
   592.080

> <r_qp_QPlogBB>
    -0.586

> <r_qp_QPPMDCK>
   280.750

> <r_qp_QPlogKp>
    -3.616

> <r_qp_IP(eV)>
     9.992

> <r_qp_EA(eV)>
    -0.840

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.259

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.973

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.562

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.152745

$$$$
JCN_UD_012
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.8340    0.5930   -0.3750 C   0  0  1  0  0  0
    1.7110    1.1950    0.5390 H   0  0  0  0  0  0
    3.0030    1.1700   -1.1680 C   0  0  2  0  0  0
    3.4460    0.5010   -1.9060 H   0  0  0  0  0  0
    4.2240    1.4410   -0.3260 C   0  0  0  0  0  0
    3.9610    2.1170    0.4910 H   0  0  0  0  0  0
    4.9990    1.9010   -0.9450 H   0  0  0  0  0  0
    4.5990    0.5000    0.0860 H   0  0  0  0  0  0
    0.6650    0.8820   -1.3150 C   0  0  1  0  0  0
   -0.6980    0.8320   -0.5960 C   0  0  2  0  0  0
   -0.5750    1.2480    0.4140 H   0  0  0  0  0  0
   -1.2690   -0.6140   -0.5060 C   0  0  2  0  0  0
   -2.0100   -0.5990    0.3090 H   0  0  0  0  0  0
    0.6730    0.2140   -2.1860 H   0  0  0  0  0  0
    0.9860    2.1980   -1.7850 O   0  0  0  0  0  0
   -0.3240   -1.7570   -0.1630 C   0  0  0  0  0  0
   -0.5160   -3.0070   -0.6300 C   0  0  0  0  0  0
    0.1570   -3.8180   -0.3610 H   0  0  0  0  0  0
   -1.3460   -3.2750   -1.2720 H   0  0  0  0  0  0
    0.8190   -1.4430    0.7850 C   0  0  1  0  0  0
    0.4720   -0.7630    1.5720 H   0  0  0  0  0  0
    1.2510   -2.6520    1.3870 O   0  0  0  0  0  0
    1.9820   -2.4350    1.9900 H   0  0  0  0  0  0
    2.0240   -0.8620    0.0370 C   0  0  0  0  0  0
    2.2570   -1.4810   -0.8400 H   0  0  0  0  0  0
    2.8620   -0.8760    0.7340 H   0  0  0  0  0  0
    2.3420    2.3670   -1.8040 C   0  0  0  0  0  0
    2.9080    3.3400   -2.2740 O   0  0  0  0  0  0
   -1.8990    1.5660   -1.2450 C   0  0  2  0  0  0
   -1.6340    2.5530   -1.6240 H   0  0  0  0  0  0
   -2.9950    1.8260   -0.2420 C   0  0  0  0  0  0
   -3.3230    0.8780    0.1920 H   0  0  0  0  0  0
   -3.8380    2.3100   -0.7410 H   0  0  0  0  0  0
   -2.6170    2.4780    0.5500 H   0  0  0  0  0  0
   -2.3480    0.6260   -2.3630 C   0  0  1  0  0  0
   -3.4070    0.7510   -2.6090 H   0  0  0  0  0  0
   -1.5920    0.8140   -3.5520 O   0  0  0  0  0  0
   -1.8620    1.6610   -3.9460 H   0  0  0  0  0  0
   -2.0620   -0.7820   -1.8310 C   0  0  0  0  0  0
   -1.5070   -1.3630   -2.5780 H   0  0  0  0  0  0
   -3.0010   -1.3100   -1.6250 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  1 24  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 27  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 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 39  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 24  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 35  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 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
567

> <s_m_entry_name>
CamMedNP_druglike.569

> <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>
   266.336

> <r_qp_dipole>
     4.120

> <r_qp_SASA>
   490.976

> <r_qp_FOSA>
   327.581

> <r_qp_FISA>
   137.982

> <r_qp_PISA>
    25.413

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   863.778

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0196500

> <r_qp_ACxDN^.5/SA>
   0.0184350

> <r_qp_glob>
   0.8933860

> <r_qp_QPpolrz>
    27.373

> <r_qp_QPlogPC16>
     8.001

> <r_qp_QPlogPoct>
    15.289

> <r_qp_QPlogPw>
    10.804

> <r_qp_QPlogPo/w>
     1.106

> <r_qp_QPlogS>
    -2.884

> <r_qp_CIQPlogS>
    -2.134

> <r_qp_QPlogHERG>
    -3.378

> <r_qp_QPPCaco>
   486.871

> <r_qp_QPlogBB>
    -0.710

> <r_qp_QPPMDCK>
   227.238

> <r_qp_QPlogKp>
    -3.781

> <r_qp_IP(eV)>
     9.961

> <r_qp_EA(eV)>
    -0.855

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.241

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.523

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.383

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.057593

$$$$
KN_UB_001
                    3D
 Structure written by MMmdl.
 41 41  0  0  1  0            999 V2000
    1.1970    0.7820   -0.1880 C   0  0  2  0  0  0
    2.0740    1.4450    0.7250 O   0  0  0  0  0  0
    1.6820    1.4540    1.6300 H   0  0  0  0  0  0
    1.7190    1.2350   -1.5600 C   0  0  0  0  0  0
    1.8770    2.3220   -1.5740 H   0  0  0  0  0  0
    1.0540    1.0040   -2.3910 H   0  0  0  0  0  0
    2.6980    0.7880   -1.7670 H   0  0  0  0  0  0
   -0.1830    1.3290    0.0520 C   0  0  0  0  0  0
   -0.2620    2.4070    0.1830 H   0  0  0  0  0  0
   -1.2990    0.5990    0.1280 C   0  0  0  0  0  0
   -2.2650    1.0470    0.3310 H   0  0  0  0  0  0
   -1.2830   -0.8650   -0.0910 C   0  0  0  0  0  0
   -2.3160   -1.4960    0.1020 O   0  0  0  0  0  0
    0.0040   -1.5110   -0.6240 C   0  0  0  0  0  0
   -0.0340   -1.4010   -2.1620 C   0  0  0  0  0  0
   -0.4050   -0.4320   -2.5060 H   0  0  0  0  0  0
   -0.7250   -2.1340   -2.5970 H   0  0  0  0  0  0
    0.9530   -1.5840   -2.5990 H   0  0  0  0  0  0
   -0.0110   -3.0210   -0.2930 C   0  0  0  0  0  0
   -0.7650   -3.5550   -0.8840 H   0  0  0  0  0  0
   -0.2730   -3.2140    0.7520 H   0  0  0  0  0  0
    0.9600   -3.4810   -0.5060 H   0  0  0  0  0  0
    1.2550   -0.7800    0.0110 C   0  0  2  0  0  0
    2.1540   -1.1480   -0.5030 H   0  0  0  0  0  0
    1.4250   -1.1700    1.5100 C   0  0  0  0  0  0
    1.3410   -2.2490    1.6640 H   0  0  0  0  0  0
    0.6350   -0.7180    2.1180 H   0  0  0  0  0  0
    2.8020   -0.8420    2.0800 C   0  0  0  0  0  0
    2.8480    0.0400    3.3480 C   0  0  2  0  0  0
    4.2190    0.7020    3.4980 C   0  0  0  0  0  0
    4.2450    1.3610    4.3740 H   0  0  0  0  0  0
    4.4420    1.3300    2.6280 H   0  0  0  0  0  0
    5.0250   -0.0340    3.5970 H   0  0  0  0  0  0
    2.5440   -0.8500    4.5300 C   0  0  0  0  0  0
    3.3210   -1.5690    4.7910 H   0  0  0  0  0  0
    1.4240   -0.8540    5.2660 C   0  0  0  0  0  0
    1.3110   -1.5490    6.0940 H   0  0  0  0  0  0
    0.5900   -0.1910    5.0610 H   0  0  0  0  0  0
    1.8780    1.0880    3.2230 O   0  0  0  0  0  0
    1.8830    1.5660    4.0740 H   0  0  0  0  0  0
    3.8170   -1.3360    1.5800 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1  8  1  0  0  0
  1 23  1  0  0  0
  2  3  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 23  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
 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  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 28 41  2  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 39  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  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
568

> <s_m_entry_name>
CamMedNP_druglike.570

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   266.336

> <r_qp_dipole>
     4.117

> <r_qp_SASA>
   485.301

> <r_qp_FOSA>
   313.040

> <r_qp_FISA>
    91.859

> <r_qp_PISA>
    80.402

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   887.040

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0191110

> <r_qp_ACxDN^.5/SA>
   0.0160280

> <r_qp_glob>
   0.9199890

> <r_qp_QPpolrz>
    26.261

> <r_qp_QPlogPC16>
     8.453

> <r_qp_QPlogPoct>
    14.211

> <r_qp_QPlogPw>
     9.082

> <r_qp_QPlogPo/w>
     1.973

> <r_qp_QPlogS>
    -2.356

> <r_qp_CIQPlogS>
    -2.648

> <r_qp_QPlogHERG>
    -3.210

> <r_qp_QPPCaco>
  1332.907

> <r_qp_QPlogBB>
    -0.522

> <r_qp_QPPMDCK>
   674.907

> <r_qp_QPlogKp>
    -2.353

> <r_qp_IP(eV)>
    10.433

> <r_qp_EA(eV)>
     0.232

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.207

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.427

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.708

> <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>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
5.203421

$$$$
KN_UB_002
                    3D
 Structure written by MMmdl.
 41 41  0  0  1  0            999 V2000
    1.1970    0.7820   -0.1880 C   0  0  2  0  0  0
    2.0740    1.4450    0.7250 C   0  0  0  0  0  0
    3.0900    1.0770    0.5850 H   0  0  0  0  0  0
    1.7520    1.2450    1.7470 H   0  0  0  0  0  0
    2.0470    2.5190    0.5400 H   0  0  0  0  0  0
    1.7190    1.2350   -1.5600 O   0  0  0  0  0  0
    2.5980    0.8660   -1.6720 H   0  0  0  0  0  0
   -0.1830    1.3290    0.0520 C   0  0  0  0  0  0
   -0.2620    2.4070    0.1830 H   0  0  0  0  0  0
   -1.2990    0.5990    0.1280 C   0  0  0  0  0  0
   -2.2650    1.0470    0.3310 H   0  0  0  0  0  0
   -1.2830   -0.8650   -0.0910 C   0  0  0  0  0  0
   -2.3160   -1.4960    0.1020 O   0  0  0  0  0  0
    0.0040   -1.5110   -0.6240 C   0  0  0  0  0  0
   -0.0340   -1.4010   -2.1620 C   0  0  0  0  0  0
   -0.4050   -0.4320   -2.5060 H   0  0  0  0  0  0
   -0.7250   -2.1340   -2.5970 H   0  0  0  0  0  0
    0.9530   -1.5840   -2.5990 H   0  0  0  0  0  0
   -0.0110   -3.0210   -0.2930 C   0  0  0  0  0  0
   -0.7650   -3.5550   -0.8840 H   0  0  0  0  0  0
   -0.2730   -3.2140    0.7520 H   0  0  0  0  0  0
    0.9600   -3.4810   -0.5060 H   0  0  0  0  0  0
    1.2550   -0.7800    0.0110 C   0  0  2  0  0  0
    2.1540   -1.1480   -0.5030 H   0  0  0  0  0  0
    1.4250   -1.1700    1.5100 C   0  0  0  0  0  0
    1.3410   -2.2490    1.6640 H   0  0  0  0  0  0
    0.6350   -0.7180    2.1180 H   0  0  0  0  0  0
    2.8020   -0.8420    2.0800 C   0  0  0  0  0  0
    2.8480    0.0400    3.3480 C   0  0  2  0  0  0
    4.2190    0.7020    3.4980 C   0  0  0  0  0  0
    4.2450    1.3610    4.3740 H   0  0  0  0  0  0
    4.4420    1.3300    2.6280 H   0  0  0  0  0  0
    5.0250   -0.0340    3.5970 H   0  0  0  0  0  0
    2.5440   -0.8500    4.5300 C   0  0  0  0  0  0
    3.3210   -1.5690    4.7910 H   0  0  0  0  0  0
    1.4240   -0.8540    5.2660 C   0  0  0  0  0  0
    1.3110   -1.5490    6.0940 H   0  0  0  0  0  0
    0.5900   -0.1910    5.0610 H   0  0  0  0  0  0
    1.8780    1.0880    3.2230 O   0  0  0  0  0  0
    1.8830    1.5660    4.0740 H   0  0  0  0  0  0
    3.8170   -1.3360    1.5800 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  1 23  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
  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 23  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
 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  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 28 41  2  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 39  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  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
569

> <s_m_entry_name>
CamMedNP_druglike.571

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   266.336

> <r_qp_dipole>
     6.130

> <r_qp_SASA>
   478.057

> <r_qp_FOSA>
   282.076

> <r_qp_FISA>
   115.844

> <r_qp_PISA>
    80.138

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   879.542

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0427200

> <r_qp_ACxDN^.5/SA>
   0.0162700

> <r_qp_glob>
   0.9286580

> <r_qp_QPpolrz>
    25.958

> <r_qp_QPlogPC16>
     8.610

> <r_qp_QPlogPoct>
    14.567

> <r_qp_QPlogPw>
     9.226

> <r_qp_QPlogPo/w>
     1.769

> <r_qp_QPlogS>
    -2.243

> <r_qp_CIQPlogS>
    -2.648

> <r_qp_QPlogHERG>
    -3.069

> <r_qp_QPPCaco>
   789.502

> <r_qp_QPlogBB>
    -0.694

> <r_qp_QPPMDCK>
   383.178

> <r_qp_QPlogKp>
    -2.796

> <r_qp_IP(eV)>
    10.407

> <r_qp_EA(eV)>
     0.162

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.219

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.159

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.014

> <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>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
2.433965

$$$$
PTA_UDS_301_1
                    3D
 Structure written by MMmdl.
 48 48  0  0  1  0            999 V2000
    1.4280    0.6260    0.0060 C   0  0  2  0  0  0
    2.3900    1.0560    1.1600 C   0  0  0  0  0  0
    3.8440    0.6920    1.0110 C   0  0  0  0  0  0
    4.0430   -0.3790    1.0740 H   0  0  0  0  0  0
    4.8990    1.5170    0.8590 C   0  0  0  0  0  0
    6.3000    0.9390    0.7630 C   0  0  0  0  0  0
    7.1080    1.1640    2.0450 C   0  0  0  0  0  0
    8.4620    0.5110    1.9650 C   0  0  0  0  0  0
    8.4420   -0.5700    2.1040 H   0  0  0  0  0  0
    9.6540    1.1090    1.7700 C   0  0  0  0  0  0
   10.9250    0.3000    1.7590 C   0  0  0  0  0  0
   11.6060    0.6560    2.5390 H   0  0  0  0  0  0
   11.4260    0.3930    0.7900 H   0  0  0  0  0  0
   10.7430   -0.7650    1.9390 H   0  0  0  0  0  0
    9.8540    2.5810    1.5380 C   0  0  0  0  0  0
    8.9200    3.1310    1.4060 H   0  0  0  0  0  0
   10.4460    2.7410    0.6300 H   0  0  0  0  0  0
   10.3920    3.0250    2.3820 H   0  0  0  0  0  0
    6.5760    0.7270    2.9000 H   0  0  0  0  0  0
    7.1920    2.2320    2.2670 H   0  0  0  0  0  0
    6.8160    1.3880   -0.0960 H   0  0  0  0  0  0
    6.2530   -0.1370    0.5470 H   0  0  0  0  0  0
    4.8160    3.0140    0.7360 C   0  0  0  0  0  0
    3.7990    3.3800    0.5770 H   0  0  0  0  0  0
    5.4050    3.3550   -0.1220 H   0  0  0  0  0  0
    5.2100    3.4940    1.6370 H   0  0  0  0  0  0
    2.0480    0.5960    2.0980 H   0  0  0  0  0  0
    2.2890    2.1340    1.3250 H   0  0  0  0  0  0
    1.9650    1.0620   -1.3800 C   0  0  0  0  0  0
    2.4930    2.0210   -1.3080 H   0  0  0  0  0  0
    1.1480    1.2570   -2.0850 H   0  0  0  0  0  0
    0.0730    1.3310    0.2980 C   0  0  0  0  0  0
    0.1790    2.4200    0.2020 H   0  0  0  0  0  0
   -0.2060    1.1640    1.3500 H   0  0  0  0  0  0
   -1.0840    0.8660   -0.5890 C   0  0  2  0  0  0
   -1.0190    1.3170   -1.5850 H   0  0  0  0  0  0
   -2.2930    1.3180    0.0080 O   0  0  0  0  0  0
   -3.0200    1.1110   -0.6030 H   0  0  0  0  0  0
   -1.1310   -0.6220   -0.7090 C   0  0  0  0  0  0
   -2.0510   -1.0670   -1.0790 H   0  0  0  0  0  0
   -0.1180   -1.4320   -0.3880 C   0  0  0  0  0  0
   -0.1960   -2.5100   -0.4710 H   0  0  0  0  0  0
    1.1840   -0.8950    0.0730 C   0  0  0  0  0  0
    2.0380   -1.6960    0.4380 O   0  0  0  0  0  0
    2.8750    0.0800   -2.0760 C   0  0  0  0  0  0
    4.0900    0.1400   -2.1540 O   0  0  0  0  0  0
    2.1890   -0.9140   -2.6760 O   0  0  0  0  0  0
    2.8800   -1.4900   -3.0650 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 32  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  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  1  0  0  0
 15 18  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 45  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  2  0  0  0
 45 46  2  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
570

> <s_m_entry_name>
CamMedNP_druglike.572

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   306.401

> <r_qp_dipole>
     5.365

> <r_qp_SASA>
   593.167

> <r_qp_FOSA>
   363.907

> <r_qp_FISA>
   146.769

> <r_qp_PISA>
    82.491

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1064.333

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0270440

> <r_qp_ACxDN^.5/SA>
   0.0135900

> <r_qp_glob>
   0.8499100

> <r_qp_QPpolrz>
    32.092

> <r_qp_QPlogPC16>
    10.188

> <r_qp_QPlogPoct>
    16.526

> <r_qp_QPlogPw>
     9.485

> <r_qp_QPlogPo/w>
     3.062

> <r_qp_QPlogS>
    -3.726

> <r_qp_CIQPlogS>
    -3.335

> <r_qp_QPlogHERG>
    -2.547

> <r_qp_QPPCaco>
   101.787

> <r_qp_QPlogBB>
    -1.273

> <r_qp_QPPMDCK>
    53.238

> <r_qp_QPlogKp>
    -3.166

> <r_qp_IP(eV)>
     9.249

> <r_qp_EA(eV)>
     0.392

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
    -0.098

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    80.811

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.424

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.039308

$$$$
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>
571

> <s_m_entry_name>
CamMedNP_druglike.573

> <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

$$$$
JCN_UD_005
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.8090    0.5620   -0.4640 C   0  0  1  0  0  0
    1.7030    1.1020    0.4910 H   0  0  0  0  0  0
    2.9730    1.2470   -1.1890 C   0  0  2  0  0  0
    3.4870    0.6260   -1.9220 H   0  0  0  0  0  0
    3.9950    1.6960   -0.1750 C   0  0  0  0  0  0
    3.4940    2.2330    0.6340 H   0  0  0  0  0  0
    4.7210    2.3560   -0.6570 H   0  0  0  0  0  0
    4.5110    0.8220    0.2330 H   0  0  0  0  0  0
    0.6120    0.9200   -1.3410 C   0  0  1  0  0  0
   -0.7270    0.8860   -0.5700 C   0  0  2  0  0  0
   -0.5670    1.3340    0.4200 H   0  0  0  0  0  0
   -1.3300   -0.5390   -0.4120 C   0  0  2  0  0  0
   -2.0670   -0.4590    0.4040 H   0  0  0  0  0  0
    0.5620    0.3050   -2.2460 H   0  0  0  0  0  0
    0.9300    2.2630   -1.7470 O   0  0  0  0  0  0
   -0.4510   -1.7110   -0.0190 C   0  0  0  0  0  0
   -0.8110   -2.9840   -0.2720 C   0  0  0  0  0  0
   -0.1970   -3.8260    0.0340 H   0  0  0  0  0  0
   -1.7370   -3.2330   -0.7820 H   0  0  0  0  0  0
    0.8260   -1.4480    0.7440 C   0  0  0  0  0  0
    0.6270   -0.7720    1.5860 H   0  0  0  0  0  0
    1.1690   -2.3860    1.2010 H   0  0  0  0  0  0
    1.9760   -0.9150   -0.1270 C   0  0  1  0  0  0
    2.9090   -1.0290    0.4390 H   0  0  0  0  0  0
    2.1140   -1.6940   -1.3110 O   0  0  0  0  0  0
    2.0460   -2.6320   -1.0650 H   0  0  0  0  0  0
    2.2790    2.4580   -1.7470 C   0  0  0  0  0  0
    2.8270    3.4700   -2.1540 O   0  0  0  0  0  0
   -1.9400    1.6180   -1.2110 C   0  0  2  0  0  0
   -1.7080    2.6090   -1.6020 H   0  0  0  0  0  0
   -3.0020    1.6740   -0.1420 C   0  0  0  0  0  0
   -3.1880    0.6670    0.2410 H   0  0  0  0  0  0
   -3.9250    2.0780   -0.5660 H   0  0  0  0  0  0
   -2.6640    2.3180    0.6740 H   0  0  0  0  0  0
   -2.4390    0.6440   -2.2800 C   0  0  1  0  0  0
   -3.5090    0.7660   -2.4790 H   0  0  0  0  0  0
   -1.7440    0.7950   -3.5110 O   0  0  0  0  0  0
   -2.0270    1.6350   -3.9120 H   0  0  0  0  0  0
   -2.1330   -0.7480   -1.7220 C   0  0  0  0  0  0
   -1.5760   -1.3470   -2.4520 H   0  0  0  0  0  0
   -3.0670   -1.2780   -1.4970 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  1 23  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 27  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 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 39  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 35  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 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
572

> <s_m_entry_name>
CamMedNP_druglike.574

> <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>
   266.336

> <r_qp_dipole>
     6.809

> <r_qp_SASA>
   487.227

> <r_qp_FOSA>
   333.785

> <r_qp_FISA>
   127.658

> <r_qp_PISA>
    25.784

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   859.516

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0539370

> <r_qp_ACxDN^.5/SA>
   0.0185760

> <r_qp_glob>
   0.8972980

> <r_qp_QPpolrz>
    27.206

> <r_qp_QPlogPC16>
     7.914

> <r_qp_QPlogPoct>
    15.660

> <r_qp_QPlogPw>
    10.727

> <r_qp_QPlogPo/w>
     1.157

> <r_qp_QPlogS>
    -2.827

> <r_qp_CIQPlogS>
    -2.134

> <r_qp_QPlogHERG>
    -3.317

> <r_qp_QPPCaco>
   609.986

> <r_qp_QPlogBB>
    -0.614

> <r_qp_QPPMDCK>
   289.939

> <r_qp_QPlogKp>
    -3.589

> <r_qp_IP(eV)>
    10.084

> <r_qp_EA(eV)>
    -0.678

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.248

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.570

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.933

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.102054

$$$$
JCN_UD_008
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.8480    0.5850   -0.3740 C   0  0  1  0  0  0
    1.7050    1.1860    0.5370 H   0  0  0  0  0  0
    3.0150    1.1890   -1.1570 C   0  0  2  0  0  0
    3.3450    0.5370   -1.9740 H   0  0  0  0  0  0
    4.1920    1.5800   -0.2800 C   0  0  0  0  0  0
    3.8940    2.2910    0.4980 H   0  0  0  0  0  0
    4.9730    2.0630   -0.8770 H   0  0  0  0  0  0
    4.6320    0.7040    0.2040 H   0  0  0  0  0  0
    0.6810    0.8660   -1.3220 C   0  0  1  0  0  0
   -0.6850    0.8350   -0.6040 C   0  0  2  0  0  0
   -0.5600    1.2630    0.4000 H   0  0  0  0  0  0
   -1.2750   -0.5990   -0.4950 C   0  0  2  0  0  0
   -2.0220   -0.5600    0.3150 H   0  0  0  0  0  0
    0.6870    0.1970   -2.1910 H   0  0  0  0  0  0
    0.9940    2.1860   -1.7960 O   0  0  0  0  0  0
   -0.3560   -1.7480   -0.1310 C   0  0  0  0  0  0
   -0.5890   -3.0150   -0.5240 C   0  0  0  0  0  0
    0.0790   -3.8250   -0.2440 H   0  0  0  0  0  0
   -1.4410   -3.2890   -1.1360 H   0  0  0  0  0  0
    0.8270   -1.4660    0.7690 C   0  0  0  0  0  0
    1.1490   -2.4070    1.2370 H   0  0  0  0  0  0
    0.5150   -0.8200    1.5990 H   0  0  0  0  0  0
    2.0480   -0.8660    0.0540 C   0  0  1  0  0  0
    2.8840   -0.9050    0.7650 H   0  0  0  0  0  0
    2.4140   -1.6860   -1.0530 O   0  0  0  0  0  0
    3.3740   -1.6080   -1.1850 H   0  0  0  0  0  0
    2.3450    2.3830   -1.7810 C   0  0  0  0  0  0
    2.9010    3.3750   -2.2230 O   0  0  0  0  0  0
   -1.8800    1.5720   -1.2650 C   0  0  1  0  0  0
   -2.6810    1.5900   -0.5090 H   0  0  0  0  0  0
   -1.6860    3.0210   -1.6880 C   0  0  0  0  0  0
   -1.0420    3.1370   -2.5620 H   0  0  0  0  0  0
   -1.2670    3.6100   -0.8660 H   0  0  0  0  0  0
   -2.6540    3.4630   -1.9510 H   0  0  0  0  0  0
   -2.3370    0.6210   -2.3710 C   0  0  1  0  0  0
   -3.3970    0.7510   -2.6150 H   0  0  0  0  0  0
   -1.5860    0.7900   -3.5660 O   0  0  0  0  0  0
   -1.8430    1.6400   -3.9620 H   0  0  0  0  0  0
   -2.0600   -0.7810   -1.8220 C   0  0  0  0  0  0
   -1.5010   -1.3750   -2.5550 H   0  0  0  0  0  0
   -3.0020   -1.3030   -1.6160 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  1 23  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 27  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 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 39  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 35  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 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
573

> <s_m_entry_name>
CamMedNP_druglike.575

> <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>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   266.336

> <r_qp_dipole>
     4.688

> <r_qp_SASA>
   479.264

> <r_qp_FOSA>
   337.973

> <r_qp_FISA>
   116.171

> <r_qp_PISA>
    25.119

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   860.078

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0255550

> <r_qp_ACxDN^.5/SA>
   0.0188850

> <r_qp_glob>
   0.9126040

> <r_qp_QPpolrz>
    27.222

> <r_qp_QPlogPC16>
     7.933

> <r_qp_QPlogPoct>
    15.259

> <r_qp_QPlogPw>
    10.626

> <r_qp_QPlogPo/w>
     1.253

> <r_qp_QPlogS>
    -2.707

> <r_qp_CIQPlogS>
    -2.134

> <r_qp_QPlogHERG>
    -3.066

> <r_qp_QPPCaco>
   783.875

> <r_qp_QPlogBB>
    -0.487

> <r_qp_QPPMDCK>
   380.227

> <r_qp_QPlogKp>
    -3.380

> <r_qp_IP(eV)>
     9.896

> <r_qp_EA(eV)>
    -0.934

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.232

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.082

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.061

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.217887

$$$$
JCN_UD_009
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.8340    0.5930   -0.3750 C   0  0  1  0  0  0
    1.7110    1.1950    0.5390 H   0  0  0  0  0  0
    3.0030    1.1700   -1.1680 C   0  0  2  0  0  0
    3.3160    0.4910   -1.9700 H   0  0  0  0  0  0
    4.1890    1.5620   -0.3050 C   0  0  0  0  0  0
    3.9050    2.2910    0.4630 H   0  0  0  0  0  0
    4.9740    2.0240   -0.9140 H   0  0  0  0  0  0
    4.6220    0.6900    0.1940 H   0  0  0  0  0  0
    0.6650    0.8820   -1.3150 C   0  0  1  0  0  0
   -0.6980    0.8320   -0.5960 C   0  0  2  0  0  0
   -0.5750    1.2480    0.4140 H   0  0  0  0  0  0
   -1.2690   -0.6140   -0.5060 C   0  0  2  0  0  0
   -2.0100   -0.5990    0.3090 H   0  0  0  0  0  0
    0.6730    0.2140   -2.1860 H   0  0  0  0  0  0
    0.9860    2.1980   -1.7850 O   0  0  0  0  0  0
   -0.3240   -1.7570   -0.1630 C   0  0  0  0  0  0
   -0.5160   -3.0070   -0.6300 C   0  0  0  0  0  0
    0.1570   -3.8180   -0.3610 H   0  0  0  0  0  0
   -1.3460   -3.2750   -1.2720 H   0  0  0  0  0  0
    0.8190   -1.4430    0.7850 C   0  0  0  0  0  0
    0.4720   -0.7630    1.5720 H   0  0  0  0  0  0
    1.1510   -2.3720    1.2480 H   0  0  0  0  0  0
    2.0240   -0.8620    0.0370 C   0  0  2  0  0  0
    3.1690   -0.9560    0.8680 O   0  0  0  0  0  0
    3.2730   -1.8890    1.1200 H   0  0  0  0  0  0
    2.2570   -1.4810   -0.8400 H   0  0  0  0  0  0
    2.3420    2.3670   -1.8040 C   0  0  0  0  0  0
    2.9080    3.3400   -2.2740 O   0  0  0  0  0  0
   -1.8990    1.5660   -1.2450 C   0  0  2  0  0  0
   -1.6710    2.5740   -1.5910 H   0  0  0  0  0  0
   -2.9960    1.5690   -0.2100 C   0  0  0  0  0  0
   -3.1810    0.5460    0.1270 H   0  0  0  0  0  0
   -3.9090    1.9800   -0.6480 H   0  0  0  0  0  0
   -2.6920    2.1830    0.6420 H   0  0  0  0  0  0
   -2.3480    0.6260   -2.3630 C   0  0  1  0  0  0
   -3.4070    0.7510   -2.6090 H   0  0  0  0  0  0
   -1.5920    0.8140   -3.5520 O   0  0  0  0  0  0
   -1.8620    1.6610   -3.9460 H   0  0  0  0  0  0
   -2.0620   -0.7820   -1.8310 C   0  0  0  0  0  0
   -1.5070   -1.3630   -2.5780 H   0  0  0  0  0  0
   -3.0010   -1.3100   -1.6250 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  1 23  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 27  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 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 39  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 35  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 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
574

> <s_m_entry_name>
CamMedNP_druglike.576

> <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>
   266.336

> <r_qp_dipole>
     6.814

> <r_qp_SASA>
   485.609

> <r_qp_FOSA>
   329.758

> <r_qp_FISA>
   129.016

> <r_qp_PISA>
    26.835

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   856.137

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0542280

> <r_qp_ACxDN^.5/SA>
   0.0186380

> <r_qp_glob>
   0.8979260

> <r_qp_QPpolrz>
    27.081

> <r_qp_QPlogPC16>
     7.902

> <r_qp_QPlogPoct>
    15.629

> <r_qp_QPlogPw>
    10.740

> <r_qp_QPlogPo/w>
     1.129

> <r_qp_QPlogS>
    -2.803

> <r_qp_CIQPlogS>
    -2.134

> <r_qp_QPlogHERG>
    -3.312

> <r_qp_QPPCaco>
   592.166

> <r_qp_QPlogBB>
    -0.624

> <r_qp_QPPMDCK>
   280.794

> <r_qp_QPlogKp>
    -3.611

> <r_qp_IP(eV)>
    10.153

> <r_qp_EA(eV)>
    -0.618

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.255

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.179

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.596

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.102798

$$$$
JCN_UD_010
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.8340    0.5930   -0.3750 C   0  0  1  0  0  0
    1.7110    1.1950    0.5390 H   0  0  0  0  0  0
    3.0030    1.1700   -1.1680 C   0  0  2  0  0  0
    3.3160    0.4910   -1.9700 H   0  0  0  0  0  0
    4.1890    1.5620   -0.3050 C   0  0  0  0  0  0
    3.9050    2.2910    0.4630 H   0  0  0  0  0  0
    4.9740    2.0240   -0.9140 H   0  0  0  0  0  0
    4.6220    0.6900    0.1940 H   0  0  0  0  0  0
    0.6650    0.8820   -1.3150 C   0  0  1  0  0  0
   -0.6980    0.8320   -0.5960 C   0  0  2  0  0  0
   -0.5750    1.2480    0.4140 H   0  0  0  0  0  0
   -1.2690   -0.6140   -0.5060 C   0  0  2  0  0  0
   -2.0100   -0.5990    0.3090 H   0  0  0  0  0  0
    0.6730    0.2140   -2.1860 H   0  0  0  0  0  0
    0.9860    2.1980   -1.7850 O   0  0  0  0  0  0
   -0.3240   -1.7570   -0.1630 C   0  0  0  0  0  0
   -0.5160   -3.0070   -0.6300 C   0  0  0  0  0  0
    0.1570   -3.8180   -0.3610 H   0  0  0  0  0  0
   -1.3460   -3.2750   -1.2720 H   0  0  0  0  0  0
    0.8190   -1.4430    0.7850 C   0  0  0  0  0  0
    0.4720   -0.7630    1.5720 H   0  0  0  0  0  0
    1.1510   -2.3720    1.2480 H   0  0  0  0  0  0
    2.0240   -0.8620    0.0370 C   0  0  2  0  0  0
    3.1690   -0.9560    0.8680 O   0  0  0  0  0  0
    3.2730   -1.8890    1.1200 H   0  0  0  0  0  0
    2.2570   -1.4810   -0.8400 H   0  0  0  0  0  0
    2.3420    2.3670   -1.8040 C   0  0  0  0  0  0
    2.9080    3.3400   -2.2740 O   0  0  0  0  0  0
   -1.8990    1.5660   -1.2450 C   0  0  1  0  0  0
   -2.6910    1.7540   -0.5200 H   0  0  0  0  0  0
   -1.5840    2.9600   -1.7250 C   0  0  0  0  0  0
   -0.7870    2.9170   -2.4720 H   0  0  0  0  0  0
   -1.2580    3.5720   -0.8800 H   0  0  0  0  0  0
   -2.4780    3.4030   -2.1710 H   0  0  0  0  0  0
   -2.3480    0.6260   -2.3630 C   0  0  1  0  0  0
   -3.4070    0.7510   -2.6090 H   0  0  0  0  0  0
   -1.5920    0.8140   -3.5520 O   0  0  0  0  0  0
   -1.8620    1.6610   -3.9460 H   0  0  0  0  0  0
   -2.0620   -0.7820   -1.8310 C   0  0  0  0  0  0
   -1.5070   -1.3630   -2.5780 H   0  0  0  0  0  0
   -3.0010   -1.3100   -1.6250 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  9  1  0  0  0
  1 23  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 27  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 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 39  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 35  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 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
575

> <s_m_entry_name>
CamMedNP_druglike.577

> <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>
   266.336

> <r_qp_dipole>
     6.509

> <r_qp_SASA>
   475.072

> <r_qp_FOSA>
   328.866

> <r_qp_FISA>
   119.371

> <r_qp_PISA>
    26.835

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   855.599

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0495240

> <r_qp_ACxDN^.5/SA>
   0.0190520

> <r_qp_glob>
   0.9174570

> <r_qp_QPpolrz>
    27.059

> <r_qp_QPlogPC16>
     7.958

> <r_qp_QPlogPoct>
    15.560

> <r_qp_QPlogPw>
    10.649

> <r_qp_QPlogPo/w>
     1.211

> <r_qp_QPlogS>
    -2.644

> <r_qp_CIQPlogS>
    -2.134

> <r_qp_QPlogHERG>
    -2.996

> <r_qp_QPPCaco>
   730.985

> <r_qp_QPlogBB>
    -0.503

> <r_qp_QPPMDCK>
   352.575

> <r_qp_QPlogKp>
    -3.433

> <r_qp_IP(eV)>
    10.192

> <r_qp_EA(eV)>
    -0.615

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.238

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.294

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.328

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.22289

$$$$
JDW_UD_014
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.5020    0.7930   -0.1930 C   0  0  1  0  0  0
    2.2570    0.8810    0.5960 H   0  0  0  0  0  0
    1.9710    1.5780   -1.2940 O   0  0  0  0  0  0
    2.8570    1.2630   -1.5390 H   0  0  0  0  0  0
    0.2280    1.4390    0.3620 C   0  0  0  0  0  0
    0.3240    2.5320    0.3190 H   0  0  0  0  0  0
    0.1430    1.1940    1.4260 H   0  0  0  0  0  0
   -1.0320    1.0120   -0.3510 C   0  0  0  0  0  0
   -1.5230    1.7400   -1.3680 C   0  0  0  0  0  0
   -2.4340    1.4600   -1.8870 H   0  0  0  0  0  0
   -1.7310   -0.2330    0.1410 C   0  0  1  0  0  0
   -2.6030   -0.3900   -0.5140 H   0  0  0  0  0  0
   -0.9620   -1.5820    0.1070 C   0  0  1  0  0  0
   -1.1360   -2.0520   -0.8720 H   0  0  0  0  0  0
    0.5720   -1.5580    0.3140 C   0  0  1  0  0  0
    0.8430   -1.3440    1.3520 H   0  0  0  0  0  0
    1.0580   -2.8840    0.0050 O   0  0  0  0  0  0
    1.3400   -0.6610   -0.6520 C   0  0  2  0  0  0
    0.8220   -0.6660   -1.6240 H   0  0  0  0  0  0
    2.6540   -1.4160   -0.8880 C   0  0  1  0  0  0
    2.9800   -1.2770   -1.9250 H   0  0  0  0  0  0
    3.8040   -1.1270    0.0690 C   0  0  0  0  0  0
    4.6260   -1.8340   -0.0890 H   0  0  0  0  0  0
    3.4940   -1.2200    1.1150 H   0  0  0  0  0  0
    4.2060   -0.1210   -0.0860 H   0  0  0  0  0  0
    2.2210   -2.8400   -0.6980 C   0  0  0  0  0  0
    2.8360   -3.8250   -1.0730 O   0  0  0  0  0  0
   -1.0140    2.6350   -1.7140 H   0  0  0  0  0  0
   -2.3230   -0.0910    1.5630 C   0  0  0  0  0  0
   -3.4090    0.0470    1.4740 H   0  0  0  0  0  0
   -1.9360    0.7710    2.1150 H   0  0  0  0  0  0
   -2.0310   -1.4050    2.2810 C   0  0  2  0  0  0
   -2.8700   -1.7050    2.9170 H   0  0  0  0  0  0
   -0.8910   -1.2200    3.1100 O   0  0  0  0  0  0
   -0.8200   -1.9990    3.6880 H   0  0  0  0  0  0
   -1.7620   -2.4080    1.1550 C   0  0  2  0  0  0
   -2.7320   -2.6530    0.6960 H   0  0  0  0  0  0
   -1.1550   -3.7210    1.6280 C   0  0  0  0  0  0
   -1.0030   -4.4020    0.7850 H   0  0  0  0  0  0
   -1.8310   -4.2160    2.3330 H   0  0  0  0  0  0
   -0.1970   -3.5850    2.1400 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  1 18  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 29  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 36  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 26  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
M  END
> <s_m_entry_id>
576

> <s_m_entry_name>
CamMedNP_druglike.578

> <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>
   266.336

> <r_qp_dipole>
     3.753

> <r_qp_SASA>
   480.211

> <r_qp_FOSA>
   334.002

> <r_qp_FISA>
   119.860

> <r_qp_PISA>
    26.349

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   859.545

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0163890

> <r_qp_ACxDN^.5/SA>
   0.0188480

> <r_qp_glob>
   0.9104270

> <r_qp_QPpolrz>
    27.212

> <r_qp_QPlogPC16>
     7.948

> <r_qp_QPlogPoct>
    15.144

> <r_qp_QPlogPw>
    10.661

> <r_qp_QPlogPo/w>
     1.224

> <r_qp_QPlogS>
    -2.721

> <r_qp_CIQPlogS>
    -2.134

> <r_qp_QPlogHERG>
    -3.107

> <r_qp_QPPCaco>
   723.210

> <r_qp_QPlogBB>
    -0.521

> <r_qp_QPPMDCK>
   348.523

> <r_qp_QPlogKp>
    -3.444

> <r_qp_IP(eV)>
    10.051

> <r_qp_EA(eV)>
    -0.843

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.236

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.285

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.138

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.182116

$$$$
KN_UB_009
                    3D
 Structure written by MMmdl.
 41 41  0  0  1  0            999 V2000
    0.7620    1.0570    0.0740 C   0  0  2  0  0  0
    1.2180    1.8390    1.3130 C   0  0  0  0  0  0
    1.0380    2.9140    1.1910 H   0  0  0  0  0  0
    2.2980    1.7420    1.4690 H   0  0  0  0  0  0
    0.7000    1.5070    2.2190 H   0  0  0  0  0  0
   -0.6680    1.4110   -0.2450 C   0  0  0  0  0  0
   -0.9580    2.4520   -0.1180 H   0  0  0  0  0  0
   -1.5850    0.5560   -0.7050 C   0  0  0  0  0  0
   -2.6000    0.8670   -0.9220 H   0  0  0  0  0  0
   -1.2480   -0.8530   -0.9980 C   0  0  0  0  0  0
   -2.1470   -1.5930   -1.3850 O   0  0  0  0  0  0
    0.2150   -1.3180   -0.8690 C   0  0  0  0  0  0
    0.8570   -1.1650   -2.2570 C   0  0  0  0  0  0
    0.3310   -1.7830   -2.9950 H   0  0  0  0  0  0
    1.9020   -1.4830   -2.2630 H   0  0  0  0  0  0
    0.8030   -0.1410   -2.6360 H   0  0  0  0  0  0
    0.1930   -2.8230   -0.5210 C   0  0  0  0  0  0
   -0.2460   -2.9940    0.4690 H   0  0  0  0  0  0
    1.1950   -3.2600   -0.5350 H   0  0  0  0  0  0
   -0.4050   -3.3970   -1.2400 H   0  0  0  0  0  0
    0.8920   -0.4920    0.2830 C   0  0  1  0  0  0
    0.2600   -0.6970    1.1670 H   0  0  0  0  0  0
    2.2810   -1.0010    0.7500 C   0  0  0  0  0  0
    2.2160   -2.0640    1.0020 H   0  0  0  0  0  0
    2.5470   -0.5100    1.6940 H   0  0  0  0  0  0
    3.4540   -0.7750   -0.1810 C   0  0  0  0  0  0
    4.5620   -1.7640   -0.1520 C   0  0  0  0  0  0
    4.2520   -3.1450   -0.6360 C   0  0  0  0  0  0
    5.1620   -3.7340   -0.7940 H   0  0  0  0  0  0
    3.7200   -3.1080   -1.5920 H   0  0  0  0  0  0
    3.6330   -3.6820    0.0880 H   0  0  0  0  0  0
    5.7840   -1.3830    0.2530 C   0  0  0  0  0  0
    6.5820   -2.1240    0.2400 H   0  0  0  0  0  0
    3.5280    0.2270   -0.8890 O   0  0  0  0  0  0
    1.4970    1.5570   -1.0350 O   0  0  0  0  0  0
    2.4000    1.1590   -1.0270 H   0  0  0  0  0  0
    6.2190   -0.0380    0.7390 C   0  0  0  0  0  0
    6.5460   -0.1140    1.7800 H   0  0  0  0  0  0
    5.4450    0.7300    0.6740 H   0  0  0  0  0  0
    7.3270    0.3630   -0.0510 O   0  0  0  0  0  0
    7.5890    1.2480    0.2540 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 35  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  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  1  0  0  0
 12 17  1  0  0  0
 12 21  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  1  0  0  0
 17 20  1  0  0  0
 21 22  1  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 34  2  0  0  0
 27 28  1  0  0  0
 27 32  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 35 36  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
M  END
> <s_m_entry_id>
577

> <s_m_entry_name>
CamMedNP_druglike.579

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   266.336

> <r_qp_dipole>
     7.811

> <r_qp_SASA>
   483.870

> <r_qp_FOSA>
   281.252

> <r_qp_FISA>
   126.870

> <r_qp_PISA>
    75.748

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   882.160

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.450

> <r_qp_dip^2/V>
   0.0691540

> <r_qp_ACxDN^.5/SA>
   0.0188520

> <r_qp_glob>
   0.9193230

> <r_qp_QPpolrz>
    26.021

> <r_qp_QPlogPC16>
     8.617

> <r_qp_QPlogPoct>
    15.489

> <r_qp_QPlogPw>
    10.221

> <r_qp_QPlogPo/w>
     1.356

> <r_qp_QPlogS>
    -2.114

> <r_qp_CIQPlogS>
    -2.331

> <r_qp_QPlogHERG>
    -3.199

> <r_qp_QPPCaco>
   620.571

> <r_qp_QPlogBB>
    -0.799

> <r_qp_QPPMDCK>
   295.381

> <r_qp_QPlogKp>
    -3.015

> <r_qp_IP(eV)>
    10.385

> <r_qp_EA(eV)>
     0.378

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.353

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.872

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.539

> <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>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
1.981093

$$$$
JCN_UD_003
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.6220    0.4520   -0.5260 C   0  0  1  0  0  0
    1.5500    1.0810    0.3730 H   0  0  0  0  0  0
    2.7670    0.9920   -1.3240 C   0  0  0  0  0  0
    0.4730    0.7860   -1.4800 C   0  0  1  0  0  0
   -0.8850    0.9100   -0.7500 C   0  0  2  0  0  0
   -0.7330    1.4090    0.2170 H   0  0  0  0  0  0
   -1.5820   -0.4660   -0.5090 C   0  0  2  0  0  0
   -2.1930   -0.3660    0.4020 H   0  0  0  0  0  0
    0.3960    0.0660   -2.3060 H   0  0  0  0  0  0
    0.8840    2.0410   -2.0620 O   0  0  0  0  0  0
   -0.6940   -1.6860   -0.2930 C   0  0  0  0  0  0
   -0.9370   -2.8860   -0.8540 C   0  0  0  0  0  0
   -0.2910   -3.7400   -0.6700 H   0  0  0  0  0  0
   -1.7850   -3.0720   -1.5050 H   0  0  0  0  0  0
    0.4950   -1.5440    0.6300 C   0  0  2  0  0  0
    0.7420   -2.5250    1.0560 H   0  0  0  0  0  0
    0.1580   -0.7010    1.7230 O   0  0  0  0  0  0
    0.8450   -0.8160    2.4020 H   0  0  0  0  0  0
    1.7290   -1.0120   -0.1020 C   0  0  0  0  0  0
    2.5850   -1.1020    0.5810 H   0  0  0  0  0  0
    1.9540   -1.6480   -0.9680 H   0  0  0  0  0  0
    2.2420    2.0860   -2.1560 C   0  0  0  0  0  0
    2.8900    2.9030   -2.7870 O   0  0  0  0  0  0
   -1.9540    1.7020   -1.4990 C   0  0  0  0  0  0
   -1.9050    3.0140   -1.7750 C   0  0  0  0  0  0
   -1.0580    3.6230   -1.4760 H   0  0  0  0  0  0
   -2.7070    3.5130   -2.3100 H   0  0  0  0  0  0
   -3.1140    0.8250   -1.8620 C   0  0  2  0  0  0
   -3.4990    1.0020   -2.8710 H   0  0  0  0  0  0
   -4.1600    1.0120   -0.9190 O   0  0  0  0  0  0
   -4.2950    1.9710   -0.8280 H   0  0  0  0  0  0
   -2.5530   -0.5750   -1.7060 C   0  0  0  0  0  0
   -2.0170   -0.8690   -2.6170 H   0  0  0  0  0  0
   -3.3460   -1.3070   -1.5100 H   0  0  0  0  0  0
    4.0450    0.6140   -1.3750 C   0  0  0  0  0  0
    4.4260   -0.1990   -0.7670 H   0  0  0  0  0  0
    4.7540    1.1160   -2.0290 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 19  1  0  0  0
  3 22  1  0  0  0
  3 35  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 24  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 32  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 19  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
M  END
> <s_m_entry_id>
578

> <s_m_entry_name>
CamMedNP_druglike.580

> <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>
   262.305

> <r_qp_dipole>
     5.033

> <r_qp_SASA>
   477.105

> <r_qp_FOSA>
   251.533

> <r_qp_FISA>
   138.633

> <r_qp_PISA>
    86.938

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   837.790

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0302320

> <r_qp_ACxDN^.5/SA>
   0.0189710

> <r_qp_glob>
   0.9008280

> <r_qp_QPpolrz>
    26.278

> <r_qp_QPlogPC16>
     8.236

> <r_qp_QPlogPoct>
    15.134

> <r_qp_QPlogPw>
    10.973

> <r_qp_QPlogPo/w>
     1.028

> <r_qp_QPlogS>
    -2.512

> <r_qp_CIQPlogS>
    -2.191

> <r_qp_QPlogHERG>
    -3.551

> <r_qp_QPPCaco>
   480.001

> <r_qp_QPlogBB>
    -0.756

> <r_qp_QPPMDCK>
   223.775

> <r_qp_QPlogKp>
    -3.480

> <r_qp_IP(eV)>
    10.111

> <r_qp_EA(eV)>
     0.158

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.336

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.955

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.232

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.26705

$$$$
JCN_UD_004
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.6230    0.4470   -0.5360 C   0  0  1  0  0  0
    1.5440    1.0790    0.3610 H   0  0  0  0  0  0
    2.7690    0.9850   -1.3310 C   0  0  0  0  0  0
    0.4750    0.7780   -1.4940 C   0  0  1  0  0  0
   -0.8840    0.8990   -0.7620 C   0  0  2  0  0  0
   -0.7280    1.3850    0.2110 H   0  0  0  0  0  0
   -1.5780   -0.4800   -0.5260 C   0  0  2  0  0  0
   -2.1650   -0.3950    0.4030 H   0  0  0  0  0  0
    0.4010    0.0590   -2.3210 H   0  0  0  0  0  0
    0.8870    2.0340   -2.0720 O   0  0  0  0  0  0
   -0.6760   -1.6940   -0.3420 C   0  0  0  0  0  0
   -0.8750   -2.8670   -0.9740 C   0  0  0  0  0  0
   -0.2030   -3.7090   -0.8260 H   0  0  0  0  0  0
   -1.6980   -3.0390   -1.6590 H   0  0  0  0  0  0
    0.4760   -1.5130    0.6280 C   0  0  1  0  0  0
    0.1920   -0.8310    1.4370 H   0  0  0  0  0  0
    0.8060   -2.7540    1.2510 O   0  0  0  0  0  0
   -0.0190   -3.1070    1.6270 H   0  0  0  0  0  0
    1.7290   -1.0070   -0.0880 C   0  0  0  0  0  0
    2.5850   -1.1140    0.5920 H   0  0  0  0  0  0
    1.9630   -1.6580   -0.9420 H   0  0  0  0  0  0
    2.2460    2.0780   -2.1660 C   0  0  0  0  0  0
    2.8950    2.8950   -2.7970 O   0  0  0  0  0  0
   -1.9590    1.6960   -1.4940 C   0  0  0  0  0  0
   -1.9020    3.0030   -1.7900 C   0  0  0  0  0  0
   -1.0420    3.6090   -1.5200 H   0  0  0  0  0  0
   -2.7110    3.5040   -2.3120 H   0  0  0  0  0  0
   -3.1380    0.8300   -1.8210 C   0  0  1  0  0  0
   -3.9790    1.0240   -1.1550 H   0  0  0  0  0  0
   -3.6920    1.0720   -3.1040 O   0  0  0  0  0  0
   -4.0300    1.9840   -3.1100 H   0  0  0  0  0  0
   -2.5760   -0.5740   -1.7000 C   0  0  0  0  0  0
   -2.0620   -0.8520   -2.6290 H   0  0  0  0  0  0
   -3.3620   -1.3090   -1.4960 H   0  0  0  0  0  0
    4.0470    0.6040   -1.3790 C   0  0  0  0  0  0
    4.4240   -0.2090   -0.7690 H   0  0  0  0  0  0
    4.7580    1.1040   -2.0320 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 19  1  0  0  0
  3 22  1  0  0  0
  3 35  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 24  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 32  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 19  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
M  END
> <s_m_entry_id>
579

> <s_m_entry_name>
CamMedNP_druglike.581

> <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>
   262.305

> <r_qp_dipole>
     5.860

> <r_qp_SASA>
   478.872

> <r_qp_FOSA>
   245.344

> <r_qp_FISA>
   147.767

> <r_qp_PISA>
    85.761

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   841.288

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0408130

> <r_qp_ACxDN^.5/SA>
   0.0189010

> <r_qp_glob>
   0.8999990

> <r_qp_QPpolrz>
    26.407

> <r_qp_QPlogPC16>
     8.320

> <r_qp_QPlogPoct>
    15.366

> <r_qp_QPlogPw>
    11.031

> <r_qp_QPlogPo/w>
     0.983

> <r_qp_QPlogS>
    -2.538

> <r_qp_CIQPlogS>
    -2.191

> <r_qp_QPlogHERG>
    -3.559

> <r_qp_QPPCaco>
   393.212

> <r_qp_QPlogBB>
    -0.834

> <r_qp_QPPMDCK>
   180.381

> <r_qp_QPlogKp>
    -3.653

> <r_qp_IP(eV)>
    10.156

> <r_qp_EA(eV)>
     0.153

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.329

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.141

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.403

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.168895

$$$$
JCN_UD_024
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.6280    0.3480   -0.5130 C   0  0  1  0  0  0
    1.6170    0.9200    0.4260 H   0  0  0  0  0  0
    2.7460    0.9230   -1.3320 C   0  0  0  0  0  0
    0.4540    0.7770   -1.4000 C   0  0  1  0  0  0
   -0.8820    0.8660   -0.6460 C   0  0  2  0  0  0
   -0.7490    1.3420    0.3330 H   0  0  0  0  0  0
   -1.6200   -0.4830   -0.4880 C   0  0  2  0  0  0
   -2.2260   -0.4630    0.4280 H   0  0  0  0  0  0
    0.3470    0.1340   -2.2850 H   0  0  0  0  0  0
    0.8580    2.0730   -1.8780 O   0  0  0  0  0  0
   -0.7170   -1.7020   -0.4110 C   0  0  0  0  0  0
   -0.9080   -2.7070   -1.0950 C   0  0  0  0  0  0
   -0.2400   -3.5520   -1.0120 H   0  0  0  0  0  0
   -1.7430   -2.7440   -1.7790 H   0  0  0  0  0  0
    0.4420   -1.6400    0.5430 C   0  0  0  0  0  0
    0.5990   -2.6450    0.9540 H   0  0  0  0  0  0
    0.1930   -1.0090    1.4040 H   0  0  0  0  0  0
    1.6910   -1.1510   -0.1790 C   0  0  2  0  0  0
    1.8700   -1.7340   -1.0910 H   0  0  0  0  0  0
    2.7940   -1.3720    0.7050 O   0  0  0  0  0  0
    2.9120   -2.3330    0.8060 H   0  0  0  0  0  0
    2.2110    2.1010   -2.0360 C   0  0  0  0  0  0
    2.8490    2.9570   -2.6250 O   0  0  0  0  0  0
   -1.9200    1.6810   -1.4060 C   0  0  0  0  0  0
   -1.8480    2.8850   -1.6210 C   0  0  0  0  0  0
   -1.0000    3.4480   -1.2610 H   0  0  0  0  0  0
   -2.6330    3.3830   -2.1710 H   0  0  0  0  0  0
   -3.1010    0.8460   -1.8530 C   0  0  1  0  0  0
   -3.4940    1.1000   -3.1780 O   0  0  0  0  0  0
   -3.6280    2.0640   -3.2520 H   0  0  0  0  0  0
   -3.9380    1.0210   -1.1690 H   0  0  0  0  0  0
   -2.5520   -0.5600   -1.7020 C   0  0  0  0  0  0
   -2.0150   -0.8680   -2.6090 H   0  0  0  0  0  0
   -3.3560   -1.2890   -1.5550 H   0  0  0  0  0  0
    4.0080    0.5230   -1.5030 C   0  0  0  0  0  0
    4.4050   -0.3460   -0.9890 H   0  0  0  0  0  0
    4.6900    1.0650   -2.1530 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 18  1  0  0  0
  3 22  1  0  0  0
  3 35  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 24  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 32  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
M  END
> <s_m_entry_id>
580

> <s_m_entry_name>
CamMedNP_druglike.582

> <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>
   262.305

> <r_qp_dipole>
     6.142

> <r_qp_SASA>
   472.087

> <r_qp_FOSA>
   244.096

> <r_qp_FISA>
   142.453

> <r_qp_PISA>
    85.538

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   827.492

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0455910

> <r_qp_ACxDN^.5/SA>
   0.0191720

> <r_qp_glob>
   0.9029270

> <r_qp_QPpolrz>
    25.853

> <r_qp_QPlogPC16>
     8.168

> <r_qp_QPlogPoct>
    15.214

> <r_qp_QPlogPw>
    10.977

> <r_qp_QPlogPo/w>
     0.942

> <r_qp_QPlogS>
    -2.437

> <r_qp_CIQPlogS>
    -2.191

> <r_qp_QPlogHERG>
    -3.511

> <r_qp_QPPCaco>
   441.591

> <r_qp_QPlogBB>
    -0.782

> <r_qp_QPPMDCK>
   204.484

> <r_qp_QPlogKp>
    -3.556

> <r_qp_IP(eV)>
    10.610

> <r_qp_EA(eV)>
     0.030

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.357

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.801

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.850

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.266806

$$$$
JDW_UD_015
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.4890    0.9260   -0.4310 C   0  0  1  0  0  0
    2.3550    1.2090    0.1800 H   0  0  0  0  0  0
    1.7060    1.5110   -1.7250 O   0  0  0  0  0  0
    2.4210    1.0290   -2.1720 H   0  0  0  0  0  0
    0.2630    1.6130    0.1810 C   0  0  0  0  0  0
    0.3260    2.6920   -0.0170 H   0  0  0  0  0  0
    0.3100    1.5230    1.2710 H   0  0  0  0  0  0
   -1.0640    1.0920   -0.3240 C   0  0  0  0  0  0
   -1.6980    1.7220   -1.3290 C   0  0  0  0  0  0
   -2.6580    1.3830   -1.7070 H   0  0  0  0  0  0
   -1.6780   -0.1200    0.3400 C   0  0  1  0  0  0
   -2.6460   -0.3190   -0.1510 H   0  0  0  0  0  0
   -1.0350   -1.9130   -0.7020 H   0  0  0  0  0  0
   -0.8780   -1.4370    0.2760 C   0  0  1  0  0  0
    0.6390   -1.3300    0.5420 C   0  0  1  0  0  0
    0.8400   -0.9040    1.5350 H   0  0  0  0  0  0
    1.1890   -2.6680    0.5360 O   0  0  0  0  0  0
    1.3980   -0.6020   -0.5680 C   0  0  2  0  0  0
    0.9600   -0.8560   -1.5450 H   0  0  0  0  0  0
    2.7120   -1.3290   -0.5000 C   0  0  0  0  0  0
    3.9550   -0.9410   -0.8020 C   0  0  0  0  0  0
    4.1840    0.0460   -1.1870 H   0  0  0  0  0  0
    4.8000   -1.6130   -0.6660 H   0  0  0  0  0  0
    2.4620   -2.6650    0.0620 C   0  0  0  0  0  0
    3.2360   -3.6070    0.0850 O   0  0  0  0  0  0
   -1.2640    2.5940   -1.8100 H   0  0  0  0  0  0
   -1.9890    0.0630    1.8330 C   0  0  0  0  0  0
   -2.8680    0.7020    1.9770 H   0  0  0  0  0  0
   -1.1690    0.5300    2.3890 H   0  0  0  0  0  0
   -2.2500   -1.3480    2.3530 C   0  0  1  0  0  0
   -1.5950   -2.2500    1.3430 C   0  0  0  0  0  0
   -3.3230   -1.5490    2.4340 H   0  0  0  0  0  0
   -1.6390   -1.4950    3.6240 O   0  0  0  0  0  0
   -1.7490   -3.5820    1.3040 C   0  0  0  0  0  0
   -1.2930   -4.1760    0.5170 H   0  0  0  0  0  0
   -2.3290   -4.1120    2.0530 H   0  0  0  0  0  0
   -1.5300   -2.4470    3.7840 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  1 18  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 27  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 24 25  2  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
 30 33  1  0  0  0
 31 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
M  END
> <s_m_entry_id>
581

> <s_m_entry_name>
CamMedNP_druglike.583

> <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>
   262.305

> <r_qp_dipole>
     2.959

> <r_qp_SASA>
   476.709

> <r_qp_FOSA>
   256.062

> <r_qp_FISA>
   138.767

> <r_qp_PISA>
    81.880

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   854.015

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0102520

> <r_qp_ACxDN^.5/SA>
   0.0189860

> <r_qp_glob>
   0.9131780

> <r_qp_QPpolrz>
    26.879

> <r_qp_QPlogPC16>
     8.439

> <r_qp_QPlogPoct>
    15.099

> <r_qp_QPlogPw>
    10.939

> <r_qp_QPlogPo/w>
     1.128

> <r_qp_QPlogS>
    -2.506

> <r_qp_CIQPlogS>
    -2.191

> <r_qp_QPlogHERG>
    -3.327

> <r_qp_QPPCaco>
   478.603

> <r_qp_QPlogBB>
    -0.727

> <r_qp_QPPMDCK>
   223.070

> <r_qp_QPlogKp>
    -3.500

> <r_qp_IP(eV)>
    10.142

> <r_qp_EA(eV)>
     0.325

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.288

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.516

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.840

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.258365

$$$$
JDW_UD_016
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.4890    0.9260   -0.4310 C   0  0  1  0  0  0
    2.3550    1.2090    0.1800 H   0  0  0  0  0  0
    1.7060    1.5110   -1.7250 O   0  0  0  0  0  0
    2.4210    1.0290   -2.1720 H   0  0  0  0  0  0
    0.2630    1.6130    0.1810 C   0  0  0  0  0  0
    0.3260    2.6920   -0.0170 H   0  0  0  0  0  0
    0.3100    1.5230    1.2710 H   0  0  0  0  0  0
   -1.0640    1.0920   -0.3240 C   0  0  0  0  0  0
   -1.6980    1.7220   -1.3290 C   0  0  0  0  0  0
   -2.6580    1.3830   -1.7070 H   0  0  0  0  0  0
   -1.6780   -0.1200    0.3400 C   0  0  1  0  0  0
   -2.6460   -0.3190   -0.1510 H   0  0  0  0  0  0
   -1.0350   -1.9130   -0.7020 H   0  0  0  0  0  0
   -0.8780   -1.4370    0.2760 C   0  0  1  0  0  0
    0.6390   -1.3300    0.5420 C   0  0  1  0  0  0
    0.8400   -0.9040    1.5350 H   0  0  0  0  0  0
    1.1890   -2.6680    0.5360 O   0  0  0  0  0  0
    1.3980   -0.6020   -0.5680 C   0  0  2  0  0  0
    0.9600   -0.8560   -1.5450 H   0  0  0  0  0  0
    2.7120   -1.3290   -0.5000 C   0  0  0  0  0  0
    3.9550   -0.9410   -0.8020 C   0  0  0  0  0  0
    4.1840    0.0460   -1.1870 H   0  0  0  0  0  0
    4.8000   -1.6130   -0.6660 H   0  0  0  0  0  0
    2.4620   -2.6650    0.0620 C   0  0  0  0  0  0
    3.2360   -3.6070    0.0850 O   0  0  0  0  0  0
   -1.2640    2.5940   -1.8100 H   0  0  0  0  0  0
   -1.9890    0.0630    1.8330 C   0  0  0  0  0  0
   -2.8680    0.7020    1.9770 H   0  0  0  0  0  0
   -1.1690    0.5300    2.3890 H   0  0  0  0  0  0
   -2.2500   -1.3480    2.3530 C   0  0  1  0  0  0
   -1.5950   -2.2500    1.3430 C   0  0  0  0  0  0
   -3.3230   -1.5490    2.4340 H   0  0  0  0  0  0
   -1.6390   -1.4950    3.6240 O   0  0  0  0  0  0
   -1.7490   -3.5820    1.3040 C   0  0  0  0  0  0
   -1.2930   -4.1760    0.5170 H   0  0  0  0  0  0
   -2.3290   -4.1120    2.0530 H   0  0  0  0  0  0
   -1.5300   -2.4470    3.7840 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  1 18  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 27  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 24 25  2  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
 30 33  1  0  0  0
 31 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
M  END
> <s_m_entry_id>
582

> <s_m_entry_name>
CamMedNP_druglike.584

> <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>
   262.305

> <r_qp_dipole>
     2.959

> <r_qp_SASA>
   476.709

> <r_qp_FOSA>
   256.062

> <r_qp_FISA>
   138.767

> <r_qp_PISA>
    81.880

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   854.015

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0102520

> <r_qp_ACxDN^.5/SA>
   0.0189860

> <r_qp_glob>
   0.9131780

> <r_qp_QPpolrz>
    26.879

> <r_qp_QPlogPC16>
     8.439

> <r_qp_QPlogPoct>
    15.099

> <r_qp_QPlogPw>
    10.939

> <r_qp_QPlogPo/w>
     1.128

> <r_qp_QPlogS>
    -2.506

> <r_qp_CIQPlogS>
    -2.191

> <r_qp_QPlogHERG>
    -3.327

> <r_qp_QPPCaco>
   478.603

> <r_qp_QPlogBB>
    -0.727

> <r_qp_QPPMDCK>
   223.070

> <r_qp_QPlogKp>
    -3.500

> <r_qp_IP(eV)>
    10.142

> <r_qp_EA(eV)>
     0.325

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.288

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.516

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.840

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.258365

$$$$
ETS_UY_073_1
                    3D
 Structure written by MMmdl.
 75 78  0  0  1  0            999 V2000
    1.3720    0.6250    0.1120 C   0  0  2  0  0  0
    1.1450    0.6730    1.6500 C   0  0  0  0  0  0
    1.9960    0.2530    2.1990 H   0  0  0  0  0  0
    0.2560    0.1100    1.9570 H   0  0  0  0  0  0
    1.0140    1.7050    1.9950 H   0  0  0  0  0  0
    0.2140    1.4000   -0.5800 C   0  0  0  0  0  0
    0.4230    1.4940   -1.6540 H   0  0  0  0  0  0
    0.1370    2.4170   -0.1760 H   0  0  0  0  0  0
   -1.1390    0.7100   -0.4720 C   0  0  0  0  0  0
   -1.8730    1.2650   -1.0680 H   0  0  0  0  0  0
   -1.5010    0.6700    0.5590 H   0  0  0  0  0  0
   -1.0460   -0.6920   -1.0160 C   0  0  0  0  0  0
   -2.0050   -1.2560   -1.5320 O   0  0  0  0  0  0
    0.2220   -1.4260   -0.8370 C   0  0  0  0  0  0
    0.1960   -2.4740   -1.1130 H   0  0  0  0  0  0
    1.3030   -0.8470   -0.2880 C   0  0  0  0  0  0
    2.5180   -1.6820    0.0260 C   0  0  0  0  0  0
    2.4010   -2.6960   -0.3770 H   0  0  0  0  0  0
    2.6180   -1.7870    1.1130 H   0  0  0  0  0  0
    3.7780   -1.0580   -0.5530 C   0  0  1  0  0  0
    3.6890   -1.0670   -1.9810 O   0  0  0  0  0  0
    3.5490   -1.9860   -2.2670 H   0  0  0  0  0  0
    4.6360   -1.6870   -0.2860 H   0  0  0  0  0  0
    4.0200    0.3750   -0.0230 C   0  0  2  0  0  0
    4.2140    0.2930    1.0560 H   0  0  0  0  0  0
    2.7750    1.3160   -0.1830 C   0  0  1  0  0  0
    2.8480    2.0700    0.6080 H   0  0  0  0  0  0
    5.2800    0.9580   -0.7130 C   0  0  1  0  0  0
    5.2620    0.6470   -1.7670 H   0  0  0  0  0  0
    5.3970    2.4910   -0.7190 C   0  0  2  0  0  0
    5.3970    3.1100    0.7140 C   0  0  0  0  0  0
    6.2510    2.7750    1.3120 H   0  0  0  0  0  0
    4.5060    2.8820    1.2980 H   0  0  0  0  0  0
    5.4680    4.2020    0.6510 H   0  0  0  0  0  0
    4.1870    3.0450   -1.5010 C   0  0  0  0  0  0
    4.4050    3.1820   -2.5570 H   0  0  0  0  0  0
    3.9310    4.0460   -1.1290 H   0  0  0  0  0  0
    2.9140    2.1580   -1.4670 C   0  0  0  0  0  0
    2.9070    1.4960   -2.3410 H   0  0  0  0  0  0
    2.0690    2.8430   -1.5890 H   0  0  0  0  0  0
    6.8640    2.7090   -1.2680 C   0  0  1  0  0  0
    7.3300    3.5110   -0.6740 H   0  0  0  0  0  0
    7.6240    1.4090   -0.8350 C   0  0  0  0  0  0
    8.4440    1.6470   -0.1480 H   0  0  0  0  0  0
    8.0680    0.8820   -1.6840 H   0  0  0  0  0  0
    6.6140    0.4820   -0.1590 C   0  0  0  0  0  0
    6.6620    0.5830    0.9310 H   0  0  0  0  0  0
    6.8150   -0.5660   -0.4000 H   0  0  0  0  0  0
    7.1590    3.1210   -2.7510 C   0  0  1  0  0  0
    6.6540    2.1080   -3.8080 C   0  0  0  0  0  0
    5.5790    1.9430   -3.7040 H   0  0  0  0  0  0
    7.1260    1.1350   -3.6320 H   0  0  0  0  0  0
    6.9420    2.5150   -5.2640 C   0  0  0  0  0  0
    6.3750    3.4200   -5.5160 H   0  0  0  0  0  0
    6.5720    1.4240   -6.2560 C   0  0  0  0  0  0
    7.7370    0.6820   -6.9090 C   0  0  0  0  0  0
    7.3680   -0.1660   -8.1340 C   0  0  0  0  0  0
    8.2700   -0.5790   -8.6000 H   0  0  0  0  0  0
    6.8570    0.4360   -8.8930 H   0  0  0  0  0  0
    6.7220   -1.0090   -7.8650 H   0  0  0  0  0  0
    8.4710   -0.1990   -5.8920 C   0  0  0  0  0  0
    8.8980    0.3970   -5.0800 H   0  0  0  0  0  0
    9.3000   -0.7350   -6.3670 H   0  0  0  0  0  0
    7.7980   -0.9430   -5.4500 H   0  0  0  0  0  0
    8.4440    1.4420   -7.2690 H   0  0  0  0  0  0
    5.2750    1.2040   -6.5410 C   0  0  0  0  0  0
    4.4890    1.7780   -6.0580 H   0  0  0  0  0  0
    4.9490    0.4510   -7.2490 H   0  0  0  0  0  0
    7.9980    2.7820   -5.3850 H   0  0  0  0  0  0
    6.6990    4.5620   -3.0340 C   0  0  0  0  0  0
    7.2100    4.9720   -3.9130 H   0  0  0  0  0  0
    6.9710    5.2260   -2.2040 H   0  0  0  0  0  0
    5.6270    4.6580   -3.2050 H   0  0  0  0  0  0
    8.5980    3.2020   -2.8800 O   0  0  0  0  0  0
    8.9580    2.3010   -2.9250 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  1 26  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  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
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 28  1  0  0  0
 26 27  1  0  0  0
 26 38  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 46  1  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 30 41  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
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 49  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 49 50  1  0  0  0
 49 70  1  0  0  0
 49 74  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 69  1  0  0  0
 55 56  1  0  0  0
 55 66  2  0  0  0
 56 57  1  0  0  0
 56 61  1  0  0  0
 56 65  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
 66 67  1  0  0  0
 66 68  1  0  0  0
 70 71  1  0  0  0
 70 72  1  0  0  0
 70 73  1  0  0  0
 74 75  1  0  0  0
M  END
> <s_m_entry_id>
583

> <s_m_entry_name>
CamMedNP_druglike.585

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   428.654

> <r_qp_dipole>
     4.237

> <r_qp_SASA>
   706.416

> <r_qp_FOSA>
   556.704

> <r_qp_FISA>
   102.254

> <r_qp_PISA>
    47.458

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1408.227

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.450

> <r_qp_dip^2/V>
   0.0127450

> <r_qp_ACxDN^.5/SA>
   0.0089090

> <r_qp_glob>
   0.8601080

> <r_qp_QPpolrz>
    46.162

> <r_qp_QPlogPC16>
    12.709

> <r_qp_QPlogPoct>
    20.517

> <r_qp_QPlogPw>
     8.206

> <r_qp_QPlogPo/w>
     5.458

> <r_qp_QPlogS>
    -6.221

> <r_qp_CIQPlogS>
    -6.172

> <r_qp_QPlogHERG>
    -4.022

> <r_qp_QPPCaco>
  1062.253

> <r_qp_QPlogBB>
    -0.780

> <r_qp_QPPMDCK>
   528.079

> <r_qp_QPlogKp>
    -2.565

> <r_qp_IP(eV)>
     9.848

> <r_qp_EA(eV)>
     0.153

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     1.235

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.444

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.000701

$$$$
JDW_UD_131
                    3D
 Structure written by MMmdl.
 50 50  0  0  1  0            999 V2000
    0.8770    1.7850   -1.0220 C   0  0  0  0  0  0
    0.2200    1.2150   -2.1230 C   0  0  0  0  0  0
   -0.8140    0.2950   -1.9370 C   0  0  0  0  0  0
   -1.3020   -0.1360   -2.8050 H   0  0  0  0  0  0
   -1.1940   -0.0540   -0.6440 C   0  0  0  0  0  0
   -2.1980   -0.9510   -0.4150 O   0  0  0  0  0  0
   -2.5280   -1.2700   -1.2710 H   0  0  0  0  0  0
   -0.5580    0.5020    0.4590 C   0  0  0  0  0  0
    0.4770    1.4200    0.2710 C   0  0  0  0  0  0
    0.5180    1.4780   -3.1360 H   0  0  0  0  0  0
   -0.8640    0.2200    1.4620 H   0  0  0  0  0  0
    0.9710    1.8440    1.1420 H   0  0  0  0  0  0
    3.2800    2.1420   -1.8020 C   0  0  0  0  0  0
    2.0060    2.7670   -1.2250 C   0  0  0  0  0  0
    1.6560    3.5620   -1.8970 H   0  0  0  0  0  0
    2.2430    3.2590   -0.2730 H   0  0  0  0  0  0
    4.0350    2.9230   -1.9410 H   0  0  0  0  0  0
    3.0880    1.6900   -2.7810 H   0  0  0  0  0  0
    3.8660    1.1580   -0.9080 N   0  0  0  0  0  0
    4.3260    1.4860   -0.0670 H   0  0  0  0  0  0
    3.8110   -0.2000   -1.1620 C   0  0  0  0  0  0
    4.4360   -1.0180   -0.0460 C   0  0  0  0  0  0
    3.9060   -0.7730    0.8810 H   0  0  0  0  0  0
    5.4800   -0.7030    0.0660 H   0  0  0  0  0  0
    3.3150   -0.6950   -2.1690 O   0  0  0  0  0  0
    5.0930   -3.3670    0.7310 C   0  0  0  0  0  0
    4.3690   -2.5200   -0.3200 C   0  0  0  0  0  0
    3.3220   -2.8380   -0.3940 H   0  0  0  0  0  0
    4.8240   -2.7260   -1.2970 H   0  0  0  0  0  0
    6.1370   -3.0400    0.8120 H   0  0  0  0  0  0
    5.1120   -4.4000    0.3670 H   0  0  0  0  0  0
    5.1470   -4.1770    3.1590 C   0  0  0  0  0  0
    4.4280   -3.3220    2.1090 C   0  0  0  0  0  0
    4.4140   -2.2900    2.4770 H   0  0  0  0  0  0
    3.3820   -3.6430    2.0270 H   0  0  0  0  0  0
    4.6830   -3.9800    4.1340 H   0  0  0  0  0  0
    6.1910   -3.8500    3.2320 H   0  0  0  0  0  0
    5.5770   -6.5460    4.0320 C   0  0  0  0  0  0
    5.0820   -5.6790    2.8690 C   0  0  0  0  0  0
    4.0420   -5.9570    2.6560 H   0  0  0  0  0  0
    5.6650   -5.9170    1.9720 H   0  0  0  0  0  0
    5.3600   -7.5900    3.7800 H   0  0  0  0  0  0
    5.0000   -6.3130    4.9360 H   0  0  0  0  0  0
    7.0730   -6.3840    4.3160 C   0  0  0  0  0  0
    7.4750   -7.2680    5.4690 C   0  0  0  0  0  0
    8.5430   -7.1480    5.6660 H   0  0  0  0  0  0
    7.2660   -8.3110    5.2190 H   0  0  0  0  0  0
    6.9070   -6.9860    6.3590 H   0  0  0  0  0  0
    7.6460   -6.7200    3.4440 H   0  0  0  0  0  0
    7.2690   -5.3360    4.5410 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 14  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  8  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 12  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 18  1  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 25  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 27  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 26 31  1  0  0  0
 26 33  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 32 33  1  0  0  0
 32 36  1  0  0  0
 32 37  1  0  0  0
 32 39  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 44 45  1  0  0  0
 44 49  1  0  0  0
 44 50  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
584

> <s_m_entry_name>
CamMedNP_druglike.586

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
12

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   291.433

> <r_qp_dipole>
     3.781

> <r_qp_SASA>
   653.756

> <r_qp_FOSA>
   428.976

> <r_qp_FISA>
    92.506

> <r_qp_PISA>
   132.274

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1133.468

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0126130

> <r_qp_ACxDN^.5/SA>
   0.0070300

> <r_qp_glob>
   0.8041840

> <r_qp_QPpolrz>
    32.765

> <r_qp_QPlogPC16>
    10.778

> <r_qp_QPlogPoct>
    14.767

> <r_qp_QPlogPw>
     7.759

> <r_qp_QPlogPo/w>
     3.708

> <r_qp_QPlogS>
    -4.200

> <r_qp_CIQPlogS>
    -3.448

> <r_qp_QPlogHERG>
    -3.957

> <r_qp_QPPCaco>
   916.643

> <r_qp_QPlogBB>
    -1.113

> <r_qp_QPPMDCK>
   664.688

> <r_qp_QPlogKp>
    -1.606

> <r_qp_IP(eV)>
     8.968

> <r_qp_EA(eV)>
    -0.335

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.143

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    19.657

> <r_qp_PSA>
    59.449

> <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>
21

> <r_qp_Jm>
0.45574

$$$$
PTA_UDS_255
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    0.9000    0.5510    0.1220 C   0  0  0  0  0  0
   -0.3890    1.1400    0.1910 C   0  0  0  0  0  0
   -0.4720    2.2260    0.2300 H   0  0  0  0  0  0
   -1.5690    0.3860    0.2130 C   0  0  0  0  0  0
   -2.8960    1.0820    0.2870 C   0  0  0  0  0  0
   -2.7820    2.1700    0.3190 H   0  0  0  0  0  0
   -3.4320    0.7800    1.1930 H   0  0  0  0  0  0
   -3.5000    0.8390   -0.5920 H   0  0  0  0  0  0
   -1.4480   -0.9960    0.1640 C   0  0  0  0  0  0
   -2.5240   -1.8390    0.1780 O   0  0  0  0  0  0
   -3.3430   -1.3210    0.2270 H   0  0  0  0  0  0
   -0.1910   -1.6020    0.0950 C   0  0  0  0  0  0
   -0.1850   -2.6880    0.0600 H   0  0  0  0  0  0
    1.0190   -0.8610    0.0720 C   0  0  0  0  0  0
    2.3260   -1.4680    0.0010 C   0  0  0  0  0  0
    3.4890   -0.6480   -0.0180 C   0  0  0  0  0  0
    3.3220    0.7480    0.0340 C   0  0  0  0  0  0
    4.2060    1.3760    0.0200 H   0  0  0  0  0  0
    2.0620    1.3490    0.1030 C   0  0  0  0  0  0
    1.8660    2.7100    0.1540 O   0  0  0  0  0  0
    3.0080    3.5580    0.1380 C   0  0  0  0  0  0
    3.6420    3.3830    1.0140 H   0  0  0  0  0  0
    2.6550    4.5920    0.1860 H   0  0  0  0  0  0
    3.5720    3.4420   -0.7930 H   0  0  0  0  0  0
    2.5280   -2.8690   -0.0520 C   0  0  0  0  0  0
    1.6920   -3.5620   -0.0420 H   0  0  0  0  0  0
    3.7960   -3.4350   -0.1200 C   0  0  0  0  0  0
    3.8840   -4.7960   -0.1670 O   0  0  0  0  0  0
    4.8210   -5.0520   -0.2120 H   0  0  0  0  0  0
    4.9230   -2.6360   -0.1380 C   0  0  0  0  0  0
    5.9120   -3.0830   -0.1910 H   0  0  0  0  0  0
    4.7860   -1.2420   -0.0870 C   0  0  0  0  0  0
    6.0470   -0.4130   -0.1090 C   0  0  0  0  0  0
    6.9440   -1.0400   -0.1640 H   0  0  0  0  0  0
    6.1260    0.1850    0.8040 H   0  0  0  0  0  0
    6.0560    0.2420   -0.9860 H   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  9  2  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 12  1  0  0  0
 10 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  2  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 32  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
 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
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
M  END
> <s_m_entry_id>
585

> <s_m_entry_name>
CamMedNP_druglike.587

> <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>
   268.312

> <r_qp_dipole>
     3.437

> <r_qp_SASA>
   516.654

> <r_qp_FOSA>
   251.665

> <r_qp_FISA>
    99.593

> <r_qp_PISA>
   165.395

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   882.605

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0133850

> <r_qp_ACxDN^.5/SA>
   0.0061590

> <r_qp_glob>
   0.8612770

> <r_qp_QPpolrz>
    28.821

> <r_qp_QPlogPC16>
     8.725

> <r_qp_QPlogPoct>
    13.386

> <r_qp_QPlogPw>
     7.249

> <r_qp_QPlogPo/w>
     3.135

> <r_qp_QPlogS>
    -4.154

> <r_qp_CIQPlogS>
    -4.445

> <r_qp_QPlogHERG>
    -4.565

> <r_qp_QPPCaco>
  1125.784

> <r_qp_QPlogBB>
    -0.512

> <r_qp_QPPMDCK>
   562.299

> <r_qp_QPlogKp>
    -2.484

> <r_qp_IP(eV)>
     7.922

> <r_qp_EA(eV)>
     0.571

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.348

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.767

> <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>
20

> <r_qp_Jm>
0.06174

$$$$
PTA_UDS_255C
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.3060    0.6870    0.1520 C   0  0  0  0  0  0
    0.0810    1.4010    0.1400 C   0  0  0  0  0  0
    0.1000    2.4840    0.2670 H   0  0  0  0  0  0
   -1.1610    0.7770   -0.0290 C   0  0  0  0  0  0
   -2.4140    1.6010   -0.0300 C   0  0  0  0  0  0
   -2.2000    2.6660    0.1110 H   0  0  0  0  0  0
   -3.0750    1.2870    0.7840 H   0  0  0  0  0  0
   -2.9370    1.4940   -0.9860 H   0  0  0  0  0  0
   -1.1690   -0.6020   -0.1900 C   0  0  0  0  0  0
   -2.3160   -1.3240   -0.3630 O   0  0  0  0  0  0
   -3.0820   -0.7280   -0.3540 H   0  0  0  0  0  0
    0.0230   -1.3300   -0.1820 C   0  0  0  0  0  0
   -0.0720   -2.4040   -0.3140 H   0  0  0  0  0  0
    2.5360   -1.4560   -0.0010 C   0  0  0  0  0  0
    3.7670   -0.7650    0.1750 C   0  0  0  0  0  0
    1.2940   -0.7220   -0.0120 C   0  0  0  0  0  0
    3.7300    0.6330    0.3340 C   0  0  0  0  0  0
    4.6670    1.1640    0.4690 H   0  0  0  0  0  0
    2.5350    1.3560    0.3250 C   0  0  0  0  0  0
    2.4670    2.7220    0.4780 O   0  0  0  0  0  0
    3.6790    3.4430    0.6570 C   0  0  0  0  0  0
    3.4250    4.5020    0.7600 H   0  0  0  0  0  0
    4.3310    3.3420   -0.2170 H   0  0  0  0  0  0
    4.1910    3.1350    1.5740 H   0  0  0  0  0  0
    2.6060   -2.8620   -0.1580 C   0  0  0  0  0  0
    1.7110   -3.4610   -0.2980 H   0  0  0  0  0  0
    3.8140   -3.5510   -0.1440 C   0  0  0  0  0  0
    3.7750   -4.9060   -0.3040 O   0  0  0  0  0  0
    4.6810   -5.2560   -0.2740 H   0  0  0  0  0  0
    5.0070   -2.8780    0.0270 C   0  0  0  0  0  0
    5.9480   -3.4210    0.0370 H   0  0  0  0  0  0
    5.0000   -1.4850    0.1880 C   0  0  0  0  0  0
    6.3300   -0.7950    0.3710 C   0  0  0  0  0  0
    7.1620   -1.5070    0.3530 H   0  0  0  0  0  0
    6.3630   -0.2820    1.3380 H   0  0  0  0  0  0
    6.5010   -0.0770   -0.4380 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  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  9  2  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 12  1  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 12 16  2  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 14 25  1  0  0  0
 15 17  1  0  0  0
 15 32  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
 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
 27 30  1  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
M  END
> <s_m_entry_id>
586

> <s_m_entry_name>
CamMedNP_druglike.588

> <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>
   268.312

> <r_qp_dipole>
     3.425

> <r_qp_SASA>
   516.426

> <r_qp_FOSA>
   251.684

> <r_qp_FISA>
    99.570

> <r_qp_PISA>
   165.172

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   882.373

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0132970

> <r_qp_ACxDN^.5/SA>
   0.0061620

> <r_qp_glob>
   0.8615070

> <r_qp_QPpolrz>
    28.810

> <r_qp_QPlogPC16>
     8.722

> <r_qp_QPlogPoct>
    13.381

> <r_qp_QPlogPw>
     7.246

> <r_qp_QPlogPo/w>
     3.134

> <r_qp_QPlogS>
    -4.150

> <r_qp_CIQPlogS>
    -4.445

> <r_qp_QPlogHERG>
    -4.561

> <r_qp_QPPCaco>
  1126.362

> <r_qp_QPlogBB>
    -0.512

> <r_qp_QPPMDCK>
   562.611

> <r_qp_QPlogKp>
    -2.485

> <r_qp_IP(eV)>
     7.926

> <r_qp_EA(eV)>
     0.570

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.348

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.752

> <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>
20

> <r_qp_Jm>
0.062269

$$$$
SE_UB_19_71
                    3D
 Structure written by MMmdl.
 50 54  0  0  1  0            999 V2000
    0.3610    1.9210   -0.9660 C   0  0  0  0  0  0
   -0.6540    2.8060   -1.3820 C   0  0  0  0  0  0
   -0.9740    3.6180   -0.7370 H   0  0  0  0  0  0
   -1.2480    2.6290   -2.6380 C   0  0  0  0  0  0
   -2.0300    3.3100   -2.9630 H   0  0  0  0  0  0
   -0.8450    1.5880   -3.4730 C   0  0  0  0  0  0
   -1.3180    1.4660   -4.4440 H   0  0  0  0  0  0
    0.1590    0.6960   -3.0820 C   0  0  0  0  0  0
    0.4690   -0.1130   -3.7350 H   0  0  0  0  0  0
    0.7450    0.8870   -1.8240 C   0  0  0  0  0  0
    1.7390    0.1720   -1.1890 N   0  0  0  0  0  0
    2.0100    0.7280    0.0340 C   0  0  0  0  0  0
    1.1580    1.8020    0.2040 C   0  0  0  0  0  0
    3.0220    0.2230    1.0360 C   0  0  0  0  0  0
    2.5490   -1.1050    1.6620 C   0  0  0  0  0  0
    2.3160   -1.8290    0.8670 H   0  0  0  0  0  0
    1.6140   -0.9780    2.2200 H   0  0  0  0  0  0
    4.3910   -0.0270    0.3650 C   0  0  0  0  0  0
    4.8130    0.9100   -0.0230 H   0  0  0  0  0  0
    4.2730   -0.6830   -0.5090 H   0  0  0  0  0  0
    3.2110    1.2660    2.0910 N   0  0  0  0  0  0
    3.7700    2.0180    1.6860 H   0  0  0  0  0  0
    1.9430    1.8660    2.5600 C   0  0  0  0  0  0
    2.1690    2.5670    3.3710 H   0  0  0  0  0  0
    1.3020    1.0930    3.0000 H   0  0  0  0  0  0
    1.1840    2.6190    1.4470 C   0  0  0  0  0  0
    1.6880    3.5700    1.2360 H   0  0  0  0  0  0
    0.1660    2.8460    1.7840 H   0  0  0  0  0  0
    2.1930   -0.6420   -1.5780 H   0  0  0  0  0  0
    3.6080   -1.7190    2.5820 C   0  0  0  0  0  0
    3.2040   -2.6700    2.9480 H   0  0  0  0  0  0
    3.7660   -1.0810    3.4610 H   0  0  0  0  0  0
    4.8700   -1.9460    1.8560 N   0  0  0  0  0  0
    5.8820   -2.5780    2.7260 C   0  0  0  0  0  0
    5.5470   -4.0050    3.1040 C   0  0  0  0  0  0
    6.0470   -1.9710    3.6260 H   0  0  0  0  0  0
    6.8470   -2.6200    2.2030 H   0  0  0  0  0  0
    5.3940   -0.6800    1.3200 C   0  0  0  0  0  0
    6.3130   -0.8740    0.7540 H   0  0  0  0  0  0
    5.6590    0.0120    2.1300 H   0  0  0  0  0  0
    5.4510   -4.3830    4.4520 C   0  0  0  0  0  0
    5.6100   -3.6530    5.2420 H   0  0  0  0  0  0
    5.1450   -5.7000    4.7960 C   0  0  0  0  0  0
    5.0700   -5.9840    5.8430 H   0  0  0  0  0  0
    4.9350   -6.6530    3.8000 C   0  0  0  0  0  0
    4.6940   -7.6770    4.0710 H   0  0  0  0  0  0
    5.0320   -6.2910    2.4580 C   0  0  0  0  0  0
    4.8670   -7.0310    1.6810 H   0  0  0  0  0  0
    5.3400   -4.9750    2.1110 C   0  0  0  0  0  0
    5.4080   -4.6990    1.0610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 29  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 30  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 38  1  0  0  0
 21 22  1  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 28  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 35 41  2  0  0  0
 35 49  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
587

> <s_m_entry_name>
CamMedNP_druglike.589

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <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>
   331.460

> <r_qp_dipole>
     1.980

> <r_qp_SASA>
   632.891

> <r_qp_FOSA>
   241.824

> <r_qp_FISA>
    20.788

> <r_qp_PISA>
   370.278

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1121.053

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0034970

> <r_qp_ACxDN^.5/SA>
   0.0067040

> <r_qp_glob>
   0.8246200

> <r_qp_QPpolrz>
    40.962

> <r_qp_QPlogPC16>
    11.830

> <r_qp_QPlogPoct>
    17.819

> <r_qp_QPlogPw>
     9.345

> <r_qp_QPlogPo/w>
     4.081

> <r_qp_QPlogS>
    -3.742

> <r_qp_CIQPlogS>
    -3.511

> <r_qp_QPlogHERG>
    -7.588

> <r_qp_QPPCaco>
   391.351

> <r_qp_QPlogBB>
     1.036

> <r_qp_QPPMDCK>
   219.645

> <r_qp_QPlogKp>
    -4.531

> <r_qp_IP(eV)>
     8.190

> <r_qp_EA(eV)>
     0.016

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.906

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    28.363

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
0

> <i_qp_#in56>
24

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.001766

$$$$
PTA_UDS_317
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    0.9020    0.8700   -0.6900 C   0  0  1  0  0  0
    0.7220    0.9930   -2.2190 C   0  0  0  0  0  0
    1.2710    0.2330   -2.7710 H   0  0  0  0  0  0
    1.0310    1.9740   -2.5900 H   0  0  0  0  0  0
   -0.3200    0.8810   -2.5310 H   0  0  0  0  0  0
   -0.2710    1.6530   -0.0130 C   0  0  0  0  0  0
   -0.3330    2.6750   -0.4030 H   0  0  0  0  0  0
   -0.0740    1.7480    1.0630 H   0  0  0  0  0  0
   -1.6440    1.0050   -0.1780 C   0  0  0  0  0  0
   -1.9890    1.0900   -1.2130 H   0  0  0  0  0  0
   -2.3730    1.5640    0.4220 H   0  0  0  0  0  0
   -1.6560   -0.4520    0.2660 C   0  0  0  0  0  0
   -2.6550   -0.8700    0.0880 H   0  0  0  0  0  0
   -1.5200   -0.4700    1.3560 H   0  0  0  0  0  0
   -0.5580   -1.3270   -0.3950 C   0  0  2  0  0  0
   -0.5970   -2.6980    0.3240 C   0  0  0  0  0  0
    0.0460   -3.4400   -0.1620 H   0  0  0  0  0  0
   -1.6110   -3.1160    0.3130 H   0  0  0  0  0  0
   -0.2840   -2.6100    1.3700 H   0  0  0  0  0  0
    0.8270   -0.6170   -0.1820 C   0  0  1  0  0  0
    0.9240   -0.5510    0.9150 H   0  0  0  0  0  0
    2.0590   -1.4250   -0.6290 C   0  0  0  0  0  0
    2.1430   -1.4750   -1.7160 H   0  0  0  0  0  0
    1.9880   -2.4600   -0.2810 H   0  0  0  0  0  0
    3.3360   -0.8410   -0.0340 C   0  0  0  0  0  0
    4.1900   -1.4510   -0.3540 H   0  0  0  0  0  0
    3.2820   -0.9560    1.0580 H   0  0  0  0  0  0
    3.5830    0.6370   -0.3670 C   0  0  2  0  0  0
    4.6820    1.2140    0.6020 C   0  0  0  0  0  0
    5.5100    2.2130   -0.2320 C   0  0  2  0  0  0
    6.4900    1.7460   -0.4140 H   0  0  0  0  0  0
    5.7900    3.5360    0.4630 C   0  0  0  0  0  0
    4.8800    4.0480    0.7820 H   0  0  0  0  0  0
    6.3440    4.2090   -0.1990 H   0  0  0  0  0  0
    6.3990    3.3700    1.3580 H   0  0  0  0  0  0
    4.2490    1.6750    1.4970 H   0  0  0  0  0  0
    5.3480    0.4160    0.9540 H   0  0  0  0  0  0
    2.2790    1.4980   -0.1950 C   0  0  1  0  0  0
    2.1340    1.5340    0.8980 H   0  0  0  0  0  0
   -0.8440   -1.6520   -1.8620 C   0  0  0  0  0  0
   -0.0720   -2.1830   -2.6460 O   0  0  0  0  0  0
   -2.0960   -1.3640   -2.2640 O   0  0  0  0  0  0
   -2.1310   -1.6500   -3.2000 H   0  0  0  0  0  0
    4.3060    0.8370   -1.7180 C   0  0  1  0  0  0
    3.5430    0.6490   -2.8820 O   0  0  0  0  0  0
    3.4260   -0.3080   -3.0060 H   0  0  0  0  0  0
    5.1780    0.1720   -1.7940 H   0  0  0  0  0  0
    4.7830    2.2830   -1.5850 C   0  0  1  0  0  0
    5.4770    2.5440   -2.3930 H   0  0  0  0  0  0
    3.5850    3.2400   -1.6450 C   0  0  0  0  0  0
    3.1270    3.1710   -2.6390 H   0  0  0  0  0  0
    3.9310    4.2770   -1.5560 H   0  0  0  0  0  0
    2.5070    2.9810   -0.5890 C   0  0  0  0  0  0
    1.5830    3.4740   -0.9050 H   0  0  0  0  0  0
    2.7940    3.5180    0.3240 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 38  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 40  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
 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 27  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 28 38  1  0  0  0
 28 44  1  0  0  0
 29 30  1  0  0  0
 29 36  1  0  0  0
 29 37  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 48  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 38 53  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 47  1  0  0  0
 44 48  1  0  0  0
 45 46  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
M  END
> <s_m_entry_id>
588

> <s_m_entry_name>
CamMedNP_druglike.590

> <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>
   320.471

> <r_qp_dipole>
     2.401

> <r_qp_SASA>
   515.433

> <r_qp_FOSA>
   431.161

> <r_qp_FISA>
    84.272

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1006.803

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0057260

> <r_qp_ACxDN^.5/SA>
   0.0101520

> <r_qp_glob>
   0.9425170

> <r_qp_QPpolrz>
    32.854

> <r_qp_QPlogPC16>
     9.050

> <r_qp_QPlogPoct>
    15.439

> <r_qp_QPlogPw>
     7.665

> <r_qp_QPlogPo/w>
     3.845

> <r_qp_QPlogS>
    -3.933

> <r_qp_CIQPlogS>
    -4.073

> <r_qp_QPlogHERG>
    -0.655

> <r_qp_QPPCaco>
   398.427

> <r_qp_QPlogBB>
    -0.189

> <r_qp_QPPMDCK>
   232.709

> <r_qp_QPlogKp>
    -2.881

> <r_qp_IP(eV)>
    10.476

> <r_qp_EA(eV)>
    -1.049

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.376

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.998

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.930

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.049188

$$$$
PTA_UDS_318
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    0.9050    0.8800   -0.6450 C   0  0  1  0  0  0
    0.7870    1.0220   -2.1790 C   0  0  0  0  0  0
    1.4640    0.3640   -2.7220 H   0  0  0  0  0  0
    0.9760    2.0480   -2.5060 H   0  0  0  0  0  0
   -0.2140    0.7870   -2.5470 H   0  0  0  0  0  0
   -0.2930    1.6550   -0.0080 C   0  0  0  0  0  0
   -0.3410    2.6810   -0.3880 H   0  0  0  0  0  0
   -0.1390    1.7370    1.0770 H   0  0  0  0  0  0
   -1.6570    1.0080   -0.2400 C   0  0  0  0  0  0
   -1.9490    1.0900   -1.2910 H   0  0  0  0  0  0
   -2.4140    1.5670    0.3240 H   0  0  0  0  0  0
   -1.6870   -0.4490    0.2060 C   0  0  0  0  0  0
   -2.6810   -0.8640   -0.0010 H   0  0  0  0  0  0
   -1.5830   -0.4680    1.3000 H   0  0  0  0  0  0
   -0.5700   -1.3230   -0.4230 C   0  0  2  0  0  0
   -0.6310   -2.6970    0.2870 C   0  0  0  0  0  0
    0.0240   -3.4380   -0.1860 H   0  0  0  0  0  0
   -1.6450   -3.1140    0.2460 H   0  0  0  0  0  0
   -0.3460   -2.6160    1.3420 H   0  0  0  0  0  0
    0.8090   -0.6150   -0.1620 C   0  0  1  0  0  0
    0.8710   -0.5630    0.9380 H   0  0  0  0  0  0
    2.0540   -1.4170   -0.5820 C   0  0  0  0  0  0
    2.1840   -1.4350   -1.6670 H   0  0  0  0  0  0
    1.9700   -2.4600   -0.2620 H   0  0  0  0  0  0
    3.3050   -0.8430    0.0770 C   0  0  0  0  0  0
    4.1650   -1.4630   -0.2060 H   0  0  0  0  0  0
    3.1950   -0.9480    1.1650 H   0  0  0  0  0  0
    3.5660    0.6300   -0.2670 C   0  0  2  0  0  0
    4.7210    1.2560    0.6070 C   0  0  2  0  0  0
    5.5230    2.1690   -0.3490 C   0  0  2  0  0  0
    6.4720    1.6680   -0.5950 H   0  0  0  0  0  0
    5.9040    3.5140    0.2540 C   0  0  0  0  0  0
    5.0390    4.0770    0.6130 H   0  0  0  0  0  0
    6.4280    4.1310   -0.4840 H   0  0  0  0  0  0
    6.5760    3.3700    1.1070 H   0  0  0  0  0  0
    4.3300    1.8090    1.4690 H   0  0  0  0  0  0
    5.6240    0.2750    1.1110 O   0  0  0  0  0  0
    5.1830   -0.1810    1.8470 H   0  0  0  0  0  0
    2.2660    1.5010   -0.0910 C   0  0  1  0  0  0
    2.1040    1.5320    1.0000 H   0  0  0  0  0  0
   -0.8170   -1.6410   -1.8990 C   0  0  0  0  0  0
   -0.0040   -2.1020   -2.6850 O   0  0  0  0  0  0
   -2.0860   -1.4390   -2.3070 O   0  0  0  0  0  0
   -2.0890   -1.7140   -3.2480 H   0  0  0  0  0  0
    4.1510    0.7890   -1.6820 C   0  0  0  0  0  0
    4.9730    0.0800   -1.8500 H   0  0  0  0  0  0
    3.4420    0.6430   -2.4940 H   0  0  0  0  0  0
    4.6890    2.2160   -1.6380 C   0  0  1  0  0  0
    5.3280    2.4220   -2.5040 H   0  0  0  0  0  0
    3.5130    3.1960   -1.6320 C   0  0  0  0  0  0
    2.9840    3.1040   -2.5880 H   0  0  0  0  0  0
    3.8810    4.2290   -1.5980 H   0  0  0  0  0  0
    2.5160    2.9800   -0.4890 C   0  0  0  0  0  0
    1.5890    3.5100   -0.7240 H   0  0  0  0  0  0
    2.9010    3.4980    0.3980 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 39  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 41  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
 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 27  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 28 39  1  0  0  0
 28 45  1  0  0  0
 29 30  1  0  0  0
 29 36  1  0  0  0
 29 37  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 48  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 53  1  0  0  0
 41 42  2  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
M  END
> <s_m_entry_id>
589

> <s_m_entry_name>
CamMedNP_druglike.591

> <i_qp_#stars>
2

> <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>
   320.471

> <r_qp_dipole>
     3.588

> <r_qp_SASA>
   518.144

> <r_qp_FOSA>
   418.790

> <r_qp_FISA>
    99.354

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1011.598

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0127300

> <r_qp_ACxDN^.5/SA>
   0.0100990

> <r_qp_glob>
   0.9405610

> <r_qp_QPpolrz>
    33.046

> <r_qp_QPlogPC16>
     9.186

> <r_qp_QPlogPoct>
    15.674

> <r_qp_QPlogPw>
     7.774

> <r_qp_QPlogPo/w>
     3.769

> <r_qp_QPlogS>
    -3.979

> <r_qp_CIQPlogS>
    -4.073

> <r_qp_QPlogHERG>
    -0.686

> <r_qp_QPPCaco>
   286.636

> <r_qp_QPlogBB>
    -0.306

> <r_qp_QPPMDCK>
   163.014

> <r_qp_QPlogKp>
    -3.159

> <r_qp_IP(eV)>
    10.636

> <r_qp_EA(eV)>
    -1.010

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.387

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.996

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.330

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.023327

$$$$
PTA_UDS_117_1
                    3D
 Structure written by MMmdl.
 45 46  0  0  1  0            999 V2000
    0.4490    0.0920    1.5750 C   0  0  0  0  0  0
    1.3570    0.4120    2.0780 H   0  0  0  0  0  0
   -0.4910    1.0680    1.2370 C   0  0  0  0  0  0
   -0.2830    2.1060    1.4860 H   0  0  0  0  0  0
   -1.6720    0.7060    0.5880 C   0  0  0  0  0  0
   -2.5850    1.6690    0.2510 O   0  0  0  0  0  0
   -2.2550    2.5370    0.5360 H   0  0  0  0  0  0
   -1.9490   -0.6300    0.2660 C   0  0  0  0  0  0
   -3.2220   -1.0080   -0.4600 C   0  0  0  0  0  0
   -3.1000   -0.8500   -1.9540 C   0  0  0  0  0  0
   -3.0150    0.1890   -2.2740 H   0  0  0  0  0  0
   -3.1010   -1.8080   -2.9010 C   0  0  0  0  0  0
   -2.9790   -1.4420   -4.3580 C   0  0  0  0  0  0
   -2.8990   -0.3600   -4.5110 H   0  0  0  0  0  0
   -3.8570   -1.7920   -4.9110 H   0  0  0  0  0  0
   -2.0860   -1.9050   -4.7910 H   0  0  0  0  0  0
   -3.2080   -3.2850   -2.6440 C   0  0  0  0  0  0
   -3.2940   -3.5430   -1.5870 H   0  0  0  0  0  0
   -2.3210   -3.7980   -3.0330 H   0  0  0  0  0  0
   -4.0900   -3.6910   -3.1510 H   0  0  0  0  0  0
   -4.0440   -0.3690   -0.1130 H   0  0  0  0  0  0
   -3.5370   -2.0140   -0.1700 H   0  0  0  0  0  0
   -0.9920   -1.5990    0.6090 C   0  0  0  0  0  0
   -1.2600   -2.9110    0.2900 O   0  0  0  0  0  0
   -0.4870   -3.4510    0.5940 H   0  0  0  0  0  0
    0.2070   -1.2470    1.2620 C   0  0  0  0  0  0
    1.1870   -2.3170    1.6010 C   0  0  0  0  0  0
    2.4810   -1.9540    2.3000 C   0  0  0  0  0  0
    3.3530   -3.1850    2.5550 C   0  0  0  0  0  0
    4.6410   -2.8160    3.2480 C   0  0  0  0  0  0
    3.5800   -3.6950    1.6090 H   0  0  0  0  0  0
    2.8080   -3.9200    3.1620 H   0  0  0  0  0  0
    2.2390   -1.4740    3.2550 H   0  0  0  0  0  0
    3.0290   -1.2420    1.6720 H   0  0  0  0  0  0
    0.8900   -3.4710    1.2880 O   0  0  0  0  0  0
    4.7160   -2.7930    4.6480 C   0  0  0  0  0  0
    3.8480   -3.0580    5.2480 H   0  0  0  0  0  0
    5.9030   -2.4330    5.2880 C   0  0  0  0  0  0
    5.9530   -2.4210    6.3740 H   0  0  0  0  0  0
    7.0250   -2.0870    4.5360 C   0  0  0  0  0  0
    7.9480   -1.8070    5.0350 H   0  0  0  0  0  0
    6.9610   -2.1010    3.1440 C   0  0  0  0  0  0
    7.8350   -1.8310    2.5580 H   0  0  0  0  0  0
    5.7740   -2.4620    2.5020 C   0  0  0  0  0  0
    5.7390   -2.4660    1.4150 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 26  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 23  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 12 17  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  1  0  0  0
 17 20  1  0  0  0
 23 24  1  0  0  0
 23 26  2  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 35  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 34  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 30 36  2  0  0  0
 30 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
590

> <s_m_entry_name>
CamMedNP_druglike.592

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   310.392

> <r_qp_dipole>
     5.728

> <r_qp_SASA>
   632.709

> <r_qp_FOSA>
   247.369

> <r_qp_FISA>
    90.289

> <r_qp_PISA>
   295.050

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.917

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0300230

> <r_qp_ACxDN^.5/SA>
   0.0039510

> <r_qp_glob>
   0.8109980

> <r_qp_QPpolrz>
    35.265

> <r_qp_QPlogPC16>
    11.285

> <r_qp_QPlogPoct>
    14.426

> <r_qp_QPlogPw>
     6.025

> <r_qp_QPlogPo/w>
     4.804

> <r_qp_QPlogS>
    -4.690

> <r_qp_CIQPlogS>
    -5.216

> <r_qp_QPlogHERG>
    -5.997

> <r_qp_QPPCaco>
  1379.383

> <r_qp_QPlogBB>
    -0.834

> <r_qp_QPPMDCK>
   700.378

> <r_qp_QPlogKp>
    -1.376

> <r_qp_IP(eV)>
     9.194

> <r_qp_EA(eV)>
     0.581

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.769

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.786

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.033638

$$$$
SE_UB_17_66R
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
   -2.7600   -1.0810   -1.8820 C   0  0  0  0  0  0
   -1.7930   -0.1970   -1.4190 C   0  0  0  0  0  0
   -1.8520    0.3530   -0.1340 C   0  0  0  0  0  0
   -2.9380    0.0130    0.6900 C   0  0  0  0  0  0
   -3.9110   -0.8760    0.2250 C   0  0  0  0  0  0
   -3.8250   -1.4260   -1.0490 C   0  0  0  0  0  0
   -0.8000    1.3740    0.3200 C   0  0  2  0  0  0
   -2.2330    1.8800    2.2320 C   0  0  0  0  0  0
   -3.0710    0.6050    2.0790 C   0  0  0  0  0  0
    0.6290    0.9640   -0.0080 C   0  0  0  0  0  0
    1.5470    1.8920   -0.5400 C   0  0  0  0  0  0
    1.0740   -0.3260    0.2750 C   0  0  0  0  0  0
    2.8720    1.5120   -0.7750 C   0  0  0  0  0  0
    2.3970   -0.6920    0.0460 C   0  0  0  0  0  0
    3.3010    0.2190   -0.4790 C   0  0  0  0  0  0
   -0.8620    1.7110    1.7530 N   0  0  0  0  0  0
   -4.8160   -2.2930   -1.4340 O   0  0  0  0  0  0
   -2.6860   -1.5000   -2.8820 H   0  0  0  0  0  0
   -0.9670    0.0640   -2.0730 H   0  0  0  0  0  0
   -4.7540   -1.1450    0.8530 H   0  0  0  0  0  0
   -1.0000    2.3050   -0.2190 H   0  0  0  0  0  0
   -2.2020    2.2000    3.2770 H   0  0  0  0  0  0
   -2.6880    2.6970    1.6620 H   0  0  0  0  0  0
   -2.7400   -0.1320    2.8240 H   0  0  0  0  0  0
   -4.1250    0.8070    2.2960 H   0  0  0  0  0  0
    0.3720   -1.0540    0.6650 H   0  0  0  0  0  0
   -0.3910    0.9910    2.2940 H   0  0  0  0  0  0
   -4.6470   -2.5980   -2.3320 H   0  0  0  0  0  0
    3.5840    2.2140   -1.1870 H   0  0  0  0  0  0
    1.0640    3.1380   -0.8090 O   0  0  0  0  0  0
    1.9520    4.1300   -1.3070 C   0  0  0  0  0  0
    2.7690    4.3210   -0.6040 H   0  0  0  0  0  0
    2.3650    3.8460   -2.2810 H   0  0  0  0  0  0
    1.3540    5.0320   -1.4190 H   0  0  0  0  0  0
    4.3290   -0.0660   -0.6630 H   0  0  0  0  0  0
    2.9700   -2.4790    0.4520 Br  0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 16  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 30  1  0  0  0
 12 14  2  0  0  0
 12 26  1  0  0  0
 13 15  2  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 35  1  0  0  0
 16 27  1  0  0  0
 17 28  1  0  0  0
 30 31  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>
591

> <s_m_entry_name>
CamMedNP_druglike.593

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   334.212

> <r_qp_dipole>
     2.807

> <r_qp_SASA>
   542.215

> <r_qp_FOSA>
   198.892

> <r_qp_FISA>
    72.397

> <r_qp_PISA>
   193.427

> <r_qp_WPSA>
    77.499

> <r_qp_volume>
   923.763

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0085300

> <r_qp_ACxDN^.5/SA>
   0.0078250

> <r_qp_glob>
   0.8459930

> <r_qp_QPpolrz>
    31.378

> <r_qp_QPlogPC16>
     9.619

> <r_qp_QPlogPoct>
    14.910

> <r_qp_QPlogPw>
     8.302

> <r_qp_QPlogPo/w>
     3.102

> <r_qp_QPlogS>
    -3.693

> <r_qp_CIQPlogS>
    -4.395

> <r_qp_QPlogHERG>
    -5.673

> <r_qp_QPPCaco>
   508.461

> <r_qp_QPlogBB>
     0.357

> <r_qp_QPPMDCK>
   700.276

> <r_qp_QPlogKp>
    -4.043

> <r_qp_IP(eV)>
     9.060

> <r_qp_EA(eV)>
     0.211

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.382

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.546

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    42.898

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.006138

$$$$
SE_UB_19_57R
                    3D
 Structure written by MMmdl.
 39 42  0  0  1  0            999 V2000
    0.7790    1.0980   -0.2380 C   0  0  0  0  0  0
   -0.3440    1.9250   -0.0360 C   0  0  0  0  0  0
   -0.2530    2.8530    0.5200 H   0  0  0  0  0  0
   -1.5820    1.5390   -0.5620 C   0  0  0  0  0  0
   -2.4510    2.1750   -0.4090 H   0  0  0  0  0  0
   -1.7120    0.3510   -1.2780 C   0  0  0  0  0  0
   -2.6840    0.0690   -1.6780 H   0  0  0  0  0  0
   -0.6130   -0.4870   -1.4910 C   0  0  0  0  0  0
   -0.7200   -1.4120   -2.0480 H   0  0  0  0  0  0
    0.6200   -0.0890   -0.9600 C   0  0  0  0  0  0
    1.8510   -0.7090   -1.0150 N   0  0  0  0  0  0
    2.7830    0.0530   -0.3640 C   0  0  0  0  0  0
    2.1460    1.1690    0.1400 C   0  0  0  0  0  0
    4.2330   -0.2900   -0.1780 C   0  0  2  0  0  0
    4.9820    0.9070    0.2820 N   0  0  0  0  0  0
    5.0700    1.5420   -0.5100 H   0  0  0  0  0  0
    4.2650    1.6180    1.3640 C   0  0  0  0  0  0
    4.8950    2.4380    1.7250 H   0  0  0  0  0  0
    4.1290    0.9350    2.2130 H   0  0  0  0  0  0
    2.8980    2.1920    0.9190 C   0  0  0  0  0  0
    4.8830   -0.8760   -1.4220 C   0  0  0  0  0  0
    4.2830   -1.0370    0.6260 H   0  0  0  0  0  0
    3.0580    3.0740    0.2870 H   0  0  0  0  0  0
    2.3270    2.5070    1.7990 H   0  0  0  0  0  0
    2.0310   -1.5930   -1.4720 H   0  0  0  0  0  0
    5.6060   -2.0780   -1.3360 C   0  0  0  0  0  0
    5.7040   -2.5880   -0.3790 H   0  0  0  0  0  0
    6.2180   -2.6420   -2.4620 C   0  0  0  0  0  0
    6.8810   -3.8160   -2.2230 O   0  0  0  0  0  0
    7.5290   -4.4260   -3.3320 C   0  0  0  0  0  0
    8.0100   -5.3420   -2.9750 H   0  0  0  0  0  0
    8.3110   -3.7770   -3.7400 H   0  0  0  0  0  0
    6.8070   -4.7100   -4.1050 H   0  0  0  0  0  0
    6.1120   -1.9960   -3.6930 C   0  0  0  0  0  0
    6.5690   -2.3960   -4.5920 H   0  0  0  0  0  0
    5.4060   -0.7960   -3.7950 C   0  0  0  0  0  0
    5.3300   -0.2930   -4.7560 H   0  0  0  0  0  0
    4.7980   -0.2380   -2.6700 C   0  0  0  0  0  0
    4.2540    0.6980   -2.7750 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 25  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 23  1  0  0  0
 20 24  1  0  0  0
 21 26  2  0  0  0
 21 38  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 34  2  0  0  0
 29 30  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
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
592

> <s_m_entry_name>
CamMedNP_druglike.594

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   278.353

> <r_qp_dipole>
     3.599

> <r_qp_SASA>
   541.472

> <r_qp_FOSA>
   200.640

> <r_qp_FISA>
    33.029

> <r_qp_PISA>
   307.803

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   934.722

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0138590

> <r_qp_ACxDN^.5/SA>
   0.0058760

> <r_qp_glob>
   0.8538410

> <r_qp_QPpolrz>
    33.551

> <r_qp_QPlogPC16>
     9.740

> <r_qp_QPlogPoct>
    15.006

> <r_qp_QPlogPw>
     8.266

> <r_qp_QPlogPo/w>
     3.563

> <r_qp_QPlogS>
    -3.702

> <r_qp_CIQPlogS>
    -3.705

> <r_qp_QPlogHERG>
    -6.091

> <r_qp_QPPCaco>
  1201.117

> <r_qp_QPlogBB>
     0.600

> <r_qp_QPPMDCK>
   667.194

> <r_qp_QPlogKp>
    -3.011

> <r_qp_IP(eV)>
     8.167

> <r_qp_EA(eV)>
     0.003

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.572

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    35.223

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.053971

$$$$
SE_UB_19_68R
                    3D
 Structure written by MMmdl.
 39 42  0  0  1  0            999 V2000
    0.4340    1.4660   -0.4550 C   0  0  0  0  0  0
   -0.7940    2.1560   -0.4550 C   0  0  0  0  0  0
   -1.1070    2.7230    0.4160 H   0  0  0  0  0  0
   -1.6090    2.1050   -1.5920 C   0  0  0  0  0  0
   -2.5570    2.6370   -1.5960 H   0  0  0  0  0  0
   -1.2170    1.3810   -2.7160 C   0  0  0  0  0  0
   -1.8640    1.3550   -3.5900 H   0  0  0  0  0  0
   -0.0030    0.6880   -2.7410 C   0  0  0  0  0  0
    0.3000    0.1280   -3.6200 H   0  0  0  0  0  0
    0.8030    0.7490   -1.5980 C   0  0  0  0  0  0
    2.0330    0.1770   -1.3490 N   0  0  0  0  0  0
    2.4520    0.5090   -0.0900 C   0  0  0  0  0  0
    1.4820    1.3020    0.4890 C   0  0  0  0  0  0
    3.7320    0.0690    0.5610 C   0  0  1  0  0  0
    3.5760   -0.9580    0.9190 H   0  0  0  0  0  0
    4.9170    0.0710   -0.3990 C   0  0  0  0  0  0
    4.0060    0.8950    1.7670 N   0  0  0  0  0  0
    4.2960    1.8110    1.4130 H   0  0  0  0  0  0
    2.7940    1.0780    2.5930 C   0  0  0  0  0  0
    3.0660    1.6290    3.5000 H   0  0  0  0  0  0
    2.4350    0.0950    2.9240 H   0  0  0  0  0  0
    1.6590    1.8390    1.8660 C   0  0  0  0  0  0
    1.9140    2.9040    1.8020 H   0  0  0  0  0  0
    0.7300    1.7490    2.4390 H   0  0  0  0  0  0
    2.5440   -0.3970   -2.0050 H   0  0  0  0  0  0
    5.4670    1.2620   -0.9240 C   0  0  0  0  0  0
    4.9110    2.4340   -0.4760 O   0  0  0  0  0  0
    5.2820    3.6330   -1.1440 C   0  0  0  0  0  0
    4.6680    4.4440   -0.7390 H   0  0  0  0  0  0
    5.0810    3.5700   -2.2180 H   0  0  0  0  0  0
    6.3300    3.8820   -0.9490 H   0  0  0  0  0  0
    6.5300    1.1940   -1.8330 C   0  0  0  0  0  0
    6.9890    2.0860   -2.2460 H   0  0  0  0  0  0
    7.0440   -0.0420   -2.2310 C   0  0  0  0  0  0
    7.8690   -0.0840   -2.9370 H   0  0  0  0  0  0
    6.5060   -1.2200   -1.7220 C   0  0  0  0  0  0
    6.9080   -2.1800   -2.0320 H   0  0  0  0  0  0
    5.4510   -1.1650   -0.8130 C   0  0  0  0  0  0
    5.0470   -2.0980   -0.4260 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 25  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 16 26  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 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 24  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
593

> <s_m_entry_name>
CamMedNP_druglike.595

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   278.353

> <r_qp_dipole>
     3.843

> <r_qp_SASA>
   540.480

> <r_qp_FOSA>
   184.292

> <r_qp_FISA>
    30.592

> <r_qp_PISA>
   325.596

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   936.644

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0157690

> <r_qp_ACxDN^.5/SA>
   0.0058870

> <r_qp_glob>
   0.8565810

> <r_qp_QPpolrz>
    33.798

> <r_qp_QPlogPC16>
     9.879

> <r_qp_QPlogPoct>
    15.144

> <r_qp_QPlogPw>
     8.368

> <r_qp_QPlogPo/w>
     3.614

> <r_qp_QPlogS>
    -3.684

> <r_qp_CIQPlogS>
    -3.705

> <r_qp_QPlogHERG>
    -6.132

> <r_qp_QPPCaco>
  1266.765

> <r_qp_QPlogBB>
     0.624

> <r_qp_QPPMDCK>
   706.695

> <r_qp_QPlogKp>
    -2.903

> <r_qp_IP(eV)>
     8.071

> <r_qp_EA(eV)>
     0.019

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.578

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    31.620

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.072025

$$$$
SE_UB_20_33S
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.1330    0.7070   -0.0330 C   0  0  0  0  0  0
   -0.1470    1.2630   -0.1790 C   0  0  0  0  0  0
   -0.3070    2.3260   -0.0180 H   0  0  0  0  0  0
   -1.2230    0.4580   -0.5330 C   0  0  0  0  0  0
   -2.4450    1.0510   -0.6660 O   0  0  0  0  0  0
   -3.0950    0.3680   -0.9010 H   0  0  0  0  0  0
   -1.0530   -0.9050   -0.7400 C   0  0  0  0  0  0
   -1.8860   -1.5440   -1.0160 H   0  0  0  0  0  0
    0.2160   -1.4680   -0.5840 C   0  0  0  0  0  0
    0.3310   -2.5380   -0.7430 H   0  0  0  0  0  0
    1.3260   -0.6780   -0.2190 C   0  0  0  0  0  0
    2.7240   -1.3180   -0.0550 C   0  0  2  0  0  0
    3.2110   -1.7230   -1.4730 C   0  0  0  0  0  0
    3.2240   -0.8710   -2.1620 H   0  0  0  0  0  0
    2.5600   -2.4760   -1.9330 H   0  0  0  0  0  0
    4.2260   -2.1400   -1.4510 H   0  0  0  0  0  0
    2.6540   -2.5150    0.9270 C   0  0  0  0  0  0
    3.7310   -0.3810    0.5110 N   0  0  0  0  0  0
    4.6660   -0.7520    0.3500 H   0  0  0  0  0  0
    3.6280    0.9810    0.0030 C   0  0  0  0  0  0
    3.7830    1.0130   -1.0810 H   0  0  0  0  0  0
    4.4240    1.5870    0.4480 H   0  0  0  0  0  0
    2.2800    1.5900    0.3770 C   0  0  0  0  0  0
    2.1910    2.5710   -0.1050 H   0  0  0  0  0  0
    2.2270    1.7460    1.4620 H   0  0  0  0  0  0
    2.2590   -2.2850    2.2610 C   0  0  0  0  0  0
    2.0210   -1.2740    2.5890 H   0  0  0  0  0  0
    2.1700   -3.3300    3.1810 C   0  0  0  0  0  0
    1.8630   -3.1240    4.2030 H   0  0  0  0  0  0
    2.4740   -4.6340    2.7930 C   0  0  0  0  0  0
    2.3930   -5.4200    3.5360 H   0  0  0  0  0  0
    2.8710   -4.8940    1.4820 C   0  0  0  0  0  0
    3.1980   -6.1220    0.9710 O   0  0  0  0  0  0
    3.1180   -7.2310    1.8570 C   0  0  0  0  0  0
    3.4050   -8.1270    1.2970 H   0  0  0  0  0  0
    2.0940   -7.3780    2.2160 H   0  0  0  0  0  0
    3.8190   -7.1220    2.6910 H   0  0  0  0  0  0
    2.9610   -3.8380    0.5630 C   0  0  0  0  0  0
    3.2760   -4.0850   -0.4470 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
 11 12  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
 17 26  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 38  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
594

> <s_m_entry_name>
CamMedNP_druglike.596

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   269.343

> <r_qp_dipole>
     1.864

> <r_qp_SASA>
   519.105

> <r_qp_FOSA>
   236.768

> <r_qp_FISA>
    68.896

> <r_qp_PISA>
   213.441

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   901.816

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0038510

> <r_qp_ACxDN^.5/SA>
   0.0068110

> <r_qp_glob>
   0.8696050

> <r_qp_QPpolrz>
    30.691

> <r_qp_QPlogPC16>
     9.076

> <r_qp_QPlogPoct>
    14.034

> <r_qp_QPlogPw>
     7.839

> <r_qp_QPlogPo/w>
     3.013

> <r_qp_QPlogS>
    -3.078

> <r_qp_CIQPlogS>
    -3.260

> <r_qp_QPlogHERG>
    -5.386

> <r_qp_QPPCaco>
   548.859

> <r_qp_QPlogBB>
     0.234

> <r_qp_QPPMDCK>
   286.166

> <r_qp_QPlogKp>
    -3.908

> <r_qp_IP(eV)>
     8.932

> <r_qp_EA(eV)>
    -0.252

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.408

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.616

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    42.683

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.027837

$$$$
PTA_UDS_316
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    0.8380    0.9060   -0.6320 C   0  0  1  0  0  0
    0.7330    1.0420   -2.1670 C   0  0  0  0  0  0
    1.4710    0.4440   -2.7000 H   0  0  0  0  0  0
    0.8450    2.0810   -2.4890 H   0  0  0  0  0  0
   -0.2400    0.7300   -2.5510 H   0  0  0  0  0  0
   -0.3950    1.6350   -0.0090 C   0  0  0  0  0  0
   -0.4800    2.6580   -0.3920 H   0  0  0  0  0  0
   -0.2570    1.7240    1.0770 H   0  0  0  0  0  0
   -1.7300    0.9360   -0.2570 C   0  0  0  0  0  0
   -2.0100    0.9990   -1.3130 H   0  0  0  0  0  0
   -2.5160    1.4690    0.2920 H   0  0  0  0  0  0
   -1.7100   -0.5170    0.2000 C   0  0  0  0  0  0
   -2.6860   -0.9710   -0.0120 H   0  0  0  0  0  0
   -1.6140   -0.5250    1.2950 H   0  0  0  0  0  0
   -0.5560   -1.3520   -0.4150 C   0  0  2  0  0  0
   -0.5700   -2.7240    0.3020 C   0  0  0  0  0  0
    0.1130   -3.4420   -0.1630 H   0  0  0  0  0  0
   -1.5680   -3.1770    0.2590 H   0  0  0  0  0  0
   -0.2950   -2.6260    1.3580 H   0  0  0  0  0  0
    0.7940   -0.5910   -0.1490 C   0  0  1  0  0  0
    0.8500   -0.5370    0.9520 H   0  0  0  0  0  0
    2.0670   -1.3470   -0.5670 C   0  0  0  0  0  0
    2.2040   -1.3530   -1.6510 H   0  0  0  0  0  0
    2.0190   -2.3940   -0.2550 H   0  0  0  0  0  0
    3.2940   -0.7340    0.1000 C   0  0  0  0  0  0
    4.1740   -1.3220   -0.1900 H   0  0  0  0  0  0
    3.1910   -0.8550    1.1870 H   0  0  0  0  0  0
    3.5040    0.7510   -0.2240 C   0  0  2  0  0  0
    4.6370    1.3750    0.6700 C   0  0  2  0  0  0
    5.2040    2.4780   -0.1900 C   0  0  0  0  0  0
    6.1400    3.3600    0.1850 C   0  0  0  0  0  0
    6.5090    4.1160   -0.4990 H   0  0  0  0  0  0
    6.5640    3.3300    1.1840 H   0  0  0  0  0  0
    5.6910    0.4550    0.9280 O   0  0  0  0  0  0
    5.3880   -0.1380    1.6350 H   0  0  0  0  0  0
    4.2540    1.7570    1.6230 H   0  0  0  0  0  0
    2.1690    1.5830   -0.0670 C   0  0  1  0  0  0
    1.9980    1.6180    1.0210 H   0  0  0  0  0  0
   -0.7820   -1.6870   -1.8910 C   0  0  0  0  0  0
    0.0570   -2.1040   -2.6740 O   0  0  0  0  0  0
   -2.0580   -1.5560   -2.3020 O   0  0  0  0  0  0
   -2.0390   -1.8280   -3.2440 H   0  0  0  0  0  0
    4.1310    0.9510   -1.6170 C   0  0  0  0  0  0
    3.4590    0.7570   -2.4510 H   0  0  0  0  0  0
    5.0010    0.2940   -1.7580 H   0  0  0  0  0  0
    4.5740    2.4110   -1.5600 C   0  0  1  0  0  0
    5.2810    2.6420   -2.3630 H   0  0  0  0  0  0
    3.3410    3.3140   -1.6330 C   0  0  0  0  0  0
    2.8370    3.1530   -2.5930 H   0  0  0  0  0  0
    3.6460    4.3680   -1.6220 H   0  0  0  0  0  0
    2.3540    3.0720   -0.4820 C   0  0  0  0  0  0
    1.4060    3.5630   -0.7180 H   0  0  0  0  0  0
    2.7300    3.6150    0.3970 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 37  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 39  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
 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 27  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 28 37  1  0  0  0
 28 43  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 36  1  0  0  0
 30 31  2  0  0  0
 30 46  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  1  0  0  0
 37 38  1  0  0  0
 37 51  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
M  END
> <s_m_entry_id>
595

> <s_m_entry_name>
CamMedNP_druglike.597

> <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>
   318.455

> <r_qp_dipole>
     3.774

> <r_qp_SASA>
   517.725

> <r_qp_FOSA>
   392.169

> <r_qp_FISA>
    98.648

> <r_qp_PISA>
    26.908

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1003.135

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0141960

> <r_qp_ACxDN^.5/SA>
   0.0101070

> <r_qp_glob>
   0.9360640

> <r_qp_QPpolrz>
    32.964

> <r_qp_QPlogPC16>
     9.270

> <r_qp_QPlogPoct>
    15.690

> <r_qp_QPlogPw>
     7.952

> <r_qp_QPlogPo/w>
     3.751

> <r_qp_QPlogS>
    -3.972

> <r_qp_CIQPlogS>
    -4.098

> <r_qp_QPlogHERG>
    -0.887

> <r_qp_QPPCaco>
   291.088

> <r_qp_QPlogBB>
    -0.308

> <r_qp_QPPMDCK>
   165.753

> <r_qp_QPlogKp>
    -3.051

> <r_qp_IP(eV)>
     9.914

> <r_qp_EA(eV)>
    -1.004

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.363

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.008

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.862

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.030202

$$$$
SE_UB_20_43S
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.1740    0.6840   -0.1160 C   0  0  0  0  0  0
   -0.1000    1.2500   -0.2720 C   0  0  0  0  0  0
   -0.2500    2.3180   -0.1300 H   0  0  0  0  0  0
   -1.1850    0.4500   -0.6110 C   0  0  0  0  0  0
   -2.4000    1.0540   -0.7560 O   0  0  0  0  0  0
   -3.0600    0.3740   -0.9710 H   0  0  0  0  0  0
   -1.0290   -0.9180   -0.7920 C   0  0  0  0  0  0
   -1.8680   -1.5530   -1.0580 H   0  0  0  0  0  0
    0.2340   -1.4910   -0.6260 C   0  0  0  0  0  0
    0.3380   -2.5660   -0.7650 H   0  0  0  0  0  0
    1.3520   -0.7060   -0.2750 C   0  0  0  0  0  0
    2.7440   -1.3580   -0.1000 C   0  0  2  0  0  0
    3.2260   -1.7890   -1.5120 C   0  0  0  0  0  0
    3.2390   -0.9490   -2.2170 H   0  0  0  0  0  0
    2.5720   -2.5500   -1.9550 H   0  0  0  0  0  0
    4.2400   -2.2070   -1.4850 H   0  0  0  0  0  0
    2.6650   -2.5390    0.9000 C   0  0  0  0  0  0
    3.7590   -0.4210    0.4530 N   0  0  0  0  0  0
    4.6900   -0.8050    0.3010 H   0  0  0  0  0  0
    3.6710    0.9320   -0.0810 C   0  0  0  0  0  0
    3.8300    0.9420   -1.1650 H   0  0  0  0  0  0
    4.4740    1.5380    0.3550 H   0  0  0  0  0  0
    2.3300    1.5630    0.2780 C   0  0  0  0  0  0
    2.2520    2.5340   -0.2240 H   0  0  0  0  0  0
    2.2770    1.7400    1.3600 H   0  0  0  0  0  0
    2.2480   -2.2900    2.2250 C   0  0  0  0  0  0
    1.9980   -1.2740    2.5290 H   0  0  0  0  0  0
    2.1500   -3.3170    3.1710 C   0  0  0  0  0  0
    1.8220   -3.0560    4.1720 H   0  0  0  0  0  0
    2.4700   -4.6240    2.8160 C   0  0  0  0  0  0
    2.4180   -5.7190    3.6350 O   0  0  0  0  0  0
    1.9900   -5.5010    4.9740 C   0  0  0  0  0  0
    2.0010   -6.4670    5.4890 H   0  0  0  0  0  0
    0.9640   -5.1190    5.0040 H   0  0  0  0  0  0
    2.6770   -4.8340    5.5040 H   0  0  0  0  0  0
    2.8910   -4.8880    1.5120 C   0  0  0  0  0  0
    3.1470   -5.9060    1.2270 H   0  0  0  0  0  0
    2.9900   -3.8620    0.5640 C   0  0  0  0  0  0
    3.3250   -4.1330   -0.4320 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
 11 12  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
 17 26  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
596

> <s_m_entry_name>
CamMedNP_druglike.598

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <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>
   269.343

> <r_qp_dipole>
     0.701

> <r_qp_SASA>
   518.389

> <r_qp_FOSA>
   236.788

> <r_qp_FISA>
    68.965

> <r_qp_PISA>
   212.636

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   901.200

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0005450

> <r_qp_ACxDN^.5/SA>
   0.0068200

> <r_qp_glob>
   0.8704090

> <r_qp_QPpolrz>
    30.658

> <r_qp_QPlogPC16>
     9.069

> <r_qp_QPlogPoct>
    13.978

> <r_qp_QPlogPw>
     7.833

> <r_qp_QPlogPo/w>
     2.924

> <r_qp_QPlogS>
    -3.065

> <r_qp_CIQPlogS>
    -3.260

> <r_qp_QPlogHERG>
    -5.369

> <r_qp_QPPCaco>
   548.032

> <r_qp_QPlogBB>
     0.235

> <r_qp_QPPMDCK>
   285.700

> <r_qp_QPlogKp>
    -3.912

> <r_qp_IP(eV)>
     8.892

> <r_qp_EA(eV)>
    -0.256

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.407

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.084

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    42.758

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.028388

$$$$
SNG_UY_024
                    3D
 Structure written by MMmdl.
 53 57  0  0  1  0            999 V2000
    1.9930    1.0580    1.0540 C   0  0  1  0  0  0
    0.5600    1.7230    0.9080 C   0  0  1  0  0  0
    0.4660    1.9350   -0.1710 H   0  0  0  0  0  0
   -0.6610    0.7900    1.2320 C   0  0  1  0  0  0
    2.4050    0.8580    2.5340 C   0  0  0  0  0  0
    3.4800    0.7140    2.6530 H   0  0  0  0  0  0
    1.9360   -0.0150    2.9900 H   0  0  0  0  0  0
    2.1600    1.7200    3.1580 H   0  0  0  0  0  0
   -0.5400   -0.5870    0.5670 C   0  0  2  0  0  0
   -1.3020   -1.2730    0.9570 H   0  0  0  0  0  0
    0.8390   -1.2260    0.7570 C   0  0  0  0  0  0
    0.8500   -2.1600    0.1860 H   0  0  0  0  0  0
    0.9640   -1.4960    1.8090 H   0  0  0  0  0  0
    1.9790   -0.3010    0.2630 C   0  0  2  0  0  0
   -0.7630   -0.4810   -0.8420 O   0  0  0  0  0  0
   -1.7170   -0.3690   -0.9870 H   0  0  0  0  0  0
    1.6960   -0.0270   -0.7670 H   0  0  0  0  0  0
    3.3810   -0.9840    0.0830 C   0  0  1  0  0  0
    3.3020   -2.1670   -0.9140 C   0  0  0  0  0  0
    2.7260   -3.0100   -0.5200 H   0  0  0  0  0  0
    4.3030   -2.5550   -1.1390 H   0  0  0  0  0  0
    2.8430   -1.8600   -1.8600 H   0  0  0  0  0  0
    4.3560    0.0500   -0.5450 C   0  0  0  0  0  0
    4.0510    0.2490   -1.5820 H   0  0  0  0  0  0
    5.3720   -0.3620   -0.6040 H   0  0  0  0  0  0
    4.4140    1.3870    0.1880 C   0  0  0  0  0  0
    5.0340    2.0820   -0.3910 H   0  0  0  0  0  0
    4.9220    1.2710    1.1500 H   0  0  0  0  0  0
    3.0320    2.0050    0.3810 C   0  0  0  0  0  0
    2.6610    2.3090   -0.6070 H   0  0  0  0  0  0
    3.1430    2.9280    0.9620 H   0  0  0  0  0  0
    3.9950   -1.5520    1.3640 C   0  0  0  0  0  0
    5.0860   -1.2740    1.8370 O   0  0  0  0  0  0
    3.2300   -2.4820    1.9680 O   0  0  0  0  0  0
    3.7570   -2.7720    2.7420 H   0  0  0  0  0  0
    0.4110    3.1160    1.5920 C   0  0  0  0  0  0
    0.4470    3.8920    0.8180 H   0  0  0  0  0  0
    1.2390    3.3400    2.2690 H   0  0  0  0  0  0
   -0.8740    3.2720    2.3560 C   0  0  2  0  0  0
   -0.9590    4.2430    2.8280 H   0  0  0  0  0  0
   -1.4540    2.0810    3.0750 C   0  0  2  0  0  0
   -0.9090    0.7150    2.7660 C   0  0  0  0  0  0
   -0.0290    0.4980    3.3660 H   0  0  0  0  0  0
   -1.6690   -0.0390    3.0040 H   0  0  0  0  0  0
   -1.9090    2.1970    4.0460 H   0  0  0  0  0  0
   -2.1240    2.5990    1.8410 C   0  0  1  0  0  0
   -3.4370    3.3050    1.9240 C   0  0  0  0  0  0
   -4.2540    2.5860    2.0440 H   0  0  0  0  0  0
   -3.6160    3.8790    1.0100 H   0  0  0  0  0  0
   -3.4740    3.9990    2.7710 H   0  0  0  0  0  0
   -1.9530    1.5500    0.7700 C   0  0  0  0  0  0
   -1.8500    2.0010   -0.2220 H   0  0  0  0  0  0
   -2.8190    0.8760    0.7610 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 14  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 36  1  0  0  0
  4  9  1  0  0  0
  4 42  1  0  0  0
  4 51  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 15  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 14 17  1  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 32  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
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 46  1  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 46 47  1  0  0  0
 46 51  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
M  END
> <s_m_entry_id>
597

> <s_m_entry_name>
CamMedNP_druglike.599

> <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>
   318.455

> <r_qp_dipole>
     3.293

> <r_qp_SASA>
   521.499

> <r_qp_FOSA>
   427.884

> <r_qp_FISA>
    93.614

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   994.517

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0109040

> <r_qp_ACxDN^.5/SA>
   0.0100340

> <r_qp_glob>
   0.9239610

> <r_qp_QPpolrz>
    32.362

> <r_qp_QPlogPC16>
     8.898

> <r_qp_QPlogPoct>
    15.328

> <r_qp_QPlogPw>
     7.744

> <r_qp_QPlogPo/w>
     3.695

> <r_qp_QPlogS>
    -4.036

> <r_qp_CIQPlogS>
    -3.853

> <r_qp_QPlogHERG>
    -0.955

> <r_qp_QPPCaco>
   324.904

> <r_qp_QPlogBB>
    -0.288

> <r_qp_QPPMDCK>
   186.661

> <r_qp_QPlogKp>
    -3.053

> <r_qp_IP(eV)>
    10.420

> <r_qp_EA(eV)>
    -1.071

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.335

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.533

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.902

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
3

> <i_qp_#in56>
13

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.02593

$$$$
PTA_UDS_157
                    3D
 Structure written by MMmdl.
 55 56  0  0  1  0            999 V2000
    1.2440    0.6350   -0.5620 C   0  0  2  0  0  0
   -0.0620    1.3550    0.0210 C   0  0  2  0  0  0
   -1.3260    0.4920   -0.1530 C   0  0  0  0  0  0
   -1.2580   -0.8210   -0.4460 C   0  0  0  0  0  0
    0.0110   -1.6070   -0.5750 C   0  0  0  0  0  0
    1.2350   -0.8470   -0.0270 C   0  0  1  0  0  0
   -0.2280    2.8080   -0.5210 C   0  0  0  0  0  0
    0.0830    1.4310    1.1100 H   0  0  0  0  0  0
    0.1410   -1.8770   -1.6270 H   0  0  0  0  0  0
   -0.1230   -2.5410   -0.0190 H   0  0  0  0  0  0
    2.5790   -1.6610   -0.1070 C   0  0  0  0  0  0
    3.7470   -0.7840    0.4000 C   0  0  0  0  0  0
    3.8070    0.5880   -0.2560 C   0  0  1  0  0  0
    2.5090    1.3590   -0.0270 C   0  0  0  0  0  0
    1.2310    0.7200   -2.1110 C   0  0  0  0  0  0
    1.0560   -0.7430    1.0580 H   0  0  0  0  0  0
    2.9190   -2.2200   -1.5030 C   0  0  0  0  0  0
    2.4940   -2.8890    0.8380 C   0  0  0  0  0  0
    2.2100   -2.5940    1.8540 H   0  0  0  0  0  0
    3.4600   -3.4030    0.9050 H   0  0  0  0  0  0
    1.7630   -3.6250    0.4850 H   0  0  0  0  0  0
    4.7080   -1.2980    0.2560 H   0  0  0  0  0  0
    3.6650   -0.6470    1.4880 H   0  0  0  0  0  0
    4.0280    0.4970   -1.3240 H   0  0  0  0  0  0
    4.8850    1.3130    0.3340 O   0  0  0  0  0  0
    2.6200    2.3530   -0.4750 H   0  0  0  0  0  0
    2.4020    1.5470    1.0510 H   0  0  0  0  0  0
   -2.6790    1.1130    0.0740 C   0  0  0  0  0  0
   -2.1740   -1.3950   -0.5690 H   0  0  0  0  0  0
    0.3260    0.2890   -2.5480 H   0  0  0  0  0  0
    2.0830    0.2200   -2.5670 H   0  0  0  0  0  0
    1.2840    1.7570   -2.4580 H   0  0  0  0  0  0
    4.9620    2.1610   -0.1340 H   0  0  0  0  0  0
    2.1170   -2.8500   -1.8990 H   0  0  0  0  0  0
    3.8160   -2.8510   -1.4560 H   0  0  0  0  0  0
    3.1380   -1.4460   -2.2370 H   0  0  0  0  0  0
    0.7310    3.1980   -0.8710 H   0  0  0  0  0  0
   -0.7430    3.7960    0.5400 C   0  0  0  0  0  0
   -0.8860    2.8150   -1.4000 H   0  0  0  0  0  0
   -0.9340    5.1970   -0.0190 C   0  0  0  0  0  0
   -0.0320    3.8430    1.3750 H   0  0  0  0  0  0
   -1.6800    3.4380    0.9750 H   0  0  0  0  0  0
   -2.1740    5.6960   -0.1580 C   0  0  0  0  0  0
    0.3380    5.9330   -0.3500 C   0  0  0  0  0  0
    0.6800    5.6700   -1.3550 H   0  0  0  0  0  0
    1.1290    5.6670    0.3600 H   0  0  0  0  0  0
    0.2330    7.0180   -0.2850 H   0  0  0  0  0  0
   -3.0310    5.0970    0.1360 H   0  0  0  0  0  0
   -2.5180    7.0060   -0.7160 C   0  0  0  0  0  0
   -3.8340    7.2370   -0.5390 O   0  0  0  0  0  0
   -1.7930    7.8070   -1.2810 O   0  0  0  0  0  0
   -3.9890    8.1160   -0.9420 H   0  0  0  0  0  0
   -3.4930    0.3900   -0.0550 H   0  0  0  0  0  0
   -2.8670    1.9280   -0.6300 H   0  0  0  0  0  0
   -2.7530    1.4920    1.0980 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 16  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 25 33  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 38 42  1  0  0  0
 40 43  2  0  0  0
 40 44  1  0  0  0
 43 48  1  0  0  0
 43 49  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 50 52  1  0  0  0
M  END
> <s_m_entry_id>
598

> <s_m_entry_name>
CamMedNP_druglike.600

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   320.471

> <r_qp_dipole>
     1.959

> <r_qp_SASA>
   594.396

> <r_qp_FOSA>
   400.396

> <r_qp_FISA>
   152.969

> <r_qp_PISA>
    41.032

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1098.208

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0034940

> <r_qp_ACxDN^.5/SA>
   0.0088030

> <r_qp_glob>
   0.8660550

> <r_qp_QPpolrz>
    34.978

> <r_qp_QPlogPC16>
    10.295

> <r_qp_QPlogPoct>
    16.265

> <r_qp_QPlogPw>
     7.940

> <r_qp_QPlogPo/w>
     3.954

> <r_qp_QPlogS>
    -4.806

> <r_qp_CIQPlogS>
    -4.232

> <r_qp_QPlogHERG>
    -2.088

> <r_qp_QPPCaco>
    88.899

> <r_qp_QPlogBB>
    -1.098

> <r_qp_QPPMDCK>
    45.991

> <r_qp_QPlogKp>
    -3.714

> <r_qp_IP(eV)>
     9.498

> <r_qp_EA(eV)>
     0.176

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.455

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.976

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.522

> <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>
8

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.000967

$$$$
JCN_UD_028
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    1.3820    0.7290   -0.3320 C   0  0  1  0  0  0
    1.3970    0.7990   -1.8750 C   0  0  0  0  0  0
    2.1270    0.1270   -2.3240 H   0  0  0  0  0  0
    1.6030    1.8120   -2.2310 H   0  0  0  0  0  0
    0.4350    0.5360   -2.3180 H   0  0  0  0  0  0
    0.1330    1.5220    0.1710 C   0  0  0  0  0  0
    0.1120    2.5300   -0.2570 H   0  0  0  0  0  0
    0.1980    1.6520    1.2590 H   0  0  0  0  0  0
   -1.2060    0.8590   -0.1440 C   0  0  0  0  0  0
   -1.4110    0.9000   -1.2180 H   0  0  0  0  0  0
   -2.0070    1.4370    0.3330 H   0  0  0  0  0  0
   -1.2720   -0.5790    0.3550 C   0  0  0  0  0  0
   -2.2380   -1.0100    0.0600 H   0  0  0  0  0  0
   -1.2760   -0.5560    1.4540 H   0  0  0  0  0  0
   -0.1000   -1.4730   -0.1320 C   0  0  2  0  0  0
   -0.2220   -2.8100    0.6400 C   0  0  0  0  0  0
    0.4810   -3.5680    0.2810 H   0  0  0  0  0  0
   -1.2240   -3.2400    0.5210 H   0  0  0  0  0  0
   -0.0470   -2.6680    1.7120 H   0  0  0  0  0  0
    1.2510   -0.7450    0.2030 C   0  0  1  0  0  0
    1.2220   -0.6440    1.3010 H   0  0  0  0  0  0
    2.5290   -1.5550   -0.0740 C   0  0  0  0  0  0
    2.7550   -1.6260   -1.1420 H   0  0  0  0  0  0
    2.4200   -2.5890    0.2690 H   0  0  0  0  0  0
    3.7210   -0.9460    0.6600 C   0  0  1  0  0  0
    4.8670   -1.7660    0.4360 O   0  0  0  0  0  0
    4.6510   -2.6670    0.7310 H   0  0  0  0  0  0
    3.5240   -0.9770    1.7390 H   0  0  0  0  0  0
    4.0050    0.5100    0.2500 C   0  0  2  0  0  0
    5.0960    1.1150    1.1950 C   0  0  0  0  0  0
    4.6590    1.5350    2.1070 H   0  0  0  0  0  0
    5.8410    0.3630    1.4800 H   0  0  0  0  0  0
    2.6910    1.3860    0.3030 C   0  0  1  0  0  0
    2.4500    1.4570    1.3760 H   0  0  0  0  0  0
   -0.3030   -1.8260   -1.6070 C   0  0  0  0  0  0
   -1.2700   -1.5450   -2.2980 O   0  0  0  0  0  0
    0.6960   -2.5610   -2.1310 O   0  0  0  0  0  0
    0.4300   -2.7200   -3.0600 H   0  0  0  0  0  0
    4.7280    0.6550   -1.1040 C   0  0  0  0  0  0
    4.1030    0.4620   -1.9740 H   0  0  0  0  0  0
    5.5890   -0.0220   -1.1800 H   0  0  0  0  0  0
    5.2150    2.1010   -1.0520 C   0  0  2  0  0  0
    5.9780    2.2900   -1.8140 H   0  0  0  0  0  0
    5.7640    2.1700    0.3510 C   0  0  0  0  0  0
    6.7220    3.0020    0.7730 C   0  0  0  0  0  0
    7.0770    2.9750    1.7980 H   0  0  0  0  0  0
    7.1730    3.7260    0.1020 H   0  0  0  0  0  0
    4.0220    3.0430   -1.2200 C   0  0  0  0  0  0
    3.5780    2.8830   -2.2100 H   0  0  0  0  0  0
    4.3620    4.0860   -1.2060 H   0  0  0  0  0  0
    2.9510    2.8570   -0.1360 C   0  0  0  0  0  0
    2.0380    3.3690   -0.4480 H   0  0  0  0  0  0
    3.2830    3.4110    0.7540 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 33  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 35  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
 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 28  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 29 39  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 44  1  0  0  0
 33 34  1  0  0  0
 33 51  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 48  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
M  END
> <s_m_entry_id>
599

> <s_m_entry_name>
CamMedNP_druglike.601

> <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>
   318.455

> <r_qp_dipole>
     2.268

> <r_qp_SASA>
   520.199

> <r_qp_FOSA>
   392.265

> <r_qp_FISA>
    98.870

> <r_qp_PISA>
    29.064

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1001.391

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0051350

> <r_qp_ACxDN^.5/SA>
   0.0100590

> <r_qp_glob>
   0.9305320

> <r_qp_QPpolrz>
    32.915

> <r_qp_QPlogPC16>
     9.238

> <r_qp_QPlogPoct>
    15.537

> <r_qp_QPlogPw>
     7.974

> <r_qp_QPlogPo/w>
     3.640

> <r_qp_QPlogS>
    -4.044

> <r_qp_CIQPlogS>
    -4.098

> <r_qp_QPlogHERG>
    -0.987

> <r_qp_QPPCaco>
   289.677

> <r_qp_QPlogBB>
    -0.318

> <r_qp_QPPMDCK>
   164.885

> <r_qp_QPlogKp>
    -3.047

> <r_qp_IP(eV)>
     9.708

> <r_qp_EA(eV)>
    -0.947

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.356

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.325

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.624

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.027634

$$$$
SE_UB_17_39R
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
   -2.7900   -1.9310   -0.9070 C   0  0  0  0  0  0
   -1.5880   -1.2370   -1.0530 C   0  0  0  0  0  0
   -1.4490    0.0730   -0.5580 C   0  0  0  0  0  0
   -2.5430    0.6830    0.0870 C   0  0  0  0  0  0
   -3.7440   -0.0240    0.2380 C   0  0  0  0  0  0
   -3.8580   -1.3180   -0.2620 C   0  0  0  0  0  0
   -0.1340    0.8230   -0.7480 C   0  0  2  0  0  0
    0.6460    0.1130   -0.4330 H   0  0  0  0  0  0
   -1.1930    2.8210    0.1380 C   0  0  0  0  0  0
   -2.4130    2.0670    0.6720 C   0  0  0  0  0  0
    0.0100    1.9840    0.1560 N   0  0  0  0  0  0
   -5.0510   -1.9590   -0.0940 O   0  0  0  0  0  0
   -2.8710   -2.9390   -1.3020 H   0  0  0  0  0  0
   -0.7560   -1.7200   -1.5630 H   0  0  0  0  0  0
   -4.5910    0.4270    0.7470 H   0  0  0  0  0  0
    0.1950    1.2010   -2.1910 C   0  0  0  0  0  0
   -1.0180    3.7060    0.7600 H   0  0  0  0  0  0
   -1.3840    3.1980   -0.8730 H   0  0  0  0  0  0
   -2.3320    1.9680    1.7620 H   0  0  0  0  0  0
   -3.3150    2.6510    0.4530 H   0  0  0  0  0  0
    0.1380    1.6260    1.1030 H   0  0  0  0  0  0
   -4.9820   -2.8500   -0.4760 H   0  0  0  0  0  0
    1.5410    1.3060   -2.5810 C   0  0  0  0  0  0
    2.3340    1.1200   -1.8600 H   0  0  0  0  0  0
    1.8800    1.6600   -3.8880 C   0  0  0  0  0  0
    2.9270    1.7340   -4.1720 H   0  0  0  0  0  0
    0.8830    1.9230   -4.8280 C   0  0  0  0  0  0
    1.1880    2.1960   -5.8320 H   0  0  0  0  0  0
   -0.4600    1.8410   -4.4620 C   0  0  0  0  0  0
   -1.5330    2.0810   -5.2780 O   0  0  0  0  0  0
   -1.2490    2.4630   -6.6180 C   0  0  0  0  0  0
   -2.2040    2.6220   -7.1290 H   0  0  0  0  0  0
   -0.7160    1.6690   -7.1500 H   0  0  0  0  0  0
   -0.6930    3.4060   -6.6510 H   0  0  0  0  0  0
   -0.7940    1.4840   -3.1490 C   0  0  0  0  0  0
   -1.8480    1.4350   -2.8820 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 35  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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
M  END
> <s_m_entry_id>
600

> <s_m_entry_name>
CamMedNP_druglike.602

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   255.316

> <r_qp_dipole>
     1.998

> <r_qp_SASA>
   498.686

> <r_qp_FOSA>
   191.543

> <r_qp_FISA>
    77.051

> <r_qp_PISA>
   230.093

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   865.115

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0046160

> <r_qp_ACxDN^.5/SA>
   0.0085080

> <r_qp_glob>
   0.8804810

> <r_qp_QPpolrz>
    29.381

> <r_qp_QPlogPC16>
     8.951

> <r_qp_QPlogPoct>
    13.945

> <r_qp_QPlogPw>
     8.452

> <r_qp_QPlogPo/w>
     2.465

> <r_qp_QPlogS>
    -2.599

> <r_qp_CIQPlogS>
    -2.816

> <r_qp_QPlogHERG>
    -5.289

> <r_qp_QPPCaco>
   459.332

> <r_qp_QPlogBB>
     0.179

> <r_qp_QPPMDCK>
   236.064

> <r_qp_QPlogKp>
    -4.000

> <r_qp_IP(eV)>
     8.994

> <r_qp_EA(eV)>
    -0.152

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.241

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.025

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    45.275

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.064398

$$$$
SE_UB_20_33R
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.1160    0.6990    0.2170 C   0  0  0  0  0  0
   -0.1430    1.3160    0.2400 C   0  0  0  0  0  0
   -0.2410    2.3580    0.5320 H   0  0  0  0  0  0
   -1.2800    0.5940   -0.1070 C   0  0  0  0  0  0
   -2.4790    1.2450   -0.0740 O   0  0  0  0  0  0
   -3.1790    0.6220   -0.3320 H   0  0  0  0  0  0
   -1.1920   -0.7450   -0.4700 C   0  0  0  0  0  0
   -2.0740   -1.3160   -0.7390 H   0  0  0  0  0  0
    0.0570   -1.3700   -0.4840 C   0  0  0  0  0  0
    0.1210   -2.4180   -0.7700 H   0  0  0  0  0  0
    1.2220   -0.6580   -0.1430 C   0  0  0  0  0  0
    2.5800   -1.3540   -0.1860 C   0  0  1  0  0  0
    2.4440   -2.2690    0.4080 H   0  0  0  0  0  0
    3.0190   -1.7940   -1.5830 C   0  0  0  0  0  0
    3.6510   -0.6090    0.5060 N   0  0  0  0  0  0
    4.5520   -1.0140    0.2560 H   0  0  0  0  0  0
    3.6380    0.8150    0.1800 C   0  0  0  0  0  0
    3.7880    0.9720   -0.8940 H   0  0  0  0  0  0
    4.4800    1.3040    0.6830 H   0  0  0  0  0  0
    2.3370    1.4710    0.6450 C   0  0  0  0  0  0
    2.2940    2.4910    0.2440 H   0  0  0  0  0  0
    2.3310    1.5410    1.7400 H   0  0  0  0  0  0
    3.7200   -3.0050   -1.7330 C   0  0  0  0  0  0
    3.9310   -3.6230   -0.8620 H   0  0  0  0  0  0
    4.1600   -3.4430   -2.9880 C   0  0  0  0  0  0
    4.8230   -4.6410   -2.9730 O   0  0  0  0  0  0
    5.2880   -5.1340   -4.2230 C   0  0  0  0  0  0
    5.7890   -6.0900   -4.0400 H   0  0  0  0  0  0
    6.0220   -4.4540   -4.6680 H   0  0  0  0  0  0
    4.4550   -5.3210   -4.9090 H   0  0  0  0  0  0
    3.9040   -2.6610   -4.1130 C   0  0  0  0  0  0
    4.2250   -2.9600   -5.1050 H   0  0  0  0  0  0
    3.2180   -1.4520   -3.9820 C   0  0  0  0  0  0
    3.0220   -0.8420   -4.8600 H   0  0  0  0  0  0
    2.7820   -1.0200   -2.7280 C   0  0  0  0  0  0
    2.2540   -0.0710   -2.6580 H   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  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
 12 14  1  0  0  0
 12 15  1  0  0  0
 14 23  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 31  2  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
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
M  END
> <s_m_entry_id>
601

> <s_m_entry_name>
CamMedNP_druglike.603

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   255.316

> <r_qp_dipole>
     3.097

> <r_qp_SASA>
   498.491

> <r_qp_FOSA>
   194.987

> <r_qp_FISA>
    77.297

> <r_qp_PISA>
   226.207

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   856.084

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0112050

> <r_qp_ACxDN^.5/SA>
   0.0085110

> <r_qp_glob>
   0.8746860

> <r_qp_QPpolrz>
    28.983

> <r_qp_QPlogPC16>
     8.804

> <r_qp_QPlogPoct>
    13.872

> <r_qp_QPlogPw>
     8.426

> <r_qp_QPlogPo/w>
     2.400

> <r_qp_QPlogS>
    -2.595

> <r_qp_CIQPlogS>
    -2.816

> <r_qp_QPlogHERG>
    -5.365

> <r_qp_QPPCaco>
   456.874

> <r_qp_QPlogBB>
     0.168

> <r_qp_QPPMDCK>
   234.698

> <r_qp_QPlogKp>
    -4.018

> <r_qp_IP(eV)>
     8.945

> <r_qp_EA(eV)>
    -0.091

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.215

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.603

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    45.230

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.062234

$$$$
SE_UB_20_43R
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.1500    0.6850    0.1070 C   0  0  0  0  0  0
   -0.1180    1.2830    0.1140 C   0  0  0  0  0  0
   -0.2310    2.3330    0.3690 H   0  0  0  0  0  0
   -1.2440    0.5310   -0.2010 C   0  0  0  0  0  0
   -2.4550    1.1620   -0.1840 O   0  0  0  0  0  0
   -3.1430    0.5190   -0.4230 H   0  0  0  0  0  0
   -1.1360   -0.8190   -0.5170 C   0  0  0  0  0  0
   -2.0100   -1.4140   -0.7620 H   0  0  0  0  0  0
    0.1230   -1.4240   -0.5160 C   0  0  0  0  0  0
    0.2020   -2.4800   -0.7640 H   0  0  0  0  0  0
    1.2780   -0.6820   -0.2050 C   0  0  0  0  0  0
    2.6460   -1.3580   -0.2270 C   0  0  1  0  0  0
    2.5260   -2.2510    0.4040 H   0  0  0  0  0  0
    3.0870   -1.8470   -1.6060 C   0  0  0  0  0  0
    3.7090   -0.5710    0.4320 N   0  0  0  0  0  0
    4.6150   -0.9690    0.1910 H   0  0  0  0  0  0
    3.6700    0.8400    0.0550 C   0  0  0  0  0  0
    3.8130    0.9600   -1.0250 H   0  0  0  0  0  0
    4.5060    1.3610    0.5360 H   0  0  0  0  0  0
    2.3610    1.4920    0.5020 C   0  0  0  0  0  0
    2.2990    2.4960    0.0660 H   0  0  0  0  0  0
    2.3580    1.5990    1.5940 H   0  0  0  0  0  0
    3.7990   -3.0540   -1.7150 C   0  0  0  0  0  0
    4.0190   -3.6420   -0.8250 H   0  0  0  0  0  0
    4.2380   -3.5260   -2.9580 C   0  0  0  0  0  0
    4.7800   -4.4660   -2.9820 H   0  0  0  0  0  0
    3.9800   -2.7950   -4.1160 C   0  0  0  0  0  0
    4.3510   -3.1400   -5.3870 O   0  0  0  0  0  0
    5.0590   -4.3630   -5.5410 C   0  0  0  0  0  0
    5.2750   -4.4930   -6.6060 H   0  0  0  0  0  0
    4.4510   -5.2150   -5.2190 H   0  0  0  0  0  0
    6.0160   -4.3360   -5.0090 H   0  0  0  0  0  0
    3.2820   -1.5900   -4.0180 C   0  0  0  0  0  0
    3.0780   -1.0100   -4.9150 H   0  0  0  0  0  0
    2.8420   -1.1160   -2.7780 C   0  0  0  0  0  0
    2.3050   -0.1710   -2.7430 H   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  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
 12 14  1  0  0  0
 12 15  1  0  0  0
 14 23  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 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
 27 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
M  END
> <s_m_entry_id>
602

> <s_m_entry_name>
CamMedNP_druglike.604

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   255.316

> <r_qp_dipole>
     3.162

> <r_qp_SASA>
   501.880

> <r_qp_FOSA>
   195.311

> <r_qp_FISA>
    77.362

> <r_qp_PISA>
   229.207

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   858.568

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0116420

> <r_qp_ACxDN^.5/SA>
   0.0084530

> <r_qp_glob>
   0.8704580

> <r_qp_QPpolrz>
    29.111

> <r_qp_QPlogPC16>
     8.827

> <r_qp_QPlogPoct>
    13.917

> <r_qp_QPlogPw>
     8.455

> <r_qp_QPlogPo/w>
     2.417

> <r_qp_QPlogS>
    -2.654

> <r_qp_CIQPlogS>
    -2.816

> <r_qp_QPlogHERG>
    -5.447

> <r_qp_QPPCaco>
   456.221

> <r_qp_QPlogBB>
     0.161

> <r_qp_QPPMDCK>
   234.336

> <r_qp_QPlogKp>
    -4.008

> <r_qp_IP(eV)>
     8.939

> <r_qp_EA(eV)>
    -0.194

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.220

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.689

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    45.246

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.055578

$$$$
SNG_UY_047_1
                    3D
 Structure written by MMmdl.
 50 54  0  0  1  0            999 V2000
    0.7790    0.8560   -0.3420 C   0  0  2  0  0  0
    0.4130    0.7750   -1.3740 H   0  0  0  0  0  0
   -0.2990    1.5780    0.4890 C   0  0  0  0  0  0
   -0.4830    2.5860    0.1040 H   0  0  0  0  0  0
    0.0490    1.6980    1.5230 H   0  0  0  0  0  0
   -1.6180    0.8220    0.4850 C   0  0  0  0  0  0
   -2.0530    0.8480   -0.5200 H   0  0  0  0  0  0
   -2.3330    1.3380    1.1380 H   0  0  0  0  0  0
   -1.4560   -0.6180    0.9620 C   0  0  0  0  0  0
   -2.4170   -1.1360    0.8440 H   0  0  0  0  0  0
   -1.2540   -0.5860    2.0410 H   0  0  0  0  0  0
   -0.3260   -1.4160    0.2560 C   0  0  2  0  0  0
   -0.1320   -2.7060    1.0920 C   0  0  0  0  0  0
    0.6150   -3.3820    0.6660 H   0  0  0  0  0  0
   -1.0690   -3.2720    1.1570 H   0  0  0  0  0  0
    0.1870   -2.4700    2.1140 H   0  0  0  0  0  0
    0.9960   -0.5770    0.2170 C   0  0  1  0  0  0
    1.3160   -0.4600    1.2640 H   0  0  0  0  0  0
    2.1500   -1.2860   -0.5260 C   0  0  0  0  0  0
    1.8850   -1.4510   -1.5760 H   0  0  0  0  0  0
    2.3270   -2.2690   -0.0770 H   0  0  0  0  0  0
    3.4550   -0.4920   -0.4570 C   0  0  2  0  0  0
    4.2370   -1.0310   -1.0050 H   0  0  0  0  0  0
    3.8820   -0.4080    0.9020 O   0  0  0  0  0  0
    4.0120   -1.3160    1.2270 H   0  0  0  0  0  0
    3.2900    0.9160   -1.0260 C   0  0  1  0  0  0
    2.0990    1.6850   -0.3670 C   0  0  1  0  0  0
    2.3720    1.8740    0.6820 H   0  0  0  0  0  0
   -0.7870   -1.7890   -1.1600 C   0  0  0  0  0  0
   -1.4700   -1.1090   -1.9090 O   0  0  0  0  0  0
   -0.3280   -2.9820   -1.5890 O   0  0  0  0  0  0
   -0.6890   -3.0760   -2.4950 H   0  0  0  0  0  0
    4.5700    1.7840   -0.8280 C   0  0  0  0  0  0
    5.4740    1.2080   -1.0630 H   0  0  0  0  0  0
    4.6630    2.1820    0.1880 H   0  0  0  0  0  0
    4.3770    2.8850   -1.8420 C   0  0  2  0  0  0
    5.5570    3.7350   -2.1800 C   0  0  0  0  0  0
    6.3890    3.1160   -2.5320 H   0  0  0  0  0  0
    5.8900    4.2880   -1.2970 H   0  0  0  0  0  0
    5.3240    4.4620   -2.9660 H   0  0  0  0  0  0
    2.9800    3.4380   -2.0140 C   0  0  1  0  0  0
    3.4860    2.3490   -2.9200 C   0  0  2  0  0  0
    3.1310    0.9290   -2.5770 C   0  0  0  0  0  0
    2.1230    0.6730   -2.9140 H   0  0  0  0  0  0
    3.8430    0.2460   -3.0550 H   0  0  0  0  0  0
    3.6830    2.5500   -3.9610 H   0  0  0  0  0  0
    2.8520    4.4290   -2.4300 H   0  0  0  0  0  0
    1.8950    3.0770   -1.0370 C   0  0  0  0  0  0
    0.9450    3.1130   -1.5830 H   0  0  0  0  0  0
    1.8410    3.8480   -0.2590 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 17  1  0  0  0
  1 27  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 12  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 29  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  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 24  1  0  0  0
 22 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 26 43  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 43  1  0  0  0
 42 46  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
M  END
> <s_m_entry_id>
603

> <s_m_entry_name>
CamMedNP_druglike.605

> <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>
   304.428

> <r_qp_dipole>
     2.775

> <r_qp_SASA>
   526.567

> <r_qp_FOSA>
   425.208

> <r_qp_FISA>
   101.360

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   968.792

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0079480

> <r_qp_ACxDN^.5/SA>
   0.0099370

> <r_qp_glob>
   0.8992180

> <r_qp_QPpolrz>
    31.333

> <r_qp_QPlogPC16>
     8.584

> <r_qp_QPlogPoct>
    14.885

> <r_qp_QPlogPw>
     7.808

> <r_qp_QPlogPo/w>
     3.469

> <r_qp_QPlogS>
    -4.123

> <r_qp_CIQPlogS>
    -3.574

> <r_qp_QPlogHERG>
    -1.355

> <r_qp_QPPCaco>
   274.349

> <r_qp_QPlogBB>
    -0.393

> <r_qp_QPPMDCK>
   155.475

> <r_qp_QPlogKp>
    -3.196

> <r_qp_IP(eV)>
    10.310

> <r_qp_EA(eV)>
    -0.964

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.256

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.897

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.793

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
3

> <i_qp_#in56>
13

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.014625

$$$$
SNG_UY_050_1
                    3D
 Structure written by MMmdl.
 50 54  0  0  1  0            999 V2000
    0.7790    0.8560   -0.3420 C   0  0  2  0  0  0
    0.4130    0.7750   -1.3740 H   0  0  0  0  0  0
   -0.2990    1.5780    0.4890 C   0  0  0  0  0  0
   -0.4830    2.5860    0.1040 H   0  0  0  0  0  0
    0.0490    1.6980    1.5230 H   0  0  0  0  0  0
   -1.6180    0.8220    0.4850 C   0  0  0  0  0  0
   -2.0530    0.8480   -0.5200 H   0  0  0  0  0  0
   -2.3330    1.3380    1.1380 H   0  0  0  0  0  0
   -1.4560   -0.6180    0.9620 C   0  0  0  0  0  0
   -2.4170   -1.1360    0.8440 H   0  0  0  0  0  0
   -1.2540   -0.5860    2.0410 H   0  0  0  0  0  0
   -0.3260   -1.4160    0.2560 C   0  0  2  0  0  0
   -0.1320   -2.7060    1.0920 C   0  0  0  0  0  0
    0.6150   -3.3820    0.6660 H   0  0  0  0  0  0
   -1.0690   -3.2720    1.1570 H   0  0  0  0  0  0
    0.1870   -2.4700    2.1140 H   0  0  0  0  0  0
    0.9960   -0.5770    0.2170 C   0  0  1  0  0  0
    1.3160   -0.4600    1.2640 H   0  0  0  0  0  0
    2.1500   -1.2860   -0.5260 C   0  0  0  0  0  0
    1.8850   -1.4510   -1.5760 H   0  0  0  0  0  0
    2.3270   -2.2690   -0.0770 H   0  0  0  0  0  0
    3.4550   -0.4920   -0.4570 C   0  0  2  0  0  0
    4.2370   -1.0310   -1.0050 H   0  0  0  0  0  0
    3.8820   -0.4080    0.9020 O   0  0  0  0  0  0
    4.0120   -1.3160    1.2270 H   0  0  0  0  0  0
    3.2900    0.9160   -1.0260 C   0  0  1  0  0  0
    2.0990    1.6850   -0.3670 C   0  0  1  0  0  0
    2.3720    1.8740    0.6820 H   0  0  0  0  0  0
   -0.7870   -1.7890   -1.1600 C   0  0  0  0  0  0
   -1.4700   -1.1090   -1.9090 O   0  0  0  0  0  0
   -0.3280   -2.9820   -1.5890 O   0  0  0  0  0  0
   -0.6890   -3.0760   -2.4950 H   0  0  0  0  0  0
    4.5700    1.7840   -0.8280 C   0  0  0  0  0  0
    5.4740    1.2080   -1.0630 H   0  0  0  0  0  0
    4.6630    2.1820    0.1880 H   0  0  0  0  0  0
    4.3770    2.8850   -1.8420 C   0  0  2  0  0  0
    5.5570    3.7350   -2.1800 C   0  0  0  0  0  0
    6.3890    3.1160   -2.5320 H   0  0  0  0  0  0
    5.8900    4.2880   -1.2970 H   0  0  0  0  0  0
    5.3240    4.4620   -2.9660 H   0  0  0  0  0  0
    2.9800    3.4380   -2.0140 C   0  0  1  0  0  0
    3.4860    2.3490   -2.9200 C   0  0  2  0  0  0
    3.1310    0.9290   -2.5770 C   0  0  0  0  0  0
    2.1230    0.6730   -2.9140 H   0  0  0  0  0  0
    3.8430    0.2460   -3.0550 H   0  0  0  0  0  0
    3.6830    2.5500   -3.9610 H   0  0  0  0  0  0
    2.8520    4.4290   -2.4300 H   0  0  0  0  0  0
    1.8950    3.0770   -1.0370 C   0  0  0  0  0  0
    0.9450    3.1130   -1.5830 H   0  0  0  0  0  0
    1.8410    3.8480   -0.2590 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 17  1  0  0  0
  1 27  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 12  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 29  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  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 24  1  0  0  0
 22 26  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 26 43  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 43  1  0  0  0
 42 46  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
M  END
> <s_m_entry_id>
604

> <s_m_entry_name>
CamMedNP_druglike.606

> <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>
   304.428

> <r_qp_dipole>
     2.775

> <r_qp_SASA>
   526.567

> <r_qp_FOSA>
   425.208

> <r_qp_FISA>
   101.360

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   968.792

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0079480

> <r_qp_ACxDN^.5/SA>
   0.0099370

> <r_qp_glob>
   0.8992180

> <r_qp_QPpolrz>
    31.333

> <r_qp_QPlogPC16>
     8.584

> <r_qp_QPlogPoct>
    14.885

> <r_qp_QPlogPw>
     7.808

> <r_qp_QPlogPo/w>
     3.469

> <r_qp_QPlogS>
    -4.123

> <r_qp_CIQPlogS>
    -3.574

> <r_qp_QPlogHERG>
    -1.355

> <r_qp_QPPCaco>
   274.349

> <r_qp_QPlogBB>
    -0.393

> <r_qp_QPPMDCK>
   155.475

> <r_qp_QPlogKp>
    -3.196

> <r_qp_IP(eV)>
    10.310

> <r_qp_EA(eV)>
    -0.964

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.256

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.897

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.793

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
3

> <i_qp_#in56>
13

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.014625

$$$$
JFA_UY_069
                    3D
 Structure written by MMmdl.
 34 35  0  0  1  0            999 V2000
    1.0660    0.2110    0.3460 C   0  0  0  0  0  0
    2.0640    0.2980    0.7700 H   0  0  0  0  0  0
    0.2170    1.3260    0.3020 C   0  0  0  0  0  0
    0.6820    2.6610    0.8160 C   0  0  0  0  0  0
    1.3390    3.4260   -0.2230 N   0  0  0  0  0  0
    1.4160    3.0090   -1.1430 H   0  0  0  0  0  0
    1.3820    2.5300    1.6490 H   0  0  0  0  0  0
   -0.1640    3.2440    1.1970 H   0  0  0  0  0  0
   -1.0560    1.1890   -0.2710 C   0  0  0  0  0  0
   -1.7260    2.0430   -0.3320 H   0  0  0  0  0  0
   -1.4780   -0.0450   -0.7710 C   0  0  0  0  0  0
   -2.4670   -0.1450   -1.2090 H   0  0  0  0  0  0
   -0.6290   -1.1490   -0.7110 C   0  0  0  0  0  0
   -0.9580   -2.1090   -1.1010 H   0  0  0  0  0  0
    0.6430   -1.0210   -0.1550 C   0  0  0  0  0  0
    1.3050   -1.8820   -0.1140 H   0  0  0  0  0  0
    1.8890    4.6700   -0.1410 C   0  0  0  0  0  0
    1.8170    5.2850    1.0760 N   0  0  0  0  0  0
    2.3650    6.6070    1.2810 C   0  0  0  0  0  0
    2.1530    7.0720    2.6960 C   0  0  0  0  0  0
    1.8920    7.2960    0.5710 H   0  0  0  0  0  0
    3.4330    6.5840    1.0350 H   0  0  0  0  0  0
    1.3780    4.8220    1.8560 H   0  0  0  0  0  0
    2.4120    5.1800   -1.1290 O   0  0  0  0  0  0
    0.9780    7.7480    3.0530 C   0  0  0  0  0  0
    0.2170    7.9600    2.3050 H   0  0  0  0  0  0
    0.7700    8.1560    4.3720 C   0  0  0  0  0  0
   -0.1420    8.6840    4.6400 H   0  0  0  0  0  0
    1.7300    7.8860    5.3460 C   0  0  0  0  0  0
    1.5670    8.2040    6.3720 H   0  0  0  0  0  0
    2.8960    7.2040    5.0040 C   0  0  0  0  0  0
    3.6420    6.9890    5.7640 H   0  0  0  0  0  0
    3.1060    6.7940    3.6860 C   0  0  0  0  0  0
    4.0180    6.2570    3.4350 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  9  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
  5 17  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  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 24  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
 20 25  2  0  0  0
 20 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
605

> <s_m_entry_name>
CamMedNP_druglike.607

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   240.304

> <r_qp_dipole>
     6.063

> <r_qp_SASA>
   543.532

> <r_qp_FOSA>
    67.984

> <r_qp_FISA>
    69.045

> <r_qp_PISA>
   406.504

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   892.362

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0411920

> <r_qp_ACxDN^.5/SA>
   0.0052040

> <r_qp_glob>
   0.8247080

> <r_qp_QPpolrz>
    30.872

> <r_qp_QPlogPC16>
    10.158

> <r_qp_QPlogPoct>
    14.444

> <r_qp_QPlogPw>
    11.120

> <r_qp_QPlogPo/w>
     3.236

> <r_qp_QPlogS>
    -3.276

> <r_qp_CIQPlogS>
    -3.204

> <r_qp_QPlogHERG>
    -4.933

> <r_qp_QPPCaco>
  1085.139

> <r_qp_QPlogBB>
    -0.354

> <r_qp_QPPMDCK>
  1156.357

> <r_qp_QPlogKp>
    -0.976

> <r_qp_IP(eV)>
     9.181

> <r_qp_EA(eV)>
     0.138

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.038

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    38.400

> <r_qp_PSA>
    51.342

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
13.805503

$$$$
LBS_UY_090_1
                    3D
 Structure written by MMmdl.
 54 55  0  0  1  0            999 V2000
    1.3890    0.4460    0.4620 C   0  0  2  0  0  0
    1.8590    0.0780    1.8960 C   0  0  0  0  0  0
    2.6630   -0.6600    1.9070 H   0  0  0  0  0  0
    1.0420   -0.3280    2.4970 H   0  0  0  0  0  0
    2.2230    0.9530    2.4440 H   0  0  0  0  0  0
    0.3040    1.5680    0.6030 C   0  0  0  0  0  0
    0.5060    2.4140   -0.0660 H   0  0  0  0  0  0
    0.3500    2.0030    1.6110 H   0  0  0  0  0  0
   -1.1280    1.1220    0.3410 C   0  0  0  0  0  0
   -1.3230    1.1080   -0.7370 H   0  0  0  0  0  0
   -1.8180    1.8590    0.7700 H   0  0  0  0  0  0
   -1.3900   -0.2420    0.9470 C   0  0  0  0  0  0
   -2.4640   -0.4590    0.8980 H   0  0  0  0  0  0
   -1.1510   -0.2040    2.0170 H   0  0  0  0  0  0
   -0.5780   -1.3600    0.2420 C   0  0  0  0  0  0
   -1.4200   -1.8460   -0.9700 C   0  0  0  0  0  0
   -1.5710   -1.0460   -1.7030 H   0  0  0  0  0  0
   -2.4120   -2.1880   -0.6510 H   0  0  0  0  0  0
   -0.9490   -2.6850   -1.4890 H   0  0  0  0  0  0
   -0.4860   -2.5500    1.2210 C   0  0  0  0  0  0
   -0.1090   -3.4550    0.7340 H   0  0  0  0  0  0
   -1.4750   -2.8020    1.6230 H   0  0  0  0  0  0
    0.1620   -2.3300    2.0730 H   0  0  0  0  0  0
    0.8260   -0.8250   -0.2790 C   0  0  2  0  0  0
    0.6220   -0.4770   -1.3050 H   0  0  0  0  0  0
    1.9200   -1.9290   -0.4220 C   0  0  1  0  0  0
    1.6090   -2.7640   -1.5370 O   0  0  0  0  0  0
    1.0120   -3.4670   -1.2290 H   0  0  0  0  0  0
    1.9610   -2.5740    0.4620 H   0  0  0  0  0  0
    3.3390   -1.4120   -0.6410 C   0  0  0  0  0  0
    3.9000   -2.0630   -1.3210 H   0  0  0  0  0  0
    3.9040   -1.3700    0.2960 H   0  0  0  0  0  0
    3.3130   -0.0250   -1.2070 C   0  0  0  0  0  0
    3.9260    0.2440   -2.2420 O   0  0  0  0  0  0
    2.5620    1.0500   -0.4200 C   0  0  2  0  0  0
    2.0990    1.6660   -1.2040 H   0  0  0  0  0  0
    3.5600    1.9210    0.3670 C   0  0  0  0  0  0
    4.4060    2.8520   -0.5190 C   0  0  0  0  0  0
    3.9620    3.8560   -0.5270 H   0  0  0  0  0  0
    4.3950    2.5360   -1.5670 H   0  0  0  0  0  0
    5.8360    2.9310   -0.0200 C   0  0  0  0  0  0
    6.0620    3.8600    1.1390 C   0  0  0  0  0  0
    7.1110    3.9450    1.4290 H   0  0  0  0  0  0
    5.5020    3.5180    2.0150 H   0  0  0  0  0  0
    5.7190    4.8690    0.8840 H   0  0  0  0  0  0
    6.7820    2.1750   -0.6130 C   0  0  0  0  0  0
    8.2240    2.0360   -0.2610 C   0  0  0  0  0  0
    8.4880    0.6470   -0.1040 O   0  0  0  0  0  0
    9.4350    0.5610    0.0940 H   0  0  0  0  0  0
    8.5020    2.5420    0.6650 H   0  0  0  0  0  0
    8.8450    2.4180   -1.0770 H   0  0  0  0  0  0
    6.4790    1.5400   -1.4470 H   0  0  0  0  0  0
    4.2100    1.2650    0.9610 H   0  0  0  0  0  0
    3.0170    2.5590    1.0760 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 35  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 53  1  0  0  0
 37 54  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 46  2  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 52  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 47 51  1  0  0  0
 48 49  1  0  0  0
M  END
> <s_m_entry_id>
606

> <s_m_entry_name>
CamMedNP_druglike.608

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   308.460

> <r_qp_dipole>
     5.541

> <r_qp_SASA>
   553.084

> <r_qp_FOSA>
   438.236

> <r_qp_FISA>
   105.590

> <r_qp_PISA>
     9.258

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1047.197

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0293200

> <r_qp_ACxDN^.5/SA>
   0.0138080

> <r_qp_glob>
   0.9016960

> <r_qp_QPpolrz>
    31.991

> <r_qp_QPlogPC16>
     9.403

> <r_qp_QPlogPoct>
    16.265

> <r_qp_QPlogPw>
     8.756

> <r_qp_QPlogPo/w>
     2.790

> <r_qp_QPlogS>
    -3.471

> <r_qp_CIQPlogS>
    -3.331

> <r_qp_QPlogHERG>
    -3.167

> <r_qp_QPPCaco>
   987.627

> <r_qp_QPlogBB>
    -0.664

> <r_qp_QPPMDCK>
   488.096

> <r_qp_QPlogKp>
    -2.857

> <r_qp_IP(eV)>
     9.544

> <r_qp_EA(eV)>
    -0.913

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.188

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.879

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.763

> <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>
9

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.145029

$$$$
AN_UY_229
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.1730    0.6880   -0.0110 C   0  0  0  0  0  0
    2.4070    1.4600    0.1800 C   0  0  0  0  0  0
    2.5930    2.2400   -0.5570 H   0  0  0  0  0  0
    3.2640    1.2740    1.1890 C   0  0  0  0  0  0
    3.1180    0.5320    1.9640 H   0  0  0  0  0  0
    0.0640    1.3250   -0.5900 C   0  0  0  0  0  0
    0.1130    2.3780   -0.8600 H   0  0  0  0  0  0
   -1.1260    0.6260   -0.8210 C   0  0  0  0  0  0
   -1.9690    1.1470   -1.2650 H   0  0  0  0  0  0
   -1.2030   -0.7210   -0.4840 C   0  0  0  0  0  0
   -2.3430   -1.4420   -0.6940 O   0  0  0  0  0  0
   -3.0110   -0.8510   -1.0790 H   0  0  0  0  0  0
   -0.1120   -1.3750    0.0760 C   0  0  0  0  0  0
   -0.1820   -2.4300    0.3270 H   0  0  0  0  0  0
    1.0760   -0.6740    0.3070 C   0  0  0  0  0  0
    1.9220   -1.2120    0.7260 H   0  0  0  0  0  0
    4.4600    2.1150    1.2880 C   0  0  0  0  0  0
    4.7970    3.0140    0.5360 O   0  0  0  0  0  0
    5.1850    1.7600    2.3650 O   0  0  0  0  0  0
    5.9590    2.3600    2.3600 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>
607

> <s_m_entry_name>
CamMedNP_druglike.609

> <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>
     2.194

> <r_qp_SASA>
   378.308

> <r_qp_FOSA>
    28.255

> <r_qp_FISA>
   168.420

> <r_qp_PISA>
   181.633

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   587.373

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0081980

> <r_qp_ACxDN^.5/SA>
   0.0102800

> <r_qp_glob>
   0.8965930

> <r_qp_QPpolrz>
    16.519

> <r_qp_QPlogPC16>
     6.519

> <r_qp_QPlogPoct>
     9.662

> <r_qp_QPlogPw>
     7.766

> <r_qp_QPlogPo/w>
     1.432

> <r_qp_QPlogS>
    -1.667

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.264

> <r_qp_QPPCaco>
    63.441

> <r_qp_QPlogBB>
    -1.074

> <r_qp_QPPMDCK>
    31.937

> <r_qp_QPlogKp>
    -3.600

> <r_qp_IP(eV)>
     9.210

> <r_qp_EA(eV)>
     0.642

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.667

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.588

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.793

> <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>
1.248014

$$$$
KN_UB_011
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.1960    0.6510   -0.0350 C   0  0  0  0  0  0
    2.4560    1.3850    0.1390 C   0  0  0  0  0  0
    2.7360    2.0400   -0.6850 H   0  0  0  0  0  0
    3.2280    1.3100    1.2280 C   0  0  0  0  0  0
    2.9860    0.6960    2.0860 H   0  0  0  0  0  0
    0.1680    1.2470   -0.7830 C   0  0  0  0  0  0
    0.2960    2.2460   -1.1960 H   0  0  0  0  0  0
   -1.0400    0.5770   -1.0030 C   0  0  0  0  0  0
   -1.8190    1.0660   -1.5800 H   0  0  0  0  0  0
   -1.2170   -0.7000   -0.4830 C   0  0  0  0  0  0
   -2.3790   -1.3910   -0.6760 O   0  0  0  0  0  0
   -2.9830   -0.8330   -1.1920 H   0  0  0  0  0  0
   -0.2070   -1.3150    0.2470 C   0  0  0  0  0  0
   -0.3530   -2.3170    0.6400 H   0  0  0  0  0  0
    1.0000   -0.6430    0.4660 C   0  0  0  0  0  0
    1.7830   -1.1530    1.0220 H   0  0  0  0  0  0
    4.4590    2.1020    1.2980 C   0  0  0  0  0  0
    5.0860    1.8760    2.4670 O   0  0  0  0  0  0
    5.8900    2.4350    2.4370 H   0  0  0  0  0  0
    4.8970    2.8650    0.4540 O   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  1  0  0  0
 17 20  2  0  0  0
 18 19  1  0  0  0
M  END
> <s_m_entry_id>
608

> <s_m_entry_name>
CamMedNP_druglike.610

> <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>
     2.183

> <r_qp_SASA>
   378.289

> <r_qp_FOSA>
    28.233

> <r_qp_FISA>
   168.416

> <r_qp_PISA>
   181.640

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   587.341

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0081130

> <r_qp_ACxDN^.5/SA>
   0.0102810

> <r_qp_glob>
   0.8966050

> <r_qp_QPpolrz>
    16.518

> <r_qp_QPlogPC16>
     6.519

> <r_qp_QPlogPoct>
     9.661

> <r_qp_QPlogPw>
     7.766

> <r_qp_QPlogPo/w>
     1.432

> <r_qp_QPlogS>
    -1.666

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.264

> <r_qp_QPPCaco>
    63.447

> <r_qp_QPlogBB>
    -1.074

> <r_qp_QPPMDCK>
    31.940

> <r_qp_QPlogKp>
    -3.600

> <r_qp_IP(eV)>
     9.212

> <r_qp_EA(eV)>
     0.641

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.667

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.588

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.787

> <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>
1.249177

$$$$
KN_UB_015
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.1900    0.7100    0.0260 C   0  0  0  0  0  0
    2.4420    1.4720    0.1160 C   0  0  0  0  0  0
    2.7060    2.0500   -0.7680 H   0  0  0  0  0  0
    3.2270    1.5080    1.1980 C   0  0  0  0  0  0
    3.0020    0.9740    2.1130 H   0  0  0  0  0  0
    0.1450    1.2220   -0.7590 C   0  0  0  0  0  0
    0.2550    2.1810   -1.2640 H   0  0  0  0  0  0
   -1.0560    0.5200   -0.9020 C   0  0  0  0  0  0
   -1.8480    0.9440   -1.5110 H   0  0  0  0  0  0
   -1.2100   -0.7070   -0.2660 C   0  0  0  0  0  0
   -2.3640   -1.4270   -0.3800 O   0  0  0  0  0  0
   -2.9820   -0.9250   -0.9360 H   0  0  0  0  0  0
   -0.1830   -1.2400    0.5040 C   0  0  0  0  0  0
   -0.3110   -2.2030    0.9890 H   0  0  0  0  0  0
    1.0170   -0.5360    0.6460 C   0  0  0  0  0  0
    1.8140   -0.9820    1.2360 H   0  0  0  0  0  0
    4.4490    2.3160    1.1790 C   0  0  0  0  0  0
    4.8690    3.0010    0.2620 O   0  0  0  0  0  0
    5.0910    2.2070    2.3570 O   0  0  0  0  0  0
    5.8880    2.7680    2.2650 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>
609

> <s_m_entry_name>
CamMedNP_druglike.611

> <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>
     2.196

> <r_qp_SASA>
   378.305

> <r_qp_FOSA>
    28.264

> <r_qp_FISA>
   168.418

> <r_qp_PISA>
   181.623

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   587.364

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0082090

> <r_qp_ACxDN^.5/SA>
   0.0102800

> <r_qp_glob>
   0.8965920

> <r_qp_QPpolrz>
    16.518

> <r_qp_QPlogPC16>
     6.519

> <r_qp_QPlogPoct>
     9.662

> <r_qp_QPlogPw>
     7.766

> <r_qp_QPlogPo/w>
     1.432

> <r_qp_QPlogS>
    -1.667

> <r_qp_CIQPlogS>
    -1.812

> <r_qp_QPlogHERG>
    -2.264

> <r_qp_QPPCaco>
    63.444

> <r_qp_QPlogBB>
    -1.074

> <r_qp_QPPMDCK>
    31.938

> <r_qp_QPlogKp>
    -3.600

> <r_qp_IP(eV)>
     9.210

> <r_qp_EA(eV)>
     0.642

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.667

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.588

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.785

> <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>
1.248146

$$$$
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>
610

> <s_m_entry_name>
CamMedNP_druglike.612

> <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

$$$$
SE_UB_20_36S
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.1190    0.7310   -0.0300 C   0  0  0  0  0  0
   -0.1620    1.2850   -0.1710 C   0  0  0  0  0  0
   -0.3260    2.3460    0.0010 H   0  0  0  0  0  0
   -1.2350    0.4800   -0.5340 C   0  0  0  0  0  0
   -2.4580    1.0720   -0.6640 O   0  0  0  0  0  0
   -3.1070    0.3960   -0.9200 H   0  0  0  0  0  0
   -1.0600   -0.8800   -0.7550 C   0  0  0  0  0  0
   -1.8910   -1.5180   -1.0400 H   0  0  0  0  0  0
    0.2100   -1.4400   -0.6040 C   0  0  0  0  0  0
    0.3280   -2.5080   -0.7760 H   0  0  0  0  0  0
    1.3170   -0.6510   -0.2290 C   0  0  0  0  0  0
    2.7170   -1.2880   -0.0680 C   0  0  2  0  0  0
    3.2020   -1.6940   -1.4860 C   0  0  0  0  0  0
    3.2080   -0.8420   -2.1780 H   0  0  0  0  0  0
    2.5530   -2.4520   -1.9420 H   0  0  0  0  0  0
    4.2190   -2.1050   -1.4670 H   0  0  0  0  0  0
    2.6510   -2.4820    0.9190 C   0  0  0  0  0  0
    3.7250   -0.3520    0.4960 N   0  0  0  0  0  0
    4.6610   -0.7140    0.3210 H   0  0  0  0  0  0
    3.6110    1.0140   -0.0010 C   0  0  0  0  0  0
    3.7570    1.0540   -1.0870 H   0  0  0  0  0  0
    4.4090    1.6200    0.4420 H   0  0  0  0  0  0
    2.2640    1.6140    0.3890 C   0  0  0  0  0  0
    2.1700    2.6000   -0.0800 H   0  0  0  0  0  0
    2.2160    1.7540    1.4760 H   0  0  0  0  0  0
    2.2420   -2.2470    2.2490 C   0  0  0  0  0  0
    1.9850   -1.2360    2.5650 H   0  0  0  0  0  0
    2.1600   -3.2830    3.1820 C   0  0  0  0  0  0
    1.8400   -3.0610    4.1970 H   0  0  0  0  0  0
    2.4910   -4.5850    2.8090 C   0  0  0  0  0  0
    2.3700   -5.8240    4.0060 Cl  0  0  0  0  0  0
    2.9050   -4.8440    1.5000 C   0  0  0  0  0  0
    3.3320   -6.4330    0.9670 Cl  0  0  0  0  0  0
    2.9850   -3.8010    0.5650 C   0  0  0  0  0  0
    3.3140   -4.0420   -0.4420 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
 11 12  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
 17 26  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
611

> <s_m_entry_name>
CamMedNP_druglike.613

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   308.207

> <r_qp_dipole>
     3.004

> <r_qp_SASA>
   527.385

> <r_qp_FOSA>
   145.445

> <r_qp_FISA>
    68.924

> <r_qp_PISA>
   182.785

> <r_qp_WPSA>
   130.231

> <r_qp_volume>
   911.669

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.750

> <r_qp_dip^2/V>
   0.0099010

> <r_qp_ACxDN^.5/SA>
   0.0046930

> <r_qp_glob>
   0.8621750

> <r_qp_QPpolrz>
    31.434

> <r_qp_QPlogPC16>
     9.840

> <r_qp_QPlogPoct>
    14.583

> <r_qp_QPlogPw>
     7.179

> <r_qp_QPlogPo/w>
     3.706

> <r_qp_QPlogS>
    -4.146

> <r_qp_CIQPlogS>
    -4.308

> <r_qp_QPlogHERG>
    -5.360

> <r_qp_QPPCaco>
   548.521

> <r_qp_QPlogBB>
     0.603

> <r_qp_QPPMDCK>
  1478.200

> <r_qp_QPlogKp>
    -4.112

> <r_qp_IP(eV)>
     9.110

> <r_qp_EA(eV)>
     0.134

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.588

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    34.451

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.001699

$$$$
SE_UB_19_59R
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    0.7810    1.0980   -0.2380 C   0  0  0  0  0  0
   -0.3400    1.9270   -0.0350 C   0  0  0  0  0  0
   -0.2480    2.8550    0.5210 H   0  0  0  0  0  0
   -1.5800    1.5420   -0.5590 C   0  0  0  0  0  0
   -2.4480    2.1790   -0.4060 H   0  0  0  0  0  0
   -1.7130    0.3540   -1.2740 C   0  0  0  0  0  0
   -2.6850    0.0730   -1.6730 H   0  0  0  0  0  0
   -0.6150   -0.4860   -1.4880 C   0  0  0  0  0  0
   -0.7230   -1.4110   -2.0450 H   0  0  0  0  0  0
    0.6190   -0.0890   -0.9590 C   0  0  0  0  0  0
    1.8480   -0.7110   -1.0140 N   0  0  0  0  0  0
    2.7830    0.0500   -0.3660 C   0  0  0  0  0  0
    2.1490    1.1670    0.1380 C   0  0  0  0  0  0
    4.2320   -0.2960   -0.1800 C   0  0  2  0  0  0
    4.9850    0.8980    0.2810 N   0  0  0  0  0  0
    5.0750    1.5340   -0.5110 H   0  0  0  0  0  0
    4.2690    1.6110    1.3620 C   0  0  0  0  0  0
    4.9010    2.4300    1.7230 H   0  0  0  0  0  0
    4.1300    0.9290    2.2110 H   0  0  0  0  0  0
    2.9040    2.1880    0.9150 C   0  0  0  0  0  0
    4.8820   -0.8820   -1.4260 C   0  0  0  0  0  0
    4.2800   -1.0450    0.6230 H   0  0  0  0  0  0
    3.0670    3.0690    0.2820 H   0  0  0  0  0  0
    2.3340    2.5070    1.7940 H   0  0  0  0  0  0
    2.0260   -1.5960   -1.4710 H   0  0  0  0  0  0
    5.6120   -2.0790   -1.3360 C   0  0  0  0  0  0
    5.7160   -2.5910   -0.3820 H   0  0  0  0  0  0
    6.2220   -2.6290   -2.4670 C   0  0  0  0  0  0
    6.7800   -3.5570   -2.3740 H   0  0  0  0  0  0
    6.1120   -1.9820   -3.6950 C   0  0  0  0  0  0
    6.9380   -2.7260   -5.2250 Br  0  0  0  0  0  0
    5.4010   -0.7890   -3.8060 C   0  0  0  0  0  0
    5.3160   -0.2780   -4.7610 H   0  0  0  0  0  0
    4.7920   -0.2400   -2.6750 C   0  0  0  0  0  0
    4.2410    0.6930   -2.7750 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 25  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 23  1  0  0  0
 20 24  1  0  0  0
 21 26  2  0  0  0
 21 34  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
612

> <s_m_entry_name>
CamMedNP_druglike.614

> <i_qp_#stars>
2

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   327.223

> <r_qp_dipole>
     0.818

> <r_qp_SASA>
   535.066

> <r_qp_FOSA>
   108.038

> <r_qp_FISA>
    33.165

> <r_qp_PISA>
   316.809

> <r_qp_WPSA>
    77.054

> <r_qp_volume>
   912.739

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.500

> <r_qp_dip^2/V>
   0.0007340

> <r_qp_ACxDN^.5/SA>
   0.0039650

> <r_qp_glob>
   0.8504640

> <r_qp_QPpolrz>
    33.399

> <r_qp_QPlogPC16>
    10.118

> <r_qp_QPlogPoct>
    14.783

> <r_qp_QPlogPw>
     7.821

> <r_qp_QPlogPo/w>
     4.004

> <r_qp_QPlogS>
    -4.281

> <r_qp_CIQPlogS>
    -4.969

> <r_qp_QPlogHERG>
    -6.189

> <r_qp_QPPCaco>
  1197.567

> <r_qp_QPlogBB>
     0.845

> <r_qp_QPPMDCK>
  1757.788

> <r_qp_QPlogKp>
    -3.077

> <r_qp_IP(eV)>
     8.259

> <r_qp_EA(eV)>
     0.307

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.669

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    26.979

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.014347

$$$$
DPG_UY_006
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    1.4960    0.6170    0.6500 C   0  0  1  0  0  0
    0.3920    1.2740   -0.2770 C   0  0  1  0  0  0
   -0.9370    0.4330   -0.4360 C   0  0  1  0  0  0
   -1.0030   -0.8260    0.4270 C   0  0  0  0  0  0
    0.2720   -1.6630    0.4720 C   0  0  0  0  0  0
    1.5850   -0.8920    0.2280 C   0  0  2  0  0  0
   -1.8320   -1.4720    0.1050 H   0  0  0  0  0  0
   -1.2770   -0.5460    1.4510 H   0  0  0  0  0  0
    0.1870   -2.4520   -0.2860 H   0  0  0  0  0  0
    0.2850   -2.1780    1.4370 H   0  0  0  0  0  0
    2.8770   -1.6920    0.6500 C   0  0  0  0  0  0
    4.1350   -0.8480    0.3340 C   0  0  0  0  0  0
    4.0710    0.5650    0.8940 C   0  0  0  0  0  0
    2.8580    1.3140    0.3540 C   0  0  0  0  0  0
    1.1740    0.8400    2.1440 C   0  0  0  0  0  0
    1.6680   -0.8480   -0.8720 H   0  0  0  0  0  0
    2.9730   -2.9910   -0.1920 C   0  0  0  0  0  0
    2.9210   -2.1350    2.1280 C   0  0  0  0  0  0
    4.2670   -0.7810   -0.7550 H   0  0  0  0  0  0
    5.0350   -1.3460    0.7160 H   0  0  0  0  0  0
    4.9800    1.1050    0.6030 H   0  0  0  0  0  0
    4.0640    0.5510    1.9890 H   0  0  0  0  0  0
    2.9900    1.4240   -0.7310 H   0  0  0  0  0  0
    2.8670    2.3310    0.7640 H   0  0  0  0  0  0
    1.9220    0.4060    2.8050 H   0  0  0  0  0  0
    0.2100    0.4360    2.4490 H   0  0  0  0  0  0
    1.1610    1.9080    2.3910 H   0  0  0  0  0  0
    2.1650   -3.6900    0.0480 H   0  0  0  0  0  0
    3.9190   -3.5130   -0.0060 H   0  0  0  0  0  0
    2.9240   -2.7760   -1.2660 H   0  0  0  0  0  0
    2.9580   -1.3030    2.8280 H   0  0  0  0  0  0
    3.8210   -2.7320    2.3210 H   0  0  0  0  0  0
    2.0700   -2.7670    2.3980 H   0  0  0  0  0  0
    0.0980    2.7620    0.0070 C   0  0  0  0  0  0
   -0.9710    3.3410   -0.9320 C   0  0  0  0  0  0
   -2.0560    2.3210   -1.3280 C   0  0  2  0  0  0
   -2.9980    2.8570   -1.4920 H   0  0  0  0  0  0
   -2.1930    1.3010   -0.1990 C   0  0  0  0  0  0
   -1.1390    0.1100   -1.9420 C   0  0  0  0  0  0
   -0.2160   -0.2230   -2.4300 H   0  0  0  0  0  0
   -1.7000    1.4150   -2.5480 C   0  0  2  0  0  0
   -0.7190    2.0230   -3.3880 O   0  0  0  0  0  0
   -1.2260    2.6670   -3.9260 H   0  0  0  0  0  0
   -2.9230    1.1300   -3.4360 C   0  0  0  0  0  0
   -3.2870    2.3480   -4.0930 O   0  0  0  0  0  0
   -4.0740    2.1510   -4.6330 H   0  0  0  0  0  0
   -3.7770    0.7640   -2.8570 H   0  0  0  0  0  0
   -2.6740    0.4030   -4.2170 H   0  0  0  0  0  0
   -1.8700   -0.7020   -2.0500 H   0  0  0  0  0  0
    0.8600    1.2920   -1.2730 H   0  0  0  0  0  0
    1.0060    3.3680   -0.0800 H   0  0  0  0  0  0
   -0.2540    2.8860    1.0380 H   0  0  0  0  0  0
   -0.5000    3.7890   -1.8140 H   0  0  0  0  0  0
   -1.4510    4.1780   -0.4080 H   0  0  0  0  0  0
   -3.1130    0.7130   -0.3180 H   0  0  0  0  0  0
   -2.2280    1.7540    0.7980 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  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
  5  9  1  0  0  0
  5 10  1  0  0  0
  6 11  1  0  0  0
  6 16  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 12 20  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 13 22  1  0  0  0
 14 23  1  0  0  0
 14 24  1  0  0  0
 15 25  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 18 33  1  0  0  0
 34 35  1  0  0  0
 34 51  1  0  0  0
 34 52  1  0  0  0
 35 36  1  0  0  0
 35 53  1  0  0  0
 35 54  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 41  1  0  0  0
 38 55  1  0  0  0
 38 56  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 49  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 47  1  0  0  0
 44 48  1  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
613

> <s_m_entry_name>
CamMedNP_druglike.615

> <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>
   306.487

> <r_qp_dipole>
     3.105

> <r_qp_SASA>
   531.912

> <r_qp_FOSA>
   459.415

> <r_qp_FISA>
    72.498

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1010.643

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.450

> <r_qp_dip^2/V>
   0.0095380

> <r_qp_ACxDN^.5/SA>
   0.0065140

> <r_qp_glob>
   0.9156370

> <r_qp_QPpolrz>
    32.366

> <r_qp_QPlogPC16>
     8.846

> <r_qp_QPlogPoct>
    14.480

> <r_qp_QPlogPw>
     6.173

> <r_qp_QPlogPo/w>
     3.883

> <r_qp_QPlogS>
    -4.374

> <r_qp_CIQPlogS>
    -4.233

> <r_qp_QPlogHERG>
    -2.897

> <r_qp_QPPCaco>
  2034.259

> <r_qp_QPlogBB>
    -0.194

> <r_qp_QPPMDCK>
  1065.861

> <r_qp_QPlogKp>
    -2.568

> <r_qp_IP(eV)>
    10.632

> <r_qp_EA(eV)>
    -2.721

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.682

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    38.613

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.035089

$$$$
SE_UB_19_66R
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    0.5690    1.0810   -0.4300 C   0  0  0  0  0  0
   -0.6620    1.7630   -0.3620 C   0  0  0  0  0  0
   -0.7650    2.6570    0.2450 H   0  0  0  0  0  0
   -1.7560    1.2770   -1.0880 C   0  0  0  0  0  0
   -2.7070    1.8010   -1.0390 H   0  0  0  0  0  0
   -1.6380    0.1300   -1.8710 C   0  0  0  0  0  0
   -2.5000   -0.2300   -2.4270 H   0  0  0  0  0  0
   -0.4270   -0.5650   -1.9540 C   0  0  0  0  0  0
   -0.3390   -1.4580   -2.5650 H   0  0  0  0  0  0
    0.6590   -0.0670   -1.2240 C   0  0  0  0  0  0
    1.9490   -0.5420   -1.1210 N   0  0  0  0  0  0
    2.6800    0.2760   -0.3030 C   0  0  0  0  0  0
    1.8480    1.2780    0.1540 C   0  0  0  0  0  0
    4.1190    0.0860    0.0830 C   0  0  1  0  0  0
    4.1420   -0.7040    0.8470 H   0  0  0  0  0  0
    5.0100   -0.3370   -1.0760 C   0  0  0  0  0  0
    4.6450    1.3260    0.7090 N   0  0  0  0  0  0
    4.7680    2.0180   -0.0290 H   0  0  0  0  0  0
    3.6990    1.8780    1.7040 C   0  0  0  0  0  0
    4.1680    2.7380    2.1950 H   0  0  0  0  0  0
    3.5250    1.1300    2.4880 H   0  0  0  0  0  0
    2.3520    2.3240    1.0850 C   0  0  0  0  0  0
    2.4950    3.2580    0.5280 H   0  0  0  0  0  0
    1.6260    2.5160    1.8830 H   0  0  0  0  0  0
    2.2960   -1.3700   -1.5860 H   0  0  0  0  0  0
    5.8750   -1.4340   -0.9280 C   0  0  0  0  0  0
    5.9080   -1.9810    0.0120 H   0  0  0  0  0  0
    6.7030   -1.8260   -1.9820 C   0  0  0  0  0  0
    7.7520   -3.1770   -1.7850 Cl  0  0  0  0  0  0
    6.6890   -1.1340   -3.1910 C   0  0  0  0  0  0
    7.3330   -1.4390   -4.0110 H   0  0  0  0  0  0
    5.8440   -0.0380   -3.3480 C   0  0  0  0  0  0
    5.8320    0.5100   -4.2870 H   0  0  0  0  0  0
    5.0130    0.3610   -2.2980 C   0  0  0  0  0  0
    4.3630    1.2220   -2.4400 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 25  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 16 26  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 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 24  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
614

> <s_m_entry_name>
CamMedNP_druglike.616

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   282.772

> <r_qp_dipole>
     1.949

> <r_qp_SASA>
   526.812

> <r_qp_FOSA>
   108.044

> <r_qp_FISA>
    33.043

> <r_qp_PISA>
   314.409

> <r_qp_WPSA>
    71.316

> <r_qp_volume>
   902.595

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.500

> <r_qp_dip^2/V>
   0.0042090

> <r_qp_ACxDN^.5/SA>
   0.0040270

> <r_qp_glob>
   0.8573760

> <r_qp_QPpolrz>
    32.970

> <r_qp_QPlogPC16>
     9.988

> <r_qp_QPlogPoct>
    14.667

> <r_qp_QPlogPw>
     7.782

> <r_qp_QPlogPo/w>
     3.917

> <r_qp_QPlogS>
    -4.106

> <r_qp_CIQPlogS>
    -4.050

> <r_qp_QPlogHERG>
    -6.065

> <r_qp_QPPCaco>
  1200.761

> <r_qp_QPlogBB>
     0.837

> <r_qp_QPPMDCK>
  1639.771

> <r_qp_QPlogKp>
    -3.084

> <r_qp_IP(eV)>
     8.246

> <r_qp_EA(eV)>
     0.207

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.642

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    26.977

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.018296

$$$$
SE_UB_17_32
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    2.9780   -1.9230    0.9570 C   0  0  0  0  0  0
    1.8870   -1.0620    0.9570 C   0  0  0  0  0  0
    1.9360    0.1870    0.3290 C   0  0  0  0  0  0
    3.1330    0.5800   -0.2920 C   0  0  0  0  0  0
    4.2300   -0.2850   -0.2920 C   0  0  0  0  0  0
    4.1580   -1.5310    0.3220 C   0  0  0  0  0  0
    0.7280    1.1300    0.4030 C   0  0  2  0  0  0
    2.1970    2.9140   -0.4090 C   0  0  0  0  0  0
    3.2520    1.9410   -0.9480 C   0  0  0  0  0  0
   -0.5950    0.4600    0.0630 C   0  0  0  0  0  0
   -1.7350    0.7640    0.8050 C   0  0  0  0  0  0
   -0.7190   -0.4090   -1.0260 C   0  0  0  0  0  0
   -2.9740    0.2140    0.4800 C   0  0  0  0  0  0
   -1.9510   -0.9570   -1.3610 C   0  0  0  0  0  0
   -3.0860   -0.6520   -0.6100 C   0  0  0  0  0  0
    0.8500    2.3460   -0.4210 N   0  0  0  0  0  0
    5.2730   -2.3250    0.2790 O   0  0  0  0  0  0
    2.9120   -2.8900    1.4460 H   0  0  0  0  0  0
    0.9740   -1.3740    1.4540 H   0  0  0  0  0  0
    5.1610    0.0090   -0.7650 H   0  0  0  0  0  0
    0.6570    1.4740    1.4440 H   0  0  0  0  0  0
    2.1880    3.8390   -0.9900 H   0  0  0  0  0  0
    2.4360    3.1890    0.6240 H   0  0  0  0  0  0
    3.1240    1.8380   -2.0340 H   0  0  0  0  0  0
    4.2600    2.3400   -0.7930 H   0  0  0  0  0  0
   -1.6710    1.4430    1.6460 H   0  0  0  0  0  0
    0.1550   -0.6740   -1.6090 H   0  0  0  0  0  0
   -2.0450   -1.6310   -2.2030 H   0  0  0  0  0  0
    0.5630    2.1430   -1.3740 H   0  0  0  0  0  0
    5.1050   -3.1470    0.7510 H   0  0  0  0  0  0
   -4.3610    0.6300    1.4600 Cl  0  0  0  0  0  0
   -4.6150   -1.3720   -1.0570 Cl  0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 16  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 26  1  0  0  0
 12 14  2  0  0  0
 12 27  1  0  0  0
 13 15  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 32  1  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END
> <s_m_entry_id>
615

> <s_m_entry_name>
CamMedNP_druglike.617

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   294.180

> <r_qp_dipole>
     2.888

> <r_qp_SASA>
   516.785

> <r_qp_FOSA>
   110.506

> <r_qp_FISA>
    72.955

> <r_qp_PISA>
   202.822

> <r_qp_WPSA>
   130.502

> <r_qp_volume>
   874.988

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0095330

> <r_qp_ACxDN^.5/SA>
   0.0061570

> <r_qp_glob>
   0.8560970

> <r_qp_QPpolrz>
    30.158

> <r_qp_QPlogPC16>
     9.620

> <r_qp_QPlogPoct>
    14.428

> <r_qp_QPlogPw>
     7.809

> <r_qp_QPlogPo/w>
     3.356

> <r_qp_QPlogS>
    -3.831

> <r_qp_CIQPlogS>
    -3.846

> <r_qp_QPlogHERG>
    -5.554

> <r_qp_QPPCaco>
   502.305

> <r_qp_QPlogBB>
     0.558

> <r_qp_QPPMDCK>
  1348.648

> <r_qp_QPlogKp>
    -4.116

> <r_qp_IP(eV)>
     9.208

> <r_qp_EA(eV)>
     0.274

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.411

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.939

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    36.590

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.003322

$$$$
SE_UB_20_36R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.1080    0.7420    0.0650 C   0  0  0  0  0  0
   -0.1790    1.2910   -0.0090 C   0  0  0  0  0  0
   -0.3510    2.3320    0.2500 H   0  0  0  0  0  0
   -1.2520    0.5010   -0.4100 C   0  0  0  0  0  0
   -2.4830    1.0880   -0.4680 O   0  0  0  0  0  0
   -3.1400    0.4200   -0.7240 H   0  0  0  0  0  0
   -1.0700   -0.8390   -0.7320 C   0  0  0  0  0  0
   -1.9020   -1.4620   -1.0450 H   0  0  0  0  0  0
    0.2070   -1.3950   -0.6510 C   0  0  0  0  0  0
    0.3430   -2.4450   -0.9040 H   0  0  0  0  0  0
    1.3090   -0.6150   -0.2530 C   0  0  0  0  0  0
    2.7010   -1.2370   -0.1920 C   0  0  1  0  0  0
    2.5750   -2.1480    0.4110 H   0  0  0  0  0  0
    3.2550   -1.6770   -1.5490 C   0  0  0  0  0  0
    3.6830   -0.4230    0.5520 N   0  0  0  0  0  0
    4.6200   -0.7840    0.3820 H   0  0  0  0  0  0
    3.6190    0.9920    0.1950 C   0  0  0  0  0  0
    3.8360    1.1370   -0.8700 H   0  0  0  0  0  0
    4.3960    1.5340    0.7450 H   0  0  0  0  0  0
    2.2560    1.5870    0.5530 C   0  0  0  0  0  0
    2.1880    2.5950    0.1250 H   0  0  0  0  0  0
    2.1710    1.6810    1.6430 H   0  0  0  0  0  0
    4.0270   -2.8510   -1.6280 C   0  0  0  0  0  0
    4.2080   -3.4390   -0.7300 H   0  0  0  0  0  0
    4.5670   -3.2760   -2.8480 C   0  0  0  0  0  0
    5.4960   -4.7340   -2.8520 Cl  0  0  0  0  0  0
    4.3480   -2.5270   -4.0070 C   0  0  0  0  0  0
    4.9820   -2.9920   -5.5450 Cl  0  0  0  0  0  0
    3.5920   -1.3550   -3.9400 C   0  0  0  0  0  0
    3.4160   -0.7600   -4.8340 H   0  0  0  0  0  0
    3.0540   -0.9320   -2.7220 C   0  0  0  0  0  0
    2.4730   -0.0120   -2.7010 H   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  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
 12 14  1  0  0  0
 12 15  1  0  0  0
 14 23  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
616

> <s_m_entry_name>
CamMedNP_druglike.618

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   294.180

> <r_qp_dipole>
     1.503

> <r_qp_SASA>
   509.418

> <r_qp_FOSA>
   102.470

> <r_qp_FISA>
    77.315

> <r_qp_PISA>
   199.230

> <r_qp_WPSA>
   130.404

> <r_qp_volume>
   867.751

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0026020

> <r_qp_ACxDN^.5/SA>
   0.0062460

> <r_qp_glob>
   0.8636830

> <r_qp_QPpolrz>
    29.834

> <r_qp_QPlogPC16>
     9.590

> <r_qp_QPlogPoct>
    14.256

> <r_qp_QPlogPw>
     7.797

> <r_qp_QPlogPo/w>
     3.310

> <r_qp_QPlogS>
    -3.700

> <r_qp_CIQPlogS>
    -3.846

> <r_qp_QPlogHERG>
    -5.414

> <r_qp_QPPCaco>
   456.695

> <r_qp_QPlogBB>
     0.531

> <r_qp_QPPMDCK>
  1215.288

> <r_qp_QPlogKp>
    -4.209

> <r_qp_IP(eV)>
     9.090

> <r_qp_EA(eV)>
     0.357

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.394

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.929

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    36.994

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.003627

$$$$
SE_UB_20_46S
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.1430    0.6750   -0.1030 C   0  0  0  0  0  0
   -0.1350    1.2220   -0.2920 C   0  0  0  0  0  0
   -0.3100    2.2830   -0.1330 H   0  0  0  0  0  0
   -1.1920    0.4090   -0.6840 C   0  0  0  0  0  0
   -2.4130    0.9940   -0.8580 O   0  0  0  0  0  0
   -3.0500    0.3130   -1.1300 H   0  0  0  0  0  0
   -1.0040   -0.9520   -0.8890 C   0  0  0  0  0  0
   -1.8220   -1.5960   -1.1960 H   0  0  0  0  0  0
    0.2630   -1.5050   -0.6910 C   0  0  0  0  0  0
    0.3920   -2.5740   -0.8500 H   0  0  0  0  0  0
    1.3540   -0.7070   -0.2860 C   0  0  0  0  0  0
    2.7510   -1.3370   -0.0770 C   0  0  2  0  0  0
    3.2860   -1.7360   -1.4790 C   0  0  0  0  0  0
    3.3080   -0.8840   -2.1690 H   0  0  0  0  0  0
    2.6600   -2.4990   -1.9570 H   0  0  0  0  0  0
    4.3060   -2.1380   -1.4260 H   0  0  0  0  0  0
    2.6600   -2.5350    0.9020 C   0  0  0  0  0  0
    3.7310   -0.3940    0.5230 N   0  0  0  0  0  0
    4.6740   -0.7550    0.3910 H   0  0  0  0  0  0
    3.6320    0.9690    0.0160 C   0  0  0  0  0  0
    3.8220    1.0050   -1.0630 H   0  0  0  0  0  0
    4.4100    1.5810    0.4880 H   0  0  0  0  0  0
    2.2690    1.5660    0.3490 C   0  0  0  0  0  0
    2.1880    2.5480   -0.1320 H   0  0  0  0  0  0
    2.1790    1.7150    1.4320 H   0  0  0  0  0  0
    2.1980   -2.3090    2.2180 C   0  0  0  0  0  0
    1.9210   -1.3020    2.5280 H   0  0  0  0  0  0
    2.0910   -3.3500    3.1430 C   0  0  0  0  0  0
    1.7310   -3.1390    4.1460 H   0  0  0  0  0  0
    2.4490   -4.6400    2.7670 C   0  0  0  0  0  0
    2.3080   -6.0560    4.0120 Br  0  0  0  0  0  0
    2.9130   -4.8950    1.4790 C   0  0  0  0  0  0
    3.1980   -5.9010    1.1810 H   0  0  0  0  0  0
    3.0200   -3.8490    0.5540 C   0  0  0  0  0  0
    3.3890   -4.0950   -0.4370 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
 11 12  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
 17 26  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
617

> <s_m_entry_name>
CamMedNP_druglike.619

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   318.212

> <r_qp_dipole>
     2.440

> <r_qp_SASA>
   510.130

> <r_qp_FOSA>
   143.858

> <r_qp_FISA>
    68.930

> <r_qp_PISA>
   220.255

> <r_qp_WPSA>
    77.087

> <r_qp_volume>
   878.292

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.750

> <r_qp_dip^2/V>
   0.0067800

> <r_qp_ACxDN^.5/SA>
   0.0048510

> <r_qp_glob>
   0.8694480

> <r_qp_QPpolrz>
    30.457

> <r_qp_QPlogPC16>
     9.437

> <r_qp_QPlogPoct>
    14.008

> <r_qp_QPlogPw>
     7.373

> <r_qp_QPlogPo/w>
     3.340

> <r_qp_QPlogS>
    -3.603

> <r_qp_CIQPlogS>
    -4.514

> <r_qp_QPlogHERG>
    -5.421

> <r_qp_QPPCaco>
   548.447

> <r_qp_QPlogBB>
     0.483

> <r_qp_QPPMDCK>
   756.045

> <r_qp_QPlogKp>
    -3.981

> <r_qp_IP(eV)>
     9.084

> <r_qp_EA(eV)>
     0.079

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.498

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.527

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    34.480

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.008295

$$$$
SE_UB_19_29R
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    1.2300    0.7500   -0.1500 C   0  0  0  0  0  0
    0.0000    1.4200    0.0000 C   0  0  0  0  0  0
    0.0000    2.5000    0.0000 H   0  0  0  0  0  0
   -1.2300    0.7100    0.0000 C   0  0  0  0  0  0
   -2.1650    1.2500    0.0000 H   0  0  0  0  0  0
   -1.2300   -0.7100    0.0000 C   0  0  0  0  0  0
   -2.1650   -1.2500    0.0000 H   0  0  0  0  0  0
    0.0000   -1.4200    0.0000 C   0  0  0  0  0  0
    0.0000   -2.5000    0.0000 H   0  0  0  0  0  0
    1.2300   -0.7500    0.1500 C   0  0  0  0  0  0
    2.6560   -1.2140   -0.1500 N   0  0  0  0  0  0
    3.5250    0.0440   -0.2930 C   0  0  0  0  0  0
    2.6700    1.1690    0.2930 C   0  0  0  0  0  0
    5.0270    0.1220   -0.0170 C   0  0  2  0  0  0
    5.6460    1.5210   -0.0320 N   0  0  0  0  0  0
    5.8490    1.7580   -0.9930 H   0  0  0  0  0  0
    4.7910    2.6460    0.5550 C   0  0  0  0  0  0
    5.1560    3.5880    0.1460 H   0  0  0  0  0  0
    4.9310    2.6400    1.6360 H   0  0  0  0  0  0
    3.2890    2.5680    0.2780 C   0  0  0  0  0  0
    5.7040   -0.6710   -1.0250 C   0  0  0  0  0  0
    5.2070   -0.3100    0.9670 H   0  0  0  0  0  0
    3.1090    3.0000   -0.7060 H   0  0  0  0  0  0
    2.7800    3.1640    1.0360 H   0  0  0  0  0  0
    2.9690   -2.1700   -0.2380 H   0  0  0  0  0  0
    5.1990   -1.9500   -1.3780 C   0  0  0  0  0  0
    4.3110   -2.3320   -0.8960 H   0  0  0  0  0  0
    5.8610   -2.7280   -2.3650 C   0  0  0  0  0  0
    5.4770   -3.7010   -2.6330 H   0  0  0  0  0  0
    7.0290   -2.2250   -2.9980 C   0  0  0  0  0  0
    7.8320   -3.1670   -4.1940 Cl  0  0  0  0  0  0
    7.5330   -0.9460   -2.6450 C   0  0  0  0  0  0
    8.4210   -0.5640   -3.1270 H   0  0  0  0  0  0
    6.8710   -0.1690   -1.6580 C   0  0  0  0  0  0
    7.2550    0.8040   -1.3900 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 25  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 23  1  0  0  0
 20 24  1  0  0  0
 21 26  2  0  0  0
 21 34  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
618

> <s_m_entry_name>
CamMedNP_druglike.620

> <i_qp_#stars>
2

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   282.772

> <r_qp_dipole>
     0.938

> <r_qp_SASA>
   527.623

> <r_qp_FOSA>
   114.956

> <r_qp_FISA>
    24.075

> <r_qp_PISA>
   317.019

> <r_qp_WPSA>
    71.573

> <r_qp_volume>
   903.801

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.500

> <r_qp_dip^2/V>
   0.0009740

> <r_qp_ACxDN^.5/SA>
   0.0040200

> <r_qp_glob>
   0.8568210

> <r_qp_QPpolrz>
    33.044

> <r_qp_QPlogPC16>
     9.955

> <r_qp_QPlogPoct>
    14.608

> <r_qp_QPlogPw>
     7.741

> <r_qp_QPlogPo/w>
     3.990

> <r_qp_QPlogS>
    -4.121

> <r_qp_CIQPlogS>
    -4.050

> <r_qp_QPlogHERG>
    -6.087

> <r_qp_QPPCaco>
  1460.492

> <r_qp_QPlogBB>
     0.919

> <r_qp_QPPMDCK>
  2032.875

> <r_qp_QPlogKp>
    -2.909

> <r_qp_IP(eV)>
     8.234

> <r_qp_EA(eV)>
     0.712

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.645

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    23.717

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.026361

$$$$
SE_UB_17_52R
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
   -2.6310   -2.1740   -0.2400 C   0  0  0  0  0  0
   -1.8520   -1.0760   -0.6100 C   0  0  0  0  0  0
   -2.2270    0.2290   -0.2420 C   0  0  0  0  0  0
   -3.4070    0.4180    0.5060 C   0  0  0  0  0  0
   -4.1770   -0.6900    0.8840 C   0  0  0  0  0  0
   -3.7880   -1.9710    0.5040 C   0  0  0  0  0  0
   -1.3710    1.4170   -0.6720 C   0  0  2  0  0  0
   -0.3400    1.1310   -0.4160 H   0  0  0  0  0  0
   -3.0790    2.9080    0.2000 C   0  0  0  0  0  0
   -3.8130    1.7980    0.9570 C   0  0  0  0  0  0
   -1.6410    2.6420    0.1130 N   0  0  0  0  0  0
   -4.5770   -3.0160    0.8890 O   0  0  0  0  0  0
   -2.3200   -3.1700   -0.5410 H   0  0  0  0  0  0
   -0.9490   -1.2410   -1.1940 H   0  0  0  0  0  0
   -5.0790   -0.5620    1.4760 H   0  0  0  0  0  0
   -1.3690    1.7120   -2.1710 C   0  0  0  0  0  0
   -3.2330    3.8600    0.7210 H   0  0  0  0  0  0
   -3.5080    3.0400   -0.8010 H   0  0  0  0  0  0
   -3.5930    1.8830    2.0290 H   0  0  0  0  0  0
   -4.8930    1.9320    0.8250 H   0  0  0  0  0  0
   -1.2840    2.4900    1.0560 H   0  0  0  0  0  0
   -4.1960   -3.8370    0.5380 H   0  0  0  0  0  0
   -0.2420    2.3280   -2.7430 C   0  0  0  0  0  0
    0.6140    2.5820   -2.1200 H   0  0  0  0  0  0
   -0.2000    2.6320   -4.1060 C   0  0  0  0  0  0
    0.6910    3.1040   -4.5170 H   0  0  0  0  0  0
   -1.2930    2.3420   -4.9320 C   0  0  0  0  0  0
   -1.2380    2.6500   -6.4040 C   0  0  0  0  0  0
   -0.5570    3.7970   -6.6850 F   0  0  0  0  0  0
   -2.4680    2.8040   -6.9690 F   0  0  0  0  0  0
   -0.6200    1.6670   -7.1160 F   0  0  0  0  0  0
   -2.4220    1.7320   -4.3700 C   0  0  0  0  0  0
   -3.2840    1.4930   -4.9900 H   0  0  0  0  0  0
   -2.4630    1.4290   -3.0050 C   0  0  0  0  0  0
   -3.3640    0.9710   -2.6030 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 34  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
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
619

> <s_m_entry_name>
CamMedNP_druglike.621

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   293.288

> <r_qp_dipole>
     5.101

> <r_qp_SASA>
   512.583

> <r_qp_FOSA>
    98.113

> <r_qp_FISA>
    76.885

> <r_qp_PISA>
   218.835

> <r_qp_WPSA>
   118.750

> <r_qp_volume>
   889.716

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0292490

> <r_qp_ACxDN^.5/SA>
   0.0062080

> <r_qp_glob>
   0.8727750

> <r_qp_QPpolrz>
    30.900

> <r_qp_QPlogPC16>
     8.299

> <r_qp_QPlogPoct>
    14.998

> <r_qp_QPlogPw>
     7.931

> <r_qp_QPlogPo/w>
     3.349

> <r_qp_QPlogS>
    -3.705

> <r_qp_CIQPlogS>
    -3.828

> <r_qp_QPlogHERG>
    -5.360

> <r_qp_QPPCaco>
   460.996

> <r_qp_QPlogBB>
     0.520

> <r_qp_QPPMDCK>
  1059.829

> <r_qp_QPlogKp>
    -4.132

> <r_qp_IP(eV)>
     9.344

> <r_qp_EA(eV)>
     0.468

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.456

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.229

> <r_qp_SAfluorine>
   118.750

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.007

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.004265

$$$$
SE_UB_17_60R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
   -3.3980   -1.9770   -0.6030 C   0  0  0  0  0  0
   -2.1770   -1.3100   -0.7180 C   0  0  0  0  0  0
   -2.0570    0.0410   -0.3460 C   0  0  0  0  0  0
   -3.1890    0.7210    0.1470 C   0  0  0  0  0  0
   -4.4080    0.0410    0.2700 C   0  0  0  0  0  0
   -4.5040   -1.2940   -0.1090 C   0  0  0  0  0  0
   -0.7200    0.7580   -0.5040 C   0  0  2  0  0  0
    0.0220    0.0800   -0.0570 H   0  0  0  0  0  0
   -1.8160    2.8440    0.0880 C   0  0  0  0  0  0
   -3.0830    2.1540    0.6010 C   0  0  0  0  0  0
   -0.6290    2.0060    0.2830 N   0  0  0  0  0  0
   -5.7160   -1.9070    0.0240 O   0  0  0  0  0  0
   -3.4630   -3.0190   -0.9010 H   0  0  0  0  0  0
   -1.3150   -1.8490   -1.1090 H   0  0  0  0  0  0
   -5.2860    0.5470    0.6630 H   0  0  0  0  0  0
   -0.2730    0.9820   -1.9490 C   0  0  0  0  0  0
   -1.6780    3.7870    0.6300 H   0  0  0  0  0  0
   -1.9270    3.1170   -0.9670 H   0  0  0  0  0  0
   -3.0850    2.1640    1.6980 H   0  0  0  0  0  0
   -3.9580    2.7200    0.2600 H   0  0  0  0  0  0
   -0.5770    1.7480    1.2680 H   0  0  0  0  0  0
   -5.6380   -2.8220   -0.2940 H   0  0  0  0  0  0
    1.1030    1.0310   -2.2390 C   0  0  0  0  0  0
    1.8330    0.9100   -1.4400 H   0  0  0  0  0  0
    1.5570    1.2430   -3.5430 C   0  0  0  0  0  0
    2.6240    1.2760   -3.7460 H   0  0  0  0  0  0
    0.6440    1.4200   -4.5800 C   0  0  0  0  0  0
    1.0060    1.5860   -5.5910 H   0  0  0  0  0  0
   -0.7210    1.3890   -4.3040 C   0  0  0  0  0  0
   -1.9650    1.6410   -5.7070 Br  0  0  0  0  0  0
   -1.1820    1.1770   -3.0030 C   0  0  0  0  0  0
   -2.2530    1.1680   -2.8120 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 31  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
620

> <s_m_entry_name>
CamMedNP_druglike.622

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   304.186

> <r_qp_dipole>
     3.024

> <r_qp_SASA>
   490.374

> <r_qp_FOSA>
    98.932

> <r_qp_FISA>
    77.048

> <r_qp_PISA>
   237.461

> <r_qp_WPSA>
    76.933

> <r_qp_volume>
   842.264

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0108560

> <r_qp_ACxDN^.5/SA>
   0.0064890

> <r_qp_glob>
   0.8795680

> <r_qp_QPpolrz>
    29.179

> <r_qp_QPlogPC16>
     9.316

> <r_qp_QPlogPoct>
    13.974

> <r_qp_QPlogPw>
     7.990

> <r_qp_QPlogPo/w>
     2.894

> <r_qp_QPlogS>
    -3.130

> <r_qp_CIQPlogS>
    -4.050

> <r_qp_QPlogHERG>
    -5.339

> <r_qp_QPPCaco>
   459.363

> <r_qp_QPlogBB>
     0.427

> <r_qp_QPPMDCK>
   623.019

> <r_qp_QPlogKp>
    -4.070

> <r_qp_IP(eV)>
     9.198

> <r_qp_EA(eV)>
     0.099

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.331

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.536

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.036

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.019204

$$$$
SE_UB_17_49R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    2.7220   -2.1270    0.4210 C   0  0  0  0  0  0
    1.9030   -1.0320    0.7060 C   0  0  0  0  0  0
    2.2650    0.2630    0.2920 C   0  0  0  0  0  0
    3.4690    0.4470   -0.4150 C   0  0  0  0  0  0
    4.2800   -0.6580   -0.7060 C   0  0  0  0  0  0
    3.9040   -1.9300   -0.2840 C   0  0  0  0  0  0
    1.3680    1.4490    0.6350 C   0  0  2  0  0  0
    0.3530    1.1280    0.3550 H   0  0  0  0  0  0
    3.0750    2.9390   -0.2400 C   0  0  0  0  0  0
    3.8610    1.8140   -0.9170 C   0  0  0  0  0  0
    1.6400    2.6440   -0.1930 N   0  0  0  0  0  0
    4.7320   -2.9700   -0.5880 O   0  0  0  0  0  0
    2.4210   -3.1150    0.7550 H   0  0  0  0  0  0
    0.9810   -1.1920    1.2610 H   0  0  0  0  0  0
    5.2040   -0.5340   -1.2640 H   0  0  0  0  0  0
    1.3050    1.8080    2.1200 C   0  0  0  0  0  0
    3.2270    3.8690   -0.8000 H   0  0  0  0  0  0
    3.4620    3.1280    0.7680 H   0  0  0  0  0  0
    3.6800    1.8420   -1.9990 H   0  0  0  0  0  0
    4.9320    1.9800   -0.7510 H   0  0  0  0  0  0
    1.3220    2.4420   -1.1410 H   0  0  0  0  0  0
    4.3460   -3.7900   -0.2380 H   0  0  0  0  0  0
    2.3810    1.5960    3.0000 C   0  0  0  0  0  0
    3.3100    1.1550    2.6450 H   0  0  0  0  0  0
    2.2840    1.9500    4.3480 C   0  0  0  0  0  0
    3.1290    1.7730    5.0080 H   0  0  0  0  0  0
    1.1130    2.5300    4.8290 C   0  0  0  0  0  0
    0.9830    3.0100    6.6530 Br  0  0  0  0  0  0
    0.0380    2.7630    3.9750 C   0  0  0  0  0  0
   -0.8760    3.2230    4.3410 H   0  0  0  0  0  0
    0.1370    2.4070    2.6280 C   0  0  0  0  0  0
   -0.7040    2.6080    1.9660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 31  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
621

> <s_m_entry_name>
CamMedNP_druglike.623

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   304.186

> <r_qp_dipole>
     3.005

> <r_qp_SASA>
   490.052

> <r_qp_FOSA>
    99.026

> <r_qp_FISA>
    76.984

> <r_qp_PISA>
   236.977

> <r_qp_WPSA>
    77.066

> <r_qp_volume>
   841.934

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0107260

> <r_qp_ACxDN^.5/SA>
   0.0064930

> <r_qp_glob>
   0.8799170

> <r_qp_QPpolrz>
    29.161

> <r_qp_QPlogPC16>
     9.312

> <r_qp_QPlogPoct>
    13.967

> <r_qp_QPlogPw>
     7.986

> <r_qp_QPlogPo/w>
     2.987

> <r_qp_QPlogS>
    -3.125

> <r_qp_CIQPlogS>
    -4.050

> <r_qp_QPlogHERG>
    -5.331

> <r_qp_QPPCaco>
   460.005

> <r_qp_QPlogBB>
     0.428

> <r_qp_QPPMDCK>
   625.001

> <r_qp_QPlogKp>
    -4.070

> <r_qp_IP(eV)>
     9.223

> <r_qp_EA(eV)>
     0.088

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.330

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.094

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.026

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.019407

$$$$
SE_UB_20_46R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.1050    0.6820   -0.0020 C   0  0  0  0  0  0
   -0.1820    1.2270   -0.1080 C   0  0  0  0  0  0
   -0.3640    2.2680    0.1480 H   0  0  0  0  0  0
   -1.2410    0.4350   -0.5380 C   0  0  0  0  0  0
   -2.4730    1.0160   -0.6300 O   0  0  0  0  0  0
   -3.1110    0.3480   -0.9300 H   0  0  0  0  0  0
   -1.0470   -0.9040   -0.8580 C   0  0  0  0  0  0
   -1.8680   -1.5300   -1.1940 H   0  0  0  0  0  0
    0.2300   -1.4570   -0.7440 C   0  0  0  0  0  0
    0.3760   -2.5060   -0.9960 H   0  0  0  0  0  0
    1.3180   -0.6740   -0.3160 C   0  0  0  0  0  0
    2.7100   -1.2930   -0.2170 C   0  0  1  0  0  0
    2.5700   -2.1990    0.3910 H   0  0  0  0  0  0
    3.2970   -1.7450   -1.5560 C   0  0  0  0  0  0
    3.6730   -0.4730    0.5440 N   0  0  0  0  0  0
    4.6140   -0.8300    0.3860 H   0  0  0  0  0  0
    3.6100    0.9410    0.1820 C   0  0  0  0  0  0
    3.8460    1.0840   -0.8780 H   0  0  0  0  0  0
    4.3750    1.4880    0.7450 H   0  0  0  0  0  0
    2.2380    1.5310    0.5140 C   0  0  0  0  0  0
    2.1750    2.5390    0.0870 H   0  0  0  0  0  0
    2.1300    1.6210    1.6020 H   0  0  0  0  0  0
    4.0630   -2.9240   -1.6070 C   0  0  0  0  0  0
    4.2240   -3.5150   -0.7070 H   0  0  0  0  0  0
    4.6310   -3.3580   -2.8070 C   0  0  0  0  0  0
    5.2160   -4.2740   -2.8220 H   0  0  0  0  0  0
    4.4420   -2.6130   -3.9690 C   0  0  0  0  0  0
    5.2090   -3.1990   -5.5950 Br  0  0  0  0  0  0
    3.6950   -1.4380   -3.9400 C   0  0  0  0  0  0
    3.5480   -0.8500   -4.8420 H   0  0  0  0  0  0
    3.1290   -1.0050   -2.7390 C   0  0  0  0  0  0
    2.5530   -0.0820   -2.7380 H   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  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
 12 14  1  0  0  0
 12 15  1  0  0  0
 14 23  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
622

> <s_m_entry_name>
CamMedNP_druglike.624

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <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>
   304.186

> <r_qp_dipole>
     0.985

> <r_qp_SASA>
   492.712

> <r_qp_FOSA>
   102.512

> <r_qp_FISA>
    77.308

> <r_qp_PISA>
   235.819

> <r_qp_WPSA>
    77.073

> <r_qp_volume>
   834.790

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0011610

> <r_qp_ACxDN^.5/SA>
   0.0064580

> <r_qp_glob>
   0.8702080

> <r_qp_QPpolrz>
    28.864

> <r_qp_QPlogPC16>
     9.178

> <r_qp_QPlogPoct>
    13.703

> <r_qp_QPlogPw>
     7.987

> <r_qp_QPlogPo/w>
     2.933

> <r_qp_QPlogS>
    -3.172

> <r_qp_CIQPlogS>
    -4.050

> <r_qp_QPlogHERG>
    -5.483

> <r_qp_QPPCaco>
   456.755

> <r_qp_QPlogBB>
     0.410

> <r_qp_QPPMDCK>
   620.285

> <r_qp_QPlogKp>
    -4.080

> <r_qp_IP(eV)>
     9.057

> <r_qp_EA(eV)>
     0.247

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.307

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.721

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    36.992

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.01702

$$$$
SE_UB_17_57R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    2.8350    1.3570   -1.3870 C   0  0  0  0  0  0
    1.5760    0.8980   -1.0200 C   0  0  0  0  0  0
    1.4120   -0.1300   -0.0860 C   0  0  0  0  0  0
    2.5580   -0.7260    0.4660 C   0  0  0  0  0  0
    3.8250   -0.2650    0.0970 C   0  0  0  0  0  0
    3.9690    0.7720   -0.8180 C   0  0  0  0  0  0
    0.0080   -0.6580    0.2430 C   0  0  2  0  0  0
    1.0710   -2.5580    1.3500 C   0  0  0  0  0  0
    2.4380   -1.8720    1.4510 C   0  0  0  0  0  0
   -1.0070    0.4440    0.5160 C   0  0  0  0  0  0
   -2.3090    0.4410    0.0020 C   0  0  0  0  0  0
   -0.6680    1.4970    1.3770 C   0  0  0  0  0  0
   -3.2290    1.4400    0.3190 C   0  0  0  0  0  0
   -1.5740    2.4960    1.7140 C   0  0  0  0  0  0
   -2.8600    2.4690    1.1800 C   0  0  0  0  0  0
   -0.0380   -1.6060    1.3680 N   0  0  0  0  0  0
    5.2420    1.1720   -1.1300 O   0  0  0  0  0  0
    2.9360    2.1620   -2.1090 H   0  0  0  0  0  0
    0.7010    1.3570   -1.4670 H   0  0  0  0  0  0
    4.7180   -0.7180    0.5140 H   0  0  0  0  0  0
   -0.3340   -1.2120   -0.6370 H   0  0  0  0  0  0
    0.9330   -3.2700    2.1690 H   0  0  0  0  0  0
    1.0060   -3.1290    0.4170 H   0  0  0  0  0  0
    2.5740   -1.4920    2.4730 H   0  0  0  0  0  0
    3.2450   -2.5920    1.2820 H   0  0  0  0  0  0
    0.3420    1.5330    1.7740 H   0  0  0  0  0  0
   -4.2240    1.4070   -0.1040 H   0  0  0  0  0  0
   -1.2750    3.2950    2.3830 H   0  0  0  0  0  0
   -0.0460   -1.0960    2.2470 H   0  0  0  0  0  0
    5.2090    1.8770   -1.7850 H   0  0  0  0  0  0
   -3.5770    3.2430    1.4260 H   0  0  0  0  0  0
   -2.9190   -0.9470   -1.1870 Br  0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 16  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 32  1  0  0  0
 12 14  2  0  0  0
 12 26  1  0  0  0
 13 15  2  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 31  1  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END
> <s_m_entry_id>
623

> <s_m_entry_name>
CamMedNP_druglike.625

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   304.186

> <r_qp_dipole>
     2.675

> <r_qp_SASA>
   492.638

> <r_qp_FOSA>
   103.012

> <r_qp_FISA>
    70.989

> <r_qp_PISA>
   253.145

> <r_qp_WPSA>
    65.493

> <r_qp_volume>
   834.355

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0085780

> <r_qp_ACxDN^.5/SA>
   0.0064590

> <r_qp_glob>
   0.8700360

> <r_qp_QPpolrz>
    29.012

> <r_qp_QPlogPC16>
     9.169

> <r_qp_QPlogPoct>
    13.795

> <r_qp_QPlogPw>
     8.057

> <r_qp_QPlogPo/w>
     2.857

> <r_qp_QPlogS>
    -3.120

> <r_qp_CIQPlogS>
    -4.050

> <r_qp_QPlogHERG>
    -5.568

> <r_qp_QPPCaco>
   524.340

> <r_qp_QPlogBB>
     0.437

> <r_qp_QPPMDCK>
   622.207

> <r_qp_QPlogKp>
    -3.903

> <r_qp_IP(eV)>
     9.123

> <r_qp_EA(eV)>
     0.239

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.306

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.352

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    36.505

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.028857

$$$$
SE_UB_19_65R
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    0.3910    1.7270   -0.7990 C   0  0  0  0  0  0
   -0.7170    2.4680   -1.2550 C   0  0  0  0  0  0
   -1.2520    3.1320   -0.5830 H   0  0  0  0  0  0
   -1.1250    2.3410   -2.5880 C   0  0  0  0  0  0
   -1.9790    2.9110   -2.9440 H   0  0  0  0  0  0
   -0.4490    1.4900   -3.4610 C   0  0  0  0  0  0
   -0.7830    1.4050   -4.4930 H   0  0  0  0  0  0
    0.6520    0.7430   -3.0320 C   0  0  0  0  0  0
    1.1760    0.0820   -3.7160 H   0  0  0  0  0  0
    1.0510    0.8810   -1.6970 C   0  0  0  0  0  0
    2.0840    0.2760   -1.0130 N   0  0  0  0  0  0
    2.1080    0.7220    0.2800 C   0  0  0  0  0  0
    1.0620    1.6080    0.4460 C   0  0  0  0  0  0
    3.0630    0.2810    1.3520 C   0  0  1  0  0  0
    2.7240   -0.7060    1.6940 H   0  0  0  0  0  0
    4.5030    0.1550    0.8720 C   0  0  0  0  0  0
    2.9870    1.2050    2.5120 N   0  0  0  0  0  0
    3.4410    2.0770    2.2450 H   0  0  0  0  0  0
    1.5850    1.5090    2.8760 C   0  0  0  0  0  0
    1.5830    2.1210    3.7850 H   0  0  0  0  0  0
    1.0700    0.5740    3.1310 H   0  0  0  0  0  0
    0.8120    2.2560    1.7630 C   0  0  0  0  0  0
    1.1510    3.2980    1.7170 H   0  0  0  0  0  0
   -0.2580    2.2600    1.9970 H   0  0  0  0  0  0
    2.7260   -0.3940   -1.4160 H   0  0  0  0  0  0
    5.2300   -1.0180    1.1420 C   0  0  0  0  0  0
    4.7700   -1.8370    1.6910 H   0  0  0  0  0  0
    6.5530   -1.1480    0.7180 C   0  0  0  0  0  0
    7.1140   -2.0530    0.9260 H   0  0  0  0  0  0
    7.1580   -0.1040    0.0290 C   0  0  0  0  0  0
    8.4290   -0.2290   -0.3750 F   0  0  0  0  0  0
    6.4670    1.0700   -0.2430 C   0  0  0  0  0  0
    6.9600    1.8750   -0.7780 H   0  0  0  0  0  0
    5.1430    1.2020    0.1790 C   0  0  0  0  0  0
    4.6100    2.1260   -0.0360 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 25  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 16 26  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 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 24  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
624

> <s_m_entry_name>
CamMedNP_druglike.626

> <i_qp_#stars>
2

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   266.317

> <r_qp_dipole>
     0.676

> <r_qp_SASA>
   511.767

> <r_qp_FOSA>
   108.017

> <r_qp_FISA>
    33.057

> <r_qp_PISA>
   324.348

> <r_qp_WPSA>
    46.344

> <r_qp_volume>
   874.425

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.500

> <r_qp_dip^2/V>
   0.0005230

> <r_qp_ACxDN^.5/SA>
   0.0041450

> <r_qp_glob>
   0.8641210

> <r_qp_QPpolrz>
    31.938

> <r_qp_QPlogPC16>
     9.009

> <r_qp_QPlogPoct>
    14.161

> <r_qp_QPlogPw>
     7.805

> <r_qp_QPlogPo/w>
     3.654

> <r_qp_QPlogS>
    -3.723

> <r_qp_CIQPlogS>
    -3.712

> <r_qp_QPlogHERG>
    -6.004

> <r_qp_QPPCaco>
  1200.376

> <r_qp_QPlogBB>
     0.781

> <r_qp_QPPMDCK>
  1196.283

> <r_qp_QPlogKp>
    -3.049

> <r_qp_IP(eV)>
     8.271

> <r_qp_EA(eV)>
     0.263

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.565

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    46.344

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    26.984

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.044999

$$$$
SE_UB_20_22S
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.1180    0.7350   -0.0080 C   0  0  0  0  0  0
   -0.1600    1.2970   -0.1430 C   0  0  0  0  0  0
   -0.3180    2.3580    0.0300 H   0  0  0  0  0  0
   -1.2400    0.4980   -0.5010 C   0  0  0  0  0  0
   -2.4600    1.0960   -0.6230 O   0  0  0  0  0  0
   -3.1140    0.4230   -0.8710 H   0  0  0  0  0  0
   -1.0740   -0.8630   -0.7230 C   0  0  0  0  0  0
   -1.9100   -1.4960   -1.0030 H   0  0  0  0  0  0
    0.1930   -1.4310   -0.5780 C   0  0  0  0  0  0
    0.3060   -2.5000   -0.7490 H   0  0  0  0  0  0
    1.3070   -0.6480   -0.2100 C   0  0  0  0  0  0
    2.7050   -1.2930   -0.0600 C   0  0  2  0  0  0
    3.1840   -1.6750   -1.4880 C   0  0  0  0  0  0
    3.1850   -0.8140   -2.1660 H   0  0  0  0  0  0
    2.5330   -2.4270   -1.9520 H   0  0  0  0  0  0
    4.2010   -2.0850   -1.4800 H   0  0  0  0  0  0
    2.6390   -2.5050    0.9030 C   0  0  0  0  0  0
    3.7150   -0.3660    0.5160 N   0  0  0  0  0  0
    4.6480   -0.7380    0.3500 H   0  0  0  0  0  0
    3.6140    1.0020    0.0250 C   0  0  0  0  0  0
    3.7680    1.0480   -1.0590 H   0  0  0  0  0  0
    4.4140    1.6010    0.4770 H   0  0  0  0  0  0
    2.2700    1.6100    0.4100 C   0  0  0  0  0  0
    2.1820    2.5970   -0.0610 H   0  0  0  0  0  0
    2.2190    1.7530    1.4960 H   0  0  0  0  0  0
    2.2290   -2.2970    2.2360 C   0  0  0  0  0  0
    1.9720   -1.2940    2.5730 H   0  0  0  0  0  0
    2.1520   -3.3520    3.1470 C   0  0  0  0  0  0
    1.8380   -3.1620    4.1700 H   0  0  0  0  0  0
    2.4830   -4.6430    2.7460 C   0  0  0  0  0  0
    2.4270   -5.4550    3.4660 H   0  0  0  0  0  0
    2.8860   -4.8890    1.4300 C   0  0  0  0  0  0
    3.2790   -6.2730    1.0050 C   0  0  0  0  0  0
    2.7450   -7.0300    1.5890 H   0  0  0  0  0  0
    4.3560   -6.4150    1.1430 H   0  0  0  0  0  0
    3.0310   -6.4430   -0.0480 H   0  0  0  0  0  0
    2.9740   -3.8180    0.5230 C   0  0  0  0  0  0
    3.3120   -4.0370   -0.4860 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
 11 12  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
 17 26  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 37  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
625

> <s_m_entry_name>
CamMedNP_druglike.627

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <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>
   253.343

> <r_qp_dipole>
     2.220

> <r_qp_SASA>
   513.392

> <r_qp_FOSA>
   231.975

> <r_qp_FISA>
    68.933

> <r_qp_PISA>
   212.483

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   885.417

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.750

> <r_qp_dip^2/V>
   0.0055680

> <r_qp_ACxDN^.5/SA>
   0.0048210

> <r_qp_glob>
   0.8685900

> <r_qp_QPpolrz>
    30.668

> <r_qp_QPlogPC16>
     8.904

> <r_qp_QPlogPoct>
    13.669

> <r_qp_QPlogPw>
     7.301

> <r_qp_QPlogPo/w>
     3.199

> <r_qp_QPlogS>
    -3.326

> <r_qp_CIQPlogS>
    -3.185

> <r_qp_QPlogHERG>
    -5.398

> <r_qp_QPPCaco>
   548.412

> <r_qp_QPlogBB>
     0.293

> <r_qp_QPPMDCK>
   285.914

> <r_qp_QPlogKp>
    -4.008

> <r_qp_IP(eV)>
     8.970

> <r_qp_EA(eV)>
    -0.262

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.517

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.699

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    34.496

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.01174

$$$$
SE_UB_19_70
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    0.3740    1.7820   -0.9090 C   0  0  0  0  0  0
   -0.6960    2.6230   -1.2730 C   0  0  0  0  0  0
   -1.1330    3.3050   -0.5480 H   0  0  0  0  0  0
   -1.1940    2.5740   -2.5800 C   0  0  0  0  0  0
   -2.0200    3.2210   -2.8640 H   0  0  0  0  0  0
   -0.6430    1.7030   -3.5180 C   0  0  0  0  0  0
   -1.0440    1.6790   -4.5280 H   0  0  0  0  0  0
    0.4200    0.8580   -3.1820 C   0  0  0  0  0  0
    0.8460    0.1810   -3.9150 H   0  0  0  0  0  0
    0.9080    0.9200   -1.8700 C   0  0  0  0  0  0
    1.9280    0.2130   -1.2700 N   0  0  0  0  0  0
    2.0700    0.6080    0.0340 C   0  0  0  0  0  0
    1.1100    1.5690    0.2870 C   0  0  0  0  0  0
    3.0630    0.0550    1.0280 C   0  0  0  0  0  0
    2.6750   -1.3900    1.4300 C   0  0  0  0  0  0
    2.5840   -2.0100    0.5260 H   0  0  0  0  0  0
    1.6860   -1.4220    1.9040 H   0  0  0  0  0  0
    4.4920    0.0380    0.4240 C   0  0  0  0  0  0
    4.8220    1.0560    0.1760 H   0  0  0  0  0  0
    4.4920   -0.5140   -0.5260 H   0  0  0  0  0  0
    3.0890    0.9440    2.2280 N   0  0  0  0  0  0
    3.6050    1.7880    1.9780 H   0  0  0  0  0  0
    1.7450    1.3630    2.6800 C   0  0  0  0  0  0
    1.8550    1.9590    3.5940 H   0  0  0  0  0  0
    1.1540    0.4850    2.9630 H   0  0  0  0  0  0
    0.9850    2.2000    1.6280 C   0  0  0  0  0  0
    1.4090    3.2110    1.5860 H   0  0  0  0  0  0
   -0.0670    2.2900    1.9200 H   0  0  0  0  0  0
    2.4840   -0.4910   -1.7350 H   0  0  0  0  0  0
    3.6990   -2.0460    2.3580 C   0  0  0  0  0  0
    3.4030   -3.0840    2.5520 H   0  0  0  0  0  0
    3.7060   -1.5360    3.3290 H   0  0  0  0  0  0
    5.1000   -2.0240    1.7550 C   0  0  0  0  0  0
    5.1260   -2.6780    0.8750 H   0  0  0  0  0  0
    5.8190   -2.4320    2.4750 H   0  0  0  0  0  0
    5.5240   -0.6160    1.3470 C   0  0  0  0  0  0
    6.4930   -0.6610    0.8360 H   0  0  0  0  0  0
    5.6720   -0.0020    2.2430 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 29  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 30  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 36  1  0  0  0
 21 22  1  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 28  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
M  END
> <s_m_entry_id>
626

> <s_m_entry_name>
CamMedNP_druglike.628

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   240.347

> <r_qp_dipole>
     2.272

> <r_qp_SASA>
   491.521

> <r_qp_FOSA>
   291.016

> <r_qp_FISA>
    20.455

> <r_qp_PISA>
   180.051

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   842.933

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.000

> <r_qp_dip^2/V>
   0.0061250

> <r_qp_ACxDN^.5/SA>
   0.0028770

> <r_qp_glob>
   0.8779800

> <r_qp_QPpolrz>
    29.300

> <r_qp_QPlogPC16>
     7.967

> <r_qp_QPlogPoct>
    12.550

> <r_qp_QPlogPw>
     6.180

> <r_qp_QPlogPo/w>
     3.378

> <r_qp_QPlogS>
    -3.273

> <r_qp_CIQPlogS>
    -2.958

> <r_qp_QPlogHERG>
    -5.091

> <r_qp_QPPCaco>
  1580.617

> <r_qp_QPlogBB>
     0.785

> <r_qp_QPPMDCK>
   897.713

> <r_qp_QPlogKp>
    -3.325

> <r_qp_IP(eV)>
     8.179

> <r_qp_EA(eV)>
     0.005

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.553

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    23.601

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.0607

$$$$
SE_UB_17_35R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
   -2.9370   -1.8990   -0.6180 C   0  0  0  0  0  0
   -1.6920   -1.2880   -0.7850 C   0  0  0  0  0  0
   -1.4850    0.0440   -0.3830 C   0  0  0  0  0  0
   -2.5530    0.7620    0.1910 C   0  0  0  0  0  0
   -3.7960    0.1380    0.3650 C   0  0  0  0  0  0
   -3.9780   -1.1790   -0.0440 C   0  0  0  0  0  0
   -0.1240    0.7000   -0.5960 C   0  0  2  0  0  0
    0.6050   -0.0260   -0.2060 H   0  0  0  0  0  0
   -1.0840    2.8180    0.1100 C   0  0  0  0  0  0
   -2.3520    2.1750    0.6760 C   0  0  0  0  0  0
    0.0700    1.9200    0.2160 N   0  0  0  0  0  0
   -5.2100   -1.7370    0.1410 O   0  0  0  0  0  0
   -3.0700   -2.9270   -0.9400 H   0  0  0  0  0  0
   -0.8810   -1.8560   -1.2380 H   0  0  0  0  0  0
   -4.6250    0.6740    0.8210 H   0  0  0  0  0  0
    0.2570    0.9420   -2.0560 C   0  0  0  0  0  0
   -0.8690    3.7380    0.6660 H   0  0  0  0  0  0
   -1.2390    3.1250   -0.9310 H   0  0  0  0  0  0
   -2.2910    2.1520    1.7720 H   0  0  0  0  0  0
   -3.2160    2.7920    0.4010 H   0  0  0  0  0  0
    0.1650    1.6330    1.1900 H   0  0  0  0  0  0
   -5.1950   -2.6440   -0.2040 H   0  0  0  0  0  0
    1.6160    0.9280   -2.4190 C   0  0  0  0  0  0
    2.3800    0.7460   -1.6650 H   0  0  0  0  0  0
    2.0120    1.1540   -3.7400 C   0  0  0  0  0  0
    3.0680    1.1380   -4.0000 H   0  0  0  0  0  0
    1.0560    1.4080   -4.7200 C   0  0  0  0  0  0
    1.3680    1.5850   -5.7460 H   0  0  0  0  0  0
   -1.4760    1.7640   -5.5810 Cl  0  0  0  0  0  0
   -0.2930    1.4400   -4.3730 C   0  0  0  0  0  0
   -0.6950    1.2140   -3.0550 C   0  0  0  0  0  0
   -1.7530    1.2540   -2.8100 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 31  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
 27 30  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
627

> <s_m_entry_name>
CamMedNP_druglike.629

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   259.735

> <r_qp_dipole>
     3.386

> <r_qp_SASA>
   488.824

> <r_qp_FOSA>
   100.662

> <r_qp_FISA>
    77.033

> <r_qp_PISA>
   239.845

> <r_qp_WPSA>
    71.283

> <r_qp_volume>
   835.571

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0137200

> <r_qp_ACxDN^.5/SA>
   0.0065090

> <r_qp_glob>
   0.8776780

> <r_qp_QPpolrz>
    28.934

> <r_qp_QPlogPC16>
     9.215

> <r_qp_QPlogPoct>
    13.897

> <r_qp_QPlogPw>
     8.001

> <r_qp_QPlogPo/w>
     2.889

> <r_qp_QPlogS>
    -3.078

> <r_qp_CIQPlogS>
    -3.150

> <r_qp_QPlogHERG>
    -5.381

> <r_qp_QPPCaco>
   459.506

> <r_qp_QPlogBB>
     0.410

> <r_qp_QPPMDCK>
   580.356

> <r_qp_QPlogKp>
    -4.061

> <r_qp_IP(eV)>
     9.192

> <r_qp_EA(eV)>
    -0.043

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.312

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.512

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.035

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.018854

$$$$
SE_UB_19_19R
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    1.2300    0.7500   -0.1500 C   0  0  0  0  0  0
    0.0000    1.4200    0.0000 C   0  0  0  0  0  0
    0.0000    2.5000    0.0000 H   0  0  0  0  0  0
   -1.2300    0.7100    0.0000 C   0  0  0  0  0  0
   -2.1650    1.2500    0.0000 H   0  0  0  0  0  0
   -1.2300   -0.7100    0.0000 C   0  0  0  0  0  0
   -2.1650   -1.2500    0.0000 H   0  0  0  0  0  0
    0.0000   -1.4200    0.0000 C   0  0  0  0  0  0
    0.0000   -2.5000    0.0000 H   0  0  0  0  0  0
    1.2300   -0.7500    0.1500 C   0  0  0  0  0  0
    2.6560   -1.2140   -0.1500 N   0  0  0  0  0  0
    2.9690   -2.1700   -0.2380 H   0  0  0  0  0  0
    3.5250    0.0440   -0.2930 C   0  0  0  0  0  0
    2.6700    1.1690    0.2930 C   0  0  0  0  0  0
    5.0270    0.1220   -0.0170 C   0  0  1  0  0  0
    5.7040   -0.6710   -1.0250 C   0  0  0  0  0  0
    5.2070   -0.3100    0.9670 H   0  0  0  0  0  0
    5.6460    1.5210   -0.0320 N   0  0  0  0  0  0
    5.8490    1.7580   -0.9930 H   0  0  0  0  0  0
    4.7910    2.6460    0.5550 C   0  0  0  0  0  0
    5.1560    3.5880    0.1460 H   0  0  0  0  0  0
    4.9310    2.6400    1.6360 H   0  0  0  0  0  0
    3.2890    2.5680    0.2780 C   0  0  0  0  0  0
    3.1090    3.0000   -0.7060 H   0  0  0  0  0  0
    2.7800    3.1640    1.0360 H   0  0  0  0  0  0
    5.1990   -1.9500   -1.3780 C   0  0  0  0  0  0
    4.3110   -2.3320   -0.8960 H   0  0  0  0  0  0
    5.8610   -2.7280   -2.3650 C   0  0  0  0  0  0
    5.4770   -3.7010   -2.6330 H   0  0  0  0  0  0
    7.0290   -2.2250   -2.9980 C   0  0  0  0  0  0
    7.5320   -2.8160   -3.7490 H   0  0  0  0  0  0
    7.5330   -0.9460   -2.6450 C   0  0  0  0  0  0
    8.4210   -0.5640   -3.1270 H   0  0  0  0  0  0
    6.8710   -0.1690   -1.6580 C   0  0  0  0  0  0
    7.2550    0.8040   -1.3900 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  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 16 26  2  0  0  0
 16 34  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
628

> <s_m_entry_name>
CamMedNP_druglike.630

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   248.327

> <r_qp_dipole>
     1.480

> <r_qp_SASA>
   503.662

> <r_qp_FOSA>
   114.956

> <r_qp_FISA>
    24.075

> <r_qp_PISA>
   364.631

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   859.777

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.500

> <r_qp_dip^2/V>
   0.0025480

> <r_qp_ACxDN^.5/SA>
   0.0042120

> <r_qp_glob>
   0.8681940

> <r_qp_QPpolrz>
    31.737

> <r_qp_QPlogPC16>
     9.406

> <r_qp_QPlogPoct>
    13.917

> <r_qp_QPlogPw>
     7.982

> <r_qp_QPlogPo/w>
     3.496

> <r_qp_QPlogS>
    -3.374

> <r_qp_CIQPlogS>
    -3.345

> <r_qp_QPlogHERG>
    -6.130

> <r_qp_QPPCaco>
  1460.492

> <r_qp_QPlogBB>
     0.749

> <r_qp_QPPMDCK>
   824.202

> <r_qp_QPlogKp>
    -2.741

> <r_qp_IP(eV)>
     8.166

> <r_qp_EA(eV)>
     0.641

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.526

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    23.717

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.190201

$$$$
SE_UB_17_28R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    2.2740   -2.1680    0.3300 C   0  0  0  0  0  0
    1.3440   -1.1770    0.6490 C   0  0  0  0  0  0
    1.5560    0.1600    0.2650 C   0  0  0  0  0  0
    2.7250    0.4920   -0.4470 C   0  0  0  0  0  0
    3.6490   -0.5100   -0.7720 C   0  0  0  0  0  0
    3.4200   -1.8240   -0.3800 C   0  0  0  0  0  0
    0.5390    1.2310    0.6460 C   0  0  2  0  0  0
   -0.4380    0.8080    0.3700 H   0  0  0  0  0  0
    2.0600    2.9210   -0.2080 C   0  0  0  0  0  0
    2.9590    1.9050   -0.9180 C   0  0  0  0  0  0
    0.6680    2.4670   -0.1550 N   0  0  0  0  0  0
    4.3540   -2.7600   -0.7180 O   0  0  0  0  0  0
    2.0870   -3.1910    0.6400 H   0  0  0  0  0  0
    0.4500   -1.4510    1.2070 H   0  0  0  0  0  0
    4.5480   -0.2710   -1.3350 H   0  0  0  0  0  0
    0.4570    1.5470    2.1400 C   0  0  0  0  0  0
    2.1020    3.8750   -0.7470 H   0  0  0  0  0  0
    2.4360    3.1290    0.8010 H   0  0  0  0  0  0
    2.7640    1.9390   -1.9980 H   0  0  0  0  0  0
    4.0060    2.1850   -0.7570 H   0  0  0  0  0  0
    0.3630    2.2540   -1.1050 H   0  0  0  0  0  0
    4.0620   -3.6270   -0.3920 H   0  0  0  0  0  0
   -0.7610    2.0090    2.6730 C   0  0  0  0  0  0
   -1.6270    2.1340    2.0260 H   0  0  0  0  0  0
   -0.8790    2.3220    4.0300 C   0  0  0  0  0  0
   -1.8300    2.6740    4.4190 H   0  0  0  0  0  0
    0.2240    2.1850    4.8680 C   0  0  0  0  0  0
    0.0820    2.5690    6.5390 Cl  0  0  0  0  0  0
    1.4440    1.7430    4.3610 C   0  0  0  0  0  0
    2.3090    1.6420    5.0100 H   0  0  0  0  0  0
    1.5600    1.4310    3.0030 C   0  0  0  0  0  0
    2.5260    1.0980    2.6290 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 31  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
629

> <s_m_entry_name>
CamMedNP_druglike.631

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   259.735

> <r_qp_dipole>
     3.335

> <r_qp_SASA>
   485.168

> <r_qp_FOSA>
    99.069

> <r_qp_FISA>
    76.957

> <r_qp_PISA>
   237.718

> <r_qp_WPSA>
    71.424

> <r_qp_volume>
   833.181

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0133480

> <r_qp_ACxDN^.5/SA>
   0.0065590

> <r_qp_glob>
   0.8826030

> <r_qp_QPpolrz>
    28.818

> <r_qp_QPlogPC16>
     9.207

> <r_qp_QPlogPoct>
    13.861

> <r_qp_QPlogPw>
     7.977

> <r_qp_QPlogPo/w>
     3.011

> <r_qp_QPlogS>
    -3.014

> <r_qp_CIQPlogS>
    -3.150

> <r_qp_QPlogHERG>
    -5.291

> <r_qp_QPPCaco>
   460.278

> <r_qp_QPlogBB>
     0.418

> <r_qp_QPPMDCK>
   582.448

> <r_qp_QPlogKp>
    -4.067

> <r_qp_IP(eV)>
     9.178

> <r_qp_EA(eV)>
    -0.019

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.307

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.238

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.016

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.021531

$$$$
SE_UB_20_39S
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.1360    0.6880    0.0000 C   0  0  0  0  0  0
   -0.1400    1.2530   -0.1430 C   0  0  0  0  0  0
   -0.2950    2.3150    0.0280 H   0  0  0  0  0  0
   -1.2200    0.4580   -0.5070 C   0  0  0  0  0  0
   -2.4370    1.0600   -0.6380 O   0  0  0  0  0  0
   -3.0930    0.3880   -0.8840 H   0  0  0  0  0  0
   -1.0570   -0.9040   -0.7260 C   0  0  0  0  0  0
   -1.8940   -1.5340   -1.0110 H   0  0  0  0  0  0
    0.2080   -1.4760   -0.5730 C   0  0  0  0  0  0
    0.3170   -2.5450   -0.7430 H   0  0  0  0  0  0
    1.3220   -0.6960   -0.1980 C   0  0  0  0  0  0
    2.7160   -1.3450   -0.0390 C   0  0  2  0  0  0
    3.2000   -1.7430   -1.4600 C   0  0  0  0  0  0
    3.2120   -0.8870   -2.1450 H   0  0  0  0  0  0
    2.5480   -2.4950   -1.9210 H   0  0  0  0  0  0
    4.2150   -2.1600   -1.4420 H   0  0  0  0  0  0
    2.6410   -2.5490    0.9360 C   0  0  0  0  0  0
    3.7290   -0.4200    0.5350 N   0  0  0  0  0  0
    4.6620   -0.7930    0.3690 H   0  0  0  0  0  0
    3.6320    0.9480    0.0400 C   0  0  0  0  0  0
    3.7860    0.9880   -1.0450 H   0  0  0  0  0  0
    4.4320    1.5460    0.4890 H   0  0  0  0  0  0
    2.2880    1.5600    0.4210 C   0  0  0  0  0  0
    2.2050    2.5470   -0.0500 H   0  0  0  0  0  0
    2.2360    1.7030    1.5080 H   0  0  0  0  0  0
    2.2250   -2.3230    2.2690 C   0  0  0  0  0  0
    1.9710   -1.3140    2.5930 H   0  0  0  0  0  0
    2.1350   -3.3680    3.1900 C   0  0  0  0  0  0
    1.8140   -3.1810    4.2090 H   0  0  0  0  0  0
    2.4640   -4.6550    2.7900 C   0  0  0  0  0  0
    2.3800   -5.6620    3.6700 F   0  0  0  0  0  0
    2.8820   -4.9130    1.4920 C   0  0  0  0  0  0
    3.1380   -5.9280    1.2010 H   0  0  0  0  0  0
    2.9720   -3.8660    0.5690 C   0  0  0  0  0  0
    3.3060   -4.1110   -0.4360 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
 11 12  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
 17 26  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
630

> <s_m_entry_name>
CamMedNP_druglike.632

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <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>
   257.307

> <r_qp_dipole>
     2.633

> <r_qp_SASA>
   489.880

> <r_qp_FOSA>
   143.798

> <r_qp_FISA>
    68.929

> <r_qp_PISA>
   230.771

> <r_qp_WPSA>
    46.381

> <r_qp_volume>
   841.048

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     1.750

> <r_qp_dip^2/V>
   0.0082400

> <r_qp_ACxDN^.5/SA>
   0.0050520

> <r_qp_glob>
   0.8796090

> <r_qp_QPpolrz>
    29.067

> <r_qp_QPlogPC16>
     8.356

> <r_qp_QPlogPoct>
    13.426

> <r_qp_QPlogPw>
     7.385

> <r_qp_QPlogPo/w>
     3.121

> <r_qp_QPlogS>
    -3.106

> <r_qp_CIQPlogS>
    -3.266

> <r_qp_QPlogHERG>
    -5.307

> <r_qp_QPPCaco>
   548.463

> <r_qp_QPlogBB>
     0.422

> <r_qp_QPPMDCK>
   513.282

> <r_qp_QPlogKp>
    -3.944

> <r_qp_IP(eV)>
     9.091

> <r_qp_EA(eV)>
    -0.060

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.398

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.246

> <r_qp_SAfluorine>
    46.381

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    34.476

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.022969

$$$$
SE_UB_20_22R
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.0690    0.7220    0.2060 C   0  0  0  0  0  0
   -0.2000    1.3160    0.2200 C   0  0  0  0  0  0
   -0.3230    2.3500    0.5330 H   0  0  0  0  0  0
   -1.3180    0.5830   -0.1660 C   0  0  0  0  0  0
   -2.5300    1.2110   -0.1430 O   0  0  0  0  0  0
   -3.2080    0.5840   -0.4420 H   0  0  0  0  0  0
   -1.1990   -0.7460   -0.5570 C   0  0  0  0  0  0
   -2.0650   -1.3270   -0.8570 H   0  0  0  0  0  0
    0.0610   -1.3490   -0.5610 C   0  0  0  0  0  0
    0.1480   -2.3890   -0.8680 H   0  0  0  0  0  0
    1.2060   -0.6260   -0.1810 C   0  0  0  0  0  0
    2.5760   -1.2980   -0.2110 C   0  0  1  0  0  0
    2.4440   -2.2230    0.3700 H   0  0  0  0  0  0
    3.0470   -1.7140   -1.6050 C   0  0  0  0  0  0
    3.6240   -0.5470    0.5110 N   0  0  0  0  0  0
    4.5350   -0.9300    0.2630 H   0  0  0  0  0  0
    3.5880    0.8820    0.2120 C   0  0  0  0  0  0
    3.7500    1.0630   -0.8570 H   0  0  0  0  0  0
    4.4130    1.3770    0.7370 H   0  0  0  0  0  0
    2.2690    1.5050    0.6710 C   0  0  0  0  0  0
    2.2140    2.5330    0.2940 H   0  0  0  0  0  0
    2.2440    1.5490    1.7680 H   0  0  0  0  0  0
    3.7630   -2.9160   -1.7590 C   0  0  0  0  0  0
    3.9550   -3.5430   -0.8900 H   0  0  0  0  0  0
    4.2380   -3.3240   -3.0140 C   0  0  0  0  0  0
    4.9660   -4.6280   -3.1620 C   0  0  0  0  0  0
    5.6730   -4.5880   -3.9980 H   0  0  0  0  0  0
    4.2510   -5.4370   -3.3420 H   0  0  0  0  0  0
    5.5420   -4.8580   -2.2600 H   0  0  0  0  0  0
    3.9760   -2.5280   -4.1330 C   0  0  0  0  0  0
    4.3180   -2.8350   -5.1190 H   0  0  0  0  0  0
    3.2760   -1.3300   -3.9960 C   0  0  0  0  0  0
    3.0840   -0.7120   -4.8690 H   0  0  0  0  0  0
    2.8210   -0.9220   -2.7420 C   0  0  0  0  0  0
    2.2820    0.0190   -2.6640 H   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  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
 12 14  1  0  0  0
 12 15  1  0  0  0
 14 23  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 30  2  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
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
631

> <s_m_entry_name>
CamMedNP_druglike.633

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   239.316

> <r_qp_dipole>
     2.596

> <r_qp_SASA>
   496.044

> <r_qp_FOSA>
   190.448

> <r_qp_FISA>
    77.318

> <r_qp_PISA>
   228.278

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   842.008

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0080050

> <r_qp_ACxDN^.5/SA>
   0.0064150

> <r_qp_glob>
   0.8693390

> <r_qp_QPpolrz>
    29.081

> <r_qp_QPlogPC16>
     8.649

> <r_qp_QPlogPoct>
    13.477

> <r_qp_QPlogPw>
     7.917

> <r_qp_QPlogPo/w>
     2.583

> <r_qp_QPlogS>
    -2.895

> <r_qp_CIQPlogS>
    -2.742

> <r_qp_QPlogHERG>
    -5.461

> <r_qp_QPPCaco>
   456.661

> <r_qp_QPlogBB>
     0.220

> <r_qp_QPPMDCK>
   234.580

> <r_qp_QPlogKp>
    -4.107

> <r_qp_IP(eV)>
     8.949

> <r_qp_EA(eV)>
    -0.158

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.327

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.669

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.008

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.023836

$$$$
SE_UB_17_71R
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    2.0100   -2.1270    0.2160 C   0  0  0  0  0  0
    1.0520   -1.1820    0.5850 C   0  0  0  0  0  0
    1.1890    0.1670    0.2080 C   0  0  0  0  0  0
    2.3120    0.5580   -0.5470 C   0  0  0  0  0  0
    3.2640   -0.3990   -0.9230 C   0  0  0  0  0  0
    3.1090   -1.7260   -0.5360 C   0  0  0  0  0  0
    0.1410    1.1880    0.6420 C   0  0  2  0  0  0
   -0.8260    0.7250    0.3950 H   0  0  0  0  0  0
    1.5530    2.9520   -0.2480 C   0  0  0  0  0  0
    2.4650    1.9860   -1.0090 C   0  0  0  0  0  0
    0.1840    2.4380   -0.1490 N   0  0  0  0  0  0
    4.0690   -2.6170   -0.9230 O   0  0  0  0  0  0
    1.8810   -3.1600    0.5210 H   0  0  0  0  0  0
    0.1950   -1.5000    1.1760 H   0  0  0  0  0  0
    4.1280   -0.1150   -1.5200 H   0  0  0  0  0  0
    0.1000    1.4810    2.1410 C   0  0  0  0  0  0
    1.5330    3.9140   -0.7740 H   0  0  0  0  0  0
    1.9600    3.1630    0.7480 H   0  0  0  0  0  0
    2.2250    2.0240   -2.0790 H   0  0  0  0  0  0
    3.5050    2.3090   -0.8860 H   0  0  0  0  0  0
   -0.1470    2.2220   -1.0890 H   0  0  0  0  0  0
    3.8410   -3.4910   -0.5650 H   0  0  0  0  0  0
   -1.1150    1.8780    2.7260 C   0  0  0  0  0  0
   -2.0080    1.9780    2.1130 H   0  0  0  0  0  0
   -1.1970    2.1630    4.0920 C   0  0  0  0  0  0
   -2.1510    2.4730    4.5130 H   0  0  0  0  0  0
   -0.0670    2.0560    4.9080 C   0  0  0  0  0  0
   -0.1460    2.3940    6.3670 C   0  0  0  0  0  0
    0.0550    3.4590    6.5150 H   0  0  0  0  0  0
    0.5800    1.8120    6.9430 H   0  0  0  0  0  0
   -1.1380    2.1620    6.7680 H   0  0  0  0  0  0
    1.1520    1.6900    4.3300 C   0  0  0  0  0  0
    2.0510    1.6250    4.9390 H   0  0  0  0  0  0
    1.2360    1.4050    2.9630 C   0  0  0  0  0  0
    2.2030    1.1280    2.5500 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 34  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
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
632

> <s_m_entry_name>
CamMedNP_druglike.634

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   239.316

> <r_qp_dipole>
     1.461

> <r_qp_SASA>
   493.518

> <r_qp_FOSA>
   187.365

> <r_qp_FISA>
    77.008

> <r_qp_PISA>
   229.145

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   849.381

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0025130

> <r_qp_ACxDN^.5/SA>
   0.0064480

> <r_qp_glob>
   0.8788810

> <r_qp_QPpolrz>
    29.384

> <r_qp_QPlogPC16>
     8.780

> <r_qp_QPlogPoct>
    13.536

> <r_qp_QPlogPw>
     7.914

> <r_qp_QPlogPo/w>
     2.658

> <r_qp_QPlogS>
    -2.850

> <r_qp_CIQPlogS>
    -2.742

> <r_qp_QPlogHERG>
    -5.311

> <r_qp_QPPCaco>
   459.761

> <r_qp_QPlogBB>
     0.237

> <r_qp_QPPMDCK>
   236.302

> <r_qp_QPlogKp>
    -4.098

> <r_qp_IP(eV)>
     9.095

> <r_qp_EA(eV)>
    -0.117

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.349

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.164

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.050

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.02695

$$$$
SE_UB_17_62R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
   -2.1590   -1.9900   -0.1900 C   0  0  0  0  0  0
   -1.0740   -1.1570   -0.4690 C   0  0  0  0  0  0
   -1.1430    0.2240   -0.2110 C   0  0  0  0  0  0
   -2.3260    0.7630    0.3330 C   0  0  0  0  0  0
   -3.4070   -0.0820    0.6190 C   0  0  0  0  0  0
   -3.3170   -1.4440    0.3520 C   0  0  0  0  0  0
    0.0440    1.1210   -0.5470 C   0  0  2  0  0  0
    0.9200    0.6040   -0.1300 H   0  0  0  0  0  0
   -1.3170    3.0580   -0.0010 C   0  0  0  0  0  0
   -2.4150    2.2300    0.6710 C   0  0  0  0  0  0
   -0.0010    2.4290    0.1420 N   0  0  0  0  0  0
   -4.4010   -2.2200    0.6440 O   0  0  0  0  0  0
   -2.0810   -3.0520   -0.4010 H   0  0  0  0  0  0
   -0.1720   -1.5900   -0.8970 H   0  0  0  0  0  0
   -4.3200    0.3170    1.0530 H   0  0  0  0  0  0
    0.3240    1.2950   -2.0390 C   0  0  0  0  0  0
   -1.2860    4.0530    0.4580 H   0  0  0  0  0  0
   -1.5520    3.2230   -1.0590 H   0  0  0  0  0  0
   -2.3330    2.3330    1.7600 H   0  0  0  0  0  0
   -3.3920    2.6240    0.3680 H   0  0  0  0  0  0
    0.1700    2.2630    1.1340 H   0  0  0  0  0  0
   -4.1990   -3.1420    0.4140 H   0  0  0  0  0  0
   -0.6860    1.2360   -3.0180 C   0  0  0  0  0  0
   -1.7210    1.0550   -2.7370 H   0  0  0  0  0  0
   -0.3860    1.4140   -4.3730 C   0  0  0  0  0  0
   -1.1800    1.3610   -5.1140 H   0  0  0  0  0  0
    0.9240    1.6620   -4.7710 C   0  0  0  0  0  0
    1.1690    1.8030   -5.8190 H   0  0  0  0  0  0
    3.1850    1.9840   -4.1900 F   0  0  0  0  0  0
    1.9240    1.7360   -3.8100 C   0  0  0  0  0  0
    1.6390    1.5600   -2.4590 C   0  0  0  0  0  0
    2.4470    1.6400   -1.7370 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 31  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
 27 30  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
633

> <s_m_entry_name>
CamMedNP_druglike.635

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   243.280

> <r_qp_dipole>
     2.648

> <r_qp_SASA>
   470.359

> <r_qp_FOSA>
    99.165

> <r_qp_FISA>
    76.927

> <r_qp_PISA>
   247.993

> <r_qp_WPSA>
    46.275

> <r_qp_volume>
   805.096

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0087100

> <r_qp_ACxDN^.5/SA>
   0.0067650

> <r_qp_glob>
   0.8898170

> <r_qp_QPpolrz>
    27.792

> <r_qp_QPlogPC16>
     8.244

> <r_qp_QPlogPoct>
    13.343

> <r_qp_QPlogPw>
     8.002

> <r_qp_QPlogPo/w>
     2.576

> <r_qp_QPlogS>
    -2.645

> <r_qp_CIQPlogS>
    -2.821

> <r_qp_QPlogHERG>
    -5.224

> <r_qp_QPPCaco>
   460.577

> <r_qp_QPlogBB>
     0.368

> <r_qp_QPPMDCK>
   424.417

> <r_qp_QPlogKp>
    -4.030

> <r_qp_IP(eV)>
     9.242

> <r_qp_EA(eV)>
     0.006

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.235

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.694

> <r_qp_SAfluorine>
    46.275

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.006

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.051406

$$$$
SE_UB_17_63R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    2.2400   -1.9760    0.6740 C   0  0  0  0  0  0
    1.1280   -1.1610    0.8540 C   0  0  0  0  0  0
    1.0960    0.1560    0.3830 C   0  0  0  0  0  0
    2.2360    0.6640   -0.2620 C   0  0  0  0  0  0
    3.3540   -0.1540   -0.4430 C   0  0  0  0  0  0
    3.3610   -1.4660    0.0150 C   0  0  0  0  0  0
   -0.1310    1.0380    0.6510 C   0  0  2  0  0  0
   -1.0010    0.4950    0.2820 H   0  0  0  0  0  0
    1.2270    2.9580   -0.0350 C   0  0  0  0  0  0
    2.2700    2.0970   -0.7550 C   0  0  0  0  0  0
   -0.1000    2.3460   -0.0260 N   0  0  0  0  0  0
    4.4930   -2.2080   -0.2000 O   0  0  0  0  0  0
    2.2370   -2.9970    1.0430 H   0  0  0  0  0  0
    0.2610   -1.5650    1.3660 H   0  0  0  0  0  0
    4.2400    0.2290   -0.9380 H   0  0  0  0  0  0
   -0.1380    1.3220    2.0730 C   0  0  0  0  0  0
    1.1510    3.9460   -0.4980 H   0  0  0  0  0  0
    1.5290    3.1180    1.0060 H   0  0  0  0  0  0
    2.0700    2.1200   -1.8350 H   0  0  0  0  0  0
    3.2740    2.5120   -0.6200 H   0  0  0  0  0  0
   -0.4490    2.2470   -0.9760 H   0  0  0  0  0  0
    4.3810   -3.0880    0.1730 H   0  0  0  0  0  0
   -0.9430    2.3740    2.5830 C   0  0  0  0  0  0
   -1.5510    2.9630    1.9120 H   0  0  0  0  0  0
   -0.9500    2.6520    3.9760 C   0  0  0  0  0  0
   -1.5620    3.4520    4.3640 H   0  0  0  0  0  0
   -0.1570    2.1400    6.1740 F   0  0  0  0  0  0
   -0.1500    1.8780    4.8580 C   0  0  0  0  0  0
    0.6550    0.8260    4.3480 C   0  0  0  0  0  0
    1.2630    0.2370    5.0190 H   0  0  0  0  0  0
    0.6620    0.5480    2.9550 C   0  0  0  0  0  0
    1.2740   -0.2530    2.5670 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 31  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 28  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
634

> <s_m_entry_name>
CamMedNP_druglike.636

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   243.280

> <r_qp_dipole>
     3.441

> <r_qp_SASA>
   462.099

> <r_qp_FOSA>
   109.606

> <r_qp_FISA>
    73.366

> <r_qp_PISA>
   232.333

> <r_qp_WPSA>
    46.794

> <r_qp_volume>
   781.152

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0151570

> <r_qp_ACxDN^.5/SA>
   0.0068860

> <r_qp_glob>
   0.8876740

> <r_qp_QPpolrz>
    26.684

> <r_qp_QPlogPC16>
     7.852

> <r_qp_QPlogPoct>
    12.992

> <r_qp_QPlogPw>
     7.852

> <r_qp_QPlogPo/w>
     2.607

> <r_qp_QPlogS>
    -2.503

> <r_qp_CIQPlogS>
    -2.821

> <r_qp_QPlogHERG>
    -5.184

> <r_qp_QPPCaco>
   497.819

> <r_qp_QPlogBB>
     0.396

> <r_qp_QPPMDCK>
   464.664

> <r_qp_QPlogKp>
    -4.020

> <r_qp_IP(eV)>
     9.265

> <r_qp_EA(eV)>
     0.009

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.170

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.484

> <r_qp_SAfluorine>
    46.794

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    35.131

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.073056

$$$$
SE_UB_20_39R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.0980    0.7210    0.1630 C   0  0  0  0  0  0
   -0.1860    1.2830    0.1360 C   0  0  0  0  0  0
   -0.3370    2.3260    0.4000 H   0  0  0  0  0  0
   -1.2810    0.5040   -0.2260 C   0  0  0  0  0  0
   -2.5080    1.1030   -0.2400 O   0  0  0  0  0  0
   -3.1730    0.4430   -0.4950 H   0  0  0  0  0  0
   -1.1250   -0.8370   -0.5540 C   0  0  0  0  0  0
   -1.9730   -1.4530   -0.8360 H   0  0  0  0  0  0
    0.1500   -1.4070   -0.5190 C   0  0  0  0  0  0
    0.2660   -2.4580   -0.7770 H   0  0  0  0  0  0
    1.2730   -0.6390   -0.1610 C   0  0  0  0  0  0
    2.6590   -1.2770   -0.1460 C   0  0  1  0  0  0
    2.5440   -2.1820    0.4670 H   0  0  0  0  0  0
    3.1600   -1.7330   -1.5180 C   0  0  0  0  0  0
    3.6770   -0.4700    0.5570 N   0  0  0  0  0  0
    4.6020   -0.8410    0.3460 H   0  0  0  0  0  0
    3.6130    0.9440    0.1970 C   0  0  0  0  0  0
    3.7890    1.0830   -0.8750 H   0  0  0  0  0  0
    4.4170    1.4800    0.7140 H   0  0  0  0  0  0
    2.2720    1.5540    0.6070 C   0  0  0  0  0  0
    2.1970    2.5620    0.1820 H   0  0  0  0  0  0
    2.2290    1.6480    1.7000 H   0  0  0  0  0  0
    3.9120   -2.9200   -1.6150 C   0  0  0  0  0  0
    4.1200   -3.5140   -0.7260 H   0  0  0  0  0  0
    4.4030   -3.3560   -2.8470 C   0  0  0  0  0  0
    4.9790   -4.2730   -2.9200 H   0  0  0  0  0  0
    4.1510   -2.6050   -3.9880 C   0  0  0  0  0  0
    4.6230   -3.0230   -5.1700 F   0  0  0  0  0  0
    3.4200   -1.4260   -3.9210 C   0  0  0  0  0  0
    3.2370   -0.8520   -4.8240 H   0  0  0  0  0  0
    2.9280   -0.9890   -2.6900 C   0  0  0  0  0  0
    2.3620   -0.0600   -2.6540 H   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  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
 12 14  1  0  0  0
 12 15  1  0  0  0
 14 23  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
635

> <s_m_entry_name>
CamMedNP_druglike.637

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   243.280

> <r_qp_dipole>
     1.064

> <r_qp_SASA>
   472.663

> <r_qp_FOSA>
   102.526

> <r_qp_FISA>
    77.318

> <r_qp_PISA>
   246.463

> <r_qp_WPSA>
    46.357

> <r_qp_volume>
   797.751

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0014190

> <r_qp_ACxDN^.5/SA>
   0.0067320

> <r_qp_glob>
   0.8800850

> <r_qp_QPpolrz>
    27.484

> <r_qp_QPlogPC16>
     8.098

> <r_qp_QPlogPoct>
    13.107

> <r_qp_QPlogPw>
     8.000

> <r_qp_QPlogPo/w>
     2.708

> <r_qp_QPlogS>
    -2.686

> <r_qp_CIQPlogS>
    -2.821

> <r_qp_QPlogHERG>
    -5.374

> <r_qp_QPPCaco>
   456.665

> <r_qp_QPlogBB>
     0.350

> <r_qp_QPPMDCK>
   420.958

> <r_qp_QPlogKp>
    -4.043

> <r_qp_IP(eV)>
     9.070

> <r_qp_EA(eV)>
     0.171

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.212

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.401

> <r_qp_SAfluorine>
    46.357

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    36.995

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.045467

$$$$
SE_UB_17_59R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
   -2.2430   -1.8600   -0.6810 C   0  0  0  0  0  0
   -1.0280   -1.1870   -0.7370 C   0  0  0  0  0  0
   -0.8910    0.1250   -0.2720 C   0  0  0  0  0  0
   -2.0260    0.7780    0.2380 C   0  0  0  0  0  0
   -3.2480    0.1030    0.2940 C   0  0  0  0  0  0
   -3.3610   -1.2080   -0.1570 C   0  0  0  0  0  0
    0.4510    0.8580   -0.4050 C   0  0  2  0  0  0
   -0.7100    2.9280    0.1610 C   0  0  0  0  0  0
   -1.9430    2.2120    0.7240 C   0  0  0  0  0  0
    1.6430    0.0170    0.0260 C   0  0  0  0  0  0
    2.8080   -0.0340   -0.7350 C   0  0  0  0  0  0
    1.6520   -0.6910    1.2340 C   0  0  0  0  0  0
    3.9380   -0.7430   -0.3510 C   0  0  0  0  0  0
    2.7710   -1.4050    1.6530 C   0  0  0  0  0  0
    3.9160   -1.4320    0.8580 C   0  0  0  0  0  0
    0.5140    2.1430    0.3110 N   0  0  0  0  0  0
   -4.5920   -1.8060   -0.0670 O   0  0  0  0  0  0
   -2.3220   -2.8810   -1.0420 H   0  0  0  0  0  0
   -0.1640   -1.7010   -1.1450 H   0  0  0  0  0  0
   -4.1310    0.5970    0.6840 H   0  0  0  0  0  0
    0.5850    1.0950   -1.4660 H   0  0  0  0  0  0
   -0.5660    3.8960    0.6510 H   0  0  0  0  0  0
   -0.8480    3.1300   -0.9070 H   0  0  0  0  0  0
   -1.8950    2.2230    1.8210 H   0  0  0  0  0  0
   -2.8580    2.7490    0.4520 H   0  0  0  0  0  0
    0.7540   -0.6920    1.8430 H   0  0  0  0  0  0
    4.8080   -0.7420   -0.9950 H   0  0  0  0  0  0
    2.7470   -1.9440    2.5930 H   0  0  0  0  0  0
    0.7050    1.9780    1.2950 H   0  0  0  0  0  0
   -4.5440   -2.6990   -0.4240 H   0  0  0  0  0  0
    4.7910   -1.9890    1.1740 H   0  0  0  0  0  0
    2.8550    0.6300   -1.9190 F   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 16  1  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 13  1  0  0  0
 11 32  1  0  0  0
 12 14  2  0  0  0
 12 26  1  0  0  0
 13 15  2  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 31  1  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END
> <s_m_entry_id>
636

> <s_m_entry_name>
CamMedNP_druglike.638

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   243.280

> <r_qp_dipole>
     3.054

> <r_qp_SASA>
   474.466

> <r_qp_FOSA>
   106.060

> <r_qp_FISA>
    72.589

> <r_qp_PISA>
   259.525

> <r_qp_WPSA>
    36.292

> <r_qp_volume>
   799.812

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0116610

> <r_qp_ACxDN^.5/SA>
   0.0067060

> <r_qp_glob>
   0.8782510

> <r_qp_QPpolrz>
    27.691

> <r_qp_QPlogPC16>
     8.231

> <r_qp_QPlogPoct>
    13.264

> <r_qp_QPlogPw>
     8.058

> <r_qp_QPlogPo/w>
     2.535

> <r_qp_QPlogS>
    -2.673

> <r_qp_CIQPlogS>
    -2.821

> <r_qp_QPlogHERG>
    -5.466

> <r_qp_QPPCaco>
   506.336

> <r_qp_QPlogBB>
     0.363

> <r_qp_QPPMDCK>
   414.546

> <r_qp_QPlogKp>
    -3.910

> <r_qp_IP(eV)>
     9.149

> <r_qp_EA(eV)>
     0.085

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.217

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.194

> <r_qp_SAfluorine>
    36.292

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    36.580

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.063552

$$$$
SE_UB_17_24R
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
   -1.9240   -1.9570   -0.0850 C   0  0  0  0  0  0
   -0.8270   -1.1710   -0.4440 C   0  0  0  0  0  0
   -0.8220    0.2140   -0.1960 C   0  0  0  0  0  0
   -1.9430    0.8050    0.4200 C   0  0  0  0  0  0
   -3.0350    0.0080    0.7880 C   0  0  0  0  0  0
   -3.0190   -1.3590    0.5290 C   0  0  0  0  0  0
    0.3770    1.0570   -0.6180 C   0  0  2  0  0  0
    1.2560    0.5080   -0.2480 H   0  0  0  0  0  0
   -0.8670    3.0530   -0.0100 C   0  0  0  0  0  0
   -1.9490    2.2780    0.7450 C   0  0  0  0  0  0
    0.4300    2.3730    0.0560 N   0  0  0  0  0  0
   -4.1120   -2.0880    0.8990 O   0  0  0  0  0  0
   -1.9030   -3.0220   -0.2900 H   0  0  0  0  0  0
    0.0260   -1.6430   -0.9270 H   0  0  0  0  0  0
   -3.9000    0.4470    1.2780 H   0  0  0  0  0  0
    0.5710    1.2000   -2.1280 C   0  0  0  0  0  0
   -0.7670    4.0510    0.4320 H   0  0  0  0  0  0
   -1.1640    3.2150   -1.0530 H   0  0  0  0  0  0
   -1.7910    2.3880    1.8250 H   0  0  0  0  0  0
   -2.9280    2.7090    0.5030 H   0  0  0  0  0  0
    0.6570    2.2090    1.0370 H   0  0  0  0  0  0
   -3.9680   -3.0140    0.6430 H   0  0  0  0  0  0
   -0.4990    1.1810   -3.0380 C   0  0  0  0  0  0
   -1.5230    1.0580   -2.6910 H   0  0  0  0  0  0
   -0.2750    1.3220   -4.4100 C   0  0  0  0  0  0
   -1.1140    1.3010   -5.1000 H   0  0  0  0  0  0
    1.0200    1.4940   -4.8930 C   0  0  0  0  0  0
    1.1920    1.6060   -5.9600 H   0  0  0  0  0  0
    2.0930    1.5310   -4.0060 C   0  0  0  0  0  0
    3.1030    1.6750   -4.3790 H   0  0  0  0  0  0
    1.8700    1.3890   -2.6340 C   0  0  0  0  0  0
    2.7190    1.4350   -1.9550 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 16 23  2  0  0  0
 16 31  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
637

> <s_m_entry_name>
CamMedNP_druglike.639

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   225.290

> <r_qp_dipole>
     1.618

> <r_qp_SASA>
   461.365

> <r_qp_FOSA>
    99.129

> <r_qp_FISA>
    77.008

> <r_qp_PISA>
   285.227

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   789.483

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0033170

> <r_qp_ACxDN^.5/SA>
   0.0068970

> <r_qp_glob>
   0.8953980

> <r_qp_QPpolrz>
    27.523

> <r_qp_QPlogPC16>
     8.691

> <r_qp_QPlogPoct>
    13.016

> <r_qp_QPlogPw>
     8.218

> <r_qp_QPlogPo/w>
     2.330

> <r_qp_QPlogS>
    -2.286

> <r_qp_CIQPlogS>
    -2.465

> <r_qp_QPlogHERG>
    -5.311

> <r_qp_QPPCaco>
   459.760

> <r_qp_QPlogBB>
     0.261

> <r_qp_QPPMDCK>
   236.301

> <r_qp_QPlogKp>
    -3.901

> <r_qp_IP(eV)>
     9.134

> <r_qp_EA(eV)>
    -0.100

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.195

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.243

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.038

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.146651

$$$$
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>
638

> <s_m_entry_name>
CamMedNP_druglike.640

> <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>
639

> <s_m_entry_name>
CamMedNP_druglike.641

> <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>
640

> <s_m_entry_name>
CamMedNP_druglike.642

> <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

$$$$
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>
641

> <s_m_entry_name>
CamMedNP_druglike.643

> <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

$$$$
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>
642

> <s_m_entry_name>
CamMedNP_druglike.644

> <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>
643

> <s_m_entry_name>
CamMedNP_druglike.645

> <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

$$$$
JDW_UD_088
                    3D
 Structure written by MMmdl.
 58 58  0  0  1  0            999 V2000
   -0.7250    1.4000    0.6010 C   0  0  0  0  0  0
   -1.4640    2.1340    0.2840 H   0  0  0  0  0  0
    0.4660    1.8100    1.2190 C   0  0  0  0  0  0
    0.7230    3.2850    1.4660 C   0  0  0  0  0  0
    0.7250    3.4520    2.5500 H   0  0  0  0  0  0
   -0.1400    3.8660    1.1220 H   0  0  0  0  0  0
    2.0990    4.5550   -0.2940 C   0  0  0  0  0  0
    1.0580    5.0200   -1.2900 C   0  0  2  0  0  0
    0.6070    6.4720   -0.9630 C   0  0  1  0  0  0
   -0.0780    4.1350   -1.3420 O   0  0  0  0  0  0
    1.5380    5.0520   -2.2740 H   0  0  0  0  0  0
   -0.2510    7.0950   -2.0980 C   0  0  2  0  0  0
    1.5190    7.0750   -0.8550 H   0  0  0  0  0  0
   -0.1270    6.4570    0.2820 O   0  0  0  0  0  0
   -0.5550    8.5880   -1.9040 C   0  0  0  0  0  0
   -1.4220    6.3120   -2.4350 O   0  0  0  0  0  0
    0.3740    7.0360   -3.0010 H   0  0  0  0  0  0
   -1.1560    8.9580   -2.7430 H   0  0  0  0  0  0
    0.6920    9.3020   -1.8700 O   0  0  0  0  0  0
   -1.1110    8.7710   -0.9800 H   0  0  0  0  0  0
    3.0960    4.9120   -0.5670 H   0  0  0  0  0  0
    1.3680    0.8200    1.6400 C   0  0  0  0  0  0
    2.2840    1.0870    2.1590 H   0  0  0  0  0  0
    1.1050   -0.5340    1.4150 C   0  0  0  0  0  0
    1.8160   -1.2880    1.7430 H   0  0  0  0  0  0
   -0.0710   -0.9210    0.7760 C   0  0  0  0  0  0
   -0.2760   -1.9730    0.6000 H   0  0  0  0  0  0
   -0.9870    0.0470    0.3720 C   0  0  0  0  0  0
   -1.9100   -0.2470   -0.1210 H   0  0  0  0  0  0
    1.9840    3.8230    0.8340 C   0  0  0  0  0  0
    3.2700    3.6370    1.5560 C   0  0  0  0  0  0
    4.3820    3.5990    1.0520 O   0  0  0  0  0  0
    3.1020    3.5200    2.8870 O   0  0  0  0  0  0
    4.0060    3.4080    3.2500 H   0  0  0  0  0  0
   -0.2020    3.1350   -2.2500 C   0  0  0  0  0  0
    1.0340    2.6960   -2.9770 C   0  0  0  0  0  0
    1.8520    2.5150   -2.2780 H   0  0  0  0  0  0
    0.8270    1.7460   -3.4790 H   0  0  0  0  0  0
    1.3110    3.4280   -3.7380 H   0  0  0  0  0  0
   -1.2910    2.6040   -2.4580 O   0  0  0  0  0  0
    0.6100   10.5840   -1.4200 C   0  0  0  0  0  0
    1.9820   11.1780   -1.3270 C   0  0  0  0  0  0
    2.4340   11.2230   -2.3210 H   0  0  0  0  0  0
    1.9120   12.1930   -0.9270 H   0  0  0  0  0  0
    2.5990   10.5810   -0.6500 H   0  0  0  0  0  0
   -0.4200   11.1830   -1.1420 O   0  0  0  0  0  0
    0.1510    7.4260    1.1960 C   0  0  0  0  0  0
   -0.7180    7.2470    2.4030 C   0  0  0  0  0  0
   -0.4670    8.0100    3.1460 H   0  0  0  0  0  0
   -1.7680    7.3620    2.1250 H   0  0  0  0  0  0
   -0.5410    6.2630    2.8450 H   0  0  0  0  0  0
    0.9810    8.3140    1.0700 O   0  0  0  0  0  0
   -2.5380    6.3520   -1.6600 C   0  0  0  0  0  0
   -3.5570    5.3850   -2.1820 C   0  0  0  0  0  0
   -3.5650    5.3960   -3.2750 H   0  0  0  0  0  0
   -3.3350    4.3820   -1.8140 H   0  0  0  0  0  0
   -4.5500    5.6880   -1.8380 H   0  0  0  0  0  0
   -2.7060    7.0440   -0.6660 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 28  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 30  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 30  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 12  1  0  0  0
  9 13  1  0  0  0
  9 14  1  0  0  0
 10 35  1  0  0  0
 12 15  1  0  0  0
 12 16  1  0  0  0
 12 17  1  0  0  0
 14 47  1  0  0  0
 15 18  1  0  0  0
 15 19  1  0  0  0
 15 20  1  0  0  0
 16 53  1  0  0  0
 19 41  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 40  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 41 42  1  0  0  0
 41 46  2  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 47 48  1  0  0  0
 47 52  2  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 53 54  1  0  0  0
 53 58  2  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
644

> <s_m_entry_name>
CamMedNP_druglike.646

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
5

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   450.441

> <r_qp_dipole>
     4.244

> <r_qp_SASA>
   690.654

> <r_qp_FOSA>
   351.890

> <r_qp_FISA>
   185.707

> <r_qp_PISA>
   153.057

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1336.352

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
    10.000

> <r_qp_dip^2/V>
   0.0134780

> <r_qp_ACxDN^.5/SA>
   0.0144790

> <r_qp_glob>
   0.8495420

> <r_qp_QPpolrz>
    41.725

> <r_qp_QPlogPC16>
    13.202

> <r_qp_QPlogPoct>
    20.890

> <r_qp_QPlogPw>
    12.573

> <r_qp_QPlogPo/w>
     2.896

> <r_qp_QPlogS>
    -3.324

> <r_qp_CIQPlogS>
    -4.699

> <r_qp_QPlogHERG>
    -2.889

> <r_qp_QPPCaco>
    43.495

> <r_qp_QPlogBB>
    -1.815

> <r_qp_QPPMDCK>
    21.237

> <r_qp_QPlogKp>
    -3.347

> <r_qp_IP(eV)>
     9.637

> <r_qp_EA(eV)>
     0.578

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.362

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.224

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   168.243

> <i_qp_#NandO>
10

> <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>
32

> <r_qp_Jm>
0.096122

$$$$
JW_UY_032
                    3D
 Structure written by MMmdl.
 55 55  0  0  1  0            999 V2000
    1.4350    0.1680   -1.0420 C   0  0  0  0  0  0
    2.1550    0.3050   -1.8450 H   0  0  0  0  0  0
    0.7980    1.2720   -0.4780 C   0  0  0  0  0  0
    1.0190    2.2710   -0.8430 H   0  0  0  0  0  0
   -0.1190    1.0940    0.5580 C   0  0  0  0  0  0
   -0.6080    1.9570    1.0030 H   0  0  0  0  0  0
   -0.4040   -0.1890    1.0310 C   0  0  0  0  0  0
   -1.1100   -0.3070    1.8490 H   0  0  0  0  0  0
    0.2200   -1.3070    0.4610 C   0  0  0  0  0  0
   -0.0660   -2.6640    0.9580 C   0  0  0  0  0  0
   -1.2290   -3.3060    0.7200 C   0  0  0  0  0  0
   -1.3450   -4.3120    1.1280 H   0  0  0  0  0  0
    1.1480   -1.1170   -0.5740 C   0  0  0  0  0  0
    1.6530   -1.9700   -1.0220 H   0  0  0  0  0  0
   -2.4660   -2.9060   -0.0760 C   0  0  1  0  0  0
   -2.7900   -3.7900   -0.6430 H   0  0  0  0  0  0
   -3.6210   -2.5040    0.8890 C   0  0  1  0  0  0
   -4.7740   -1.7600    0.1570 C   0  0  2  0  0  0
   -5.9860   -1.4330    1.0500 C   0  0  0  0  0  0
   -6.7140   -0.8510    0.4750 H   0  0  0  0  0  0
   -5.6600   -0.8430    1.9150 H   0  0  0  0  0  0
   -6.6380   -2.6260    1.5090 O   0  0  0  0  0  0
   -5.2130   -2.5640   -0.9710 O   0  0  0  0  0  0
   -4.3620   -0.8100   -0.1980 H   0  0  0  0  0  0
   -3.2320   -1.8170    1.6460 H   0  0  0  0  0  0
   -4.1170   -3.7350    1.4920 O   0  0  0  0  0  0
   -2.2140   -1.8290   -0.9950 O   0  0  0  0  0  0
    1.0070   -3.3520    1.7350 C   0  0  0  0  0  0
    2.1680   -2.9800    1.8150 O   0  0  0  0  0  0
    0.5930   -4.4490    2.4070 O   0  0  0  0  0  0
    1.3980   -4.7740    2.8640 H   0  0  0  0  0  0
   -1.6630   -2.1740   -2.1940 C   0  0  0  0  0  0
   -1.5720   -0.9740   -3.0870 C   0  0  0  0  0  0
   -0.6520   -1.0320   -3.6760 H   0  0  0  0  0  0
   -1.5330   -0.0540   -2.4970 H   0  0  0  0  0  0
   -2.4410   -0.9460   -3.7480 H   0  0  0  0  0  0
   -1.3190   -3.2980   -2.5300 O   0  0  0  0  0  0
   -4.1810   -3.9990    2.8190 C   0  0  0  0  0  0
   -3.6400   -2.9640    3.7570 C   0  0  0  0  0  0
   -3.7450   -3.3270    4.7840 H   0  0  0  0  0  0
   -4.2100   -2.0370    3.6740 H   0  0  0  0  0  0
   -2.5750   -2.8010    3.5730 H   0  0  0  0  0  0
   -4.6640   -5.0500    3.2330 O   0  0  0  0  0  0
   -5.6130   -2.0670   -2.1660 C   0  0  0  0  0  0
   -5.5620   -0.5810   -2.3550 C   0  0  0  0  0  0
   -5.9610   -0.3370   -3.3450 H   0  0  0  0  0  0
   -4.5300   -0.2250   -2.3200 H   0  0  0  0  0  0
   -6.1860   -0.0710   -1.6200 H   0  0  0  0  0  0
   -5.9860   -2.8110   -3.0680 O   0  0  0  0  0  0
   -7.7670   -2.4260    2.2430 C   0  0  0  0  0  0
   -8.3450   -3.7440    2.6560 C   0  0  0  0  0  0
   -9.2900   -3.5760    3.1820 H   0  0  0  0  0  0
   -7.6540   -4.2560    3.3300 H   0  0  0  0  0  0
   -8.5460   -4.3550    1.7730 H   0  0  0  0  0  0
   -8.2400   -1.3370    2.5390 O   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  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 13  2  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  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 27  1  0  0  0
 17 18  1  0  0  0
 17 25  1  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 22  1  0  0  0
 22 50  1  0  0  0
 23 44  1  0  0  0
 26 38  1  0  0  0
 27 32  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 37  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 38 39  1  0  0  0
 38 43  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 44 45  1  0  0  0
 44 49  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 50 51  1  0  0  0
 50 55  2  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
M  END
> <s_m_entry_id>
645

> <s_m_entry_name>
CamMedNP_druglike.647

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
5

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   436.415

> <r_qp_dipole>
     8.252

> <r_qp_SASA>
   657.906

> <r_qp_FOSA>
   256.749

> <r_qp_FISA>
   268.286

> <r_qp_PISA>
   132.871

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1294.441

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
    10.000

> <r_qp_dip^2/V>
   0.0526110

> <r_qp_ACxDN^.5/SA>
   0.0152000

> <r_qp_glob>
   0.8730850

> <r_qp_QPpolrz>
    40.497

> <r_qp_QPlogPC16>
    13.283

> <r_qp_QPlogPoct>
    21.480

> <r_qp_QPlogPw>
    13.140

> <r_qp_QPlogPo/w>
     2.059

> <r_qp_QPlogS>
    -2.938

> <r_qp_CIQPlogS>
    -4.419

> <r_qp_QPlogHERG>
    -2.412

> <r_qp_QPPCaco>
     7.167

> <r_qp_QPlogBB>
    -2.386

> <r_qp_QPPMDCK>
     3.025

> <r_qp_QPlogKp>
    -5.036

> <r_qp_IP(eV)>
     9.997

> <r_qp_EA(eV)>
     0.748

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.410

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    54.309

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   184.462

> <i_qp_#NandO>
10

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.004632

$$$$
SNG_UY_076
                    3D
 Structure written by MMmdl.
 44 44  0  0  1  0            999 V2000
    0.8090    0.8820   -0.0560 C   0  0  2  0  0  0
    2.0200    1.3080    0.5920 O   0  0  0  0  0  0
    0.8960    1.0140   -1.1440 H   0  0  0  0  0  0
   -0.2880    1.6360    0.4550 O   0  0  0  0  0  0
   -1.5280    1.2980   -0.1790 C   0  0  2  0  0  0
   -1.4240    1.4470   -1.2630 H   0  0  0  0  0  0
   -2.6040    2.2640    0.3360 C   0  0  0  0  0  0
   -2.3770    3.5660   -0.2000 O   0  0  0  0  0  0
   -2.9940    4.1710    0.2450 H   0  0  0  0  0  0
   -2.5670    2.3390    1.4280 H   0  0  0  0  0  0
   -3.6070    1.9540    0.0270 H   0  0  0  0  0  0
   -1.8940   -0.1590    0.1410 C   0  0  1  0  0  0
   -3.0740   -0.4900   -0.6270 O   0  0  0  0  0  0
   -2.0870   -0.2580    1.2170 H   0  0  0  0  0  0
   -0.7420   -1.0990   -0.2590 C   0  0  2  0  0  0
   -0.6870   -1.1910   -1.3520 H   0  0  0  0  0  0
   -0.9690   -2.4060    0.3260 O   0  0  0  0  0  0
    0.6100   -0.6030    0.2730 C   0  0  1  0  0  0
    1.6680   -1.3510   -0.3780 O   0  0  0  0  0  0
    0.6610   -0.7380    1.3620 H   0  0  0  0  0  0
   -4.0020   -1.2960   -0.0420 C   0  0  0  0  0  0
   -5.1290   -1.5480   -0.9960 C   0  0  0  0  0  0
   -5.8700   -2.1960   -0.5190 H   0  0  0  0  0  0
   -4.7520   -2.0510   -1.8910 H   0  0  0  0  0  0
   -5.6100   -0.6030   -1.2590 H   0  0  0  0  0  0
   -3.9390   -1.7560    1.0880 O   0  0  0  0  0  0
   -1.5010   -3.3760   -0.4640 C   0  0  0  0  0  0
   -1.6350   -4.6470    0.3160 C   0  0  0  0  0  0
   -2.0500   -5.4260   -0.3290 H   0  0  0  0  0  0
   -2.3140   -4.4950    1.1600 H   0  0  0  0  0  0
   -0.6520   -4.9720    0.6660 H   0  0  0  0  0  0
   -1.8320   -3.2450   -1.6330 O   0  0  0  0  0  0
    2.2190   -2.3840    0.3170 C   0  0  0  0  0  0
    3.2770   -3.0420   -0.5130 C   0  0  0  0  0  0
    3.7220   -3.8660    0.0520 H   0  0  0  0  0  0
    4.0630   -2.3210   -0.7530 H   0  0  0  0  0  0
    2.8330   -3.4460   -1.4270 H   0  0  0  0  0  0
    1.9100   -2.7370    1.4450 O   0  0  0  0  0  0
    2.6500    2.3650    0.0160 C   0  0  0  0  0  0
    3.8530    2.7390    0.8280 C   0  0  0  0  0  0
    4.3350    3.6130    0.3800 H   0  0  0  0  0  0
    4.5670    1.9120    0.8360 H   0  0  0  0  0  0
    3.5490    2.9950    1.8460 H   0  0  0  0  0  0
    2.3160    2.9300   -1.0150 O   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 18  1  0  0  0
  2 39  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 12  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 13 21  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 17 27  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 33  1  0  0  0
 21 22  1  0  0  0
 21 26  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 27 28  1  0  0  0
 27 32  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 33 34  1  0  0  0
 33 38  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 39 40  1  0  0  0
 39 44  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
646

> <s_m_entry_name>
CamMedNP_druglike.648

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
5

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   348.306

> <r_qp_dipole>
     0.829

> <r_qp_SASA>
   596.899

> <r_qp_FOSA>
   419.203

> <r_qp_FISA>
   177.696

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1069.517

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
    11.400

> <r_qp_dip^2/V>
   0.0006420

> <r_qp_ACxDN^.5/SA>
   0.0190990

> <r_qp_glob>
   0.8473360

> <r_qp_QPpolrz>
    32.795

> <r_qp_QPlogPC16>
     9.641

> <r_qp_QPlogPoct>
    18.112

> <r_qp_QPlogPw>
    13.734

> <r_qp_QPlogPo/w>
     0.038

> <r_qp_QPlogS>
    -2.090

> <r_qp_CIQPlogS>
    -1.815

> <r_qp_QPlogHERG>
    -4.002

> <r_qp_QPPCaco>
   204.552

> <r_qp_QPlogBB>
    -1.448

> <r_qp_QPPMDCK>
    89.004

> <r_qp_QPlogKp>
    -4.218

> <r_qp_IP(eV)>
    11.195

> <r_qp_EA(eV)>
    -0.691

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.938

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    68.529

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   166.433

> <i_qp_#NandO>
10

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.171185

$$$$
SNG_UY_075
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
    1.5250    0.7380   -0.7490 C   0  0  0  0  0  0
    2.9110    1.3420   -0.6160 C   0  0  2  0  0  0
    3.5370    1.0200   -1.4610 H   0  0  0  0  0  0
    0.4700    1.1770    0.0770 C   0  0  0  0  0  0
    0.6790    1.9600    0.8000 H   0  0  0  0  0  0
   -0.8110    0.6340   -0.0430 C   0  0  0  0  0  0
   -1.8960    0.9970    0.7090 O   0  0  0  0  0  0
   -1.7080    2.0170    1.6800 C   0  0  0  0  0  0
   -2.6670    2.1830    2.1810 H   0  0  0  0  0  0
   -1.4110    2.9610    1.2100 H   0  0  0  0  0  0
   -0.9850    1.7090    2.4420 H   0  0  0  0  0  0
   -1.0210   -0.3580   -1.0060 C   0  0  0  0  0  0
   -2.2700   -0.9110   -1.1590 O   0  0  0  0  0  0
   -2.1700   -1.5590   -1.8820 H   0  0  0  0  0  0
    0.0110   -0.8130   -1.8380 C   0  0  0  0  0  0
   -0.3640   -1.7880   -2.7280 O   0  0  0  0  0  0
    0.6490   -2.2900   -3.5940 C   0  0  0  0  0  0
    0.1940   -3.0540   -4.2310 H   0  0  0  0  0  0
    1.4540   -2.7660   -3.0250 H   0  0  0  0  0  0
    1.0370   -1.5000   -4.2460 H   0  0  0  0  0  0
    1.2840   -0.2620   -1.7060 C   0  0  0  0  0  0
    2.1040   -0.5900   -2.3380 H   0  0  0  0  0  0
    3.6060    1.0090    0.7140 C   0  0  1  0  0  0
    3.7900   -0.4900    0.9310 C   0  0  0  0  0  0
    4.3760   -0.6740    1.8380 H   0  0  0  0  0  0
    4.3500   -0.9390    0.1020 H   0  0  0  0  0  0
    2.8340   -1.0100    1.0320 H   0  0  0  0  0  0
    3.0550    1.4260    1.5680 H   0  0  0  0  0  0
    4.9230    1.5860    0.7250 O   0  0  0  0  0  0
    4.9310    2.8900    0.3070 C   0  0  0  0  0  0
    3.8740    3.4710   -0.3980 C   0  0  0  0  0  0
    2.7480    2.7640   -0.7400 O   0  0  0  0  0  0
    6.0570    3.6610    0.5920 C   0  0  0  0  0  0
    6.1350    5.0000    0.2140 C   0  0  0  0  0  0
    5.0620    5.5840   -0.4680 C   0  0  0  0  0  0
    5.1320    6.6280   -0.7540 H   0  0  0  0  0  0
    3.9250    4.8250   -0.7760 C   0  0  0  0  0  0
    2.8240    5.2980   -1.4460 O   0  0  0  0  0  0
    2.8210    6.6660   -1.8260 C   0  0  0  0  0  0
    1.8700    6.8710   -2.3280 H   0  0  0  0  0  0
    3.6250    6.8800   -2.5370 H   0  0  0  0  0  0
    2.8810    7.3210   -0.9500 H   0  0  0  0  0  0
    7.1240    3.0530    1.2900 O   0  0  0  0  0  0
    8.2790    3.7620    1.6150 C   0  0  0  0  0  0
    9.2140    3.2500    2.2180 O   0  0  0  0  0  0
    8.3330    5.1720    1.1990 C   0  0  0  0  0  0
    9.2360    5.7120    1.4570 H   0  0  0  0  0  0
    7.3320    5.7580    0.5430 C   0  0  0  0  0  0
    7.3950    6.8000    0.2480 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 32  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 12  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 15  1  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 21  2  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
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 33 34  2  0  0  0
 33 43  1  0  0  0
 34 35  1  0  0  0
 34 48  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 44 45  2  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
M  END
> <s_m_entry_id>
647

> <s_m_entry_name>
CamMedNP_druglike.649

> <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>
-1

> <r_qp_mol_MW>
   400.384

> <r_qp_dipole>
     5.342

> <r_qp_SASA>
   653.484

> <r_qp_FOSA>
   369.947

> <r_qp_FISA>
   122.419

> <r_qp_PISA>
   161.119

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1171.556

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.0243620

> <r_qp_ACxDN^.5/SA>
   0.0107120

> <r_qp_glob>
   0.8224430

> <r_qp_QPpolrz>
    39.702

> <r_qp_QPlogPC16>
    11.325

> <r_qp_QPlogPoct>
    18.474

> <r_qp_QPlogPw>
    10.698

> <r_qp_QPlogPo/w>
     3.046

> <r_qp_QPlogS>
    -4.953

> <r_qp_CIQPlogS>
    -5.621

> <r_qp_QPlogHERG>
    -5.173

> <r_qp_QPPCaco>
   683.917

> <r_qp_QPlogBB>
    -0.884

> <r_qp_QPPMDCK>
   328.102

> <r_qp_QPlogKp>
    -2.824

> <r_qp_IP(eV)>
     8.877

> <r_qp_EA(eV)>
     0.943

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.257

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.522

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.776

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.006683

$$$$
LBS_UY_140_1
                    3D
 Structure written by MMmdl.
 71 76  0  0  1  0            999 V2000
    1.4800    0.5470   -0.9960 C   0  0  2  0  0  0
    1.7560   -0.5540    0.0800 C   0  0  0  0  0  0
    2.1770   -0.1320    1.0000 H   0  0  0  0  0  0
    0.8410   -1.0860    0.3620 H   0  0  0  0  0  0
    2.4540   -1.3170   -0.2820 H   0  0  0  0  0  0
    0.3840    1.5140   -0.4220 C   0  0  2  0  0  0
    0.4660    1.3130    0.6580 H   0  0  0  0  0  0
   -1.1400    1.1900   -0.7240 C   0  0  2  0  0  0
   -1.8570    1.3520    0.6610 C   0  0  0  0  0  0
   -1.5560    2.2830    1.1550 H   0  0  0  0  0  0
   -1.6010    0.5280    1.3360 H   0  0  0  0  0  0
   -2.9460    1.3990    0.5860 H   0  0  0  0  0  0
   -1.3640   -0.2560   -1.2630 C   0  0  2  0  0  0
   -1.2760   -0.9820   -0.4450 H   0  0  0  0  0  0
   -0.3790   -0.6890   -2.3560 C   0  0  0  0  0  0
   -0.6570   -0.3170   -3.3440 H   0  0  0  0  0  0
   -0.3900   -1.7850   -2.4140 H   0  0  0  0  0  0
    1.0500   -0.2700   -2.1990 C   0  0  0  0  0  0
    1.8810   -0.6780   -3.0190 O   0  0  0  0  0  0
    2.7670    1.3360   -1.3430 C   0  0  2  0  0  0
    2.6660    2.6330   -2.1780 C   0  0  1  0  0  0
    2.5380    2.2730   -3.6820 C   0  0  0  0  0  0
    3.3750    1.6680   -4.0420 H   0  0  0  0  0  0
    2.4760    3.1690   -4.3070 H   0  0  0  0  0  0
    1.6260    1.7040   -3.8800 H   0  0  0  0  0  0
    1.4030    3.4450   -1.7840 C   0  0  0  0  0  0
    0.6560    3.3900   -2.5780 H   0  0  0  0  0  0
    1.6380    4.5100   -1.7100 H   0  0  0  0  0  0
    0.7660    3.0160   -0.4730 C   0  0  2  0  0  0
   -0.0960    3.6440   -0.2520 H   0  0  0  0  0  0
    1.7100    3.3300    0.5580 O   0  0  0  0  0  0
    1.2960    3.1400    1.4180 H   0  0  0  0  0  0
    4.1370    0.6820   -1.3710 C   0  0  2  0  0  0
    4.1970   -0.3960   -1.3150 H   0  0  0  0  0  0
    3.6780    1.3970   -0.2210 O   0  0  0  0  0  0
    5.2780    1.3270   -2.0530 C   0  0  0  0  0  0
    6.2740    0.6770   -2.3400 O   0  0  0  0  0  0
    5.1550    2.6470   -2.3670 O   0  0  0  0  0  0
    4.0030    3.4350   -1.9460 C   0  0  1  0  0  0
    4.0910    4.7800   -2.6240 C   0  0  0  0  0  0
    4.1420    3.6310   -0.8740 H   0  0  0  0  0  0
    4.5030    5.0660   -3.9600 C   0  0  0  0  0  0
    4.8000    4.3560   -4.7190 H   0  0  0  0  0  0
    4.4660    6.4330   -4.1020 C   0  0  0  0  0  0
    4.6900    7.1090   -4.9160 H   0  0  0  0  0  0
    4.0710    7.0180   -2.9440 O   0  0  0  0  0  0
    3.8570    6.0180   -2.0530 C   0  0  0  0  0  0
    3.5480    6.3340   -1.0660 H   0  0  0  0  0  0
   -2.8300   -0.2290   -1.7960 C   0  0  0  0  0  0
   -3.8180   -0.8580   -0.7960 C   0  0  0  0  0  0
   -3.7130   -0.4720    0.2190 H   0  0  0  0  0  0
   -3.6810   -1.9440   -0.7420 H   0  0  0  0  0  0
   -4.8530   -0.6510   -1.0900 H   0  0  0  0  0  0
   -3.1060   -0.9170   -3.1440 C   0  0  0  0  0  0
   -4.1780   -0.8910   -3.3760 H   0  0  0  0  0  0
   -2.7900   -1.9650   -3.1370 H   0  0  0  0  0  0
   -2.6310   -0.4010   -3.9830 H   0  0  0  0  0  0
   -3.1540    1.1680   -1.9640 O   0  0  0  0  0  0
   -1.9580    1.9770   -1.8040 C   0  0  1  0  0  0
   -2.4330    3.3900   -1.4420 C   0  0  0  0  0  0
   -3.2590    3.6930   -2.0990 H   0  0  0  0  0  0
   -1.6490    4.1400   -1.5710 H   0  0  0  0  0  0
   -2.8400    3.4620   -0.4310 H   0  0  0  0  0  0
   -1.1950    2.0030   -3.0180 O   0  0  0  0  0  0
   -1.8720    2.5420   -4.1520 C   0  0  0  0  0  0
   -1.0360    2.2670   -5.3870 C   0  0  0  0  0  0
   -1.5400    2.6300   -6.2870 H   0  0  0  0  0  0
   -0.8430    1.1950   -5.4960 H   0  0  0  0  0  0
   -0.0630    2.7630   -5.3110 H   0  0  0  0  0  0
   -1.9920    3.6230   -4.0390 H   0  0  0  0  0  0
   -2.8580    2.0800   -4.2720 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 20  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 29  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 59  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  1  0  0  0
 13 49  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 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  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 42  1  0  0  0
 40 47  2  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 49 58  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
 64 65  1  0  0  0
 65 66  1  0  0  0
 65 70  1  0  0  0
 65 71  1  0  0  0
 66 67  1  0  0  0
 66 68  1  0  0  0
 66 69  1  0  0  0
M  END
> <s_m_entry_id>
648

> <s_m_entry_name>
CamMedNP_druglike.650

> <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>
4

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   488.577

> <r_qp_dipole>
    11.145

> <r_qp_SASA>
   604.114

> <r_qp_FOSA>
   376.901

> <r_qp_FISA>
   107.589

> <r_qp_PISA>
   119.624

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1292.539

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
    10.700

> <r_qp_dip^2/V>
   0.0960930

> <r_qp_ACxDN^.5/SA>
   0.0177120

> <r_qp_glob>
   0.9498950

> <r_qp_QPpolrz>
    44.790

> <r_qp_QPlogPC16>
    12.232

> <r_qp_QPlogPoct>
    23.634

> <r_qp_QPlogPw>
    14.061

> <r_qp_QPlogPo/w>
     2.398

> <r_qp_QPlogS>
    -2.943

> <r_qp_CIQPlogS>
    -5.174

> <r_qp_QPlogHERG>
    -2.913

> <r_qp_QPPCaco>
   945.444

> <r_qp_QPlogBB>
    -0.412

> <r_qp_QPPMDCK>
   465.602

> <r_qp_QPlogKp>
    -2.793

> <r_qp_IP(eV)>
     9.354

> <r_qp_EA(eV)>
    -0.472

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.036

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.245

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.468

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
3

> <i_qp_#in56>
20

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.897191

$$$$
PTA_UDS_324_1
                    3D
 Structure written by MMmdl.
 64 69  0  0  1  0            999 V2000
    1.1690    0.9240   -0.8440 C   0  0  1  0  0  0
    0.8900    1.2120   -2.3410 C   0  0  0  0  0  0
    1.6950    0.8410   -2.9840 H   0  0  0  0  0  0
    0.7730    2.2830   -2.5310 H   0  0  0  0  0  0
   -0.0390    0.7520   -2.6840 H   0  0  0  0  0  0
   -0.0530    1.3460    0.0070 C   0  0  0  0  0  0
   -0.3550    2.3680   -0.2540 H   0  0  0  0  0  0
    0.1960    1.3470    1.0750 H   0  0  0  0  0  0
   -1.2380    0.4480   -0.1910 C   0  0  0  0  0  0
   -2.2250    0.8810   -0.0400 H   0  0  0  0  0  0
   -1.1270   -0.8430   -0.5370 C   0  0  0  0  0  0
   -2.0420   -1.4160   -0.6600 H   0  0  0  0  0  0
    0.2080   -1.5720   -0.6930 C   0  0  2  0  0  0
    0.2840   -2.4190   -2.0140 C   0  0  1  0  0  0
    1.2750   -2.8840   -2.0470 H   0  0  0  0  0  0
   -0.7350   -3.5540   -2.2070 C   0  0  0  0  0  0
   -0.8770   -3.6470   -3.7380 C   0  0  2  0  0  0
   -1.6960   -3.3100   -1.7470 H   0  0  0  0  0  0
   -0.3820   -4.4820   -1.7420 H   0  0  0  0  0  0
    0.3400   -4.3770   -4.3150 C   0  0  0  0  0  0
    1.3070   -4.2670   -3.8290 H   0  0  0  0  0  0
    0.2600   -2.5640    0.5020 C   0  0  0  0  0  0
    1.1550   -3.1950    0.4590 H   0  0  0  0  0  0
   -0.6100   -3.2310    0.5220 H   0  0  0  0  0  0
    0.2770   -2.0330    1.4630 H   0  0  0  0  0  0
    1.4200   -0.5840   -0.6330 C   0  0  2  0  0  0
    2.3270   -0.8550    0.4640 O   0  0  0  0  0  0
    2.8470   -1.0540   -0.8520 C   0  0  2  0  0  0
    3.0420   -2.0790   -1.1380 H   0  0  0  0  0  0
    3.8890   -0.0940   -1.2790 C   0  0  0  0  0  0
    4.9280   -0.5000   -1.7830 O   0  0  0  0  0  0
    3.6140    1.2350   -1.1450 O   0  0  0  0  0  0
    2.4600    1.6900   -0.3870 C   0  0  1  0  0  0
    2.3770    3.1920   -0.4690 C   0  0  0  0  0  0
    2.6810    1.4660    0.6660 H   0  0  0  0  0  0
    2.7520    4.0320   -1.5590 C   0  0  0  0  0  0
    3.1500    3.7240   -2.5160 H   0  0  0  0  0  0
    2.5160    5.3260   -1.1600 C   0  0  0  0  0  0
    2.6390    6.2900   -1.6310 H   0  0  0  0  0  0
    2.0320    5.3480    0.1070 O   0  0  0  0  0  0
    1.9600    4.0590    0.5230 C   0  0  0  0  0  0
    1.5980    3.9210    1.5330 H   0  0  0  0  0  0
   -0.8060   -2.1230   -4.0610 C   0  0  1  0  0  0
   -1.9990   -1.4520   -3.6710 O   0  0  0  0  0  0
   -1.8300   -0.5070   -3.8230 H   0  0  0  0  0  0
    0.2210   -1.6040   -3.1990 O   0  0  0  0  0  0
   -0.4980   -1.7400   -5.5040 C   0  0  0  0  0  0
    0.4810   -2.1040   -5.8290 H   0  0  0  0  0  0
   -0.4690   -0.6490   -5.6120 H   0  0  0  0  0  0
   -1.2700   -2.1060   -6.1870 H   0  0  0  0  0  0
    0.2800   -5.1270   -5.4180 C   0  0  0  0  0  0
    1.1560   -5.6170   -5.8260 H   0  0  0  0  0  0
   -0.9590   -5.2580   -6.1930 C   0  0  0  0  0  0
   -0.9580   -5.7790   -7.2990 O   0  0  0  0  0  0
   -2.0760   -4.7300   -5.6260 O   0  0  0  0  0  0
   -2.1450   -4.4500   -4.1940 C   0  0  0  0  0  0
   -2.2760   -5.8140   -3.4690 C   0  0  0  0  0  0
   -1.3660   -6.4180   -3.5430 H   0  0  0  0  0  0
   -3.0710   -6.4180   -3.9220 H   0  0  0  0  0  0
   -2.5100   -5.6860   -2.4070 H   0  0  0  0  0  0
   -3.4940   -3.7350   -4.0150 C   0  0  0  0  0  0
   -3.5980   -2.8940   -4.7070 H   0  0  0  0  0  0
   -3.6520   -3.3930   -2.9880 H   0  0  0  0  0  0
   -4.3230   -4.4070   -4.2710 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 33  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 13  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 46  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 17 20  1  0  0  0
 17 43  1  0  0  0
 17 56  1  0  0  0
 20 21  1  0  0  0
 20 51  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 34 36  1  0  0  0
 34 41  2  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 53 54  2  0  0  0
 53 55  1  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
 56 61  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
M  END
> <s_m_entry_id>
649

> <s_m_entry_name>
CamMedNP_druglike.651

> <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>
5

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   470.518

> <r_qp_dipole>
     7.091

> <r_qp_SASA>
   630.065

> <r_qp_FOSA>
   286.840

> <r_qp_FISA>
   131.479

> <r_qp_PISA>
   211.747

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1284.902

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
    10.000

> <r_qp_dip^2/V>
   0.0391300

> <r_qp_ACxDN^.5/SA>
   0.0158710

> <r_qp_glob>
   0.9071790

> <r_qp_QPpolrz>
    46.648

> <r_qp_QPlogPC16>
    12.851

> <r_qp_QPlogPoct>
    23.316

> <r_qp_QPlogPw>
    14.664

> <r_qp_QPlogPo/w>
     2.550

> <r_qp_QPlogS>
    -3.943

> <r_qp_CIQPlogS>
    -5.408

> <r_qp_QPlogHERG>
    -4.044

> <r_qp_QPPCaco>
   561.163

> <r_qp_QPlogBB>
    -0.562

> <r_qp_QPPMDCK>
   264.938

> <r_qp_QPlogKp>
    -3.101

> <r_qp_IP(eV)>
     9.591

> <r_qp_EA(eV)>
     0.484

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.134

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.080

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   111.742

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
3

> <i_qp_#in56>
23

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.042542

$$$$
ZTF_UY_011_1
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -0.0390    0.6440    0.5020 C   0  0  0  0  0  0
    0.6510    1.4670    0.3370 H   0  0  0  0  0  0
   -1.4070    0.8850    0.5860 C   0  0  0  0  0  0
   -1.7770    2.1990    0.4780 O   0  0  0  0  0  0
   -2.2780   -0.1840    0.8400 C   0  0  0  0  0  0
   -3.6150    0.0550    1.0360 O   0  0  0  0  0  0
   -3.8690    0.2960    2.4220 C   0  0  0  0  0  0
   -4.9420    0.4740    2.5380 H   0  0  0  0  0  0
   -3.3380    1.1870    2.7750 H   0  0  0  0  0  0
   -3.6020   -0.5740    3.0320 H   0  0  0  0  0  0
   -1.7840   -1.5040    0.9040 C   0  0  0  0  0  0
   -2.6030   -2.5950    1.1110 O   0  0  0  0  0  0
   -3.7120   -2.6600    0.2090 C   0  0  0  0  0  0
   -3.9280   -3.7180    0.0300 H   0  0  0  0  0  0
   -3.4990   -2.1950   -0.7610 H   0  0  0  0  0  0
   -4.5990   -2.2160    0.6690 H   0  0  0  0  0  0
   -0.3980   -1.7520    0.8340 C   0  0  0  0  0  0
    0.4410   -0.6600    0.6280 C   0  0  0  0  0  0
    0.2310   -3.0780    0.9640 C   0  0  0  0  0  0
   -0.6020   -4.1620    1.1910 O   0  0  0  0  0  0
   -1.5180   -3.8260    1.2850 H   0  0  0  0  0  0
    1.5610   -3.2380    0.8720 C   0  0  0  0  0  0
    2.1650   -4.5830    1.0060 C   0  0  0  0  0  0
    2.4440   -2.0690    0.6270 C   0  0  0  0  0  0
    3.6610   -2.1760    0.5210 O   0  0  0  0  0  0
    1.8330   -0.8200    0.5270 O   0  0  0  0  0  0
    2.8610   -5.1570   -0.0840 C   0  0  0  0  0  0
    2.9540   -4.6120   -1.0220 H   0  0  0  0  0  0
    3.4450   -6.4240    0.0190 C   0  0  0  0  0  0
    3.9810   -6.8660   -0.8140 H   0  0  0  0  0  0
    3.3180   -7.0920    1.2170 C   0  0  0  0  0  0
    2.6460   -6.5430    2.2830 C   0  0  0  0  0  0
    2.6340   -7.3640    3.3680 O   0  0  0  0  0  0
    3.3740   -8.4940    2.8610 C   0  0  0  0  0  0
    4.2530   -8.6510    3.4960 H   0  0  0  0  0  0
    2.7370   -9.3840    2.9170 H   0  0  0  0  0  0
    3.8140   -8.3270    1.4970 O   0  0  0  0  0  0
    2.0640   -5.2940    2.2130 C   0  0  0  0  0  0
    1.5380   -4.8880    3.0710 H   0  0  0  0  0  0
   -2.8880    2.4250   -0.3870 C   0  0  0  0  0  0
   -2.7740    3.4250   -0.8180 H   0  0  0  0  0  0
   -3.8210    2.4180    0.1830 H   0  0  0  0  0  0
   -2.9320    1.7100   -1.2160 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 18  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 11  2  0  0  0
  6  7  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 17  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  2  0  0  0
 17 19  1  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 23 27  2  0  0  0
 23 38  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 32 38  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
650

> <s_m_entry_name>
CamMedNP_druglike.652

> <i_qp_#stars>
0

> <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>
0

> <r_qp_mol_MW>
   372.331

> <r_qp_dipole>
     9.673

> <r_qp_SASA>
   557.846

> <r_qp_FOSA>
   302.587

> <r_qp_FISA>
    79.214

> <r_qp_PISA>
   176.045

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1019.179

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.0918150

> <r_qp_ACxDN^.5/SA>
   0.0125480

> <r_qp_glob>
   0.8779790

> <r_qp_QPpolrz>
    33.104

> <r_qp_QPlogPC16>
     9.810

> <r_qp_QPlogPoct>
    17.011

> <r_qp_QPlogPw>
    10.054

> <r_qp_QPlogPo/w>
     2.450

> <r_qp_QPlogS>
    -3.162

> <r_qp_CIQPlogS>
    -5.063

> <r_qp_QPlogHERG>
    -4.346

> <r_qp_QPPCaco>
  1756.755

> <r_qp_QPlogBB>
    -0.423

> <r_qp_QPPMDCK>
   909.607

> <r_qp_QPlogKp>
    -1.879

> <r_qp_IP(eV)>
     8.659

> <r_qp_EA(eV)>
     1.147

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.149

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.177

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
3.386917

$$$$
EDO_UY_023
                    3D
 Structure written by MMmdl.
 37 40  0  0  1  0            999 V2000
    1.3080    0.3910   -0.1390 C   0  0  0  0  0  0
    0.1530    1.1650    0.0360 C   0  0  0  0  0  0
    0.2520    2.2360    0.2030 H   0  0  0  0  0  0
   -1.1140    0.5720   -0.0200 C   0  0  0  0  0  0
   -1.2310   -0.7980   -0.2400 C   0  0  0  0  0  0
   -0.0800   -1.5640   -0.3890 C   0  0  0  0  0  0
    1.1940   -0.9930   -0.3150 C   0  0  0  0  0  0
    2.4850    1.0880   -0.0590 O   0  0  0  0  0  0
    3.4530    0.7390   -1.0460 C   0  0  0  0  0  0
    4.0750    1.6210   -1.2250 H   0  0  0  0  0  0
    2.9970    0.4550   -2.0010 H   0  0  0  0  0  0
    4.1080   -0.0540   -0.6730 H   0  0  0  0  0  0
    2.2950   -1.7940   -0.4450 O   0  0  0  0  0  0
    2.6940   -2.2900    0.8340 C   0  0  0  0  0  0
    3.5890   -2.9030    0.6900 H   0  0  0  0  0  0
    1.9170   -2.9230    1.2760 H   0  0  0  0  0  0
    2.9510   -1.4710    1.5150 H   0  0  0  0  0  0
   -2.3220    1.3940    0.1490 C   0  0  0  0  0  0
   -2.2510    2.6010    0.3470 O   0  0  0  0  0  0
   -3.5490    0.7270    0.0750 O   0  0  0  0  0  0
   -3.6670   -0.6650   -0.1450 C   0  0  0  0  0  0
   -2.5170   -1.4320   -0.3050 C   0  0  0  0  0  0
   -2.6340   -2.8040   -0.5230 C   0  0  0  0  0  0
   -1.4250   -3.6250   -0.6870 C   0  0  0  0  0  0
   -1.4960   -4.8330   -0.8780 O   0  0  0  0  0  0
   -0.1990   -2.9580   -0.6080 O   0  0  0  0  0  0
   -4.9340   -1.2450   -0.1850 C   0  0  0  0  0  0
   -6.0460   -0.4560   -0.0640 O   0  0  0  0  0  0
   -6.5050   -0.4580    1.2870 C   0  0  0  0  0  0
   -7.3620    0.2180    1.3500 H   0  0  0  0  0  0
   -5.7320   -0.0880    1.9700 H   0  0  0  0  0  0
   -6.8380   -1.4550    1.5950 H   0  0  0  0  0  0
   -5.0450   -2.6180   -0.4230 C   0  0  0  0  0  0
   -6.2860   -3.1860   -0.4910 O   0  0  0  0  0  0
   -6.2020   -4.1280   -0.7150 H   0  0  0  0  0  0
   -3.9000   -3.4030   -0.5860 C   0  0  0  0  0  0
   -3.9830   -4.4730   -0.7610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 26  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
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 36  2  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 27 28  1  0  0  0
 27 33  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
651

> <s_m_entry_name>
CamMedNP_druglike.653

> <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>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   344.277

> <r_qp_dipole>
     3.383

> <r_qp_SASA>
   512.066

> <r_qp_FOSA>
   243.188

> <r_qp_FISA>
   164.348

> <r_qp_PISA>
   104.530

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   919.840

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     8.000

> <r_qp_dip^2/V>
   0.0124450

> <r_qp_ACxDN^.5/SA>
   0.0156230

> <r_qp_glob>
   0.8932660

> <r_qp_QPpolrz>
    29.088

> <r_qp_QPlogPC16>
     9.050

> <r_qp_QPlogPoct>
    15.409

> <r_qp_QPlogPw>
    11.242

> <r_qp_QPlogPo/w>
     0.778

> <r_qp_QPlogS>
    -2.241

> <r_qp_CIQPlogS>
    -3.997

> <r_qp_QPlogHERG>
    -3.758

> <r_qp_QPPCaco>
   273.773

> <r_qp_QPlogBB>
    -1.051

> <r_qp_QPPMDCK>
   121.965

> <r_qp_QPlogKp>
    -3.796

> <r_qp_IP(eV)>
     9.275

> <r_qp_EA(eV)>
     1.589

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.529

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.127

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   122.112

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.3161

$$$$
SO_UY_034
                    3D
 Structure written by MMmdl.
 37 40  0  0  1  0            999 V2000
   -0.6980   -0.2880    0.3330 C   0  0  0  0  0  0
   -1.5780    0.2760   -0.5920 C   0  0  0  0  0  0
   -2.5330   -0.5400   -1.2070 C   0  0  0  0  0  0
   -3.3550   -0.0380   -2.1820 O   0  0  0  0  0  0
   -2.5820   -1.9080   -0.9180 C   0  0  0  0  0  0
   -3.3010   -2.5450   -1.4280 H   0  0  0  0  0  0
   -1.6910   -2.4550    0.0140 C   0  0  0  0  0  0
   -0.7400   -1.6460    0.6340 C   0  0  0  0  0  0
   -1.5440    1.6210   -0.8430 O   0  0  0  0  0  0
    0.2070   -2.1940    1.5650 C   0  0  0  0  0  0
    1.1660   -1.3910    2.1750 C   0  0  0  0  0  0
    1.2210    0.0460    1.8730 C   0  0  0  0  0  0
    2.0620    0.7750    2.3860 O   0  0  0  0  0  0
    0.2710    0.5310    0.9650 O   0  0  0  0  0  0
    0.1720   -3.5520    1.8600 C   0  0  0  0  0  0
    1.0680   -4.1300    2.7640 C   0  0  0  0  0  0
    0.9770   -5.4670    3.0400 O   0  0  0  0  0  0
    0.0380   -5.6870    4.0950 C   0  0  0  0  0  0
    0.0320   -6.7580    4.3180 H   0  0  0  0  0  0
   -0.9750   -5.3980    3.7950 H   0  0  0  0  0  0
    0.3320   -5.1530    5.0060 H   0  0  0  0  0  0
    2.0600   -3.3300    3.3430 C   0  0  0  0  0  0
    3.0120   -3.7520    4.2330 O   0  0  0  0  0  0
    3.6280   -4.9970    3.9120 C   0  0  0  0  0  0
    4.6330   -4.9890    4.3470 H   0  0  0  0  0  0
    3.7370   -5.1460    2.8320 H   0  0  0  0  0  0
    3.0790   -5.8230    4.3710 H   0  0  0  0  0  0
    2.0870   -1.9560    3.0670 C   0  0  0  0  0  0
    2.8440   -1.3340    3.5420 H   0  0  0  0  0  0
   -1.7580   -3.8860    0.3400 C   0  0  0  0  0  0
   -0.8020   -4.3710    1.2380 O   0  0  0  0  0  0
   -2.6210   -4.6130   -0.1400 O   0  0  0  0  0  0
   -0.6940    1.8910   -1.9570 C   0  0  0  0  0  0
   -0.6810    2.9740   -2.1120 H   0  0  0  0  0  0
   -1.0730    1.4240   -2.8720 H   0  0  0  0  0  0
    0.3340    1.5650   -1.7630 H   0  0  0  0  0  0
   -3.9220   -0.6850   -2.6070 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 22  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
 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
 30 31  1  0  0  0
 30 32  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
M  END
> <s_m_entry_id>
652

> <s_m_entry_name>
CamMedNP_druglike.654

> <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>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   344.277

> <r_qp_dipole>
     2.911

> <r_qp_SASA>
   511.499

> <r_qp_FOSA>
   241.989

> <r_qp_FISA>
   163.484

> <r_qp_PISA>
   106.026

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   920.534

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     8.000

> <r_qp_dip^2/V>
   0.0092070

> <r_qp_ACxDN^.5/SA>
   0.0156400

> <r_qp_glob>
   0.8947060

> <r_qp_QPpolrz>
    29.130

> <r_qp_QPlogPC16>
     9.069

> <r_qp_QPlogPoct>
    15.382

> <r_qp_QPlogPw>
    11.245

> <r_qp_QPlogPo/w>
     0.791

> <r_qp_QPlogS>
    -2.232

> <r_qp_CIQPlogS>
    -3.997

> <r_qp_QPlogHERG>
    -3.741

> <r_qp_QPPCaco>
   278.987

> <r_qp_QPlogBB>
    -1.039

> <r_qp_QPPMDCK>
   124.478

> <r_qp_QPlogKp>
    -3.775

> <r_qp_IP(eV)>
     9.264

> <r_qp_EA(eV)>
     1.580

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.526

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.350

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   121.843

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.338872

$$$$
LBS_UY_142
                    3D
 Structure written by MMmdl.
 66 71  0  0  1  0            999 V2000
    1.4230    0.1840   -1.0450 C   0  0  2  0  0  0
    1.5070   -1.1050   -0.1830 C   0  0  0  0  0  0
    1.8690   -0.8950    0.8290 H   0  0  0  0  0  0
    0.5440   -1.6120   -0.0950 H   0  0  0  0  0  0
    2.1800   -1.8460   -0.6270 H   0  0  0  0  0  0
    0.5090    1.2620   -0.3230 C   0  0  2  0  0  0
    0.7530    1.1550    0.7470 H   0  0  0  0  0  0
   -1.1080    1.0000   -0.3730 C   0  0  2  0  0  0
   -1.4580    0.3050    0.9870 C   0  0  0  0  0  0
   -1.2960    0.9920    1.8260 H   0  0  0  0  0  0
   -0.8410   -0.5760    1.1720 H   0  0  0  0  0  0
   -2.4950   -0.0360    1.0400 H   0  0  0  0  0  0
   -1.4860    0.0050   -1.5460 C   0  0  2  0  0  0
   -1.2680   -0.9860   -1.1230 H   0  0  0  0  0  0
   -0.5440    0.1420   -2.7440 C   0  0  0  0  0  0
   -0.5210    1.1570   -3.1440 H   0  0  0  0  0  0
   -0.8560   -0.5230   -3.5570 H   0  0  0  0  0  0
    0.8440   -0.2920   -2.3700 C   0  0  0  0  0  0
    1.4990   -1.0130   -3.1280 O   0  0  0  0  0  0
    2.8300    0.7950   -1.2860 C   0  0  2  0  0  0
    2.9400    2.0780   -2.1440 C   0  0  1  0  0  0
    3.0460    1.7180   -3.6480 C   0  0  0  0  0  0
    3.8800    1.0420   -3.8570 H   0  0  0  0  0  0
    3.1700    2.6120   -4.2670 H   0  0  0  0  0  0
    2.1420    1.2310   -4.0210 H   0  0  0  0  0  0
    1.6620    2.9280   -1.9450 C   0  0  0  0  0  0
    0.9150    2.6920   -2.7090 H   0  0  0  0  0  0
    1.8670    3.9920   -2.0860 H   0  0  0  0  0  0
    1.0310    2.7160   -0.5780 C   0  0  0  0  0  0
    0.2860    3.4920   -0.4110 H   0  0  0  0  0  0
    1.7960    2.9380    0.1810 H   0  0  0  0  0  0
    4.1490    0.0720   -1.0680 C   0  0  2  0  0  0
    4.1510   -1.0040   -0.9680 H   0  0  0  0  0  0
    3.5530    0.8500   -0.0290 O   0  0  0  0  0  0
    5.4220    0.6440   -1.5670 C   0  0  0  0  0  0
    6.4160   -0.0610   -1.6760 O   0  0  0  0  0  0
    5.4190    1.9630   -1.9200 O   0  0  0  0  0  0
    4.2590    2.8160   -1.6940 C   0  0  1  0  0  0
    4.5140    4.1510   -2.3440 C   0  0  0  0  0  0
    4.2310    3.0160   -0.6130 H   0  0  0  0  0  0
    5.1590    4.4120   -3.5900 C   0  0  0  0  0  0
    5.5610    3.6880   -4.2850 H   0  0  0  0  0  0
    5.1800    5.7770   -3.7460 C   0  0  0  0  0  0
    5.5510    6.4380   -4.5160 H   0  0  0  0  0  0
    4.6120    6.3840   -2.6740 O   0  0  0  0  0  0
    4.2270    5.3990   -1.8240 C   0  0  0  0  0  0
    3.7690    5.7370   -0.9050 H   0  0  0  0  0  0
   -2.9860   -0.0980   -2.0140 C   0  0  0  0  0  0
   -3.2920   -1.5820   -2.3390 C   0  0  0  0  0  0
   -3.1460   -2.2160   -1.4560 H   0  0  0  0  0  0
   -2.6650   -1.9660   -3.1500 H   0  0  0  0  0  0
   -4.3420   -1.7080   -2.6280 H   0  0  0  0  0  0
   -3.3590    0.6940   -3.2880 C   0  0  0  0  0  0
   -4.4320    0.6030   -3.4960 H   0  0  0  0  0  0
   -2.8290    0.3330   -4.1750 H   0  0  0  0  0  0
   -3.1600    1.7620   -3.1940 H   0  0  0  0  0  0
   -3.8860    0.1920   -0.9250 O   0  0  0  0  0  0
   -1.9190    2.3360   -0.4110 C   0  0  1  0  0  0
   -1.4680    3.0090    0.3280 H   0  0  0  0  0  0
   -1.7670    2.9560   -1.6840 O   0  0  0  0  0  0
   -2.0680    3.8790   -1.6120 H   0  0  0  0  0  0
   -3.3960    2.3380   -0.0130 C   0  0  0  0  0  0
   -4.3260    1.4620   -0.7950 C   0  0  0  0  0  0
   -5.4520    1.8110   -1.1300 O   0  0  0  0  0  0
   -3.7770    3.3620   -0.1320 H   0  0  0  0  0  0
   -3.5180    2.0820    1.0450 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 20  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 29  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 58  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  1  0  0  0
 13 48  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 32  1  0  0  0
 20 34  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 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  1  0  0  0
 29 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 41  1  0  0  0
 39 46  2  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 48 49  1  0  0  0
 48 53  1  0  0  0
 48 57  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 63  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 62  1  0  0  0
 60 61  1  0  0  0
 62 63  1  0  0  0
 62 65  1  0  0  0
 62 66  1  0  0  0
 63 64  2  0  0  0
M  END
> <s_m_entry_id>
653

> <s_m_entry_name>
CamMedNP_druglike.655

> <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>
4

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   472.534

> <r_qp_dipole>
     5.900

> <r_qp_SASA>
   563.960

> <r_qp_FOSA>
   292.719

> <r_qp_FISA>
   149.681

> <r_qp_PISA>
   121.560

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1212.778

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
    12.200

> <r_qp_dip^2/V>
   0.0286980

> <r_qp_ACxDN^.5/SA>
   0.0216330

> <r_qp_glob>
   0.9752240

> <r_qp_QPpolrz>
    42.900

> <r_qp_QPlogPC16>
    12.030

> <r_qp_QPlogPoct>
    23.165

> <r_qp_QPlogPw>
    16.182

> <r_qp_QPlogPo/w>
     1.032

> <r_qp_QPlogS>
    -2.114

> <r_qp_CIQPlogS>
    -3.989

> <r_qp_QPlogHERG>
    -2.513

> <r_qp_QPPCaco>
   377.120

> <r_qp_QPlogBB>
    -0.546

> <r_qp_QPPMDCK>
   172.415

> <r_qp_QPlogKp>
    -3.754

> <r_qp_IP(eV)>
     9.607

> <r_qp_EA(eV)>
    -0.212

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.414

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.102

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   120.274

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
3

> <i_qp_#in56>
17

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.640061

$$$$
LBS_UY_143
                    3D
 Structure written by MMmdl.
 64 69  0  0  1  0            999 V2000
    1.3710    0.2140   -1.1860 C   0  0  2  0  0  0
    1.4040   -1.1230   -0.4060 C   0  0  0  0  0  0
    1.6450   -0.9730    0.6510 H   0  0  0  0  0  0
    0.4660   -1.6790   -0.4760 H   0  0  0  0  0  0
    2.1530   -1.8060   -0.8230 H   0  0  0  0  0  0
    0.4800    1.3210   -0.4870 C   0  0  2  0  0  0
    0.8400    1.3750    0.5530 H   0  0  0  0  0  0
   -1.0970    0.9650   -0.3560 C   0  0  2  0  0  0
   -1.2880    0.1240    0.9500 C   0  0  0  0  0  0
   -0.9560    0.6840    1.8330 H   0  0  0  0  0  0
   -0.7350   -0.8140    0.9470 H   0  0  0  0  0  0
   -2.3330   -0.1540    1.1200 H   0  0  0  0  0  0
   -1.5780    0.1110   -1.5970 C   0  0  2  0  0  0
   -1.4470   -0.9350   -1.2820 H   0  0  0  0  0  0
   -0.6570    0.2910   -2.8160 C   0  0  0  0  0  0
   -0.6480    1.3280   -3.1550 H   0  0  0  0  0  0
   -1.0060   -0.3140   -3.6590 H   0  0  0  0  0  0
    0.7580   -0.1660   -2.5280 C   0  0  0  0  0  0
    1.3800   -0.8370   -3.3520 O   0  0  0  0  0  0
    2.8090    0.7930   -1.3080 C   0  0  2  0  0  0
    3.0300    2.0390   -2.1850 C   0  0  1  0  0  0
    3.4540    1.6090   -3.6190 C   0  0  0  0  0  0
    4.3630    1.0000   -3.6280 H   0  0  0  0  0  0
    3.6250    2.4780   -4.2620 H   0  0  0  0  0  0
    2.6820    1.0180   -4.1170 H   0  0  0  0  0  0
    1.7020    2.8120   -2.3170 C   0  0  0  0  0  0
    1.1440    2.4360   -3.1800 H   0  0  0  0  0  0
    1.8940    3.8610   -2.5690 H   0  0  0  0  0  0
    0.7840    2.7500   -1.0950 C   0  0  2  0  0  0
   -0.1310    3.2630   -1.3990 H   0  0  0  0  0  0
    1.4000    3.5690   -0.0950 O   0  0  0  0  0  0
    0.8420    3.5630    0.7010 H   0  0  0  0  0  0
    4.1080    0.1290   -0.8550 C   0  0  2  0  0  0
    4.1360   -0.9420   -0.7110 H   0  0  0  0  0  0
    3.3400    0.9140    0.0450 O   0  0  0  0  0  0
    5.4230    0.7450   -1.1590 C   0  0  0  0  0  0
    6.4470    0.0770   -1.1080 O   0  0  0  0  0  0
    5.4260    2.0650   -1.5140 O   0  0  0  0  0  0
    4.2020    2.8640   -1.5330 C   0  0  1  0  0  0
    4.5040    4.1870   -2.1860 C   0  0  0  0  0  0
    3.9770    3.0960   -0.4840 H   0  0  0  0  0  0
    5.3750    4.4490   -3.2850 C   0  0  0  0  0  0
    5.9570    3.7310   -3.8450 H   0  0  0  0  0  0
    5.3410    5.8060   -3.5000 C   0  0  0  0  0  0
    5.8230    6.4650   -4.2080 H   0  0  0  0  0  0
    4.5220    6.4080   -2.6020 O   0  0  0  0  0  0
    4.0300    5.4280   -1.8030 C   0  0  0  0  0  0
    3.3620    5.7580   -1.0200 H   0  0  0  0  0  0
   -3.0820    0.2150   -2.0180 C   0  0  0  0  0  0
   -3.5040   -1.0850   -2.7480 C   0  0  0  0  0  0
   -3.3390   -1.9620   -2.1120 H   0  0  0  0  0  0
   -2.9730   -1.2360   -3.6910 H   0  0  0  0  0  0
   -4.5790   -1.0710   -2.9680 H   0  0  0  0  0  0
   -3.4160    1.3780   -2.9770 C   0  0  0  0  0  0
   -4.5010    1.5050   -3.0710 H   0  0  0  0  0  0
   -3.0120    1.2050   -3.9800 H   0  0  0  0  0  0
   -3.0140    2.3350   -2.6350 H   0  0  0  0  0  0
   -3.9550    0.2130   -0.8600 O   0  0  0  0  0  0
   -1.9370    2.2110   -0.0650 C   0  0  0  0  0  0
   -1.3950    3.1000    0.2520 H   0  0  0  0  0  0
   -3.2650    2.3500    0.0080 C   0  0  0  0  0  0
   -3.6740    3.3070    0.3220 H   0  0  0  0  0  0
   -4.2880    1.3170   -0.1550 C   0  0  0  0  0  0
   -5.3840    1.4460    0.3760 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 20  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 29  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 59  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  1  0  0  0
 13 49  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 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  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 42  1  0  0  0
 40 47  2  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 49 58  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 63  1  0  0  0
 59 60  1  0  0  0
 59 61  2  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 63 64  2  0  0  0
M  END
> <s_m_entry_id>
654

> <s_m_entry_name>
CamMedNP_druglike.656

> <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>
4

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   470.518

> <r_qp_dipole>
     5.243

> <r_qp_SASA>
   592.744

> <r_qp_FOSA>
   311.374

> <r_qp_FISA>
   159.644

> <r_qp_PISA>
   121.725

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1235.332

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
    12.200

> <r_qp_dip^2/V>
   0.0222550

> <r_qp_ACxDN^.5/SA>
   0.0205820

> <r_qp_glob>
   0.9393350

> <r_qp_QPpolrz>
    43.804

> <r_qp_QPlogPC16>
    12.113

> <r_qp_QPlogPoct>
    23.349

> <r_qp_QPlogPw>
    16.320

> <r_qp_QPlogPo/w>
     1.064

> <r_qp_QPlogS>
    -2.555

> <r_qp_CIQPlogS>
    -4.078

> <r_qp_QPlogHERG>
    -3.094

> <r_qp_QPPCaco>
   303.385

> <r_qp_QPlogBB>
    -0.703

> <r_qp_QPPMDCK>
   136.285

> <r_qp_QPlogKp>
    -3.937

> <r_qp_IP(eV)>
     9.498

> <r_qp_EA(eV)>
     0.614

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.394

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.597

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   128.048

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
3

> <i_qp_#in56>
17

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.151661

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    1.2300    0.5870   -0.1100 C   0  0  0  0  0  0
   -0.0180    1.1090    0.2770 C   0  0  0  0  0  0
   -0.1150    2.1540    0.5680 H   0  0  0  0  0  0
   -1.1680    0.3200    0.2840 C   0  0  0  0  0  0
   -2.1030    0.7880    0.5740 H   0  0  0  0  0  0
   -1.0890   -1.0210   -0.0720 C   0  0  0  0  0  0
   -2.1660   -1.8710   -0.1200 O   0  0  0  0  0  0
   -3.4520   -1.3340    0.1600 C   0  0  0  0  0  0
   -4.1820   -2.1400    0.0450 H   0  0  0  0  0  0
   -3.7140   -0.5430   -0.5510 H   0  0  0  0  0  0
   -3.5110   -0.9750    1.1930 H   0  0  0  0  0  0
    0.1680   -1.5700   -0.4180 C   0  0  0  0  0  0
    0.2200   -2.9130   -0.7300 O   0  0  0  0  0  0
    0.1050   -3.7200    0.4460 C   0  0  0  0  0  0
    0.5420   -4.6980    0.2200 H   0  0  0  0  0  0
   -0.9440   -3.8800    0.7110 H   0  0  0  0  0  0
    0.6530   -3.2950    1.2950 H   0  0  0  0  0  0
    1.3380   -0.7640   -0.4910 C   0  0  0  0  0  0
    2.6290   -1.2330   -0.9240 N   0  0  0  0  0  0
    2.8050   -2.5960   -1.4050 C   0  0  0  0  0  0
    2.1010   -2.8010   -2.2170 H   0  0  0  0  0  0
    2.6840   -3.2950   -0.5730 H   0  0  0  0  0  0
    3.8060   -2.7590   -1.8150 H   0  0  0  0  0  0
    3.7680   -0.4160   -0.9110 C   0  0  0  0  0  0
    4.8910   -0.8320   -1.1910 O   0  0  0  0  0  0
    3.6040    1.0080   -0.5320 C   0  0  0  0  0  0
    2.4160    1.4580   -0.1170 C   0  0  0  0  0  0
    4.8230    1.8940   -0.6010 C   0  0  1  0  0  0
    5.3910    1.8070   -1.9300 O   0  0  0  0  0  0
    5.5450    1.5570    0.1540 H   0  0  0  0  0  0
    4.4560    3.3750   -0.3730 C   0  0  2  0  0  0
    4.0930    3.7870   -1.3250 H   0  0  0  0  0  0
    5.6300    4.1130   -0.0210 O   0  0  0  0  0  0
    5.4680    5.0530   -0.2110 H   0  0  0  0  0  0
    3.3620    3.5160    0.7040 C   0  0  0  0  0  0
    2.8750    4.9740    0.7680 C   0  0  0  0  0  0
    2.0340    5.0730    1.4640 H   0  0  0  0  0  0
    2.5030    5.3020   -0.2100 H   0  0  0  0  0  0
    3.6660    5.6600    1.0870 H   0  0  0  0  0  0
    3.8340    3.1130    2.1120 C   0  0  0  0  0  0
    4.1580    2.0680    2.1520 H   0  0  0  0  0  0
    3.0120    3.2010    2.8320 H   0  0  0  0  0  0
    4.6620    3.7400    2.4570 H   0  0  0  0  0  0
    2.2020    2.7390    0.3510 O   0  0  0  0  0  0
    6.7480    1.7270   -2.0190 C   0  0  0  0  0  0
    7.1450    1.6120   -3.4600 C   0  0  0  0  0  0
    8.2350    1.5550   -3.5320 H   0  0  0  0  0  0
    6.8070    2.4940   -4.0090 H   0  0  0  0  0  0
    6.7190    0.7020   -3.8900 H   0  0  0  0  0  0
    7.5420    1.7410   -1.0910 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 27  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 18  2  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
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 44  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 29 45  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 35  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 45 46  1  0  0  0
 45 50  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
M  END
> <s_m_entry_id>
655

> <s_m_entry_name>
CamMedNP_druglike.657

> <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>
-1

> <r_qp_mol_MW>
   377.393

> <r_qp_dipole>
     8.569

> <r_qp_SASA>
   615.295

> <r_qp_FOSA>
   457.849

> <r_qp_FISA>
    86.601

> <r_qp_PISA>
    70.845

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1134.777

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     8.950

> <r_qp_dip^2/V>
   0.0647050

> <r_qp_ACxDN^.5/SA>
   0.0145460

> <r_qp_glob>
   0.8551100

> <r_qp_QPpolrz>
    37.368

> <r_qp_QPlogPC16>
    10.121

> <r_qp_QPlogPoct>
    19.048

> <r_qp_QPlogPw>
    11.669

> <r_qp_QPlogPo/w>
     2.169

> <r_qp_QPlogS>
    -3.592

> <r_qp_CIQPlogS>
    -3.957

> <r_qp_QPlogHERG>
    -4.214

> <r_qp_QPPCaco>
  1495.071

> <r_qp_QPlogBB>
    -0.467

> <r_qp_QPPMDCK>
   764.080

> <r_qp_QPlogKp>
    -2.482

> <r_qp_IP(eV)>
     8.830

> <r_qp_EA(eV)>
     0.721

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.205

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.464

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.203

> <i_qp_#NandO>
8

> <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>
27

> <r_qp_Jm>
0.318285

$$$$
PTA_UDS_247_1
                    3D
 Structure written by MMmdl.
 48 53  0  0  1  0            999 V2000
    0.7620    0.9050    1.0200 C   0  0  2  0  0  0
   -0.6180    1.0720    1.6860 C   0  0  0  0  0  0
   -1.7420    0.4370    0.8480 C   0  0  1  0  0  0
   -2.6590    1.0330    0.8840 H   0  0  0  0  0  0
   -1.3190    0.0950   -0.5680 C   0  0  0  0  0  0
   -0.3610   -1.0500   -0.2510 C   0  0  1  0  0  0
    0.9600   -0.5130    0.3720 C   0  0  1  0  0  0
   -0.8140    2.1450    1.7970 H   0  0  0  0  0  0
   -0.6350    0.6290    2.6880 H   0  0  0  0  0  0
   -2.1770   -0.2790   -1.1420 H   0  0  0  0  0  0
   -0.8800    0.9240   -1.1280 H   0  0  0  0  0  0
   -0.1900   -1.6750   -1.1330 H   0  0  0  0  0  0
    2.0310   -0.3610   -0.7380 C   0  0  0  0  0  0
    3.2930    0.2870   -0.1540 C   0  0  0  0  0  0
    3.1710    0.3890    1.3830 C   0  0  2  0  0  0
    2.0310    1.3300    1.8530 C   0  0  2  0  0  0
    1.7770    1.1860    3.3860 C   0  0  0  0  0  0
    2.9270    1.5480    4.1340 O   0  0  0  0  0  0
    2.7410    1.3490    5.0690 H   0  0  0  0  0  0
    1.4990    0.1650    3.6620 H   0  0  0  0  0  0
    0.9700    1.8520    3.7100 H   0  0  0  0  0  0
    0.7230    1.5980    0.1660 H   0  0  0  0  0  0
    1.6560    0.2470   -1.5710 H   0  0  0  0  0  0
    2.2870   -1.3430   -1.1580 H   0  0  0  0  0  0
    3.4580    1.2620   -0.6210 H   0  0  0  0  0  0
    4.1590   -0.3320   -0.4260 H   0  0  0  0  0  0
   -1.2660   -1.7870    0.7180 C   0  0  0  0  0  0
   -2.0150   -0.8630    1.4020 O   0  0  0  0  0  0
   -1.3790   -2.9940    0.8410 O   0  0  0  0  0  0
    4.5240    0.7770    1.9720 C   0  0  0  0  0  0
    5.3630   -0.0460    2.3260 O   0  0  0  0  0  0
    4.7760    2.1050    2.0580 O   0  0  0  0  0  0
    3.9210    3.0900    1.4500 C   0  0  2  0  0  0
    4.1940    3.0930    0.3860 H   0  0  0  0  0  0
    4.2530    4.4520    1.9790 C   0  0  0  0  0  0
    2.4100    2.8060    1.5650 C   0  0  0  0  0  0
    1.9570    3.1620    0.6300 H   0  0  0  0  0  0
    1.9500    3.4520    2.3270 H   0  0  0  0  0  0
    4.3580    5.6680    1.2440 C   0  0  0  0  0  0
    4.2230    5.8090    0.1810 H   0  0  0  0  0  0
    4.6650    6.6490    2.1560 C   0  0  0  0  0  0
    4.8410    7.7130    2.0820 H   0  0  0  0  0  0
    4.7570    6.1260    3.4040 O   0  0  0  0  0  0
    4.5110    4.7970    3.2910 C   0  0  0  0  0  0
    4.5510    4.2330    4.2130 H   0  0  0  0  0  0
    1.6340   -1.4390    1.3910 C   0  0  0  0  0  0
    2.8280   -0.9440    1.8360 O   0  0  0  0  0  0
    1.2070   -2.5150    1.7740 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 16  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 28  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  6 27  1  0  0  0
  7 13  1  0  0  0
  7 46  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 35 39  1  0  0  0
 35 44  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
M  END
> <s_m_entry_id>
656

> <s_m_entry_name>
CamMedNP_druglike.658

> <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>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   388.373

> <r_qp_dipole>
    12.742

> <r_qp_SASA>
   505.321

> <r_qp_FOSA>
   218.370

> <r_qp_FISA>
   155.121

> <r_qp_PISA>
   131.831

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   983.282

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
    11.200

> <r_qp_dip^2/V>
   0.1651310

> <r_qp_ACxDN^.5/SA>
   0.0221640

> <r_qp_glob>
   0.9463450

> <r_qp_QPpolrz>
    33.172

> <r_qp_QPlogPC16>
    10.072

> <r_qp_QPlogPoct>
    20.896

> <r_qp_QPlogPw>
    14.942

> <r_qp_QPlogPo/w>
     0.020

> <r_qp_QPlogS>
    -1.417

> <r_qp_CIQPlogS>
    -3.229

> <r_qp_QPlogHERG>
    -3.029

> <r_qp_QPPCaco>
   334.881

> <r_qp_QPlogBB>
    -0.712

> <r_qp_QPPMDCK>
   151.640

> <r_qp_QPlogKp>
    -3.722

> <r_qp_IP(eV)>
     9.629

> <r_qp_EA(eV)>
    -0.266

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.832

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    72.252

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   126.098

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
2.820043

$$$$
SNG_UY_043_1
                    3D
 Structure written by MMmdl.
 67 69  0  0  1  0            999 V2000
    1.3170    0.9600    0.4140 C   0  0  0  0  0  0
    0.2500    1.8130    0.1020 C   0  0  0  0  0  0
    0.4590    2.8710   -0.0340 H   0  0  0  0  0  0
   -1.0460    1.3060   -0.0170 C   0  0  0  0  0  0
   -2.1510    2.0720   -0.2750 O   0  0  0  0  0  0
   -1.9810    3.4810   -0.3610 C   0  0  0  0  0  0
   -2.9660    3.9260   -0.5310 H   0  0  0  0  0  0
   -1.3450    3.7490   -1.2110 H   0  0  0  0  0  0
   -1.5880    3.8910    0.5750 H   0  0  0  0  0  0
   -1.2500   -0.0750    0.1530 C   0  0  0  0  0  0
   -2.4980   -0.6520    0.0820 O   0  0  0  0  0  0
   -3.1330   -0.4560   -1.1800 C   0  0  0  0  0  0
   -3.7310   -1.3470   -1.3920 H   0  0  0  0  0  0
   -2.4190   -0.3300   -2.0030 H   0  0  0  0  0  0
   -3.8160    0.3970   -1.1300 H   0  0  0  0  0  0
   -0.1740   -0.9220    0.4860 C   0  0  0  0  0  0
   -0.4300   -2.2500    0.7190 O   0  0  0  0  0  0
   -0.2960   -3.0120   -0.4800 C   0  0  0  0  0  0
   -0.4920   -4.0600   -0.2340 H   0  0  0  0  0  0
    0.7200   -2.9440   -0.8840 H   0  0  0  0  0  0
   -1.0240   -2.6990   -1.2350 H   0  0  0  0  0  0
    1.1140   -0.3980    0.6290 C   0  0  0  0  0  0
    2.2730   -1.2100    1.0430 C   0  0  0  0  0  0
    2.1060   -2.2150    1.7200 O   0  0  0  0  0  0
    3.6390   -0.7600    0.6710 C   0  0  0  0  0  0
    3.8210    0.6070    0.4160 C   0  0  0  0  0  0
    2.6680    1.5190    0.5500 C   0  0  0  0  0  0
    2.7920    2.7140    0.7900 O   0  0  0  0  0  0
    4.7300   -1.6540    0.5700 C   0  0  0  0  0  0
    4.5900   -3.1590    0.7520 C   0  0  0  0  0  0
    4.8150   -3.6070    2.1720 C   0  0  0  0  0  0
    4.2150   -3.0660    2.9050 H   0  0  0  0  0  0
    5.6250   -4.5840    2.6270 C   0  0  0  0  0  0
    5.7040   -4.8800    4.1020 C   0  0  0  0  0  0
    5.0570   -4.2250    4.6960 H   0  0  0  0  0  0
    6.7300   -4.7450    4.4600 H   0  0  0  0  0  0
    5.3990   -5.9130    4.2980 H   0  0  0  0  0  0
    6.4940   -5.4670    1.7760 C   0  0  0  0  0  0
    6.4410   -5.2400    0.7090 H   0  0  0  0  0  0
    6.1980   -6.5140    1.9000 H   0  0  0  0  0  0
    7.5410   -5.3690    2.0790 H   0  0  0  0  0  0
    5.2660   -3.6590    0.0510 H   0  0  0  0  0  0
    3.6000   -3.4900    0.4180 H   0  0  0  0  0  0
    6.0040   -1.1190    0.2520 C   0  0  0  0  0  0
    7.0650   -1.9890    0.1430 O   0  0  0  0  0  0
    7.8440   -2.0060    1.3420 C   0  0  0  0  0  0
    8.6730   -1.3000    1.2560 H   0  0  0  0  0  0
    8.2730   -3.0060    1.4500 H   0  0  0  0  0  0
    7.2580   -1.7820    2.2420 H   0  0  0  0  0  0
    6.1920    0.2410   -0.0620 C   0  0  0  0  0  0
    7.5320    0.7580   -0.5560 C   0  0  0  0  0  0
    8.2430    1.5990    0.4730 C   0  0  0  0  0  0
    8.3560    1.1160    1.4440 H   0  0  0  0  0  0
    8.7460    2.8420    0.3320 C   0  0  0  0  0  0
    9.4220    3.5270    1.4920 C   0  0  0  0  0  0
    9.4290    2.9090    2.3960 H   0  0  0  0  0  0
    8.9050    4.4610    1.7330 H   0  0  0  0  0  0
   10.4630    3.7590    1.2410 H   0  0  0  0  0  0
    8.7140    3.6610   -0.9290 C   0  0  0  0  0  0
    8.2780    3.1380   -1.7820 H   0  0  0  0  0  0
    9.7320    3.9490   -1.2160 H   0  0  0  0  0  0
    8.1310    4.5740   -0.7680 H   0  0  0  0  0  0
    7.3560    1.2950   -1.4930 H   0  0  0  0  0  0
    8.1930   -0.0710   -0.8330 H   0  0  0  0  0  0
    5.0800    1.0930    0.0340 C   0  0  0  0  0  0
    5.1990    2.4110   -0.3200 O   0  0  0  0  0  0
    6.0640    2.7450   -0.0310 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 27  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 22  2  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
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 44  2  0  0  0
 30 31  1  0  0  0
 30 42  1  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 44 45  1  0  0  0
 44 50  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 65  2  0  0  0
 51 52  1  0  0  0
 51 63  1  0  0  0
 51 64  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
 54 59  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
 65 66  1  0  0  0
 66 67  1  0  0  0
M  END
> <s_m_entry_id>
657

> <s_m_entry_name>
CamMedNP_druglike.659

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   480.557

> <r_qp_dipole>
     5.753

> <r_qp_SASA>
   757.836

> <r_qp_FOSA>
   620.970

> <r_qp_FISA>
    71.518

> <r_qp_PISA>
    65.348

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1459.332

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0226800

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8210300

> <r_qp_QPpolrz>
    47.094

> <r_qp_QPlogPC16>
    12.686

> <r_qp_QPlogPoct>
    18.977

> <r_qp_QPlogPw>
     7.137

> <r_qp_QPlogPo/w>
     5.110

> <r_qp_QPlogS>
    -5.579

> <r_qp_CIQPlogS>
    -6.987

> <r_qp_QPlogHERG>
    -4.740

> <r_qp_QPPCaco>
  2078.242

> <r_qp_QPlogBB>
    -0.686

> <r_qp_QPPMDCK>
  1090.792

> <r_qp_QPlogKp>
    -1.743

> <r_qp_IP(eV)>
     9.338

> <r_qp_EA(eV)>
     1.236

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     0.667

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.952

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.022896

$$$$
ABD_UD_008
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    1.6130    1.0160    0.1150 C   0  0  0  0  0  0
    2.9420    1.6550    0.1950 C   0  0  0  0  0  0
    0.6040    1.5840   -0.6830 C   0  0  0  0  0  0
    0.8100    2.4970   -1.2400 H   0  0  0  0  0  0
   -0.6690    1.0020   -0.8020 C   0  0  0  0  0  0
   -1.4960    1.7090   -1.6320 O   0  0  0  0  0  0
   -2.8040    1.2110   -1.8700 C   0  0  0  0  0  0
   -2.7750    0.2310   -2.3560 H   0  0  0  0  0  0
   -3.2970    1.9000   -2.5630 H   0  0  0  0  0  0
   -3.3980    1.1990   -0.9510 H   0  0  0  0  0  0
   -0.9370   -0.1780   -0.1010 C   0  0  0  0  0  0
   -2.1520   -0.7980   -0.1860 O   0  0  0  0  0  0
   -2.1370   -1.6220    0.3290 H   0  0  0  0  0  0
    0.0440   -0.7540    0.7130 C   0  0  0  0  0  0
   -0.1480   -1.6760    1.2540 H   0  0  0  0  0  0
    1.2970   -0.1460    0.8340 C   0  0  0  0  0  0
    2.2510   -0.7400    1.6260 O   0  0  0  0  0  0
    1.9870   -0.4880    3.0060 C   0  0  0  0  0  0
    2.8520   -0.8340    3.5800 H   0  0  0  0  0  0
    1.1100   -1.0480    3.3460 H   0  0  0  0  0  0
    1.8560    0.5820    3.2030 H   0  0  0  0  0  0
    4.1180    1.0860   -0.3660 C   0  0  0  0  0  0
    4.0200   -0.1430   -1.0900 N   0  0  0  0  0  0
    4.7010   -1.3220   -0.5840 C   0  0  0  0  0  0
    5.4510   -1.6460   -1.3120 H   0  0  0  0  0  0
    3.9700   -2.1300   -0.4750 H   0  0  0  0  0  0
    5.1690   -1.1360    0.3870 H   0  0  0  0  0  0
    5.3900    1.7180   -0.1940 C   0  0  0  0  0  0
    5.4560    2.9210    0.5770 C   0  0  0  0  0  0
    4.2890    3.4640    1.1200 C   0  0  0  0  0  0
    4.3250    4.3820    1.7060 H   0  0  0  0  0  0
    3.0550    2.8490    0.9250 C   0  0  0  0  0  0
    2.1710    3.2980    1.3760 H   0  0  0  0  0  0
    6.5960    1.2490   -0.7780 C   0  0  0  0  0  0
    6.6180    0.3750   -1.4190 H   0  0  0  0  0  0
    7.7760    1.9250   -0.5490 C   0  0  0  0  0  0
    7.8190    3.0560    0.2190 C   0  0  0  0  0  0
    6.6810    3.5800    0.7880 C   0  0  0  0  0  0
    6.7460    4.4890    1.3780 H   0  0  0  0  0  0
    3.2620   -0.2440   -2.2450 C   0  0  0  0  0  0
    2.8180    0.7170   -2.5530 H   0  0  0  0  0  0
    3.0950   -1.2600   -2.9100 O   0  0  0  0  0  0
    8.9980    1.5800   -1.0360 O   0  0  0  0  0  0
    9.8180    2.6280   -0.4770 C   0  0  0  0  0  0
   10.3040    3.1690   -1.2970 H   0  0  0  0  0  0
   10.5920    2.1710    0.1500 H   0  0  0  0  0  0
    9.0730    3.5710    0.3210 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 16  1  0  0  0
  2 22  2  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5 11  2  0  0  0
  6  7  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 14  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 16 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
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 28 29  2  0  0  0
 28 34  1  0  0  0
 29 30  1  0  0  0
 29 38  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  2  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
M  END
> <s_m_entry_id>
658

> <s_m_entry_name>
CamMedNP_druglike.660

> <i_qp_#stars>
0

> <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>
0

> <r_qp_mol_MW>
   381.384

> <r_qp_dipole>
     5.787

> <r_qp_SASA>
   581.906

> <r_qp_FOSA>
   300.838

> <r_qp_FISA>
    90.136

> <r_qp_PISA>
   190.932

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.645

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0307620

> <r_qp_ACxDN^.5/SA>
   0.0116000

> <r_qp_glob>
   0.8795010

> <r_qp_QPpolrz>
    36.026

> <r_qp_QPlogPC16>
    10.634

> <r_qp_QPlogPoct>
    17.171

> <r_qp_QPlogPw>
    10.042

> <r_qp_QPlogPo/w>
     2.925

> <r_qp_QPlogS>
    -3.654

> <r_qp_CIQPlogS>
    -5.344

> <r_qp_QPlogHERG>
    -4.392

> <r_qp_QPPCaco>
  1384.028

> <r_qp_QPlogBB>
    -0.515

> <r_qp_QPPMDCK>
   702.928

> <r_qp_QPlogKp>
    -2.028

> <r_qp_IP(eV)>
     8.574

> <r_qp_EA(eV)>
     1.026

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.079

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.014

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.793191

$$$$
BNG_UY_020
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.0420    0.7460   -0.3340 C   0  0  0  0  0  0
   -0.1240    1.3550    0.1660 C   0  0  0  0  0  0
   -0.2700    2.7240    0.0710 O   0  0  0  0  0  0
    0.0200    3.3340    1.3380 C   0  0  0  0  0  0
    0.2260    4.8280    1.0940 C   0  0  0  0  0  0
    0.5550    5.6330    2.3710 C   0  0  2  0  0  0
    0.6220    7.1180    1.9920 C   0  0  0  0  0  0
    1.1050    7.5220    0.9380 O   0  0  0  0  0  0
    1.9200    5.2140    2.9320 C   0  0  0  0  0  0
    2.3070    5.9520    3.6410 H   0  0  0  0  0  0
    2.6690    5.1320    2.1360 H   0  0  0  0  0  0
    1.8610    4.2580    3.4620 H   0  0  0  0  0  0
   -0.4950    5.3410    3.2860 O   0  0  0  0  0  0
   -0.7160    6.2010    4.4150 C   0  0  0  0  0  0
    0.0990    5.7010    5.6140 C   0  0  0  0  0  0
    0.0130    4.6130    5.7160 H   0  0  0  0  0  0
   -0.2320    6.1620    6.5510 H   0  0  0  0  0  0
    1.1640    5.9250    5.5080 H   0  0  0  0  0  0
   -2.2130    6.0120    4.7250 C   0  0  0  0  0  0
   -2.8310    6.3510    3.8850 H   0  0  0  0  0  0
   -2.5310    6.5510    5.6240 H   0  0  0  0  0  0
   -2.4470    4.9500    4.8690 H   0  0  0  0  0  0
   -0.6940    5.2230    0.6400 H   0  0  0  0  0  0
    1.0050    4.9660    0.3320 H   0  0  0  0  0  0
    0.9250    2.8960    1.7770 H   0  0  0  0  0  0
   -0.8240    3.1700    2.0180 H   0  0  0  0  0  0
   -1.1540    0.5520    0.7020 C   0  0  0  0  0  0
   -0.9530   -0.8230    0.7620 C   0  0  0  0  0  0
    0.1940   -1.4690    0.3140 C   0  0  0  0  0  0
    0.3090   -2.5430    0.3820 H   0  0  0  0  0  0
    1.1760   -0.6410   -0.2380 C   0  0  0  0  0  0
    2.3430   -1.2870   -0.7070 O   0  0  0  0  0  0
    3.3920   -0.5680   -1.2770 C   0  0  0  0  0  0
    4.4120   -1.1140   -1.6790 O   0  0  0  0  0  0
    3.2220    0.8870   -1.3810 C   0  0  0  0  0  0
    4.0390    1.4330   -1.8380 H   0  0  0  0  0  0
    2.1270    1.5060   -0.9430 C   0  0  0  0  0  0
    2.0240    2.5830   -1.0380 H   0  0  0  0  0  0
   -2.4500    0.7730    1.2440 C   0  0  0  0  0  0
   -2.9600    1.7190    1.3560 H   0  0  0  0  0  0
   -2.9400   -0.4620    1.6010 C   0  0  0  0  0  0
   -3.8640   -0.8020    2.0450 H   0  0  0  0  0  0
   -2.0360   -1.4350    1.3150 O   0  0  0  0  0  0
    0.1530    8.0910    2.9860 C   0  0  0  0  0  0
    0.3270    9.1400    2.7840 H   0  0  0  0  0  0
   -0.4270    7.6630    4.1070 C   0  0  0  0  0  0
   -0.7920    8.6180    5.0470 O   0  0  0  0  0  0
   -1.1330    8.1860    5.8480 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 44  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
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 46  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 27 28  2  0  0  0
 27 39  1  0  0  0
 28 29  1  0  0  0
 28 43  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
659

> <s_m_entry_name>
CamMedNP_druglike.661

> <i_qp_#stars>
0

> <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>
   384.385

> <r_qp_dipole>
    10.788

> <r_qp_SASA>
   605.543

> <r_qp_FOSA>
   199.227

> <r_qp_FISA>
   154.611

> <r_qp_PISA>
   251.705

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.923

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.1036470

> <r_qp_ACxDN^.5/SA>
   0.0119730

> <r_qp_glob>
   0.8628190

> <r_qp_QPpolrz>
    37.979

> <r_qp_QPlogPC16>
    11.783

> <r_qp_QPlogPoct>
    19.499

> <r_qp_QPlogPw>
    11.443

> <r_qp_QPlogPo/w>
     2.546

> <r_qp_QPlogS>
    -3.877

> <r_qp_CIQPlogS>
    -5.139

> <r_qp_QPlogHERG>
    -4.952

> <r_qp_QPPCaco>
   338.625

> <r_qp_QPlogBB>
    -1.122

> <r_qp_QPPMDCK>
   153.473

> <r_qp_QPlogKp>
    -3.002

> <r_qp_IP(eV)>
     9.153

> <r_qp_EA(eV)>
     1.080

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.061

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.131

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.504

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.050719

$$$$
BNG_UY_020_1
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.0420    0.7460   -0.3340 C   0  0  0  0  0  0
   -0.1240    1.3550    0.1660 C   0  0  0  0  0  0
   -0.2700    2.7240    0.0710 O   0  0  0  0  0  0
    0.0200    3.3340    1.3380 C   0  0  0  0  0  0
    0.2260    4.8280    1.0940 C   0  0  0  0  0  0
    0.5550    5.6330    2.3710 C   0  0  2  0  0  0
    0.6220    7.1180    1.9920 C   0  0  0  0  0  0
    1.1050    7.5220    0.9380 O   0  0  0  0  0  0
    1.9200    5.2140    2.9320 C   0  0  0  0  0  0
    2.3070    5.9520    3.6410 H   0  0  0  0  0  0
    2.6690    5.1320    2.1360 H   0  0  0  0  0  0
    1.8610    4.2580    3.4620 H   0  0  0  0  0  0
   -0.4950    5.3410    3.2860 O   0  0  0  0  0  0
   -0.7160    6.2010    4.4150 C   0  0  0  0  0  0
    0.0990    5.7010    5.6140 C   0  0  0  0  0  0
    0.0130    4.6130    5.7160 H   0  0  0  0  0  0
   -0.2320    6.1620    6.5510 H   0  0  0  0  0  0
    1.1640    5.9250    5.5080 H   0  0  0  0  0  0
   -2.2130    6.0120    4.7250 C   0  0  0  0  0  0
   -2.8310    6.3510    3.8850 H   0  0  0  0  0  0
   -2.5310    6.5510    5.6240 H   0  0  0  0  0  0
   -2.4470    4.9500    4.8690 H   0  0  0  0  0  0
   -0.6940    5.2230    0.6400 H   0  0  0  0  0  0
    1.0050    4.9660    0.3320 H   0  0  0  0  0  0
    0.9250    2.8960    1.7770 H   0  0  0  0  0  0
   -0.8240    3.1700    2.0180 H   0  0  0  0  0  0
   -1.1540    0.5520    0.7020 C   0  0  0  0  0  0
   -0.9530   -0.8230    0.7620 C   0  0  0  0  0  0
    0.1940   -1.4690    0.3140 C   0  0  0  0  0  0
    0.3090   -2.5430    0.3820 H   0  0  0  0  0  0
    1.1760   -0.6410   -0.2380 C   0  0  0  0  0  0
    2.3430   -1.2870   -0.7070 O   0  0  0  0  0  0
    3.3920   -0.5680   -1.2770 C   0  0  0  0  0  0
    4.4120   -1.1140   -1.6790 O   0  0  0  0  0  0
    3.2220    0.8870   -1.3810 C   0  0  0  0  0  0
    4.0390    1.4330   -1.8380 H   0  0  0  0  0  0
    2.1270    1.5060   -0.9430 C   0  0  0  0  0  0
    2.0240    2.5830   -1.0380 H   0  0  0  0  0  0
   -2.4500    0.7730    1.2440 C   0  0  0  0  0  0
   -2.9600    1.7190    1.3560 H   0  0  0  0  0  0
   -2.9400   -0.4620    1.6010 C   0  0  0  0  0  0
   -3.8640   -0.8020    2.0450 H   0  0  0  0  0  0
   -2.0360   -1.4350    1.3150 O   0  0  0  0  0  0
    0.1530    8.0910    2.9860 C   0  0  0  0  0  0
    0.3270    9.1400    2.7840 H   0  0  0  0  0  0
   -0.4270    7.6630    4.1070 C   0  0  0  0  0  0
   -0.7920    8.6180    5.0470 O   0  0  0  0  0  0
   -1.1330    8.1860    5.8480 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 44  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
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 46  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 27 28  2  0  0  0
 27 39  1  0  0  0
 28 29  1  0  0  0
 28 43  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
660

> <s_m_entry_name>
CamMedNP_druglike.662

> <i_qp_#stars>
0

> <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>
   384.385

> <r_qp_dipole>
    10.788

> <r_qp_SASA>
   605.543

> <r_qp_FOSA>
   199.227

> <r_qp_FISA>
   154.611

> <r_qp_PISA>
   251.705

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.923

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.1036470

> <r_qp_ACxDN^.5/SA>
   0.0119730

> <r_qp_glob>
   0.8628190

> <r_qp_QPpolrz>
    37.979

> <r_qp_QPlogPC16>
    11.783

> <r_qp_QPlogPoct>
    19.499

> <r_qp_QPlogPw>
    11.443

> <r_qp_QPlogPo/w>
     2.546

> <r_qp_QPlogS>
    -3.877

> <r_qp_CIQPlogS>
    -5.139

> <r_qp_QPlogHERG>
    -4.952

> <r_qp_QPPCaco>
   338.625

> <r_qp_QPlogBB>
    -1.122

> <r_qp_QPPMDCK>
   153.473

> <r_qp_QPlogKp>
    -3.002

> <r_qp_IP(eV)>
     9.153

> <r_qp_EA(eV)>
     1.080

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.061

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.131

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.504

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.050719

$$$$
BNG_UY_021
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.0920    0.8150   -0.4960 C   0  0  0  0  0  0
   -0.1340    1.3950   -0.1180 C   0  0  0  0  0  0
   -0.2520    2.7670   -0.0540 O   0  0  0  0  0  0
   -0.0920    3.2120    1.3040 C   0  0  0  0  0  0
    0.0900    4.7310    1.2720 C   0  0  0  0  0  0
    0.3190    5.3740    2.6640 C   0  0  2  0  0  0
    0.3430    6.8910    2.5160 C   0  0  0  0  0  0
    1.2400    7.3720    1.5750 O   0  0  0  0  0  0
    1.1790    8.3440    1.5380 H   0  0  0  0  0  0
    1.6440    4.8760    3.2630 C   0  0  0  0  0  0
    1.9700    5.4940    4.1040 H   0  0  0  0  0  0
    2.4530    4.9000    2.5250 H   0  0  0  0  0  0
    1.5500    3.8540    3.6460 H   0  0  0  0  0  0
   -0.7830    4.9150    3.4620 O   0  0  0  0  0  0
   -1.2240    5.6960    4.5660 C   0  0  0  0  0  0
   -0.3280    5.4950    5.7910 C   0  0  0  0  0  0
   -0.0830    4.4370    5.9320 H   0  0  0  0  0  0
   -0.8080    5.8680    6.7030 H   0  0  0  0  0  0
    0.6160    6.0400    5.6970 H   0  0  0  0  0  0
   -2.6280    5.1650    4.8870 C   0  0  0  0  0  0
   -3.2990    5.3070    4.0310 H   0  0  0  0  0  0
   -3.0750    5.6700    5.7500 H   0  0  0  0  0  0
   -2.6030    4.0880    5.0900 H   0  0  0  0  0  0
   -0.8120    5.1590    0.8120 H   0  0  0  0  0  0
    0.9130    4.9740    0.5860 H   0  0  0  0  0  0
    0.7840    2.7350    1.7590 H   0  0  0  0  0  0
   -0.9870    2.9440    1.8780 H   0  0  0  0  0  0
   -1.2500    0.5640    0.1190 C   0  0  0  0  0  0
   -1.0830   -0.8130    0.0140 C   0  0  0  0  0  0
    0.1140   -1.4350   -0.3240 C   0  0  0  0  0  0
    0.2000   -2.5120   -0.3930 H   0  0  0  0  0  0
    1.1880   -0.5770   -0.5790 C   0  0  0  0  0  0
    2.4080   -1.1960   -0.9330 O   0  0  0  0  0  0
    3.5500   -0.4460   -1.2090 C   0  0  0  0  0  0
    4.6160   -0.9690   -1.5060 O   0  0  0  0  0  0
    3.4200    1.0150   -1.1340 C   0  0  0  0  0  0
    4.3110    1.5870   -1.3670 H   0  0  0  0  0  0
    2.2760    1.6100   -0.8040 C   0  0  0  0  0  0
    2.2050    2.6930   -0.7620 H   0  0  0  0  0  0
   -2.6160    0.7590    0.4630 C   0  0  0  0  0  0
   -3.1220    1.7000    0.6260 H   0  0  0  0  0  0
   -3.1780   -0.4930    0.5510 C   0  0  0  0  0  0
   -4.1700   -0.8550    0.7800 H   0  0  0  0  0  0
   -2.2550   -1.4530    0.2830 O   0  0  0  0  0  0
   -0.4270    7.7280    3.2160 C   0  0  0  0  0  0
   -0.4190    8.8030    3.0910 H   0  0  0  0  0  0
   -1.3230    7.1910    4.2520 C   0  0  0  0  0  0
   -2.0610    7.9620    4.8560 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 45  2  0  0  0
  8  9  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
 15 47  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 28 29  2  0  0  0
 28 40  1  0  0  0
 29 30  1  0  0  0
 29 44  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  2  0  0  0
M  END
> <s_m_entry_id>
661

> <s_m_entry_name>
CamMedNP_druglike.663

> <i_qp_#stars>
0

> <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>
   384.385

> <r_qp_dipole>
     4.811

> <r_qp_SASA>
   602.198

> <r_qp_FOSA>
   197.804

> <r_qp_FISA>
   153.936

> <r_qp_PISA>
   250.459

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.688

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0206140

> <r_qp_ACxDN^.5/SA>
   0.0120390

> <r_qp_glob>
   0.8674910

> <r_qp_QPpolrz>
    37.957

> <r_qp_QPlogPC16>
    11.778

> <r_qp_QPlogPoct>
    18.363

> <r_qp_QPlogPw>
    11.422

> <r_qp_QPlogPo/w>
     2.551

> <r_qp_QPlogS>
    -3.821

> <r_qp_CIQPlogS>
    -5.139

> <r_qp_QPlogHERG>
    -4.871

> <r_qp_QPPCaco>
   343.658

> <r_qp_QPlogBB>
    -1.102

> <r_qp_QPPMDCK>
   155.940

> <r_qp_QPlogKp>
    -2.994

> <r_qp_IP(eV)>
     9.161

> <r_qp_EA(eV)>
     1.108

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.063

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.273

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.200

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.05888

$$$$
SNG_UY_073
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
    1.5130    0.7160   -0.7820 C   0  0  0  0  0  0
    2.9010    1.3150   -0.6640 C   0  0  2  0  0  0
    3.5150    0.9960   -1.5180 H   0  0  0  0  0  0
    0.4630    1.1610    0.0450 C   0  0  0  0  0  0
    0.6760    1.9510    0.7600 H   0  0  0  0  0  0
   -0.8200    0.6160   -0.0630 C   0  0  0  0  0  0
   -1.9000    0.9890    0.6950 O   0  0  0  0  0  0
   -1.7020    2.0180    1.6540 C   0  0  0  0  0  0
   -2.6560    2.1910    2.1600 H   0  0  0  0  0  0
   -1.4080    2.9570    1.1720 H   0  0  0  0  0  0
   -0.9730    1.7160    2.4140 H   0  0  0  0  0  0
   -1.0450   -0.3880   -1.0140 C   0  0  0  0  0  0
   -2.2990   -0.9260   -1.1350 O   0  0  0  0  0  0
   -2.2970   -1.5800   -1.8500 H   0  0  0  0  0  0
   -0.0160   -0.8450   -1.8390 C   0  0  0  0  0  0
   -0.1880   -1.6240   -2.5750 H   0  0  0  0  0  0
    1.2590   -0.2920   -1.7220 C   0  0  0  0  0  0
    2.0530   -0.6540   -2.3730 H   0  0  0  0  0  0
    3.6090    0.9700    0.6560 C   0  0  1  0  0  0
    3.7900   -0.5310    0.8630 C   0  0  0  0  0  0
    4.3860   -0.7210    1.7620 H   0  0  0  0  0  0
    4.3370   -0.9780    0.0250 H   0  0  0  0  0  0
    2.8330   -1.0480    0.9740 H   0  0  0  0  0  0
    3.0700    1.3840    1.5190 H   0  0  0  0  0  0
    4.9290    1.5410    0.6570 O   0  0  0  0  0  0
    4.9380    2.8490    0.2500 C   0  0  0  0  0  0
    3.8750    3.4390   -0.4390 C   0  0  0  0  0  0
    2.7430    2.7390   -0.7760 O   0  0  0  0  0  0
    6.0700    3.6130    0.5310 C   0  0  0  0  0  0
    6.1490    4.9550    0.1630 C   0  0  0  0  0  0
    5.0700    5.5480   -0.5020 C   0  0  0  0  0  0
    5.1420    6.5950   -0.7800 H   0  0  0  0  0  0
    3.9270    4.7970   -0.8060 C   0  0  0  0  0  0
    2.8220    5.2810   -1.4580 O   0  0  0  0  0  0
    2.8170    6.6570   -1.8160 C   0  0  0  0  0  0
    1.8610    6.8720   -2.3030 H   0  0  0  0  0  0
    3.6130    6.8800   -2.5330 H   0  0  0  0  0  0
    2.8890    7.2960   -0.9300 H   0  0  0  0  0  0
    7.1420    2.9960    1.2130 O   0  0  0  0  0  0
    8.3020    3.6980    1.5330 C   0  0  0  0  0  0
    9.2400    3.1780    2.1230 O   0  0  0  0  0  0
    8.3570    5.1110    1.1280 C   0  0  0  0  0  0
    9.2640    5.6460    1.3810 H   0  0  0  0  0  0
    7.3520    5.7060    0.4860 C   0  0  0  0  0  0
    7.4160    6.7500    0.1990 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 28  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 12  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 15  1  0  0  0
 13 14  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
 19 24  1  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 29 30  2  0  0  0
 29 39  1  0  0  0
 30 31  1  0  0  0
 30 44  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 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
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
662

> <s_m_entry_name>
CamMedNP_druglike.664

> <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>
   370.358

> <r_qp_dipole>
     5.742

> <r_qp_SASA>
   617.271

> <r_qp_FOSA>
   279.422

> <r_qp_FISA>
   126.445

> <r_qp_PISA>
   211.404

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1094.942

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0301140

> <r_qp_ACxDN^.5/SA>
   0.0101250

> <r_qp_glob>
   0.8323070

> <r_qp_QPpolrz>
    37.758

> <r_qp_QPlogPC16>
    10.986

> <r_qp_QPlogPoct>
    17.617

> <r_qp_QPlogPw>
    10.462

> <r_qp_QPlogPo/w>
     2.916

> <r_qp_QPlogS>
    -4.764

> <r_qp_CIQPlogS>
    -5.316

> <r_qp_QPlogHERG>
    -5.254

> <r_qp_QPPCaco>
   626.361

> <r_qp_QPlogBB>
    -0.834

> <r_qp_QPPMDCK>
   298.361

> <r_qp_QPlogKp>
    -2.817

> <r_qp_IP(eV)>
     8.962

> <r_qp_EA(eV)>
     0.927

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.252

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.080

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.799

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.009714

$$$$
SNG_UY_074
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
    3.2880    1.6910   -2.4350 C   0  0  1  0  0  0
    4.4330    1.4210   -3.4160 C   0  0  0  0  0  0
    4.2850    1.9980   -4.3350 H   0  0  0  0  0  0
    4.4840    0.3590   -3.6770 H   0  0  0  0  0  0
    5.4040    1.7250   -3.0120 H   0  0  0  0  0  0
    2.3620    1.4040   -2.9460 H   0  0  0  0  0  0
    3.4220    0.8950   -1.1240 C   0  0  1  0  0  0
    3.5820   -0.1570   -1.3960 H   0  0  0  0  0  0
    4.6090    1.3130   -0.4260 O   0  0  0  0  0  0
    4.6980    2.6770   -0.3220 C   0  0  0  0  0  0
    4.0020    3.5490   -1.1640 C   0  0  0  0  0  0
    3.2060    3.1030   -2.1930 O   0  0  0  0  0  0
    5.5260    3.2010    0.6710 C   0  0  0  0  0  0
    5.6460    4.5750    0.8620 C   0  0  0  0  0  0
    4.9210    5.4450    0.0400 C   0  0  0  0  0  0
    5.0200    6.5150    0.1990 H   0  0  0  0  0  0
    4.0920    4.9400   -0.9730 C   0  0  0  0  0  0
    3.3460    5.7120   -1.8270 O   0  0  0  0  0  0
    3.2920    7.1090   -1.5720 C   0  0  0  0  0  0
    2.5990    7.5530   -2.2940 H   0  0  0  0  0  0
    4.2710    7.5740   -1.7230 H   0  0  0  0  0  0
    2.9040    7.3160   -0.5690 H   0  0  0  0  0  0
    6.2340    2.3000    1.4960 O   0  0  0  0  0  0
    7.0780    2.7520    2.5090 C   0  0  0  0  0  0
    7.7060    1.9840    3.2270 O   0  0  0  0  0  0
    7.1860    4.2080    2.6840 C   0  0  0  0  0  0
    7.8430    4.5470    3.4760 H   0  0  0  0  0  0
    6.5170    5.0680    1.9160 C   0  0  0  0  0  0
    6.6120    6.1380    2.0660 H   0  0  0  0  0  0
    2.2340    0.8900   -0.1610 C   0  0  0  0  0  0
    1.0020    1.4960   -0.4590 C   0  0  0  0  0  0
    0.8350    2.0130   -1.4000 H   0  0  0  0  0  0
   -0.0480    1.4680    0.4600 C   0  0  0  0  0  0
   -0.9960    1.9420    0.2270 H   0  0  0  0  0  0
    0.1320    0.8350    1.6810 C   0  0  0  0  0  0
   -0.9060    0.8260    2.5730 O   0  0  0  0  0  0
   -0.5560    0.3450    3.3500 H   0  0  0  0  0  0
    1.3420    0.2220    2.0140 C   0  0  0  0  0  0
    1.3720   -0.3500    3.2600 O   0  0  0  0  0  0
    2.6090   -0.9260    3.6650 C   0  0  0  0  0  0
    2.4810   -1.3100    4.6810 H   0  0  0  0  0  0
    3.4060   -0.1760    3.6900 H   0  0  0  0  0  0
    2.8790   -1.7710    3.0220 H   0  0  0  0  0  0
    2.3840    0.2440    1.0860 C   0  0  0  0  0  0
    3.3400   -0.2230    1.3090 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  7  1  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
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 30  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 28  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  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 30 31  2  0  0  0
 30 44  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 44  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
663

> <s_m_entry_name>
CamMedNP_druglike.665

> <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>
   370.358

> <r_qp_dipole>
     4.278

> <r_qp_SASA>
   598.271

> <r_qp_FOSA>
   285.936

> <r_qp_FISA>
   113.201

> <r_qp_PISA>
   199.134

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1081.179

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0169280

> <r_qp_ACxDN^.5/SA>
   0.0104470

> <r_qp_glob>
   0.8515280

> <r_qp_QPpolrz>
    37.090

> <r_qp_QPlogPC16>
    10.709

> <r_qp_QPlogPoct>
    17.181

> <r_qp_QPlogPw>
    10.242

> <r_qp_QPlogPo/w>
     2.918

> <r_qp_QPlogS>
    -4.436

> <r_qp_CIQPlogS>
    -5.316

> <r_qp_QPlogHERG>
    -4.884

> <r_qp_QPPCaco>
   836.406

> <r_qp_QPlogBB>
    -0.658

> <r_qp_QPPMDCK>
   407.842

> <r_qp_QPlogKp>
    -2.616

> <r_qp_IP(eV)>
     8.966

> <r_qp_EA(eV)>
     0.913

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.226

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.338

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.288

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.032822

$$$$
JW_UY_004C
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    0.9280    0.9320   -0.5470 C   0  0  0  0  0  0
   -0.1840    0.7880   -1.3970 C   0  0  0  0  0  0
   -0.3020    1.3930   -2.2910 H   0  0  0  0  0  0
   -1.1380   -0.1510   -1.0800 C   0  0  0  0  0  0
   -1.0190   -0.9440    0.0270 C   0  0  0  0  0  0
    0.0560   -0.8330    0.8850 C   0  0  0  0  0  0
    0.1030   -1.4970    1.7410 H   0  0  0  0  0  0
    1.0610    0.1370    0.6340 C   0  0  0  0  0  0
    1.9170    1.8620   -0.8770 C   0  0  0  0  0  0
    1.8280    2.4730   -1.7740 H   0  0  0  0  0  0
    3.0370    2.0310   -0.0670 C   0  0  0  0  0  0
    3.7760    2.7800   -0.3480 H   0  0  0  0  0  0
   -2.2650   -0.4140   -1.7920 O   0  0  0  0  0  0
   -2.8490   -1.4650   -0.9940 C   0  0  0  0  0  0
   -2.9710   -2.3550   -1.6220 H   0  0  0  0  0  0
   -3.8380   -1.1380   -0.6510 H   0  0  0  0  0  0
   -2.0540   -1.8170    0.1570 O   0  0  0  0  0  0
    2.2100    0.3350    1.4670 C   0  0  0  0  0  0
    2.3690   -0.4400    2.6610 N   0  0  0  0  0  0
    3.5250   -1.3110    2.7860 C   0  0  0  0  0  0
    4.2370   -0.8680    3.4880 H   0  0  0  0  0  0
    3.9970   -1.4910    1.8160 H   0  0  0  0  0  0
    3.2020   -2.2710    3.2030 H   0  0  0  0  0  0
    3.2050    1.2870    1.1120 C   0  0  0  0  0  0
    4.3720    1.5970    1.9600 C   0  0  0  0  0  0
    4.2450    2.2890    3.1750 C   0  0  0  0  0  0
    3.0050    2.7160    3.5870 O   0  0  0  0  0  0
    3.1540    3.1700    4.4380 H   0  0  0  0  0  0
    5.3480    2.5610    3.9970 C   0  0  0  0  0  0
    5.0490    3.2230    5.1620 O   0  0  0  0  0  0
    5.7730    2.7730    6.3050 C   0  0  0  0  0  0
    5.1600    2.9850    7.1870 H   0  0  0  0  0  0
    6.7050    3.3340    6.4120 H   0  0  0  0  0  0
    5.9610    1.6940    6.2850 H   0  0  0  0  0  0
    6.6210    2.1950    3.5570 C   0  0  0  0  0  0
    7.7510    2.4720    4.2790 O   0  0  0  0  0  0
    8.2640    3.7520    3.9060 C   0  0  0  0  0  0
    9.1450    3.9510    4.5230 H   0  0  0  0  0  0
    7.5330    4.5470    4.0930 H   0  0  0  0  0  0
    8.5760    3.7620    2.8560 H   0  0  0  0  0  0
    6.7760    1.5000    2.3550 C   0  0  0  0  0  0
    7.7660    1.1940    2.0290 H   0  0  0  0  0  0
    5.6620    1.2090    1.5610 C   0  0  0  0  0  0
    5.8070    0.6710    0.6260 H   0  0  0  0  0  0
    1.4570   -0.3500    3.7050 C   0  0  0  0  0  0
    1.7390   -1.0060    4.5460 H   0  0  0  0  0  0
    0.4510    0.3460    3.7730 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 24  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
 19 45  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  2  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
M  END
> <s_m_entry_id>
664

> <s_m_entry_name>
CamMedNP_druglike.666

> <i_qp_#stars>
0

> <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>
0

> <r_qp_mol_MW>
   381.384

> <r_qp_dipole>
     6.085

> <r_qp_SASA>
   576.683

> <r_qp_FOSA>
   304.148

> <r_qp_FISA>
    69.902

> <r_qp_PISA>
   202.633

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1079.598

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0342920

> <r_qp_ACxDN^.5/SA>
   0.0117050

> <r_qp_glob>
   0.8825430

> <r_qp_QPpolrz>
    35.776

> <r_qp_QPlogPC16>
    10.502

> <r_qp_QPlogPoct>
    17.056

> <r_qp_QPlogPw>
     9.971

> <r_qp_QPlogPo/w>
     3.024

> <r_qp_QPlogS>
    -3.565

> <r_qp_CIQPlogS>
    -5.344

> <r_qp_QPlogHERG>
    -4.399

> <r_qp_QPPCaco>
  2152.884

> <r_qp_QPlogBB>
    -0.336

> <r_qp_QPPMDCK>
  1133.198

> <r_qp_QPlogKp>
    -1.614

> <r_qp_IP(eV)>
     8.399

> <r_qp_EA(eV)>
     0.783

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.057

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.561

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
2.523339

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 61 63  0  0  1  0            999 V2000
    1.7400    1.0340    1.3870 C   0  0  0  0  0  0
    0.6260    1.8670    1.6160 C   0  0  0  0  0  0
    0.7640    3.2910    2.1210 C   0  0  0  0  0  0
    1.1580    3.3690    3.5890 C   0  0  0  0  0  0
    1.7000    4.6750    4.0800 C   0  0  0  0  0  0
    2.6810    4.6250    4.9910 C   0  0  0  0  0  0
    3.1140    5.5300    5.4050 H   0  0  0  0  0  0
    3.0820    3.6800    5.3480 H   0  0  0  0  0  0
    1.1000    5.9430    3.5700 C   0  0  0  0  0  0
    1.3470    6.0940    2.5140 H   0  0  0  0  0  0
    1.4650    6.8160    4.1230 H   0  0  0  0  0  0
    0.0100    5.9210    3.6740 H   0  0  0  0  0  0
    1.0310    2.4220    4.3640 O   0  0  0  0  0  0
   -0.1780    3.8410    2.0150 H   0  0  0  0  0  0
    1.4820    3.8310    1.4960 H   0  0  0  0  0  0
   -0.6620    1.3240    1.4060 C   0  0  0  0  0  0
   -1.7570    2.1230    1.6560 O   0  0  0  0  0  0
   -2.3240    2.5970    0.4330 C   0  0  0  0  0  0
   -3.0490    3.3770    0.6830 H   0  0  0  0  0  0
   -2.8570    1.8010   -0.0950 H   0  0  0  0  0  0
   -1.5620    3.0410   -0.2180 H   0  0  0  0  0  0
   -0.8540   -0.0180    1.0280 C   0  0  0  0  0  0
   -2.1520   -0.4440    0.9130 O   0  0  0  0  0  0
   -2.3720   -1.8180    0.6240 C   0  0  0  0  0  0
   -3.4530   -1.9880    0.6100 H   0  0  0  0  0  0
   -1.9440   -2.4610    1.4000 H   0  0  0  0  0  0
   -1.9820   -2.0790   -0.3660 H   0  0  0  0  0  0
    0.2670   -0.8160    0.8080 C   0  0  0  0  0  0
    0.1760   -1.8550    0.5050 H   0  0  0  0  0  0
    1.5530   -0.2940    0.9830 C   0  0  0  0  0  0
    2.5740   -1.1860    0.7380 O   0  0  0  0  0  0
    3.8670   -0.7610    0.8910 C   0  0  0  0  0  0
    4.2080    0.5210    1.2810 C   0  0  0  0  0  0
    3.1330    1.4800    1.5490 C   0  0  0  0  0  0
    3.4620    2.6150    1.8840 O   0  0  0  0  0  0
    4.8700   -1.6960    0.6300 C   0  0  0  0  0  0
    4.5680   -2.6930    0.3240 H   0  0  0  0  0  0
    6.2220   -1.3440    0.7520 C   0  0  0  0  0  0
    7.2640   -2.2020    0.5070 O   0  0  0  0  0  0
    6.9580   -3.5760    0.3130 C   0  0  0  0  0  0
    7.9050   -4.1200    0.2320 H   0  0  0  0  0  0
    6.4080   -3.7280   -0.6210 H   0  0  0  0  0  0
    6.4110   -3.9870    1.1680 H   0  0  0  0  0  0
    6.5780   -0.0320    1.1300 C   0  0  0  0  0  0
    8.0340    0.3700    1.2770 C   0  0  0  0  0  0
    8.5530    0.1450    2.6730 C   0  0  0  0  0  0
    8.0790    0.7820    3.4200 H   0  0  0  0  0  0
    9.5110   -0.7100    3.0840 C   0  0  0  0  0  0
   10.2720   -1.6570    2.1990 C   0  0  0  0  0  0
    9.9960   -1.5940    1.1450 H   0  0  0  0  0  0
   10.0990   -2.6900    2.5200 H   0  0  0  0  0  0
   11.3460   -1.4520    2.2660 H   0  0  0  0  0  0
    9.8960   -0.7800    4.5390 C   0  0  0  0  0  0
   10.9560   -0.5360    4.6630 H   0  0  0  0  0  0
    9.7220   -1.7880    4.9280 H   0  0  0  0  0  0
    9.3210   -0.0820    5.1570 H   0  0  0  0  0  0
    8.1490    1.4350    1.0360 H   0  0  0  0  0  0
    8.6350   -0.1330    0.5150 H   0  0  0  0  0  0
    5.5530    0.8890    1.4040 C   0  0  0  0  0  0
    5.8940    2.1620    1.7960 O   0  0  0  0  0  0
    5.0490    2.6590    1.9370 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 13  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 16 17  1  0  0  0
 16 22  2  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
 22 23  1  0  0  0
 22 28  1  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
 28 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 59  2  0  0  0
 45 46  1  0  0  0
 45 57  1  0  0  0
 45 58  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 59 60  1  0  0  0
 60 61  1  0  0  0
M  END
> <s_m_entry_id>
665

> <s_m_entry_name>
CamMedNP_druglike.667

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   452.503

> <r_qp_dipole>
     6.033

> <r_qp_SASA>
   762.092

> <r_qp_FOSA>
   561.364

> <r_qp_FISA>
    69.230

> <r_qp_PISA>
   131.498

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1409.119

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0258270

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7976080

> <r_qp_QPpolrz>
    45.716

> <r_qp_QPlogPC16>
    12.774

> <r_qp_QPlogPoct>
    18.369

> <r_qp_QPlogPw>
     7.336

> <r_qp_QPlogPo/w>
     4.998

> <r_qp_QPlogS>
    -5.790

> <r_qp_CIQPlogS>
    -6.507

> <r_qp_QPlogHERG>
    -5.434

> <r_qp_QPPCaco>
  2184.716

> <r_qp_QPlogBB>
    -0.704

> <r_qp_QPPMDCK>
  1151.319

> <r_qp_QPlogKp>
    -1.468

> <r_qp_IP(eV)>
     8.928

> <r_qp_EA(eV)>
     0.885

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.588

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.305

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.024963

$$$$
BNG_UY_019
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.1880    0.6590   -0.3470 C   0  0  0  0  0  0
    0.0480    1.3930    0.0290 C   0  0  0  0  0  0
    0.0550    2.7680   -0.0640 O   0  0  0  0  0  0
    0.3030    3.3450    1.2290 C   0  0  0  0  0  0
    0.2720    4.8640    1.0590 C   0  0  0  0  0  0
    0.5020    5.6510    2.3620 C   0  0  2  0  0  0
    0.2580    7.1410    2.2110 C   0  0  0  0  0  0
    1.9100    5.4270    2.9260 C   0  0  0  0  0  0
    2.0700    6.0130    3.8390 H   0  0  0  0  0  0
    2.6840    5.7070    2.2030 H   0  0  0  0  0  0
    2.0640    4.3820    3.2170 H   0  0  0  0  0  0
   -0.4310    5.1620    3.3350 O   0  0  0  0  0  0
   -0.5560    5.8840    3.9810 H   0  0  0  0  0  0
   -0.7110    5.1210    0.6410 H   0  0  0  0  0  0
    1.0060    5.1520    0.2950 H   0  0  0  0  0  0
    1.2850    3.0190    1.5890 H   0  0  0  0  0  0
   -0.4670    3.0280    1.9410 H   0  0  0  0  0  0
   -1.1200    0.7060    0.4260 C   0  0  0  0  0  0
   -1.0860   -0.6830    0.4770 C   0  0  0  0  0  0
    0.0270   -1.4520    0.1510 C   0  0  0  0  0  0
    0.0110   -2.5340    0.2070 H   0  0  0  0  0  0
    1.1530   -0.7360   -0.2650 C   0  0  0  0  0  0
    2.2880   -1.5060   -0.6070 O   0  0  0  0  0  0
    3.4700   -0.9090   -1.0380 C   0  0  0  0  0  0
    4.4650   -1.5620   -1.3240 O   0  0  0  0  0  0
    3.4740    0.5560   -1.1410 C   0  0  0  0  0  0
    4.3930    1.0090   -1.4960 H   0  0  0  0  0  0
    2.4120    1.2940   -0.8200 C   0  0  0  0  0  0
    2.4400    2.3750   -0.9130 H   0  0  0  0  0  0
   -2.4360    1.0720    0.8220 C   0  0  0  0  0  0
   -2.8410    2.0700    0.9010 H   0  0  0  0  0  0
   -3.1010   -0.1010    1.0930 C   0  0  0  0  0  0
   -4.1020   -0.3340    1.4250 H   0  0  0  0  0  0
   -2.2890   -1.1710    0.8870 O   0  0  0  0  0  0
    0.2450    7.8610    1.0870 C   0  0  0  0  0  0
    0.4140    7.5820    0.0630 H   0  0  0  0  0  0
   -0.0760    9.2000    1.5600 C   0  0  0  0  0  0
   -0.1780   10.1640    0.8160 O   0  0  0  0  0  0
   -0.2550    9.1970    3.0570 C   0  0  0  0  0  0
   -1.6750    9.5830    3.4470 C   0  0  0  0  0  0
   -1.8310    9.4560    4.5240 H   0  0  0  0  0  0
   -2.4090    8.9410    2.9460 H   0  0  0  0  0  0
   -1.8970   10.6210    3.1790 H   0  0  0  0  0  0
    0.7930   10.0610    3.7430 C   0  0  0  0  0  0
    1.8050    9.7570    3.4520 H   0  0  0  0  0  0
    0.7340    9.9540    4.8320 H   0  0  0  0  0  0
    0.6720   11.1180    3.4870 H   0  0  0  0  0  0
   -0.0300    7.8130    3.4060 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7 35  2  0  0  0
  7 48  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
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
M  END
> <s_m_entry_id>
666

> <s_m_entry_name>
CamMedNP_druglike.668

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   384.385

> <r_qp_dipole>
     7.589

> <r_qp_SASA>
   633.808

> <r_qp_FOSA>
   242.058

> <r_qp_FISA>
   146.567

> <r_qp_PISA>
   245.183

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.333

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0501560

> <r_qp_ACxDN^.5/SA>
   0.0114390

> <r_qp_glob>
   0.8367310

> <r_qp_QPpolrz>
    38.291

> <r_qp_QPlogPC16>
    11.874

> <r_qp_QPlogPoct>
    18.705

> <r_qp_QPlogPw>
    11.191

> <r_qp_QPlogPo/w>
     2.736

> <r_qp_QPlogS>
    -4.197

> <r_qp_CIQPlogS>
    -5.144

> <r_qp_QPlogHERG>
    -5.343

> <r_qp_QPPCaco>
   403.647

> <r_qp_QPlogBB>
    -1.194

> <r_qp_QPPMDCK>
   185.560

> <r_qp_QPlogKp>
    -2.781

> <r_qp_IP(eV)>
     9.151

> <r_qp_EA(eV)>
     1.101

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.069

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.610

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.558

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.040459

$$$$
BNG_UY_019_1
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.1880    0.6590   -0.3470 C   0  0  0  0  0  0
    0.0480    1.3930    0.0290 C   0  0  0  0  0  0
    0.0550    2.7680   -0.0640 O   0  0  0  0  0  0
    0.3030    3.3450    1.2290 C   0  0  0  0  0  0
    0.2720    4.8640    1.0590 C   0  0  0  0  0  0
    0.5020    5.6510    2.3620 C   0  0  2  0  0  0
    0.2580    7.1410    2.2110 C   0  0  0  0  0  0
    1.9100    5.4270    2.9260 C   0  0  0  0  0  0
    2.0700    6.0130    3.8390 H   0  0  0  0  0  0
    2.6840    5.7070    2.2030 H   0  0  0  0  0  0
    2.0640    4.3820    3.2170 H   0  0  0  0  0  0
   -0.4310    5.1620    3.3350 O   0  0  0  0  0  0
   -0.5560    5.8840    3.9810 H   0  0  0  0  0  0
   -0.7110    5.1210    0.6410 H   0  0  0  0  0  0
    1.0060    5.1520    0.2950 H   0  0  0  0  0  0
    1.2850    3.0190    1.5890 H   0  0  0  0  0  0
   -0.4670    3.0280    1.9410 H   0  0  0  0  0  0
   -1.1200    0.7060    0.4260 C   0  0  0  0  0  0
   -1.0860   -0.6830    0.4770 C   0  0  0  0  0  0
    0.0270   -1.4520    0.1510 C   0  0  0  0  0  0
    0.0110   -2.5340    0.2070 H   0  0  0  0  0  0
    1.1530   -0.7360   -0.2650 C   0  0  0  0  0  0
    2.2880   -1.5060   -0.6070 O   0  0  0  0  0  0
    3.4700   -0.9090   -1.0380 C   0  0  0  0  0  0
    4.4650   -1.5620   -1.3240 O   0  0  0  0  0  0
    3.4740    0.5560   -1.1410 C   0  0  0  0  0  0
    4.3930    1.0090   -1.4960 H   0  0  0  0  0  0
    2.4120    1.2940   -0.8200 C   0  0  0  0  0  0
    2.4400    2.3750   -0.9130 H   0  0  0  0  0  0
   -2.4360    1.0720    0.8220 C   0  0  0  0  0  0
   -2.8410    2.0700    0.9010 H   0  0  0  0  0  0
   -3.1010   -0.1010    1.0930 C   0  0  0  0  0  0
   -4.1020   -0.3340    1.4250 H   0  0  0  0  0  0
   -2.2890   -1.1710    0.8870 O   0  0  0  0  0  0
    0.2450    7.8610    1.0870 C   0  0  0  0  0  0
    0.4140    7.5820    0.0630 H   0  0  0  0  0  0
   -0.0760    9.2000    1.5600 C   0  0  0  0  0  0
   -0.1780   10.1640    0.8160 O   0  0  0  0  0  0
   -0.2550    9.1970    3.0570 C   0  0  0  0  0  0
   -1.6750    9.5830    3.4470 C   0  0  0  0  0  0
   -1.8310    9.4560    4.5240 H   0  0  0  0  0  0
   -2.4090    8.9410    2.9460 H   0  0  0  0  0  0
   -1.8970   10.6210    3.1790 H   0  0  0  0  0  0
    0.7930   10.0610    3.7430 C   0  0  0  0  0  0
    1.8050    9.7570    3.4520 H   0  0  0  0  0  0
    0.7340    9.9540    4.8320 H   0  0  0  0  0  0
    0.6720   11.1180    3.4870 H   0  0  0  0  0  0
   -0.0300    7.8130    3.4060 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7 35  2  0  0  0
  7 48  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
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
M  END
> <s_m_entry_id>
667

> <s_m_entry_name>
CamMedNP_druglike.669

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   384.385

> <r_qp_dipole>
     7.589

> <r_qp_SASA>
   633.808

> <r_qp_FOSA>
   242.058

> <r_qp_FISA>
   146.567

> <r_qp_PISA>
   245.183

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.333

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0501560

> <r_qp_ACxDN^.5/SA>
   0.0114390

> <r_qp_glob>
   0.8367310

> <r_qp_QPpolrz>
    38.291

> <r_qp_QPlogPC16>
    11.874

> <r_qp_QPlogPoct>
    18.705

> <r_qp_QPlogPw>
    11.191

> <r_qp_QPlogPo/w>
     2.736

> <r_qp_QPlogS>
    -4.197

> <r_qp_CIQPlogS>
    -5.144

> <r_qp_QPlogHERG>
    -5.343

> <r_qp_QPPCaco>
   403.647

> <r_qp_QPlogBB>
    -1.194

> <r_qp_QPPMDCK>
   185.560

> <r_qp_QPlogKp>
    -2.781

> <r_qp_IP(eV)>
     9.151

> <r_qp_EA(eV)>
     1.101

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.069

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.610

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.558

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.040459

$$$$
ZTF_UY_013_1
                    3D
 Structure written by MMmdl.
 47 51  0  0  1  0            999 V2000
    0.4980    1.0510   -0.4230 C   0  0  0  0  0  0
    1.3260    1.8060   -1.1940 O   0  0  0  0  0  0
    2.6010    1.5270   -0.5780 C   0  0  0  0  0  0
    2.5100    0.6230    0.5420 O   0  0  0  0  0  0
    3.0380    2.4710   -0.2330 H   0  0  0  0  0  0
    3.2650    1.0870   -1.3310 H   0  0  0  0  0  0
   -0.8690    0.9410   -0.5800 C   0  0  0  0  0  0
   -1.3650    1.4800   -1.3800 H   0  0  0  0  0  0
   -1.5760    0.1120    0.3090 C   0  0  0  0  0  0
   -3.0380   -0.0420    0.1920 C   0  0  0  0  0  0
   -0.8680   -0.5820    1.3190 C   0  0  0  0  0  0
   -1.3990   -1.2370    2.0070 H   0  0  0  0  0  0
    0.5200   -0.4500    1.4530 C   0  0  0  0  0  0
    1.0620   -0.9830    2.2260 H   0  0  0  0  0  0
    1.1730    0.3760    0.5660 C   0  0  0  0  0  0
   -3.8320    1.0320    0.1780 C   0  0  0  0  0  0
   -3.4740    2.0530    0.2520 H   0  0  0  0  0  0
   -5.1970    1.0390    0.0770 O   0  0  0  0  0  0
   -5.8570   -0.1670    0.0040 C   0  0  0  0  0  0
   -5.1720   -1.3920    0.0170 C   0  0  0  0  0  0
   -3.6960   -1.3720    0.1020 C   0  0  0  0  0  0
   -3.0270   -2.3970    0.0810 O   0  0  0  0  0  0
   -7.2640   -0.1200   -0.0810 C   0  0  0  0  0  0
   -7.9780   -1.3150   -0.1450 C   0  0  0  0  0  0
   -7.2980   -2.5350   -0.1280 C   0  0  0  0  0  0
   -8.0300   -3.6960   -0.1750 O   0  0  0  0  0  0
   -8.9640   -3.4120   -0.1980 H   0  0  0  0  0  0
   -5.9030   -2.5860   -0.0620 C   0  0  0  0  0  0
   -5.2900   -3.8100    0.0090 O   0  0  0  0  0  0
   -5.0820   -4.3420   -1.2990 C   0  0  0  0  0  0
   -4.4570   -5.2340   -1.2020 H   0  0  0  0  0  0
   -4.5580   -3.6320   -1.9490 H   0  0  0  0  0  0
   -6.0300   -4.6410   -1.7570 H   0  0  0  0  0  0
   -8.0010    1.1380   -0.1010 C   0  0  0  0  0  0
   -7.4680    2.0820   -0.0590 H   0  0  0  0  0  0
   -9.3330    1.0960   -0.1720 C   0  0  0  0  0  0
   -9.8900    2.0300   -0.1870 H   0  0  0  0  0  0
  -10.1230   -0.1900   -0.2340 C   0  0  0  0  0  0
  -10.9440   -0.2200   -1.5280 C   0  0  0  0  0  0
  -11.6280    0.6330   -1.6010 H   0  0  0  0  0  0
  -11.5330   -1.1410   -1.5960 H   0  0  0  0  0  0
  -10.2870   -0.2100   -2.4070 H   0  0  0  0  0  0
  -11.0610   -0.2670    0.9760 C   0  0  0  0  0  0
  -10.4910   -0.2920    1.9120 H   0  0  0  0  0  0
  -11.6540   -1.1900    0.9520 H   0  0  0  0  0  0
  -11.7510    0.5830    1.0170 H   0  0  0  0  0  0
   -9.3420   -1.4040   -0.2210 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
  4 15  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
 10 16  2  0  0  0
 10 21  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 34  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  2  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 29 30  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  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
668

> <s_m_entry_name>
CamMedNP_druglike.670

> <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>
   394.380

> <r_qp_dipole>
     7.380

> <r_qp_SASA>
   620.396

> <r_qp_FOSA>
   299.672

> <r_qp_FISA>
    63.435

> <r_qp_PISA>
   257.289

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.736

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0487740

> <r_qp_ACxDN^.5/SA>
   0.0100740

> <r_qp_glob>
   0.8390660

> <r_qp_QPpolrz>
    39.069

> <r_qp_QPlogPC16>
    11.080

> <r_qp_QPlogPoct>
    18.124

> <r_qp_QPlogPw>
    10.353

> <r_qp_QPlogPo/w>
     3.546

> <r_qp_QPlogS>
    -4.818

> <r_qp_CIQPlogS>
    -5.981

> <r_qp_QPlogHERG>
    -5.363

> <r_qp_QPPCaco>
  2479.380

> <r_qp_QPlogBB>
    -0.218

> <r_qp_QPPMDCK>
  1320.044

> <r_qp_QPlogKp>
    -1.494

> <r_qp_IP(eV)>
     8.775

> <r_qp_EA(eV)>
     0.863

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.313

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.189

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.192069

$$$$
ZTF_UY_092
                    3D
 Structure written by MMmdl.
 52 56  0  0  1  0            999 V2000
    1.3340    0.4070    0.6210 C   0  0  0  0  0  0
    0.3200    1.2580    0.1410 C   0  0  0  0  0  0
   -0.7930    0.7020   -0.5010 C   0  0  0  0  0  0
   -1.8330    1.4320   -1.0030 O   0  0  0  0  0  0
   -0.8920   -0.6800   -0.6770 C   0  0  0  0  0  0
   -1.7590   -1.1000   -1.1800 H   0  0  0  0  0  0
    0.1170   -1.5190   -0.2130 C   0  0  0  0  0  0
    0.0310   -2.5940   -0.3600 H   0  0  0  0  0  0
    1.2300   -0.9700    0.4280 C   0  0  0  0  0  0
    2.3050   -1.8520    0.8940 C   0  0  0  0  0  0
    2.1870   -3.0760    0.8490 O   0  0  0  0  0  0
    3.5650   -1.1960    1.4290 C   0  0  1  0  0  0
    4.0970   -2.0750    2.4330 O   0  0  0  0  0  0
    3.9050   -2.9860    2.1320 H   0  0  0  0  0  0
    4.6550   -1.0010    0.4000 C   0  0  0  0  0  0
    3.1750    0.1220    2.0910 C   0  0  2  0  0  0
    2.5970   -0.0530    3.0100 H   0  0  0  0  0  0
    2.4090    0.9870    1.2380 O   0  0  0  0  0  0
    4.9470   -1.9860   -0.5630 C   0  0  0  0  0  0
    4.3780   -2.9110   -0.5510 H   0  0  0  0  0  0
    5.9590   -1.7940   -1.5140 C   0  0  0  0  0  0
    6.2940   -2.7100   -2.4820 O   0  0  0  0  0  0
    5.4410   -3.8350   -2.6470 C   0  0  0  0  0  0
    5.7970   -4.3990   -3.5140 H   0  0  0  0  0  0
    4.4100   -3.5280   -2.8510 H   0  0  0  0  0  0
    5.4940   -4.4970   -1.7760 H   0  0  0  0  0  0
    6.7110   -0.6050   -1.4980 C   0  0  0  0  0  0
    6.4370    0.3660   -0.5300 C   0  0  0  0  0  0
    6.9990    1.2930   -0.4760 H   0  0  0  0  0  0
    5.4300    0.1620    0.4170 C   0  0  0  0  0  0
    7.6860   -0.4910   -2.4590 O   0  0  0  0  0  0
    8.4260    0.7210   -2.5040 C   0  0  0  0  0  0
    9.1310    0.6510   -3.3380 H   0  0  0  0  0  0
    9.0090    0.8610   -1.5880 H   0  0  0  0  0  0
    7.7720    1.5780   -2.6940 H   0  0  0  0  0  0
    0.3900    2.7060    0.2970 C   0  0  0  0  0  0
    1.2600    3.1590    0.7610 H   0  0  0  0  0  0
   -0.6360    3.4450   -0.1330 C   0  0  0  0  0  0
   -0.5960    4.5240   -0.0090 H   0  0  0  0  0  0
   -1.8660    2.8570   -0.7810 C   0  0  0  0  0  0
   -2.0640    3.4970   -2.1600 C   0  0  0  0  0  0
   -2.9550    3.0920   -2.6540 H   0  0  0  0  0  0
   -1.2180    3.2720   -2.8210 H   0  0  0  0  0  0
   -2.1710    4.5860   -2.0970 H   0  0  0  0  0  0
   -3.0890    3.1370    0.0990 C   0  0  0  0  0  0
   -2.9880    2.6490    1.0760 H   0  0  0  0  0  0
   -3.9990    2.7280   -0.3550 H   0  0  0  0  0  0
   -3.2400    4.2090    0.2650 H   0  0  0  0  0  0
    5.2610    1.1800    1.3180 O   0  0  0  0  0  0
    4.4550    0.8690    2.4610 C   0  0  0  0  0  0
    4.1980    1.8290    2.9240 H   0  0  0  0  0  0
    5.0630    0.3100    3.1820 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 40  1  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 10  1  0  0  0
 10 11  2  0  0  0
 10 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
 15 19  2  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 50  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 27  2  0  0  0
 22 23  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 31  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 49  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
M  END
> <s_m_entry_id>
669

> <s_m_entry_name>
CamMedNP_druglike.671

> <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>
   410.423

> <r_qp_dipole>
     3.803

> <r_qp_SASA>
   650.184

> <r_qp_FOSA>
   401.582

> <r_qp_FISA>
    62.065

> <r_qp_PISA>
   186.537

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1194.078

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0121120

> <r_qp_ACxDN^.5/SA>
   0.0099970

> <r_qp_glob>
   0.8371770

> <r_qp_QPpolrz>
    41.488

> <r_qp_QPlogPC16>
    11.290

> <r_qp_QPlogPoct>
    18.501

> <r_qp_QPlogPw>
    10.180

> <r_qp_QPlogPo/w>
     3.852

> <r_qp_QPlogS>
    -5.244

> <r_qp_CIQPlogS>
    -6.016

> <r_qp_QPlogHERG>
    -5.056

> <r_qp_QPPCaco>
  2554.659

> <r_qp_QPlogBB>
    -0.208

> <r_qp_QPPMDCK>
  1363.417

> <r_qp_QPlogKp>
    -1.718

> <r_qp_IP(eV)>
     8.591

> <r_qp_EA(eV)>
     0.717

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.467

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.336

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.044762

$$$$
BNG_UY_010
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    1.2470    0.7230    0.0740 C   0  0  2  0  0  0
    1.2130    0.6570   -1.0300 H   0  0  0  0  0  0
   -0.0880    1.5380    0.3700 C   0  0  1  0  0  0
   -0.1490    2.8230   -0.5520 C   0  0  0  0  0  0
    0.8230    3.9800   -0.2690 C   0  0  0  0  0  0
    1.7950    3.7720   -0.7290 H   0  0  0  0  0  0
    0.9860    4.1060    0.8060 H   0  0  0  0  0  0
    0.3260    5.2710   -0.8340 C   0  0  0  0  0  0
   -1.1620    3.2370   -0.5330 H   0  0  0  0  0  0
   -0.0080    2.5120   -1.5980 H   0  0  0  0  0  0
   -1.3150    0.6290   -0.0460 C   0  0  2  0  0  0
   -1.2870    0.5460   -1.1430 H   0  0  0  0  0  0
   -2.7140    1.1710    0.2960 C   0  0  0  0  0  0
   -2.8960    2.1620   -0.1260 H   0  0  0  0  0  0
   -2.8800    1.2140    1.3770 H   0  0  0  0  0  0
   -3.4860    0.5130   -0.1200 H   0  0  0  0  0  0
   -1.2280   -0.8000    0.4920 C   0  0  0  0  0  0
   -2.0740   -1.3860    0.1080 H   0  0  0  0  0  0
   -1.3440   -0.7930    1.5800 H   0  0  0  0  0  0
    0.0530   -1.5120    0.0710 C   0  0  0  0  0  0
    0.0550   -1.6020   -1.0240 H   0  0  0  0  0  0
    0.0020   -2.5360    0.4580 H   0  0  0  0  0  0
    1.3380   -0.7940    0.5370 C   0  0  1  0  0  0
    2.5980   -1.3930   -0.1400 C   0  0  0  0  0  0
    3.6780   -0.6290   -0.4050 C   0  0  0  0  0  0
    4.5910   -1.0340   -0.8320 H   0  0  0  0  0  0
    3.7170    0.7530    0.0290 C   0  0  0  0  0  0
    4.6880    1.2090    0.1950 H   0  0  0  0  0  0
    2.5800    1.4070    0.3180 C   0  0  0  0  0  0
    2.6440    2.3940    0.7590 H   0  0  0  0  0  0
    1.6370   -1.0010    2.0520 C   0  0  0  0  0  0
    2.6980   -0.7230    2.6040 O   0  0  0  0  0  0
    0.5890   -1.5760    2.7080 O   0  0  0  0  0  0
    0.7990   -1.7860    4.1050 C   0  0  0  0  0  0
   -0.1150   -2.2150    4.5240 H   0  0  0  0  0  0
    1.0000   -0.8370    4.6120 H   0  0  0  0  0  0
    1.6190   -2.4930    4.2640 H   0  0  0  0  0  0
    2.6790   -2.8460   -0.4020 C   0  0  0  0  0  0
    2.1710   -3.6890    0.3220 O   0  0  0  0  0  0
    3.3520   -3.0910   -1.5590 O   0  0  0  0  0  0
    3.4570   -4.4750   -1.8970 C   0  0  0  0  0  0
    4.0190   -4.5550   -2.8310 H   0  0  0  0  0  0
    2.4630   -4.9070   -2.0520 H   0  0  0  0  0  0
    3.9990   -5.0190   -1.1170 H   0  0  0  0  0  0
   -0.1720    1.9310    1.8550 C   0  0  0  0  0  0
   -1.0620    2.9050    2.1540 O   0  0  0  0  0  0
   -1.6030    3.2530    1.4220 H   0  0  0  0  0  0
    0.5010    1.4230    2.7390 O   0  0  0  0  0  0
    0.3310    5.6740   -2.1990 C   0  0  0  0  0  0
    0.6960    5.1130   -3.0480 H   0  0  0  0  0  0
   -0.2290    6.9290   -2.2360 C   0  0  0  0  0  0
   -0.4390    7.6320   -3.0290 H   0  0  0  0  0  0
   -0.5760    7.3310   -0.9880 O   0  0  0  0  0  0
   -0.2340    6.3260   -0.1420 C   0  0  0  0  0  0
   -0.4480    6.5070    0.9020 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 23  1  0  0  0
  1 29  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4  9  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
  8 49  1  0  0  0
  8 54  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 17  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  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 31  1  0  0  0
 24 25  2  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 48  2  0  0  0
 46 47  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 53 54  1  0  0  0
 54 55  1  0  0  0
M  END
> <s_m_entry_id>
670

> <s_m_entry_name>
CamMedNP_druglike.672

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   402.443

> <r_qp_dipole>
     8.162

> <r_qp_SASA>
   636.495

> <r_qp_FOSA>
   333.695

> <r_qp_FISA>
    89.913

> <r_qp_PISA>
   212.886

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1188.400

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0560560

> <r_qp_ACxDN^.5/SA>
   0.0102120

> <r_qp_glob>
   0.8524690

> <r_qp_QPpolrz>
    39.586

> <r_qp_QPlogPC16>
    11.632

> <r_qp_QPlogPoct>
    18.574

> <r_qp_QPlogPw>
     9.854

> <r_qp_QPlogPo/w>
     4.179

> <r_qp_QPlogS>
    -4.518

> <r_qp_CIQPlogS>
    -5.305

> <r_qp_QPlogHERG>
    -3.127

> <r_qp_QPPCaco>
   352.250

> <r_qp_QPlogBB>
    -0.623

> <r_qp_QPPMDCK>
   203.699

> <r_qp_QPlogKp>
    -1.851

> <r_qp_IP(eV)>
     9.420

> <r_qp_EA(eV)>
     0.515

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.172

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.996

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.599

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.172309

$$$$
BNG_UY_010_1
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    1.2470    0.7230    0.0740 C   0  0  2  0  0  0
    1.2130    0.6570   -1.0300 H   0  0  0  0  0  0
   -0.0880    1.5380    0.3700 C   0  0  1  0  0  0
   -0.1490    2.8230   -0.5520 C   0  0  0  0  0  0
    0.8230    3.9800   -0.2690 C   0  0  0  0  0  0
    1.7950    3.7720   -0.7290 H   0  0  0  0  0  0
    0.9860    4.1060    0.8060 H   0  0  0  0  0  0
    0.3260    5.2710   -0.8340 C   0  0  0  0  0  0
   -1.1620    3.2370   -0.5330 H   0  0  0  0  0  0
   -0.0080    2.5120   -1.5980 H   0  0  0  0  0  0
   -1.3150    0.6290   -0.0460 C   0  0  2  0  0  0
   -1.2870    0.5460   -1.1430 H   0  0  0  0  0  0
   -2.7140    1.1710    0.2960 C   0  0  0  0  0  0
   -2.8960    2.1620   -0.1260 H   0  0  0  0  0  0
   -2.8800    1.2140    1.3770 H   0  0  0  0  0  0
   -3.4860    0.5130   -0.1200 H   0  0  0  0  0  0
   -1.2280   -0.8000    0.4920 C   0  0  0  0  0  0
   -2.0740   -1.3860    0.1080 H   0  0  0  0  0  0
   -1.3440   -0.7930    1.5800 H   0  0  0  0  0  0
    0.0530   -1.5120    0.0710 C   0  0  0  0  0  0
    0.0550   -1.6020   -1.0240 H   0  0  0  0  0  0
    0.0020   -2.5360    0.4580 H   0  0  0  0  0  0
    1.3380   -0.7940    0.5370 C   0  0  1  0  0  0
    2.5980   -1.3930   -0.1400 C   0  0  0  0  0  0
    3.6780   -0.6290   -0.4050 C   0  0  0  0  0  0
    4.5910   -1.0340   -0.8320 H   0  0  0  0  0  0
    3.7170    0.7530    0.0290 C   0  0  0  0  0  0
    4.6880    1.2090    0.1950 H   0  0  0  0  0  0
    2.5800    1.4070    0.3180 C   0  0  0  0  0  0
    2.6440    2.3940    0.7590 H   0  0  0  0  0  0
    1.6370   -1.0010    2.0520 C   0  0  0  0  0  0
    2.6980   -0.7230    2.6040 O   0  0  0  0  0  0
    0.5890   -1.5760    2.7080 O   0  0  0  0  0  0
    0.7990   -1.7860    4.1050 C   0  0  0  0  0  0
   -0.1150   -2.2150    4.5240 H   0  0  0  0  0  0
    1.0000   -0.8370    4.6120 H   0  0  0  0  0  0
    1.6190   -2.4930    4.2640 H   0  0  0  0  0  0
    2.6790   -2.8460   -0.4020 C   0  0  0  0  0  0
    2.1710   -3.6890    0.3220 O   0  0  0  0  0  0
    3.3520   -3.0910   -1.5590 O   0  0  0  0  0  0
    3.4570   -4.4750   -1.8970 C   0  0  0  0  0  0
    4.0190   -4.5550   -2.8310 H   0  0  0  0  0  0
    2.4630   -4.9070   -2.0520 H   0  0  0  0  0  0
    3.9990   -5.0190   -1.1170 H   0  0  0  0  0  0
   -0.1720    1.9310    1.8550 C   0  0  0  0  0  0
   -1.0620    2.9050    2.1540 O   0  0  0  0  0  0
   -1.6030    3.2530    1.4220 H   0  0  0  0  0  0
    0.5010    1.4230    2.7390 O   0  0  0  0  0  0
    0.3310    5.6740   -2.1990 C   0  0  0  0  0  0
    0.6960    5.1130   -3.0480 H   0  0  0  0  0  0
   -0.2290    6.9290   -2.2360 C   0  0  0  0  0  0
   -0.4390    7.6320   -3.0290 H   0  0  0  0  0  0
   -0.5760    7.3310   -0.9880 O   0  0  0  0  0  0
   -0.2340    6.3260   -0.1420 C   0  0  0  0  0  0
   -0.4480    6.5070    0.9020 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 23  1  0  0  0
  1 29  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4  9  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
  8 49  1  0  0  0
  8 54  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 17  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  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 31  1  0  0  0
 24 25  2  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 48  2  0  0  0
 46 47  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 53 54  1  0  0  0
 54 55  1  0  0  0
M  END
> <s_m_entry_id>
671

> <s_m_entry_name>
CamMedNP_druglike.673

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   402.443

> <r_qp_dipole>
     8.162

> <r_qp_SASA>
   636.495

> <r_qp_FOSA>
   333.695

> <r_qp_FISA>
    89.913

> <r_qp_PISA>
   212.886

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1188.400

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0560560

> <r_qp_ACxDN^.5/SA>
   0.0102120

> <r_qp_glob>
   0.8524690

> <r_qp_QPpolrz>
    39.586

> <r_qp_QPlogPC16>
    11.632

> <r_qp_QPlogPoct>
    18.574

> <r_qp_QPlogPw>
     9.854

> <r_qp_QPlogPo/w>
     4.179

> <r_qp_QPlogS>
    -4.518

> <r_qp_CIQPlogS>
    -5.305

> <r_qp_QPlogHERG>
    -3.127

> <r_qp_QPPCaco>
   352.250

> <r_qp_QPlogBB>
    -0.623

> <r_qp_QPPMDCK>
   203.699

> <r_qp_QPlogKp>
    -1.851

> <r_qp_IP(eV)>
     9.420

> <r_qp_EA(eV)>
     0.515

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.172

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.996

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.599

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.172309

$$$$
PTA_UDS_147
                    3D
 Structure written by MMmdl.
 44 46  0  0  1  0            999 V2000
    1.4140    0.7310   -0.1000 C   0  0  0  0  0  0
    0.1890    1.3970   -0.2140 C   0  0  0  0  0  0
    0.1710    2.3580   -0.7180 H   0  0  0  0  0  0
   -0.9710    0.8220    0.3140 C   0  0  0  0  0  0
   -2.2260    1.3640    0.2720 O   0  0  0  0  0  0
   -2.3690    2.6220   -0.3770 C   0  0  0  0  0  0
   -3.4240    2.9060   -0.3260 H   0  0  0  0  0  0
   -2.0920    2.5540   -1.4340 H   0  0  0  0  0  0
   -1.7900    3.3970    0.1350 H   0  0  0  0  0  0
   -0.8940   -0.4210    0.9540 C   0  0  0  0  0  0
   -1.7910   -0.8770    1.3660 H   0  0  0  0  0  0
    0.3270   -1.0770    1.0620 C   0  0  0  0  0  0
    0.3480   -2.2930    1.6930 O   0  0  0  0  0  0
    1.2820   -2.6180    1.6700 H   0  0  0  0  0  0
    1.4810   -0.4980    0.5370 C   0  0  0  0  0  0
    2.7740   -1.1720    0.6450 C   0  0  0  0  0  0
    2.8120   -2.2720    1.1930 O   0  0  0  0  0  0
    3.9530   -0.4780    0.0720 C   0  0  0  0  0  0
    5.2070   -1.0630    0.1320 O   0  0  0  0  0  0
    5.6200   -1.3690    1.4610 C   0  0  0  0  0  0
    6.7110   -1.4560    1.4590 H   0  0  0  0  0  0
    5.2120   -2.3300    1.7830 H   0  0  0  0  0  0
    5.3460   -0.5760    2.1660 H   0  0  0  0  0  0
    3.7420    0.6980   -0.5500 C   0  0  0  0  0  0
    4.8330    1.4620   -1.1880 C   0  0  0  0  0  0
    2.5150    1.3400   -0.6410 O   0  0  0  0  0  0
    5.6610    0.8770   -2.1620 C   0  0  0  0  0  0
    5.4780   -0.1600   -2.4310 H   0  0  0  0  0  0
    6.6850    1.6080   -2.7850 C   0  0  0  0  0  0
    7.4920    1.1040   -3.7700 O   0  0  0  0  0  0
    7.3270   -0.2590   -4.1400 C   0  0  0  0  0  0
    8.0690   -0.4870   -4.9110 H   0  0  0  0  0  0
    6.3360   -0.4330   -4.5710 H   0  0  0  0  0  0
    7.5150   -0.9250   -3.2910 H   0  0  0  0  0  0
    6.8840    2.9480   -2.4120 C   0  0  0  0  0  0
    7.8260    3.7970   -2.9400 O   0  0  0  0  0  0
    9.1310    3.2400   -3.0700 C   0  0  0  0  0  0
    9.8500    4.0580   -2.9710 H   0  0  0  0  0  0
    9.2620    2.8080   -4.0660 H   0  0  0  0  0  0
    9.3570    2.5050   -2.2890 H   0  0  0  0  0  0
    6.0380    3.5450   -1.4710 C   0  0  0  0  0  0
    6.1780    4.5910   -1.2080 H   0  0  0  0  0  0
    5.0240    2.8080   -0.8600 C   0  0  0  0  0  0
    4.3870    3.2950   -0.1240 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 26  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 15  2  0  0  0
 13 14  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 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
 24 26  1  0  0  0
 25 27  2  0  0  0
 25 43  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
672

> <s_m_entry_name>
CamMedNP_druglike.674

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   358.347

> <r_qp_dipole>
     3.752

> <r_qp_SASA>
   609.755

> <r_qp_FOSA>
   349.090

> <r_qp_FISA>
    72.759

> <r_qp_PISA>
   187.907

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1077.339

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0130670

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8335110

> <r_qp_QPpolrz>
    35.545

> <r_qp_QPlogPC16>
    10.048

> <r_qp_QPlogPoct>
    14.242

> <r_qp_QPlogPw>
     7.028

> <r_qp_QPlogPo/w>
     3.483

> <r_qp_QPlogS>
    -4.209

> <r_qp_CIQPlogS>
    -5.207

> <r_qp_QPlogHERG>
    -5.122

> <r_qp_QPPCaco>
  2022.682

> <r_qp_QPlogBB>
    -0.436

> <r_qp_QPPMDCK>
  1059.306

> <r_qp_QPlogKp>
    -1.718

> <r_qp_IP(eV)>
     9.056

> <r_qp_EA(eV)>
     0.888

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.129

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.765

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.423334

$$$$
BNG_UY_015
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    1.0290    0.8480   -0.2250 C   0  0  2  0  0  0
    1.0250    0.6640   -1.3150 H   0  0  0  0  0  0
   -0.4020    1.4290    0.0470 C   0  0  1  0  0  0
   -0.6500    2.6970   -0.8000 C   0  0  0  0  0  0
    0.1530    2.8940   -1.5190 H   0  0  0  0  0  0
   -0.8610    3.8400    0.1770 C   0  0  2  0  0  0
    0.0500    5.0010   -0.0500 C   0  0  0  0  0  0
   -1.8960    4.2000    0.1060 H   0  0  0  0  0  0
   -1.5370    2.6060   -1.4390 H   0  0  0  0  0  0
   -1.4900    0.3610   -0.2940 C   0  0  2  0  0  0
   -1.4920    0.2420   -1.3880 H   0  0  0  0  0  0
   -2.9210    0.7620    0.1050 C   0  0  0  0  0  0
   -3.2160    1.7240   -0.3240 H   0  0  0  0  0  0
   -3.0350    0.8270    1.1920 H   0  0  0  0  0  0
   -3.6380    0.0160   -0.2540 H   0  0  0  0  0  0
   -1.1850   -1.0240    0.2890 C   0  0  0  0  0  0
   -1.9060   -1.7480   -0.1120 H   0  0  0  0  0  0
   -1.3460   -1.0180    1.3720 H   0  0  0  0  0  0
    0.2210   -1.5220   -0.0420 C   0  0  0  0  0  0
    0.2920   -1.6700   -1.1290 H   0  0  0  0  0  0
    0.3290   -2.5190    0.4000 H   0  0  0  0  0  0
    1.3440   -0.5600    0.4220 C   0  0  1  0  0  0
    2.7250   -1.0300   -0.0620 C   0  0  0  0  0  0
    3.6670   -0.1860   -0.5230 C   0  0  0  0  0  0
    4.6430   -0.5590   -0.8290 H   0  0  0  0  0  0
    3.4950    1.2980   -0.6230 C   0  0  0  0  0  0
    3.5280    1.5670   -1.6860 H   0  0  0  0  0  0
    4.3460    1.7980   -0.1460 H   0  0  0  0  0  0
    2.1960    1.8350   -0.0130 C   0  0  0  0  0  0
    2.0020    2.8010   -0.4860 H   0  0  0  0  0  0
    2.3380    2.0570    1.0480 H   0  0  0  0  0  0
    1.5360   -0.5250    1.9620 C   0  0  0  0  0  0
    2.3440    0.2000    2.5360 O   0  0  0  0  0  0
    0.7500   -1.4330    2.6030 O   0  0  0  0  0  0
    0.8950   -1.4500    4.0230 C   0  0  0  0  0  0
    0.1870   -2.1800    4.4270 H   0  0  0  0  0  0
    0.6600   -0.4690    4.4480 H   0  0  0  0  0  0
    1.9080   -1.7600    4.2980 H   0  0  0  0  0  0
    3.0870   -2.4590    0.0750 C   0  0  0  0  0  0
    2.6510   -3.2250    0.9180 O   0  0  0  0  0  0
    3.9500   -2.8820   -0.8710 O   0  0  0  0  0  0
    4.0910   -3.8310   -0.6720 H   0  0  0  0  0  0
   -0.5550    1.9500    1.4620 C   0  0  0  0  0  0
   -0.7100    3.2960    1.4880 O   0  0  0  0  0  0
   -0.5590    1.2680    2.4740 O   0  0  0  0  0  0
   -0.0350    5.9700   -1.0920 C   0  0  0  0  0  0
   -0.7720    6.0270   -1.8810 H   0  0  0  0  0  0
    1.0160    6.8370   -0.9080 C   0  0  0  0  0  0
    1.3640    7.7150   -1.4330 H   0  0  0  0  0  0
    1.7450    6.4740    0.1770 O   0  0  0  0  0  0
    1.1530    5.3700    0.6960 C   0  0  0  0  0  0
    1.6240    4.9610    1.5790 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 22  1  0  0  0
  1 29  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 44  1  0  0  0
  7 46  1  0  0  0
  7 51  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 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  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 32  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 33  2  0  0  0
 32 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
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
673

> <s_m_entry_name>
CamMedNP_druglike.675

> <i_qp_#stars>
0

> <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>
   388.416

> <r_qp_dipole>
     7.603

> <r_qp_SASA>
   568.257

> <r_qp_FOSA>
   301.889

> <r_qp_FISA>
   114.589

> <r_qp_PISA>
   151.779

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1083.033

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.500

> <r_qp_dip^2/V>
   0.0533780

> <r_qp_ACxDN^.5/SA>
   0.0131980

> <r_qp_glob>
   0.8975280

> <r_qp_QPpolrz>
    37.354

> <r_qp_QPlogPC16>
    10.546

> <r_qp_QPlogPoct>
    18.564

> <r_qp_QPlogPw>
    11.309

> <r_qp_QPlogPo/w>
     2.894

> <r_qp_QPlogS>
    -3.651

> <r_qp_CIQPlogS>
    -4.602

> <r_qp_QPlogHERG>
    -2.106

> <r_qp_QPPCaco>
   205.519

> <r_qp_QPlogBB>
    -0.505

> <r_qp_QPPMDCK>
   113.779

> <r_qp_QPlogKp>
    -2.905

> <r_qp_IP(eV)>
     9.572

> <r_qp_EA(eV)>
     0.146

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.102

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.288

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.876

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.108106

$$$$
LBS_UY_040_1
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    1.1530    1.3740   -0.1810 C   0  0  1  0  0  0
    1.7230    1.5210    0.7450 H   0  0  0  0  0  0
   -0.0330    2.3260   -0.2270 C   0  0  2  0  0  0
   -0.3070    2.6240   -1.2460 H   0  0  0  0  0  0
    0.2740    3.4830    0.5230 O   0  0  0  0  0  0
   -0.4870    4.0750    0.4020 H   0  0  0  0  0  0
   -1.1450    1.6470    0.3570 O   0  0  0  0  0  0
   -0.8550    0.2390    0.4380 C   0  0  2  0  0  0
   -1.6600   -0.2790   -0.0980 H   0  0  0  0  0  0
   -0.8750   -0.2170    1.8820 C   0  0  0  0  0  0
    0.4890    0.0260   -0.2430 C   0  0  1  0  0  0
    1.1020   -0.7600    0.2120 H   0  0  0  0  0  0
    0.3870   -0.2150   -1.7410 C   0  0  0  0  0  0
   -0.5240    0.2060   -2.1800 H   0  0  0  0  0  0
    0.4190   -1.2800   -1.9890 H   0  0  0  0  0  0
    1.5080    0.4460   -2.3420 O   0  0  0  0  0  0
    2.0140    1.4440   -1.4340 C   0  0  2  0  0  0
    1.9190    2.4110   -1.9430 H   0  0  0  0  0  0
    3.4820    1.2120   -1.1440 C   0  0  0  0  0  0
    4.2920    2.2940   -0.7630 C   0  0  0  0  0  0
    3.8660    3.2930   -0.6850 H   0  0  0  0  0  0
    5.6510    2.1160   -0.4700 C   0  0  0  0  0  0
    6.2240    2.9900   -0.1790 H   0  0  0  0  0  0
    6.2320    0.8490   -0.5540 C   0  0  0  0  0  0
    7.5460    0.5610   -0.2920 O   0  0  0  0  0  0
    8.3860    1.6380    0.1000 C   0  0  0  0  0  0
    9.3900    1.2350    0.2680 H   0  0  0  0  0  0
    8.0450    2.0840    1.0400 H   0  0  0  0  0  0
    8.4590    2.3910   -0.6920 H   0  0  0  0  0  0
    5.4220   -0.2300   -0.9390 C   0  0  0  0  0  0
    5.9320   -1.5040   -0.9990 O   0  0  0  0  0  0
    6.4250   -1.7630   -2.3130 C   0  0  0  0  0  0
    6.8390   -2.7760   -2.3200 H   0  0  0  0  0  0
    7.2270   -1.0690   -2.5860 H   0  0  0  0  0  0
    5.6180   -1.7230   -3.0540 H   0  0  0  0  0  0
    4.0620   -0.0590   -1.2130 C   0  0  0  0  0  0
    3.4640   -0.9240   -1.4880 H   0  0  0  0  0  0
   -1.3400   -1.5010    2.1980 C   0  0  0  0  0  0
   -1.6890   -2.1660    1.4120 H   0  0  0  0  0  0
   -1.3920   -1.9460    3.5270 C   0  0  0  0  0  0
   -1.8740   -3.2230    3.6800 O   0  0  0  0  0  0
   -2.8730   -3.3490    4.6900 C   0  0  0  0  0  0
   -3.5530   -4.1500    4.3840 H   0  0  0  0  0  0
   -3.4690   -2.4380    4.8150 H   0  0  0  0  0  0
   -2.4170   -3.6500    5.6370 H   0  0  0  0  0  0
   -0.9200   -1.1330    4.5700 C   0  0  0  0  0  0
   -0.9350   -1.6610    5.8340 O   0  0  0  0  0  0
   -0.4470   -0.8530    6.8970 C   0  0  0  0  0  0
   -0.5360   -1.4300    7.8230 H   0  0  0  0  0  0
   -1.0490    0.0540    7.0120 H   0  0  0  0  0  0
    0.6120   -0.6120    6.7560 H   0  0  0  0  0  0
   -0.4460    0.1450    4.2550 C   0  0  0  0  0  0
   -0.0720    0.8220    5.0170 H   0  0  0  0  0  0
   -0.4290    0.5990    2.9290 C   0  0  0  0  0  0
   -0.0640    1.6030    2.7250 H   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 17  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  5  6  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
 10 38  2  0  0  0
 10 54  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 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  2  0  0  0
 19 36  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
 24 30  1  0  0  0
 25 26  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 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 46  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 52  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
M  END
> <s_m_entry_id>
674

> <s_m_entry_name>
CamMedNP_druglike.676

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   402.443

> <r_qp_dipole>
     4.063

> <r_qp_SASA>
   643.279

> <r_qp_FOSA>
   454.697

> <r_qp_FISA>
    40.580

> <r_qp_PISA>
   148.002

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1201.443

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     8.100

> <r_qp_dip^2/V>
   0.0137390

> <r_qp_ACxDN^.5/SA>
   0.0125920

> <r_qp_glob>
   0.8496380

> <r_qp_QPpolrz>
    40.131

> <r_qp_QPlogPC16>
    10.942

> <r_qp_QPlogPoct>
    18.726

> <r_qp_QPlogPw>
    10.890

> <r_qp_QPlogPo/w>
     3.340

> <r_qp_QPlogS>
    -4.209

> <r_qp_CIQPlogS>
    -4.960

> <r_qp_QPlogHERG>
    -4.671

> <r_qp_QPPCaco>
  4083.925

> <r_qp_QPlogBB>
    -0.113

> <r_qp_QPPMDCK>
  2263.877

> <r_qp_QPlogKp>
    -1.266

> <r_qp_IP(eV)>
     8.928

> <r_qp_EA(eV)>
    -0.163

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.088

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.249

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
1.347327

$$$$
BNG_UY_039_1
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    0.3020    1.0330   -1.1360 C   0  0  1  0  0  0
   -0.6910    1.3510   -2.1090 O   0  0  0  0  0  0
   -1.4730    0.8300   -1.8330 H   0  0  0  0  0  0
   -0.3210    1.1950    0.2550 C   0  0  0  0  0  0
    0.4140    1.5030    1.0030 H   0  0  0  0  0  0
   -1.1310    1.9330    0.2560 H   0  0  0  0  0  0
   -0.8230   -0.2270    0.5310 C   0  0  2  0  0  0
   -2.0390   -0.3460   -0.2440 O   0  0  0  0  0  0
   -2.7660   -1.5590   -0.0880 C   0  0  0  0  0  0
   -3.5600   -1.5740   -0.8400 H   0  0  0  0  0  0
   -3.2380   -1.6000    0.8970 H   0  0  0  0  0  0
   -2.1330   -2.4350   -0.2410 H   0  0  0  0  0  0
   -1.0790   -0.4560    2.0190 C   0  0  0  0  0  0
   -1.2760   -1.5140    2.2260 H   0  0  0  0  0  0
   -1.9580    0.1070    2.3520 H   0  0  0  0  0  0
   -0.2300   -0.1520    2.6390 H   0  0  0  0  0  0
    0.3230   -1.0510   -0.0990 C   0  0  1  0  0  0
    0.6270   -0.3460   -1.3100 O   0  0  0  0  0  0
    0.0130   -2.0600   -0.3840 H   0  0  0  0  0  0
    1.5950   -1.1310    0.7630 C   0  0  0  0  0  0
    1.7900   -0.1720    1.2510 H   0  0  0  0  0  0
    1.3940   -1.8400    1.5770 H   0  0  0  0  0  0
    2.8920   -1.5540    0.0670 C   0  0  2  0  0  0
    3.6800   -1.4590    0.8320 H   0  0  0  0  0  0
    3.3580   -0.8820   -1.2300 C   0  0  2  0  0  0
    2.6230   -0.9540   -2.0390 H   0  0  0  0  0  0
    4.3710   -1.9380   -1.6000 C   0  0  0  0  0  0
    5.5800   -1.8730   -2.1620 C   0  0  0  0  0  0
    6.1730   -2.7700   -2.3230 H   0  0  0  0  0  0
    6.0240   -0.9380   -2.4790 H   0  0  0  0  0  0
    3.8400    0.5810   -1.1040 C   0  0  1  0  0  0
    4.2260    1.0540   -2.4200 O   0  0  0  0  0  0
    4.7130    0.5740   -0.4380 H   0  0  0  0  0  0
    2.8100    1.5920   -0.5860 C   0  0  0  0  0  0
    3.0740    2.3150    0.5180 C   0  0  0  0  0  0
    2.3930    3.0840    0.8720 H   0  0  0  0  0  0
    3.9870    2.1750    1.0900 H   0  0  0  0  0  0
    1.5570    1.8850   -1.4140 C   0  0  0  0  0  0
    1.2850    2.9440   -1.3020 H   0  0  0  0  0  0
    1.8150    1.7880   -2.4770 H   0  0  0  0  0  0
    5.3800    1.7670   -2.5170 C   0  0  0  0  0  0
    5.5650    2.3440   -3.8730 C   0  0  0  0  0  0
    6.3810    3.6090   -3.8790 C   0  0  0  0  0  0
    6.4450    4.0560   -4.8770 H   0  0  0  0  0  0
    7.4030    3.4100   -3.5410 H   0  0  0  0  0  0
    5.9330    4.3560   -3.2150 H   0  0  0  0  0  0
    5.0790    1.8310   -5.0160 C   0  0  0  0  0  0
    5.2720    2.3780   -5.9390 H   0  0  0  0  0  0
    4.3170    0.5630   -5.2330 C   0  0  0  0  0  0
    3.2420    0.7640   -5.2580 H   0  0  0  0  0  0
    4.5280   -0.1980   -4.4800 H   0  0  0  0  0  0
    4.6020    0.1310   -6.1990 H   0  0  0  0  0  0
    6.1630    1.9800   -1.6020 O   0  0  0  0  0  0
    3.8260   -3.2330   -1.1380 C   0  0  0  0  0  0
    2.8180   -2.9520   -0.2620 O   0  0  0  0  0  0
    4.1900   -4.3460   -1.4790 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1 18  1  0  0  0
  1 38  1  0  0  0
  2  3  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 13  1  0  0  0
  7 17  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  1  0  0  0
 13 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 55  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 31  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 32 41  1  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 53  2  0  0  0
 42 43  1  0  0  0
 42 47  2  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
M  END
> <s_m_entry_id>
675

> <s_m_entry_name>
CamMedNP_druglike.677

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   392.448

> <r_qp_dipole>
     5.051

> <r_qp_SASA>
   613.623

> <r_qp_FOSA>
   440.745

> <r_qp_FISA>
   121.391

> <r_qp_PISA>
    51.487

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1186.682

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0215010

> <r_qp_ACxDN^.5/SA>
   0.0118150

> <r_qp_glob>
   0.8833910

> <r_qp_QPpolrz>
    38.618

> <r_qp_QPlogPC16>
    10.755

> <r_qp_QPlogPoct>
    18.204

> <r_qp_QPlogPw>
     9.875

> <r_qp_QPlogPo/w>
     2.951

> <r_qp_QPlogS>
    -4.015

> <r_qp_CIQPlogS>
    -4.308

> <r_qp_QPlogHERG>
    -3.664

> <r_qp_QPPCaco>
   699.433

> <r_qp_QPlogBB>
    -0.775

> <r_qp_QPPMDCK>
   336.155

> <r_qp_QPlogKp>
    -3.095

> <r_qp_IP(eV)>
    10.146

> <r_qp_EA(eV)>
     0.089

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.239

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.138

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.973

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.030463

$$$$
LBS_UY_104
                    3D
 Structure written by MMmdl.
 45 50  0  0  1  0            999 V2000
    0.5290    0.4470   -0.3420 C   0  0  1  0  0  0
    0.8000    0.8970    0.6220 H   0  0  0  0  0  0
    1.2360    1.2180   -1.4350 C   0  0  0  0  0  0
   -0.9060    0.6070   -0.4270 O   0  0  0  0  0  0
   -1.5250   -0.6790   -0.2860 C   0  0  0  0  0  0
   -1.8580   -0.9910   -1.2820 H   0  0  0  0  0  0
   -2.4040   -0.5930    0.3580 H   0  0  0  0  0  0
   -0.4740   -1.6240    0.2530 C   0  0  1  0  0  0
   -0.6840   -2.6560   -0.0520 H   0  0  0  0  0  0
    0.8010   -1.0750   -0.3360 C   0  0  1  0  0  0
    1.0040   -1.6410   -1.6250 O   0  0  0  0  0  0
    1.7720   -1.2070   -2.0380 H   0  0  0  0  0  0
   -0.2280   -1.5040    1.7590 C   0  0  1  0  0  0
   -0.9040   -2.6040    2.5490 C   0  0  0  0  0  0
   -0.5590   -0.5340    2.1520 H   0  0  0  0  0  0
    1.2050   -1.5340    1.9510 O   0  0  0  0  0  0
    1.8430   -1.5290    0.6660 C   0  0  0  0  0  0
    2.1920   -2.5460    0.4550 H   0  0  0  0  0  0
    2.7200   -0.8770    0.6980 H   0  0  0  0  0  0
    2.5340    1.7120   -1.2090 C   0  0  0  0  0  0
    3.0370    1.5790   -0.2570 H   0  0  0  0  0  0
    3.1640    2.3880   -2.2350 C   0  0  0  0  0  0
    2.5610    2.5810   -3.4550 C   0  0  0  0  0  0
    1.2940    2.1100   -3.7190 C   0  0  0  0  0  0
    0.8280    2.2680   -4.6840 H   0  0  0  0  0  0
    0.6300    1.4220   -2.6980 C   0  0  0  0  0  0
   -0.3710    1.0380   -2.8860 H   0  0  0  0  0  0
    4.4120    2.9270   -2.1830 O   0  0  0  0  0  0
    4.5210    3.4910   -3.5070 C   0  0  0  0  0  0
    5.3890    3.0450   -4.0070 H   0  0  0  0  0  0
    4.6840    4.5710   -3.4160 H   0  0  0  0  0  0
    3.3530    3.2670   -4.3220 O   0  0  0  0  0  0
   -2.1860   -2.3760    3.1050 C   0  0  0  0  0  0
   -2.6710   -1.4090    2.9830 H   0  0  0  0  0  0
   -2.8530   -3.3760    3.8190 C   0  0  0  0  0  0
   -3.8330   -3.2030    4.2490 H   0  0  0  0  0  0
   -2.2220   -4.5920    3.9590 C   0  0  0  0  0  0
   -0.9800   -4.8290    3.4210 C   0  0  0  0  0  0
   -0.2980   -3.8620    2.7120 C   0  0  0  0  0  0
    0.6820   -4.0750    2.2980 H   0  0  0  0  0  0
   -2.7180   -5.6750    4.6150 O   0  0  0  0  0  0
   -1.6450   -6.6200    4.4310 C   0  0  0  0  0  0
   -2.0380   -7.5010    3.9100 H   0  0  0  0  0  0
   -1.2770   -6.9300    5.4160 H   0  0  0  0  0  0
   -0.5380   -6.0910    3.6710 O   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 10  1  0  0  0
  3 20  2  0  0  0
  3 26  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
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 13  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 14 33  2  0  0  0
 14 39  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 28  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
676

> <s_m_entry_name>
CamMedNP_druglike.678

> <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>
   370.358

> <r_qp_dipole>
     1.337

> <r_qp_SASA>
   502.647

> <r_qp_FOSA>
   252.947

> <r_qp_FISA>
    29.987

> <r_qp_PISA>
   219.714

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   959.834

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.150

> <r_qp_dip^2/V>
   0.0018620

> <r_qp_ACxDN^.5/SA>
   0.0142250

> <r_qp_glob>
   0.9361940

> <r_qp_QPpolrz>
    33.715

> <r_qp_QPlogPC16>
     9.538

> <r_qp_QPlogPoct>
    16.178

> <r_qp_QPlogPw>
    10.914

> <r_qp_QPlogPo/w>
     2.456

> <r_qp_QPlogS>
    -2.856

> <r_qp_CIQPlogS>
    -4.929

> <r_qp_QPlogHERG>
    -3.612

> <r_qp_QPPCaco>
  5146.785

> <r_qp_QPlogBB>
     0.275

> <r_qp_QPPMDCK>
  2906.941

> <r_qp_QPlogKp>
    -1.202

> <r_qp_IP(eV)>
     9.063

> <r_qp_EA(eV)>
     0.160

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.118

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.460

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
0

> <i_qp_#in56>
26

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
32.384626

$$$$
BNG_UY_XX62
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    0.2700    1.5220   -1.0260 C   0  0  0  0  0  0
    1.1190    2.1790   -1.2720 H   0  0  0  0  0  0
   -0.2720    1.5130   -1.9800 H   0  0  0  0  0  0
   -0.5300    2.3280    0.0450 C   0  0  0  0  0  0
    0.1350    2.9880    1.0090 C   0  0  0  0  0  0
    1.2200    2.9610    1.0660 H   0  0  0  0  0  0
   -0.3840    3.5710    1.7640 H   0  0  0  0  0  0
   -2.1030    2.3950   -0.0180 C   0  0  0  0  0  0
   -2.3700    2.9000   -0.9550 H   0  0  0  0  0  0
   -2.5330    3.0000    0.7880 H   0  0  0  0  0  0
   -2.4460    0.9420   -0.0300 C   0  0  3  0  0  0
   -2.3200    0.6140   -1.3710 O   0  0  0  0  0  0
   -3.0060   -0.0740   -1.4680 H   0  0  0  0  0  0
   -1.6460   -0.8760    0.7850 C   0  0  2  0  0  0
   -0.8670   -0.1010    0.8040 H   0  0  0  0  0  0
   -2.8260   -0.3830    0.0710 O   0  0  0  0  0  0
   -0.7340   -1.8660    0.1290 C   0  0  1  0  0  0
   -1.3690   -3.0240   -0.3860 O   0  0  0  0  0  0
    0.0040   -2.1920    0.8800 H   0  0  0  0  0  0
   -0.0020   -1.2150   -1.0950 C   0  0  2  0  0  0
   -0.7190   -0.9140   -1.8650 H   0  0  0  0  0  0
    0.5220   -2.5280   -1.6170 C   0  0  0  0  0  0
    1.6520   -2.8910   -2.2280 C   0  0  0  0  0  0
    1.8260   -3.9240   -2.5190 H   0  0  0  0  0  0
    2.4370   -2.1890   -2.4730 H   0  0  0  0  0  0
    0.9000    0.0610   -0.7660 C   0  0  1  0  0  0
    2.0680    0.0160   -1.6330 O   0  0  0  0  0  0
    1.2300   -0.0100    0.2780 H   0  0  0  0  0  0
    3.2330    0.5050   -1.1210 C   0  0  0  0  0  0
    4.3400    0.4440   -2.1100 C   0  0  0  0  0  0
    5.7130    0.6940   -1.5610 C   0  0  0  0  0  0
    6.4840    0.6160   -2.3340 H   0  0  0  0  0  0
    5.9520   -0.0370   -0.7810 H   0  0  0  0  0  0
    5.7770    1.6980   -1.1300 H   0  0  0  0  0  0
    4.1200    0.2020   -3.4100 C   0  0  0  0  0  0
    4.9400    0.1680   -4.1210 H   0  0  0  0  0  0
    3.1260    0.0390   -3.8140 H   0  0  0  0  0  0
    3.3800    0.9360    0.0140 O   0  0  0  0  0  0
   -0.5140   -3.5550   -1.3130 C   0  0  0  0  0  0
   -0.6060   -4.6640   -1.8120 O   0  0  0  0  0  0
   -2.6940    0.7640    1.6640 C   0  0  0  0  0  0
   -3.7720    0.8670    1.8620 H   0  0  0  0  0  0
   -2.1990    1.5600    2.2350 H   0  0  0  0  0  0
   -2.1570   -0.6280    2.1480 C   0  0  1  0  0  0
   -3.1300   -1.5090    2.6930 O   0  0  0  0  0  0
   -4.1780   -1.9760    1.8620 C   0  0  0  0  0  0
   -4.8170   -2.6270    2.4660 H   0  0  0  0  0  0
   -3.7880   -2.5740    1.0350 H   0  0  0  0  0  0
   -4.7980   -1.1540    1.4960 H   0  0  0  0  0  0
   -1.0640   -0.5060    3.2100 C   0  0  0  0  0  0
   -0.2670    0.1880    2.9230 H   0  0  0  0  0  0
   -0.6090   -1.4840    3.4050 H   0  0  0  0  0  0
   -1.4890   -0.1600    4.1580 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 26  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5  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  1  0  0  0
 11 16  1  0  0  0
 11 41  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
 14 44  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 18 39  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 26  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 38  2  0  0  0
 30 31  1  0  0  0
 30 35  2  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
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 50  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
M  END
> <s_m_entry_id>
677

> <s_m_entry_name>
CamMedNP_druglike.679

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   378.421

> <r_qp_dipole>
     6.960

> <r_qp_SASA>
   591.491

> <r_qp_FOSA>
   406.409

> <r_qp_FISA>
   105.166

> <r_qp_PISA>
    79.916

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.313

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0430090

> <r_qp_ACxDN^.5/SA>
   0.0114120

> <r_qp_glob>
   0.8850940

> <r_qp_QPpolrz>
    35.190

> <r_qp_QPlogPC16>
    10.313

> <r_qp_QPlogPoct>
    16.907

> <r_qp_QPlogPw>
     8.971

> <r_qp_QPlogPo/w>
     2.928

> <r_qp_QPlogS>
    -3.491

> <r_qp_CIQPlogS>
    -4.121

> <r_qp_QPlogHERG>
    -3.772

> <r_qp_QPPCaco>
   996.806

> <r_qp_QPlogBB>
    -0.753

> <r_qp_QPPMDCK>
   493.001

> <r_qp_QPlogKp>
    -2.504

> <r_qp_IP(eV)>
     8.629

> <r_qp_EA(eV)>
     0.873

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.095

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.139

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
5

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.382537

$$$$
ZTF_UY_093
                    3D
 Structure written by MMmdl.
 39 42  0  0  1  0            999 V2000
    1.0610    0.5280   -0.2710 C   0  0  0  0  0  0
   -0.1780    1.1700   -0.2590 C   0  0  0  0  0  0
   -0.2400    2.2540   -0.2490 H   0  0  0  0  0  0
   -1.3350    0.4060   -0.2520 C   0  0  0  0  0  0
   -2.5430    1.0470   -0.2350 O   0  0  0  0  0  0
   -3.2120    0.3340   -0.2550 H   0  0  0  0  0  0
   -1.2830   -0.9900   -0.2500 C   0  0  0  0  0  0
   -2.5080   -1.6110   -0.2340 O   0  0  0  0  0  0
   -2.6000   -2.6970    0.6870 C   0  0  0  0  0  0
   -3.6420   -2.7600    1.0180 H   0  0  0  0  0  0
   -1.9780   -2.5500    1.5780 H   0  0  0  0  0  0
   -2.3560   -3.6400    0.1890 H   0  0  0  0  0  0
   -0.0370   -1.6320   -0.3190 C   0  0  0  0  0  0
    0.0080   -3.0000   -0.3780 O   0  0  0  0  0  0
   -0.0120   -3.4400   -1.7380 C   0  0  0  0  0  0
    0.1180   -4.5260   -1.7390 H   0  0  0  0  0  0
    0.8050   -3.0000   -2.3210 H   0  0  0  0  0  0
   -0.9750   -3.2120   -2.2070 H   0  0  0  0  0  0
    1.1460   -0.8690   -0.2960 C   0  0  0  0  0  0
    2.4940   -1.4760   -0.3030 C   0  0  0  0  0  0
    2.6610   -2.6890   -0.2940 O   0  0  0  0  0  0
    3.6590   -0.5490   -0.3200 C   0  0  0  0  0  0
    5.0520   -1.0300   -0.3850 C   0  0  0  0  0  0
    3.3970    0.7630   -0.3050 C   0  0  0  0  0  0
    4.1560    1.5350   -0.3330 H   0  0  0  0  0  0
    2.1590    1.3490   -0.2640 O   0  0  0  0  0  0
    5.4350   -1.9550   -1.3850 C   0  0  0  0  0  0
    4.7010   -2.3210   -2.1020 H   0  0  0  0  0  0
    6.7510   -2.4240   -1.4740 C   0  0  0  0  0  0
    7.0430   -3.1340   -2.2390 H   0  0  0  0  0  0
    7.6610   -1.9550   -0.5540 C   0  0  0  0  0  0
    7.3020   -1.0600    0.4250 C   0  0  0  0  0  0
    6.0120   -0.5800    0.5380 C   0  0  0  0  0  0
    5.7630    0.1180    1.3300 H   0  0  0  0  0  0
    8.9760   -2.2980   -0.4880 O   0  0  0  0  0  0
    9.4020   -1.5200    0.6500 C   0  0  0  0  0  0
   10.2100   -0.8500    0.3340 H   0  0  0  0  0  0
    9.7900   -2.2020    1.4160 H   0  0  0  0  0  0
    8.3460   -0.7260    1.2310 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 26  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  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 23 27  2  0  0  0
 23 33  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 35  1  0  0  0
 32 33  2  0  0  0
 32 39  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
678

> <s_m_entry_name>
CamMedNP_druglike.680

> <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>
   342.304

> <r_qp_dipole>
     2.433

> <r_qp_SASA>
   515.245

> <r_qp_FOSA>
   223.257

> <r_qp_FISA>
    76.337

> <r_qp_PISA>
   215.650

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   934.974

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0063310

> <r_qp_ACxDN^.5/SA>
   0.0121300

> <r_qp_glob>
   0.8974660

> <r_qp_QPpolrz>
    30.755

> <r_qp_QPlogPC16>
     9.378

> <r_qp_QPlogPoct>
    14.724

> <r_qp_QPlogPw>
     9.684

> <r_qp_QPlogPo/w>
     2.323

> <r_qp_QPlogS>
    -3.001

> <r_qp_CIQPlogS>
    -4.759

> <r_qp_QPlogHERG>
    -4.220

> <r_qp_QPPCaco>
  1870.650

> <r_qp_QPlogBB>
    -0.309

> <r_qp_QPPMDCK>
   973.513

> <r_qp_QPlogKp>
    -1.783

> <r_qp_IP(eV)>
     8.872

> <r_qp_EA(eV)>
     0.712

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.168

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.549

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
7.645548

$$$$
AN_UY_078_1
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    1.0810    0.5770   -1.0940 C   0  0  0  0  0  0
   -0.0360    1.1020   -1.7640 C   0  0  0  0  0  0
   -0.1870    2.4580   -1.9250 O   0  0  0  0  0  0
   -1.0610    2.9960   -0.9320 C   0  0  0  0  0  0
   -0.8920    4.0760   -0.8890 H   0  0  0  0  0  0
   -0.8700    2.5820    0.0640 H   0  0  0  0  0  0
   -2.1060    2.8300   -1.2110 H   0  0  0  0  0  0
   -0.9750    0.2430   -2.3590 C   0  0  0  0  0  0
   -2.0290    0.8120   -3.0310 O   0  0  0  0  0  0
   -3.2930    0.4080   -2.5060 C   0  0  0  0  0  0
   -3.9980    1.2300   -2.6700 H   0  0  0  0  0  0
   -3.2600    0.2060   -1.4290 H   0  0  0  0  0  0
   -3.6700   -0.4640   -3.0490 H   0  0  0  0  0  0
   -0.7720   -1.1420   -2.3140 C   0  0  0  0  0  0
   -1.6510   -2.0090   -2.9140 O   0  0  0  0  0  0
   -1.3650   -2.1140   -4.3090 C   0  0  0  0  0  0
   -2.0230   -2.8820   -4.7260 H   0  0  0  0  0  0
   -0.3300   -2.4260   -4.4850 H   0  0  0  0  0  0
   -1.5720   -1.1740   -4.8310 H   0  0  0  0  0  0
    0.3340   -1.6670   -1.6320 C   0  0  0  0  0  0
    0.4490   -3.0330   -1.5500 O   0  0  0  0  0  0
    1.5760   -3.5240   -2.2770 C   0  0  0  0  0  0
    1.3280   -4.5240   -2.6430 H   0  0  0  0  0  0
    2.4410   -3.6150   -1.6130 H   0  0  0  0  0  0
    1.8280   -2.9000   -3.1430 H   0  0  0  0  0  0
    1.2550   -0.8070   -1.0150 C   0  0  0  0  0  0
    2.2920   -1.3950   -0.3320 O   0  0  0  0  0  0
    3.3500   -0.6110    0.0470 C   0  0  0  0  0  0
    3.3350    0.7820    0.0070 C   0  0  0  0  0  0
    2.0900    1.4280   -0.4360 C   0  0  0  0  0  0
    1.8790    2.6160   -0.2270 O   0  0  0  0  0  0
    4.4810   -1.2950    0.4990 C   0  0  0  0  0  0
    4.4840   -2.3810    0.5380 H   0  0  0  0  0  0
    5.6120   -0.5860    0.8980 C   0  0  0  0  0  0
    6.4940   -1.1190    1.2460 H   0  0  0  0  0  0
    5.6130    0.8070    0.8430 C   0  0  0  0  0  0
    6.5080    1.3440    1.1470 H   0  0  0  0  0  0
    4.4770    1.4890    0.3970 C   0  0  0  0  0  0
    4.5110    2.8530    0.3260 O   0  0  0  0  0  0
    5.3570    3.1830    0.6650 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  1 30  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 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
 14 20  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
 20 21  1  0  0  0
 20 26  2  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
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 38  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
679

> <s_m_entry_name>
CamMedNP_druglike.681

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   332.309

> <r_qp_dipole>
     4.208

> <r_qp_SASA>
   495.260

> <r_qp_FOSA>
   267.226

> <r_qp_FISA>
    70.106

> <r_qp_PISA>
   157.928

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   926.381

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0191110

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9279500

> <r_qp_QPpolrz>
    29.217

> <r_qp_QPlogPC16>
     8.805

> <r_qp_QPlogPoct>
    12.290

> <r_qp_QPlogPw>
     6.530

> <r_qp_QPlogPo/w>
     2.482

> <r_qp_QPlogS>
    -2.039

> <r_qp_CIQPlogS>
    -4.534

> <r_qp_QPlogHERG>
    -3.451

> <r_qp_QPPCaco>
  2143.295

> <r_qp_QPlogBB>
    -0.281

> <r_qp_QPPMDCK>
  1127.743

> <r_qp_QPlogKp>
    -1.775

> <r_qp_IP(eV)>
     9.105

> <r_qp_EA(eV)>
     0.829

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.309

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.874

> <i_qp_#NandO>
7

> <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>
24

> <r_qp_Jm>
50.919337

$$$$
AN_UY_014_1
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    1.2370    0.7160   -0.1170 C   0  0  0  0  0  0
    0.1390    1.3540    0.4770 C   0  0  0  0  0  0
    0.3420    2.4660    1.2590 O   0  0  0  0  0  0
    0.1070    3.6490    0.4970 C   0  0  0  0  0  0
    0.3420    4.5080    1.1320 H   0  0  0  0  0  0
   -0.9440    3.7300    0.1970 H   0  0  0  0  0  0
    0.7570    3.6920   -0.3840 H   0  0  0  0  0  0
   -1.1460    0.8210    0.3320 C   0  0  0  0  0  0
   -2.2040    1.4360    0.9430 O   0  0  0  0  0  0
   -3.0060    0.9110    0.7940 H   0  0  0  0  0  0
   -1.3480   -0.3260   -0.4310 C   0  0  0  0  0  0
   -2.3390   -0.7480   -0.5660 H   0  0  0  0  0  0
   -0.2560   -0.9570   -1.0280 C   0  0  0  0  0  0
   -0.4180   -1.8580   -1.6160 H   0  0  0  0  0  0
    1.0430   -0.4530   -0.8600 C   0  0  0  0  0  0
    2.2020   -1.1620   -1.5000 C   0  0  0  0  0  0
    2.1950   -0.9180   -2.5700 H   0  0  0  0  0  0
    2.0580   -2.2430   -1.4070 H   0  0  0  0  0  0
    3.5460   -0.7430   -0.8690 C   0  0  1  0  0  0
    4.7310   -1.3680   -1.6760 C   0  0  2  0  0  0
    4.4770   -1.3120   -2.7450 H   0  0  0  0  0  0
    3.5700   -1.1300    0.1600 H   0  0  0  0  0  0
    3.5240    0.7840   -0.7590 C   0  0  0  0  0  0
    3.4340    1.2670   -1.7400 H   0  0  0  0  0  0
    4.4410    1.1430   -0.2870 H   0  0  0  0  0  0
    2.4740    1.2630    0.0910 O   0  0  0  0  0  0
    4.8630   -2.8630   -1.3410 C   0  0  0  0  0  0
    4.0700   -3.4530   -0.6070 O   0  0  0  0  0  0
    5.9680   -3.6300   -2.0300 C   0  0  0  0  0  0
    5.7330   -3.6660   -3.1000 H   0  0  0  0  0  0
    5.9740   -4.6530   -1.6390 H   0  0  0  0  0  0
    7.3060   -2.9620   -1.7770 C   0  0  2  0  0  0
    8.0700   -3.4610   -2.3860 H   0  0  0  0  0  0
    7.6290   -3.0760   -0.3970 O   0  0  0  0  0  0
    9.0090   -2.8460   -0.1310 C   0  0  0  0  0  0
    9.1720   -2.9560    0.9450 H   0  0  0  0  0  0
    9.2990   -1.8330   -0.4240 H   0  0  0  0  0  0
    9.6270   -3.5830   -0.6530 H   0  0  0  0  0  0
    7.1940   -1.5070   -2.1950 C   0  0  0  0  0  0
    7.9540   -1.0430   -3.0460 O   0  0  0  0  0  0
    6.1030   -0.6860   -1.4810 C   0  0  1  0  0  0
    6.0390    0.6230   -2.0480 O   0  0  0  0  0  0
    7.0320    1.5070   -1.5360 C   0  0  0  0  0  0
    6.9110    2.4750   -2.0300 H   0  0  0  0  0  0
    8.0400    1.1390   -1.7380 H   0  0  0  0  0  0
    6.8960    1.6490   -0.4600 H   0  0  0  0  0  0
    6.3510   -0.6320   -0.4140 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 26  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 11  2  0  0  0
  9 10  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
 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 22  1  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 27  1  0  0  0
 20 41  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 39  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
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
680

> <s_m_entry_name>
CamMedNP_druglike.682

> <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>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   350.368

> <r_qp_dipole>
     4.319

> <r_qp_SASA>
   576.514

> <r_qp_FOSA>
   373.607

> <r_qp_FISA>
   107.793

> <r_qp_PISA>
    95.114

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1050.029

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     9.650

> <r_qp_dip^2/V>
   0.0177680

> <r_qp_ACxDN^.5/SA>
   0.0167380

> <r_qp_glob>
   0.8666070

> <r_qp_QPpolrz>
    34.208

> <r_qp_QPlogPC16>
     9.687

> <r_qp_QPlogPoct>
    17.830

> <r_qp_QPlogPw>
    12.574

> <r_qp_QPlogPo/w>
     1.254

> <r_qp_QPlogS>
    -2.710

> <r_qp_CIQPlogS>
    -3.013

> <r_qp_QPlogHERG>
    -4.144

> <r_qp_QPPCaco>
   941.237

> <r_qp_QPlogBB>
    -0.634

> <r_qp_QPPMDCK>
   463.363

> <r_qp_QPlogKp>
    -2.787

> <r_qp_IP(eV)>
     8.923

> <r_qp_EA(eV)>
     0.076

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.544

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.511

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.838

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
1.116109

$$$$
ZTF_UY_126
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    0.9430    0.7440    0.7680 C   0  0  0  0  0  0
   -0.2250    1.5040    0.6920 C   0  0  0  0  0  0
   -0.2580    2.5030    1.1180 H   0  0  0  0  0  0
   -1.3440    0.9800    0.0560 C   0  0  0  0  0  0
   -1.3000   -0.3030   -0.4940 C   0  0  0  0  0  0
   -0.1160   -1.0700   -0.3680 C   0  0  0  0  0  0
   -0.1160   -2.3370   -0.9100 O   0  0  0  0  0  0
   -0.4880   -3.3000    0.0800 C   0  0  0  0  0  0
   -0.3520   -4.2940   -0.3550 H   0  0  0  0  0  0
   -1.5420   -3.1910    0.3540 H   0  0  0  0  0  0
    0.1380   -3.2340    0.9770 H   0  0  0  0  0  0
    1.0460   -0.5420    0.2370 C   0  0  0  0  0  0
    2.3570   -1.2110    0.3480 C   0  0  0  0  0  0
    2.4460   -2.4570   -0.2450 O   0  0  0  0  0  0
    3.3490   -2.8060   -0.1650 H   0  0  0  0  0  0
    3.3890   -0.6230    0.9770 C   0  0  0  0  0  0
    4.6920   -1.3030    1.0880 C   0  0  0  0  0  0
    3.2500    0.7260    1.5780 C   0  0  0  0  0  0
    4.1680    1.2710    2.1810 O   0  0  0  0  0  0
    2.0240    1.3610    1.4230 O   0  0  0  0  0  0
    4.9590   -2.1430    2.1760 C   0  0  0  0  0  0
    4.2170   -2.2840    2.9600 H   0  0  0  0  0  0
    6.1860   -2.8080    2.2740 C   0  0  0  0  0  0
    6.3520   -3.4460    3.1360 H   0  0  0  0  0  0
    7.1560   -2.6400    1.2850 C   0  0  0  0  0  0
    8.3910   -3.2290    1.2600 O   0  0  0  0  0  0
    8.7340   -4.0520    2.3670 C   0  0  0  0  0  0
    9.7500   -4.4240    2.2040 H   0  0  0  0  0  0
    8.0690   -4.9190    2.4360 H   0  0  0  0  0  0
    8.7360   -3.4790    3.3010 H   0  0  0  0  0  0
    6.8860   -1.8040    0.1970 C   0  0  0  0  0  0
    7.6390   -1.6680   -0.5760 H   0  0  0  0  0  0
    5.6630   -1.1370    0.0950 C   0  0  0  0  0  0
    5.4810   -0.4890   -0.7590 H   0  0  0  0  0  0
   -2.4320    1.8050    0.0030 O   0  0  0  0  0  0
   -3.5840   -0.0500   -1.2060 C   0  0  0  0  0  0
   -4.4700   -0.4190   -1.7190 H   0  0  0  0  0  0
   -3.6750    1.2920   -0.5200 C   0  0  0  0  0  0
   -4.6510    1.2010    0.6580 C   0  0  0  0  0  0
   -4.7410    2.1680    1.1670 H   0  0  0  0  0  0
   -4.2910    0.4900    1.4110 H   0  0  0  0  0  0
   -5.6510    0.8860    0.3390 H   0  0  0  0  0  0
   -4.1730    2.3390   -1.5240 C   0  0  0  0  0  0
   -5.1530    2.0780   -1.9390 H   0  0  0  0  0  0
   -3.4660    2.4500   -2.3560 H   0  0  0  0  0  0
   -4.2500    3.3260   -1.0530 H   0  0  0  0  0  0
   -2.4780   -0.7980   -1.2020 C   0  0  0  0  0  0
   -2.4390   -1.7550   -1.7080 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 12  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
 13 14  1  0  0  0
 13 16  2  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 21  2  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 20  1  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
 25 31  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
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 47  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
681

> <s_m_entry_name>
CamMedNP_druglike.683

> <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>
   380.396

> <r_qp_dipole>
     7.152

> <r_qp_SASA>
   641.994

> <r_qp_FOSA>
   318.697

> <r_qp_FISA>
    78.607

> <r_qp_PISA>
   244.691

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1149.617

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0444920

> <r_qp_ACxDN^.5/SA>
   0.0085670

> <r_qp_glob>
   0.8266770

> <r_qp_QPpolrz>
    39.622

> <r_qp_QPlogPC16>
    11.398

> <r_qp_QPlogPoct>
    17.840

> <r_qp_QPlogPw>
     9.463

> <r_qp_QPlogPo/w>
     3.939

> <r_qp_QPlogS>
    -5.307

> <r_qp_CIQPlogS>
    -5.883

> <r_qp_QPlogHERG>
    -5.503

> <r_qp_QPPCaco>
  1780.220

> <r_qp_QPlogBB>
    -0.444

> <r_qp_QPPMDCK>
   922.746

> <r_qp_QPlogKp>
    -1.722

> <r_qp_IP(eV)>
     9.022

> <r_qp_EA(eV)>
     0.828

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.501

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.187

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.035586

$$$$
AN_UY_064_1
                    3D
 Structure written by MMmdl.
 45 49  0  0  1  0            999 V2000
    0.8560    1.0780    0.3480 C   0  0  0  0  0  0
   -0.2080    1.8730    0.7880 C   0  0  0  0  0  0
   -0.0420    2.6750    1.5050 H   0  0  0  0  0  0
   -1.4970    1.6400    0.3070 C   0  0  0  0  0  0
   -2.3240    2.2560    0.6500 H   0  0  0  0  0  0
   -1.7240    0.6170   -0.6130 C   0  0  0  0  0  0
   -2.7290    0.4360   -0.9880 H   0  0  0  0  0  0
   -0.6630   -0.1750   -1.0540 C   0  0  0  0  0  0
   -0.8530   -0.9700   -1.7730 H   0  0  0  0  0  0
    0.6290    0.0570   -0.5710 C   0  0  0  0  0  0
    1.7400   -0.7830   -1.0400 C   0  0  0  0  0  0
    1.5440   -1.6650   -1.8680 O   0  0  0  0  0  0
    3.0890   -0.5530   -0.5020 C   0  0  0  0  0  0
    3.3180    0.4630    0.4200 C   0  0  0  0  0  0
    2.2110    1.3280    0.8640 C   0  0  0  0  0  0
    2.4140    2.2430    1.6530 O   0  0  0  0  0  0
    4.1440   -1.3680   -0.9180 C   0  0  0  0  0  0
    3.9760   -2.1690   -1.6350 H   0  0  0  0  0  0
    5.4240   -1.1790   -0.3860 C   0  0  0  0  0  0
    6.4180   -2.0070   -0.8550 O   0  0  0  0  0  0
    6.9670   -2.9390    0.0220 C   0  0  0  0  0  0
    5.6810   -0.1330    0.5130 C   0  0  0  0  0  0
    7.0560    0.1400    1.0510 C   0  0  0  0  0  0
    7.3090   -0.5840    1.8310 H   0  0  0  0  0  0
    7.1200    1.1430    1.4850 H   0  0  0  0  0  0
    7.8010    0.0930    0.2500 H   0  0  0  0  0  0
    4.6070    0.6740    0.9250 C   0  0  0  0  0  0
    4.7810    1.4800    1.6380 H   0  0  0  0  0  0
    6.2610   -3.7940    0.7760 C   0  0  0  0  0  0
    4.8770   -3.8370    0.7740 O   0  0  0  0  0  0
    4.6420   -4.5620    1.3940 H   0  0  0  0  0  0
    6.9140   -4.7870    1.6540 C   0  0  0  0  0  0
    6.2090   -5.5530    2.3030 O   0  0  0  0  0  0
    8.3720   -4.8210    1.7110 C   0  0  0  0  0  0
    9.1180   -3.9630    0.9130 C   0  0  0  0  0  0
    8.4520   -3.0120    0.0120 C   0  0  0  0  0  0
    9.1220   -2.2920   -0.7200 O   0  0  0  0  0  0
    9.0110   -5.7240    2.5670 C   0  0  0  0  0  0
    8.4340   -6.4020    3.1930 H   0  0  0  0  0  0
   10.4050   -5.7610    2.6210 C   0  0  0  0  0  0
   10.9050   -6.4620    3.2860 H   0  0  0  0  0  0
   11.1570   -4.9010    1.8220 C   0  0  0  0  0  0
   12.2430   -4.9310    1.8630 H   0  0  0  0  0  0
   10.5160   -4.0030    0.9670 C   0  0  0  0  0  0
   11.1150   -3.3380    0.3470 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 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 22  1  0  0  0
 20 21  1  0  0  0
 21 29  2  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 22 27  2  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
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 44  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
682

> <s_m_entry_name>
CamMedNP_druglike.684

> <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>
-2

> <r_qp_mol_MW>
   410.382

> <r_qp_dipole>
     5.252

> <r_qp_SASA>
   643.767

> <r_qp_FOSA>
    60.565

> <r_qp_FISA>
   195.359

> <r_qp_PISA>
   387.842

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.639

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     9.250

> <r_qp_dip^2/V>
   0.0237290

> <r_qp_ACxDN^.5/SA>
   0.0143690

> <r_qp_glob>
   0.8306150

> <r_qp_QPpolrz>
    42.152

> <r_qp_QPlogPC16>
    13.354

> <r_qp_QPlogPoct>
    21.330

> <r_qp_QPlogPw>
    15.149

> <r_qp_QPlogPo/w>
     1.815

> <r_qp_QPlogS>
    -4.120

> <r_qp_CIQPlogS>
    -5.283

> <r_qp_QPlogHERG>
    -6.122

> <r_qp_QPPCaco>
   139.095

> <r_qp_QPlogBB>
    -1.505

> <r_qp_QPPMDCK>
    58.664

> <r_qp_QPlogKp>
    -3.466

> <r_qp_IP(eV)>
     9.809

> <r_qp_EA(eV)>
     1.869

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.170

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.934

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   131.828

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
0

> <i_qp_#in56>
24

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.010665

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.8600    1.0750    1.8520 C   0  0  0  0  0  0
    0.6880    1.8380    1.6680 C   0  0  0  0  0  0
    0.6900    3.3420    1.4460 C   0  0  0  0  0  0
    0.6390    4.1140    2.7400 C   0  0  0  0  0  0
   -0.1310    3.7680    3.4310 H   0  0  0  0  0  0
    1.4060    5.1540    3.1240 C   0  0  0  0  0  0
    2.4880    5.7870    2.2950 C   0  0  0  0  0  0
    2.5220    5.4220    1.2670 H   0  0  0  0  0  0
    3.4670    5.6050    2.7520 H   0  0  0  0  0  0
    2.3330    6.8700    2.2380 H   0  0  0  0  0  0
    1.2150    5.7860    4.4780 C   0  0  0  0  0  0
    2.1430    5.7270    5.0560 H   0  0  0  0  0  0
    0.9390    6.8400    4.3690 H   0  0  0  0  0  0
   -0.1920    3.6290    0.8600 H   0  0  0  0  0  0
    1.5150    3.6270    0.7920 H   0  0  0  0  0  0
   -0.5580    1.1620    1.7380 C   0  0  0  0  0  0
   -1.7090    1.9120    1.6110 O   0  0  0  0  0  0
   -2.3090    1.7090    0.3310 C   0  0  0  0  0  0
   -3.0230    2.5210    0.1670 H   0  0  0  0  0  0
   -2.8630    0.7660    0.2990 H   0  0  0  0  0  0
   -1.5700    1.7420   -0.4780 H   0  0  0  0  0  0
   -0.6530   -0.2150    2.0140 C   0  0  0  0  0  0
   -1.9150   -0.7380    2.1130 O   0  0  0  0  0  0
   -2.0350   -2.1220    2.4170 C   0  0  0  0  0  0
   -3.1020   -2.3620    2.4650 H   0  0  0  0  0  0
   -1.5990   -2.3520    3.3950 H   0  0  0  0  0  0
   -1.5910   -2.7390    1.6290 H   0  0  0  0  0  0
    0.5220   -0.9400    2.1800 C   0  0  0  0  0  0
    0.5090   -2.0060    2.3850 H   0  0  0  0  0  0
    1.7660   -0.3030    2.0990 C   0  0  0  0  0  0
    2.8420   -1.1410    2.2890 O   0  0  0  0  0  0
    4.1010   -0.6110    2.2440 C   0  0  0  0  0  0
    4.3580    0.7300    2.0150 C   0  0  0  0  0  0
    3.2220    1.6320    1.8040 C   0  0  0  0  0  0
    3.4900    2.8100    1.5880 O   0  0  0  0  0  0
    5.1640   -1.4910    2.4410 C   0  0  0  0  0  0
    4.9730   -2.5460    2.6210 H   0  0  0  0  0  0
    6.4820   -1.0240    2.4060 C   0  0  0  0  0  0
    7.4450   -1.9730    2.6070 O   0  0  0  0  0  0
    6.7520    0.3290    2.1750 C   0  0  0  0  0  0
    8.1350    0.7810    2.1420 C   0  0  0  0  0  0
    8.3540    1.8280    1.9580 H   0  0  0  0  0  0
    9.1020   -0.1180    2.3400 C   0  0  0  0  0  0
   10.1380    0.2100    2.3180 H   0  0  0  0  0  0
    8.8330   -1.5810    2.5990 C   0  0  0  0  0  0
    9.5110   -2.4200    1.5080 C   0  0  0  0  0  0
    9.0890   -2.1920    0.5220 H   0  0  0  0  0  0
    9.3390   -3.4900    1.6760 H   0  0  0  0  0  0
   10.5920   -2.2470    1.4680 H   0  0  0  0  0  0
    9.3980   -1.9650    3.9720 C   0  0  0  0  0  0
   10.4740   -1.7710    4.0430 H   0  0  0  0  0  0
    9.2260   -3.0270    4.1820 H   0  0  0  0  0  0
    8.8950   -1.4080    4.7710 H   0  0  0  0  0  0
    5.6770    1.2060    1.9790 C   0  0  0  0  0  0
    5.9290    2.5390    1.7490 O   0  0  0  0  0  0
    5.0510    2.9840    1.6320 H   0  0  0  0  0  0
    0.4290    5.2960    5.0610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  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 57  1  0  0  0
 16 17  1  0  0  0
 16 22  2  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
 22 23  1  0  0  0
 22 28  1  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
 28 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 54  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 54  2  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
683

> <s_m_entry_name>
CamMedNP_druglike.685

> <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>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     3.632

> <r_qp_SASA>
   716.298

> <r_qp_FOSA>
   496.260

> <r_qp_FISA>
    42.693

> <r_qp_PISA>
   177.344

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1306.005

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0101030

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8066800

> <r_qp_QPpolrz>
    44.595

> <r_qp_QPlogPC16>
    11.929

> <r_qp_QPlogPoct>
    16.763

> <r_qp_QPlogPw>
     6.269

> <r_qp_QPlogPo/w>
     5.536

> <r_qp_QPlogS>
    -6.621

> <r_qp_CIQPlogS>
    -6.972

> <r_qp_QPlogHERG>
    -5.506

> <r_qp_QPPCaco>
  3899.770

> <r_qp_QPlogBB>
    -0.175

> <r_qp_QPPMDCK>
  2153.739

> <r_qp_QPlogKp>
    -1.202

> <r_qp_IP(eV)>
     8.715

> <r_qp_EA(eV)>
     0.856

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.993

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.632

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.006359

$$$$
ZTF_UY_125_1
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.0930    0.7000    0.7070 C   0  0  0  0  0  0
   -0.0440    1.5090    0.6340 C   0  0  0  0  0  0
   -0.0440    2.5240    1.0130 H   0  0  0  0  0  0
   -1.1610    0.9690    0.0450 C   0  0  0  0  0  0
   -1.1770   -0.3300   -0.4280 C   0  0  0  0  0  0
   -0.0530   -1.1440   -0.3210 C   0  0  0  0  0  0
   -0.1500   -2.4140   -0.8220 O   0  0  0  0  0  0
   -0.5390   -3.3270    0.2060 C   0  0  0  0  0  0
   -0.4610   -4.3400   -0.2000 H   0  0  0  0  0  0
   -1.5800   -3.1600    0.5000 H   0  0  0  0  0  0
    0.1120   -3.2630    1.0850 H   0  0  0  0  0  0
    1.1360   -0.6210    0.2260 C   0  0  0  0  0  0
    2.4220   -1.3330    0.3330 C   0  0  0  0  0  0
    2.4440   -2.6050   -0.2070 O   0  0  0  0  0  0
    3.3360   -2.9850   -0.1390 H   0  0  0  0  0  0
    3.4910   -0.7600    0.9120 C   0  0  0  0  0  0
    4.7670   -1.4880    1.0210 C   0  0  0  0  0  0
    3.4200    0.6170    1.4580 C   0  0  0  0  0  0
    4.3750    1.1490    2.0140 O   0  0  0  0  0  0
    2.2170    1.2970    1.3070 O   0  0  0  0  0  0
    5.0150   -2.3160    2.1230 C   0  0  0  0  0  0
    4.2800   -2.4120    2.9200 H   0  0  0  0  0  0
    6.2150   -3.0300    2.2170 C   0  0  0  0  0  0
    6.3660   -3.6590    3.0890 H   0  0  0  0  0  0
    7.1760   -2.9230    1.2100 C   0  0  0  0  0  0
    8.3840   -3.5650    1.1800 O   0  0  0  0  0  0
    8.7050   -4.3870    2.2950 C   0  0  0  0  0  0
    9.7010   -4.8070    2.1230 H   0  0  0  0  0  0
    8.0030   -5.2220    2.3840 H   0  0  0  0  0  0
    8.7460   -3.8010    3.2190 H   0  0  0  0  0  0
    6.9250   -2.0970    0.1100 C   0  0  0  0  0  0
    7.6710   -2.0080   -0.6760 H   0  0  0  0  0  0
    5.7300   -1.3820    0.0120 C   0  0  0  0  0  0
    5.5640   -0.7430   -0.8530 H   0  0  0  0  0  0
   -2.3470    1.6320   -0.1130 O   0  0  0  0  0  0
   -3.1180    0.7820   -1.0100 C   0  0  2  0  0  0
   -4.5980    0.8200   -0.6720 C   0  0  0  0  0  0
   -5.0960    1.3930    0.4380 C   0  0  0  0  0  0
   -6.1620    1.4070    0.6420 H   0  0  0  0  0  0
   -4.4520    1.8640    1.1750 H   0  0  0  0  0  0
   -5.5100    0.1810   -1.6840 C   0  0  0  0  0  0
   -5.2880   -0.8860   -1.7830 H   0  0  0  0  0  0
   -5.3830    0.6560   -2.6620 H   0  0  0  0  0  0
   -6.5660    0.2750   -1.4060 H   0  0  0  0  0  0
   -2.9790    1.2040   -2.0160 H   0  0  0  0  0  0
   -2.5280   -0.6400   -0.9500 C   0  0  0  0  0  0
   -3.0660   -1.2840   -0.2450 H   0  0  0  0  0  0
   -2.5110   -1.1070   -1.9390 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 12  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
 13 14  1  0  0  0
 13 16  2  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 21  2  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 20  1  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
 25 31  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
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
M  END
> <s_m_entry_id>
684

> <s_m_entry_name>
CamMedNP_druglike.686

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   380.396

> <r_qp_dipole>
     7.302

> <r_qp_SASA>
   640.646

> <r_qp_FOSA>
   327.561

> <r_qp_FISA>
    78.610

> <r_qp_PISA>
   234.474

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.704

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0463410

> <r_qp_ACxDN^.5/SA>
   0.0085850

> <r_qp_glob>
   0.8289390

> <r_qp_QPpolrz>
    38.926

> <r_qp_QPlogPC16>
    11.337

> <r_qp_QPlogPoct>
    17.580

> <r_qp_QPlogPw>
     9.170

> <r_qp_QPlogPo/w>
     3.935

> <r_qp_QPlogS>
    -5.120

> <r_qp_CIQPlogS>
    -5.758

> <r_qp_QPlogHERG>
    -5.418

> <r_qp_QPPCaco>
  1780.084

> <r_qp_QPlogBB>
    -0.501

> <r_qp_QPPMDCK>
   922.670

> <r_qp_QPlogKp>
    -1.662

> <r_qp_IP(eV)>
     9.194

> <r_qp_EA(eV)>
     0.838

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.463

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.953

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.062774

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 62 64  0  0  1  0            999 V2000
    1.7940    1.2110    0.8360 C   0  0  0  0  0  0
    0.7080    2.1050    0.9440 C   0  0  0  0  0  0
    0.8610    3.5650    1.3440 C   0  0  0  0  0  0
    0.8160    3.7660    2.8370 C   0  0  0  0  0  0
    0.0040    3.2370    3.3350 H   0  0  0  0  0  0
    1.6390    4.5100    3.6030 C   0  0  0  0  0  0
    2.7910    5.3320    3.0960 C   0  0  0  0  0  0
    2.8420    5.3880    2.0070 H   0  0  0  0  0  0
    3.7370    4.9170    3.4570 H   0  0  0  0  0  0
    2.7060    6.3620    3.4600 H   0  0  0  0  0  0
    1.4470    4.5730    5.0960 C   0  0  0  0  0  0
    2.3480    4.2190    5.6090 H   0  0  0  0  0  0
    1.2500    5.6030    5.4100 H   0  0  0  0  0  0
    0.0420    4.1530    0.9080 H   0  0  0  0  0  0
    1.7460    3.9900    0.8670 H   0  0  0  0  0  0
   -0.5960    1.5990    0.7010 C   0  0  0  0  0  0
   -1.6480    2.4850    0.8090 O   0  0  0  0  0  0
   -2.5410    2.1340    1.8670 C   0  0  0  0  0  0
   -2.9410    3.0630    2.2850 H   0  0  0  0  0  0
   -2.0480    1.5860    2.6780 H   0  0  0  0  0  0
   -3.3820    1.5560    1.4740 H   0  0  0  0  0  0
   -0.8190    0.2690    0.2970 C   0  0  0  0  0  0
   -2.1130   -0.0860    0.0190 O   0  0  0  0  0  0
   -2.3510   -1.4030   -0.4620 C   0  0  0  0  0  0
   -3.4240   -1.4980   -0.6590 H   0  0  0  0  0  0
   -2.0840   -2.1510    0.2910 H   0  0  0  0  0  0
   -1.8230   -1.5820   -1.4040 H   0  0  0  0  0  0
    0.2740   -0.5860    0.1930 C   0  0  0  0  0  0
    0.1590   -1.6250   -0.1010 H   0  0  0  0  0  0
    1.5660   -0.1220    0.4660 C   0  0  0  0  0  0
    2.5500   -1.0770    0.3280 O   0  0  0  0  0  0
    3.8500   -0.7180    0.5630 C   0  0  0  0  0  0
    4.2320    0.5560    0.9340 C   0  0  0  0  0  0
    3.1960    1.5840    1.0840 C   0  0  0  0  0  0
    3.5760    2.7050    1.4060 O   0  0  0  0  0  0
    4.8160   -1.7160    0.4100 C   0  0  0  0  0  0
    4.4810   -2.7060    0.1140 H   0  0  0  0  0  0
    6.1720   -1.4350    0.6260 C   0  0  0  0  0  0
    7.1800   -2.3560    0.4920 O   0  0  0  0  0  0
    6.8170   -3.7100    0.2590 C   0  0  0  0  0  0
    7.7360   -4.3050    0.2520 H   0  0  0  0  0  0
    6.3390   -3.8260   -0.7200 H   0  0  0  0  0  0
    6.1780   -4.0940    1.0610 H   0  0  0  0  0  0
    6.5720   -0.1320    0.9930 C   0  0  0  0  0  0
    8.0300    0.1960    1.2480 C   0  0  0  0  0  0
    8.4150    0.0120    2.6930 C   0  0  0  0  0  0
    7.9270    0.7180    3.3640 H   0  0  0  0  0  0
    9.2740   -0.8800    3.2240 C   0  0  0  0  0  0
   10.0370   -1.9220    2.4540 C   0  0  0  0  0  0
    9.8530   -1.8970    1.3790 H   0  0  0  0  0  0
    9.7650   -2.9220    2.8080 H   0  0  0  0  0  0
   11.1130   -1.7850    2.6030 H   0  0  0  0  0  0
    9.5340   -0.8980    4.7080 C   0  0  0  0  0  0
   10.5960   -0.7190    4.9090 H   0  0  0  0  0  0
    9.2590   -1.8700    5.1300 H   0  0  0  0  0  0
    8.9620   -0.1320    5.2420 H   0  0  0  0  0  0
    8.2280    1.2390    0.9700 H   0  0  0  0  0  0
    8.6650   -0.3760    0.5650 H   0  0  0  0  0  0
    5.5820    0.8530    1.1530 C   0  0  0  0  0  0
    5.9640    2.1180    1.5320 O   0  0  0  0  0  0
    5.1400    2.6660    1.5840 H   0  0  0  0  0  0
    0.6090    3.9560    5.4360 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  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 62  1  0  0  0
 16 17  1  0  0  0
 16 22  2  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
 22 23  1  0  0  0
 22 28  1  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
 28 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 59  2  0  0  0
 45 46  1  0  0  0
 45 57  1  0  0  0
 45 58  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 59 60  1  0  0  0
 60 61  1  0  0  0
M  END
> <s_m_entry_id>
685

> <s_m_entry_name>
CamMedNP_druglike.687

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   438.519

> <r_qp_dipole>
     6.172

> <r_qp_SASA>
   739.171

> <r_qp_FOSA>
   594.355

> <r_qp_FISA>
    30.223

> <r_qp_PISA>
   114.594

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1387.249

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0274640

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8138100

> <r_qp_QPpolrz>
    45.321

> <r_qp_QPlogPC16>
    12.123

> <r_qp_QPlogPoct>
    17.053

> <r_qp_QPlogPw>
     5.151

> <r_qp_QPlogPo/w>
     6.079

> <r_qp_QPlogS>
    -6.566

> <r_qp_CIQPlogS>
    -7.138

> <r_qp_QPlogHERG>
    -5.091

> <r_qp_QPPCaco>
  5120.335

> <r_qp_QPlogBB>
    -0.223

> <r_qp_QPPMDCK>
  2890.797

> <r_qp_QPlogKp>
    -0.905

> <r_qp_IP(eV)>
     8.878

> <r_qp_EA(eV)>
     0.832

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.102

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.995

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.014837

$$$$
AN_UY_048
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
    1.4630    1.0090   -0.1040 C   0  0  0  0  0  0
    0.2520    1.7320   -0.0580 C   0  0  0  0  0  0
    0.1780    3.2400   -0.2230 C   0  0  0  0  0  0
    0.7350    3.9910    0.9600 C   0  0  0  0  0  0
    1.8250    4.0170    0.9860 H   0  0  0  0  0  0
    0.0680    4.6510    1.9280 C   0  0  0  0  0  0
   -1.4300    4.7250    2.0460 C   0  0  0  0  0  0
   -1.9560    4.1300    1.2980 H   0  0  0  0  0  0
   -1.7710    5.7590    1.9350 H   0  0  0  0  0  0
   -1.7490    4.3600    3.0270 H   0  0  0  0  0  0
    0.8350    5.3580    3.0290 C   0  0  0  0  0  0
    0.7970    6.8740    2.8920 C   0  0  0  0  0  0
    1.4030    7.3370    3.6770 H   0  0  0  0  0  0
   -0.2220    7.2610    2.9870 H   0  0  0  0  0  0
    1.1960    7.1940    1.9240 H   0  0  0  0  0  0
    1.8850    5.0370    3.0350 H   0  0  0  0  0  0
    0.4270    5.0640    4.0040 H   0  0  0  0  0  0
   -0.8460    3.5640   -0.4320 H   0  0  0  0  0  0
    0.7040    3.5440   -1.1350 H   0  0  0  0  0  0
   -0.9340    1.0020    0.2000 C   0  0  0  0  0  0
   -2.1280    1.6860    0.2670 O   0  0  0  0  0  0
   -2.8700    1.5230   -0.9430 C   0  0  0  0  0  0
   -3.2770    0.5110   -1.0290 H   0  0  0  0  0  0
   -2.2630    1.7640   -1.8230 H   0  0  0  0  0  0
   -3.7120    2.2220   -0.9140 H   0  0  0  0  0  0
   -0.9230   -0.3810    0.4640 C   0  0  0  0  0  0
   -2.1310   -0.9600    0.7530 O   0  0  0  0  0  0
   -2.1370   -2.3420    1.0820 C   0  0  0  0  0  0
   -3.1690   -2.6280    1.3060 H   0  0  0  0  0  0
   -1.5360   -2.5400    1.9760 H   0  0  0  0  0  0
   -1.8010   -2.9500    0.2360 H   0  0  0  0  0  0
    0.2910   -1.0590    0.4260 C   0  0  0  0  0  0
    0.3560   -2.1260    0.6150 H   0  0  0  0  0  0
    1.4740   -0.3670    0.1500 C   0  0  0  0  0  0
    2.6090   -1.1410    0.1460 O   0  0  0  0  0  0
    3.8240   -0.5030    0.1890 C   0  0  0  0  0  0
    3.9820    0.8620   -0.0580 C   0  0  0  0  0  0
    2.7710    1.6130   -0.4260 C   0  0  0  0  0  0
    2.8430    2.6750   -1.0300 O   0  0  0  0  0  0
    4.9170   -1.3250    0.4890 C   0  0  0  0  0  0
    4.8070   -2.3870    0.6720 H   0  0  0  0  0  0
    6.1610   -0.7050    0.5480 C   0  0  0  0  0  0
    6.3700    0.6520    0.3340 C   0  0  0  0  0  0
    5.2530    1.4590    0.0270 C   0  0  0  0  0  0
    5.3960    2.8110   -0.1560 O   0  0  0  0  0  0
    6.3360    3.0440   -0.1020 H   0  0  0  0  0  0
    7.3370   -1.3310    0.8290 O   0  0  0  0  0  0
    8.3060   -0.3820    0.8010 C   0  0  0  0  0  0
    9.3080   -0.7320    1.0080 H   0  0  0  0  0  0
    7.7700    0.8500    0.5060 C   0  0  0  0  0  0
    8.3280    1.7720    0.4240 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  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 16  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 20 21  1  0  0  0
 20 26  2  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
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 36 40  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  2  0  0  0
 43 50  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
M  END
> <s_m_entry_id>
686

> <s_m_entry_name>
CamMedNP_druglike.688

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   394.423

> <r_qp_dipole>
     3.890

> <r_qp_SASA>
   656.570

> <r_qp_FOSA>
   375.539

> <r_qp_FISA>
    59.265

> <r_qp_PISA>
   221.766

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1189.614

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0127180

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8269670

> <r_qp_QPpolrz>
    39.720

> <r_qp_QPlogPC16>
    11.249

> <r_qp_QPlogPoct>
    15.123

> <r_qp_QPlogPw>
     6.074

> <r_qp_QPlogPo/w>
     4.836

> <r_qp_QPlogS>
    -5.457

> <r_qp_CIQPlogS>
    -6.497

> <r_qp_QPlogHERG>
    -5.389

> <r_qp_QPPCaco>
  2715.756

> <r_qp_QPlogBB>
    -0.376

> <r_qp_QPPMDCK>
  1456.581

> <r_qp_QPlogKp>
    -1.254

> <r_qp_IP(eV)>
     8.738

> <r_qp_EA(eV)>
     0.615

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.680

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.739

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.076629

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    2.4740   -0.4820    2.8910 C   0  0  0  0  0  0
    2.5920   -1.4050    3.9520 C   0  0  0  0  0  0
    1.8360   -2.6020    3.8720 C   0  0  0  0  0  0
    1.9620   -3.5280    4.8850 O   0  0  0  0  0  0
    0.8310   -3.4770    5.7580 C   0  0  0  0  0  0
    1.0810   -4.0480    6.6570 H   0  0  0  0  0  0
   -0.0460   -3.9420    5.2980 H   0  0  0  0  0  0
    0.6000   -2.4510    6.0640 H   0  0  0  0  0  0
    1.0240   -2.9050    2.7620 C   0  0  0  0  0  0
    0.3880   -4.1190    2.7790 O   0  0  0  0  0  0
   -0.3950   -4.4690    1.6450 C   0  0  0  0  0  0
   -0.8060   -5.4690    1.8180 H   0  0  0  0  0  0
    0.2180   -4.5140    0.7390 H   0  0  0  0  0  0
   -1.2380   -3.7810    1.5200 H   0  0  0  0  0  0
    0.9290   -1.9730    1.7340 C   0  0  0  0  0  0
    0.3100   -2.1510    0.8590 H   0  0  0  0  0  0
    1.6450   -0.7720    1.7970 C   0  0  0  0  0  0
    1.4610    0.0510    0.7080 O   0  0  0  0  0  0
    2.1460    1.2350    0.6570 C   0  0  0  0  0  0
    3.0050    1.6640    1.6690 C   0  0  0  0  0  0
    3.1850    0.8070    2.8440 C   0  0  0  0  0  0
    3.9260    1.2310    3.7260 O   0  0  0  0  0  0
    1.9460    2.0280   -0.4760 C   0  0  0  0  0  0
    1.2800    1.7160   -1.2730 H   0  0  0  0  0  0
    2.6290    3.2260   -0.5560 C   0  0  0  0  0  0
    2.5250    4.1090   -1.6010 O   0  0  0  0  0  0
    3.6460    5.0230   -1.4000 C   0  0  2  0  0  0
    4.4940    4.5910   -1.9540 H   0  0  0  0  0  0
    3.4800    3.6610    0.4470 C   0  0  0  0  0  0
    3.6740    2.8910    1.5730 C   0  0  0  0  0  0
    4.5020    3.3500    2.5590 O   0  0  0  0  0  0
    4.5000    2.6620    3.2710 H   0  0  0  0  0  0
    3.5170   -1.1990    5.1390 C   0  0  0  0  0  0
    3.4520   -0.1660    5.4960 H   0  0  0  0  0  0
    3.1580   -1.7610    6.0060 H   0  0  0  0  0  0
    4.9500   -1.5390    4.8220 C   0  0  0  0  0  0
    5.4390   -0.8160    4.1690 H   0  0  0  0  0  0
    5.6810   -2.5850    5.2550 C   0  0  0  0  0  0
    5.1910   -3.6750    6.1660 C   0  0  0  0  0  0
    5.8280   -3.7360    7.0550 H   0  0  0  0  0  0
    5.2280   -4.6400    5.6500 H   0  0  0  0  0  0
    4.1680   -3.5300    6.5160 H   0  0  0  0  0  0
    7.1160   -2.7430    4.8240 C   0  0  0  0  0  0
    7.7780   -2.7360    5.6960 H   0  0  0  0  0  0
    7.4430   -1.9390    4.1550 H   0  0  0  0  0  0
    7.2500   -3.6910    4.2920 H   0  0  0  0  0  0
    3.9840    5.0120    0.1060 C   0  0  0  0  0  0
    5.0570    5.1360    0.2800 H   0  0  0  0  0  0
    3.4190    5.7520    0.6810 H   0  0  0  0  0  0
    3.3210    6.3590   -2.0460 C   0  0  0  0  0  0
    2.8620    6.2800   -3.4800 C   0  0  0  0  0  0
    1.8990    5.7640   -3.5500 H   0  0  0  0  0  0
    3.5960    5.7360   -4.0840 H   0  0  0  0  0  0
    2.7380    7.2720   -3.9300 H   0  0  0  0  0  0
    3.4510    7.5560   -1.4480 C   0  0  0  0  0  0
    3.2110    8.4760   -1.9740 H   0  0  0  0  0  0
    3.8020    7.6720   -0.4290 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  9  2  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  1  0  0  0
  9 15  1  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  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 30  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 27 50  1  0  0  0
 29 30  2  0  0  0
 29 47  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 55  2  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
M  END
> <s_m_entry_id>
687

> <s_m_entry_name>
CamMedNP_druglike.689

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   422.477

> <r_qp_dipole>
     3.506

> <r_qp_SASA>
   721.403

> <r_qp_FOSA>
   506.818

> <r_qp_FISA>
    55.883

> <r_qp_PISA>
   158.702

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1316.362

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0093390

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8052010

> <r_qp_QPpolrz>
    44.190

> <r_qp_QPlogPC16>
    11.991

> <r_qp_QPlogPoct>
    16.610

> <r_qp_QPlogPw>
     6.024

> <r_qp_QPlogPo/w>
     5.491

> <r_qp_QPlogS>
    -6.555

> <r_qp_CIQPlogS>
    -6.847

> <r_qp_QPlogHERG>
    -5.441

> <r_qp_QPPCaco>
  2923.871

> <r_qp_QPlogBB>
    -0.373

> <r_qp_QPPMDCK>
  1577.596

> <r_qp_QPlogKp>
    -1.414

> <r_qp_IP(eV)>
     9.013

> <r_qp_EA(eV)>
     0.867

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.981

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.854

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.004536

$$$$
AN_UY_014
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.4310    0.6650    0.0080 C   0  0  0  0  0  0
    0.3470    1.4950    0.0190 O   0  0  0  0  0  0
   -0.9530    0.9540   -0.2930 C   0  0  0  0  0  0
   -1.5680    1.9050   -1.3270 C   0  0  0  0  0  0
   -0.9710    1.9210   -2.2470 H   0  0  0  0  0  0
   -1.5810    2.9350   -0.9520 H   0  0  0  0  0  0
   -2.5940    1.6220   -1.5880 H   0  0  0  0  0  0
   -1.7750    0.9970    1.0010 C   0  0  0  0  0  0
   -2.8080    0.6690    0.8420 H   0  0  0  0  0  0
   -1.7960    2.0110    1.4170 H   0  0  0  0  0  0
   -1.3260    0.3580    1.7710 H   0  0  0  0  0  0
   -0.9560   -0.4500   -0.8460 C   0  0  0  0  0  0
   -1.9020   -0.8540   -1.2000 H   0  0  0  0  0  0
    0.1390   -1.2110   -0.9120 C   0  0  0  0  0  0
    0.1080   -2.2140   -1.3220 H   0  0  0  0  0  0
    1.3990   -0.6660   -0.4170 C   0  0  0  0  0  0
    2.5850   -1.4300   -0.3790 C   0  0  0  0  0  0
    2.5370   -2.7340   -0.8100 O   0  0  0  0  0  0
    2.3040   -3.6180    0.2900 C   0  0  0  0  0  0
    1.2810   -3.5090    0.6660 H   0  0  0  0  0  0
    3.0180   -3.4620    1.1060 H   0  0  0  0  0  0
    2.4230   -4.6430   -0.0740 H   0  0  0  0  0  0
    5.0910   -1.5630    0.0040 C   0  0  0  0  0  0
    3.8000   -0.8430    0.0170 C   0  0  0  0  0  0
    3.8030    0.4900    0.4300 C   0  0  0  0  0  0
    2.6270    1.2380    0.4350 C   0  0  0  0  0  0
    2.6420    2.2770    0.7580 H   0  0  0  0  0  0
    6.3000   -0.7880    0.3850 C   0  0  0  0  0  0
    6.1220    0.4780    0.7780 C   0  0  0  0  0  0
    6.9280    1.1330    1.0880 H   0  0  0  0  0  0
    4.9320    1.1500    0.8460 O   0  0  0  0  0  0
    5.1770   -2.7460   -0.3010 O   0  0  0  0  0  0
    7.6520   -1.3740    0.3620 C   0  0  0  0  0  0
    7.9270   -2.5070    1.1420 C   0  0  0  0  0  0
    7.1440   -2.9550    1.7530 H   0  0  0  0  0  0
    9.2020   -3.0860    1.1480 C   0  0  0  0  0  0
    9.3590   -3.9610    1.7690 H   0  0  0  0  0  0
   10.2220   -2.5400    0.3690 C   0  0  0  0  0  0
   11.5070   -3.0060    0.2860 O   0  0  0  0  0  0
   11.8260   -4.1580    1.0570 C   0  0  0  0  0  0
   12.8780   -4.4000    0.8760 H   0  0  0  0  0  0
   11.2280   -5.0200    0.7440 H   0  0  0  0  0  0
   11.7090   -3.9610    2.1280 H   0  0  0  0  0  0
    9.9590   -1.4160   -0.4180 C   0  0  0  0  0  0
   10.7600   -1.0010   -1.0220 H   0  0  0  0  0  0
    8.6850   -0.8420   -0.4210 C   0  0  0  0  0  0
    8.4370    0.2530   -1.2070 O   0  0  0  0  0  0
    9.2290    0.4550   -1.7320 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 16  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 12  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  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
 14 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 24  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 28  1  0  0  0
 23 32  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 31  1  0  0  0
 26 27  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 33 34  2  0  0  0
 33 46  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
688

> <s_m_entry_name>
CamMedNP_druglike.690

> <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>
   380.396

> <r_qp_dipole>
     3.098

> <r_qp_SASA>
   633.428

> <r_qp_FOSA>
   317.541

> <r_qp_FISA>
    65.336

> <r_qp_PISA>
   250.551

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.784

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0084300

> <r_qp_ACxDN^.5/SA>
   0.0086830

> <r_qp_glob>
   0.8325850

> <r_qp_QPpolrz>
    39.245

> <r_qp_QPlogPC16>
    11.247

> <r_qp_QPlogPoct>
    17.176

> <r_qp_QPlogPw>
     9.392

> <r_qp_QPlogPo/w>
     3.973

> <r_qp_QPlogS>
    -5.156

> <r_qp_CIQPlogS>
    -5.883

> <r_qp_QPlogHERG>
    -5.436

> <r_qp_QPPCaco>
  2378.561

> <r_qp_QPlogBB>
    -0.306

> <r_qp_QPPMDCK>
  1262.122

> <r_qp_QPlogKp>
    -1.457

> <r_qp_IP(eV)>
     8.749

> <r_qp_EA(eV)>
     0.555

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.475

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.678

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.092733

$$$$
AN_UY_029_1
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.2530    0.4030   -0.4060 C   0  0  0  0  0  0
    0.0670    1.0620   -0.7270 C   0  0  0  0  0  0
    0.0960    1.9980   -1.2800 H   0  0  0  0  0  0
   -1.1580    0.5360   -0.3240 C   0  0  0  0  0  0
   -1.2100   -0.6620    0.3950 C   0  0  0  0  0  0
   -0.0080   -1.3460    0.6780 C   0  0  0  0  0  0
   -0.0780   -2.5180    1.3950 O   0  0  0  0  0  0
   -0.1430   -3.6420    0.5130 C   0  0  0  0  0  0
   -1.1120   -3.6800    0.0040 H   0  0  0  0  0  0
   -0.0430   -4.5470    1.1180 H   0  0  0  0  0  0
    0.6650   -3.6360   -0.2270 H   0  0  0  0  0  0
    1.2310   -0.7980    0.3050 C   0  0  0  0  0  0
   -2.2530    1.2800   -0.6600 O   0  0  0  0  0  0
   -3.5680    0.7590   -0.3780 C   0  0  0  0  0  0
   -4.2290    0.4670   -1.7300 C   0  0  0  0  0  0
   -3.6760   -0.3060   -2.2770 H   0  0  0  0  0  0
   -4.2230    1.3590   -2.3680 H   0  0  0  0  0  0
   -5.2660    0.1320   -1.6160 H   0  0  0  0  0  0
   -4.3250    1.8870    0.3340 C   0  0  0  0  0  0
   -4.3180    2.8030   -0.2680 H   0  0  0  0  0  0
   -3.8420    2.1410    1.2860 H   0  0  0  0  0  0
   -5.3670    1.6180    0.5380 H   0  0  0  0  0  0
   -3.6050   -0.4820    0.4800 C   0  0  0  0  0  0
   -4.5770   -0.8460    0.8040 H   0  0  0  0  0  0
   -2.5080   -1.1480    0.8480 C   0  0  0  0  0  0
   -2.5650   -2.0330    1.4730 H   0  0  0  0  0  0
    2.5280   -1.4220    0.6410 C   0  0  0  0  0  0
    2.6060   -2.4990    1.2200 O   0  0  0  0  0  0
    3.7550   -0.6850    0.2420 C   0  0  0  0  0  0
    5.1070   -1.1710    0.5700 C   0  0  0  0  0  0
    3.5960    0.4440   -0.4560 C   0  0  0  0  0  0
    4.4180    1.0570   -0.8080 H   0  0  0  0  0  0
    2.4070    1.0120   -0.8260 O   0  0  0  0  0  0
    5.5200   -2.4300    0.1100 C   0  0  0  0  0  0
    4.8420   -3.0490   -0.4750 H   0  0  0  0  0  0
    6.8000   -2.9180    0.3980 C   0  0  0  0  0  0
    7.0670   -3.8990    0.0190 H   0  0  0  0  0  0
    7.6890   -2.1520    1.1540 C   0  0  0  0  0  0
    8.9630   -2.5090    1.5020 O   0  0  0  0  0  0
    9.4210   -3.7800    1.0580 C   0  0  0  0  0  0
   10.4460   -3.9110    1.4180 H   0  0  0  0  0  0
    9.4440   -3.8320   -0.0360 H   0  0  0  0  0  0
    8.8140   -4.5880    1.4800 H   0  0  0  0  0  0
    7.2860   -0.8980    1.6230 C   0  0  0  0  0  0
    7.9850   -0.3120    2.2130 H   0  0  0  0  0  0
    6.0070   -0.4160    1.3340 C   0  0  0  0  0  0
    5.6220    0.8100    1.8110 O   0  0  0  0  0  0
    6.3270    1.1710    2.3710 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 12  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 27  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 23  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 30 34  2  0  0  0
 30 46  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
689

> <s_m_entry_name>
CamMedNP_druglike.691

> <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>
   380.396

> <r_qp_dipole>
     3.069

> <r_qp_SASA>
   631.658

> <r_qp_FOSA>
   317.981

> <r_qp_FISA>
    65.486

> <r_qp_PISA>
   248.190

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1137.450

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0082780

> <r_qp_ACxDN^.5/SA>
   0.0087070

> <r_qp_glob>
   0.8342670

> <r_qp_QPpolrz>
    39.169

> <r_qp_QPlogPC16>
    11.220

> <r_qp_QPlogPoct>
    17.150

> <r_qp_QPlogPw>
     9.373

> <r_qp_QPlogPo/w>
     3.961

> <r_qp_QPlogS>
    -5.125

> <r_qp_CIQPlogS>
    -5.883

> <r_qp_QPlogHERG>
    -5.397

> <r_qp_QPPCaco>
  2370.787

> <r_qp_QPlogBB>
    -0.305

> <r_qp_QPPMDCK>
  1257.663

> <r_qp_QPlogKp>
    -1.468

> <r_qp_IP(eV)>
     8.748

> <r_qp_EA(eV)>
     0.556

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.472

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.732

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.097112

$$$$
JFA_UY_167
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    1.1460    0.2500   -0.6370 C   0  0  0  0  0  0
    2.3550    0.5430   -1.2120 O   0  0  0  0  0  0
    2.5110    1.8230   -1.8130 C   0  0  0  0  0  0
    3.5340    1.8890   -2.1950 H   0  0  0  0  0  0
    2.3780    2.6240   -1.0780 H   0  0  0  0  0  0
    1.8310    1.9450   -2.6620 H   0  0  0  0  0  0
    0.0440    1.1150   -0.6330 C   0  0  0  0  0  0
    0.0800    2.0830   -1.1250 H   0  0  0  0  0  0
   -1.1490    0.7720    0.0180 C   0  0  0  0  0  0
   -2.1340    1.7200   -0.0620 O   0  0  0  0  0  0
   -3.3640    1.4320    0.5920 C   0  0  0  0  0  0
   -4.0340    2.2820    0.4330 H   0  0  0  0  0  0
   -3.2200    1.3180    1.6710 H   0  0  0  0  0  0
   -3.8420    0.5460    0.1600 H   0  0  0  0  0  0
   -1.2440   -0.4510    0.6790 C   0  0  0  0  0  0
   -2.1440   -0.7540    1.2040 H   0  0  0  0  0  0
   -0.1560   -1.3270    0.6790 C   0  0  0  0  0  0
   -0.2400   -2.2780    1.2030 H   0  0  0  0  0  0
    1.0280   -0.9890    0.0100 C   0  0  0  0  0  0
    2.1220   -1.9780    0.0640 C   0  0  0  0  0  0
    2.8670   -2.2940   -1.1760 C   0  0  0  0  0  0
    2.5700   -1.8040   -2.0960 H   0  0  0  0  0  0
    3.8910   -3.1580   -1.1240 C   0  0  0  0  0  0
    4.7040   -3.4920   -2.3050 C   0  0  0  0  0  0
    4.2970   -3.7740    0.0490 O   0  0  0  0  0  0
    3.6710   -3.4820    0.7560 H   0  0  0  0  0  0
    2.3780   -2.5730    1.1100 O   0  0  0  0  0  0
    6.0980   -3.6060   -2.1710 C   0  0  0  0  0  0
    6.5880   -3.4510   -1.2150 H   0  0  0  0  0  0
    6.8420   -3.9150   -3.2910 C   0  0  0  0  0  0
    6.2560   -4.1200   -4.5170 C   0  0  0  0  0  0
    4.8930   -4.0330   -4.6910 C   0  0  0  0  0  0
    4.4400   -4.2060   -5.6600 H   0  0  0  0  0  0
    4.1130   -3.7190   -3.5710 C   0  0  0  0  0  0
    3.0330   -3.6650   -3.6930 H   0  0  0  0  0  0
    8.1940   -4.0510   -3.3330 O   0  0  0  0  0  0
    8.3910   -4.3740   -4.7250 C   0  0  0  0  0  0
    8.8760   -5.3540   -4.7930 H   0  0  0  0  0  0
    9.0550   -3.6220   -5.1680 H   0  0  0  0  0  0
    7.1650   -4.4110   -5.4850 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  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  1  0  0  0
 17 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 27  2  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
 24 28  2  0  0  0
 24 34  1  0  0  0
 25 26  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  2  0  0  0
 30 36  1  0  0  0
 31 32  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
M  END
> <s_m_entry_id>
690

> <s_m_entry_name>
CamMedNP_druglike.692

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   328.321

> <r_qp_dipole>
     5.524

> <r_qp_SASA>
   558.880

> <r_qp_FOSA>
   258.125

> <r_qp_FISA>
    68.319

> <r_qp_PISA>
   232.436

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   981.856

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0310780

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8548280

> <r_qp_QPpolrz>
    30.865

> <r_qp_QPlogPC16>
     9.466

> <r_qp_QPlogPoct>
    12.610

> <r_qp_QPlogPw>
     6.244

> <r_qp_QPlogPo/w>
     3.187

> <r_qp_QPlogS>
    -3.181

> <r_qp_CIQPlogS>
    -4.676

> <r_qp_QPlogHERG>
    -4.990

> <r_qp_QPPCaco>
  2228.593

> <r_qp_QPlogBB>
    -0.482

> <r_qp_QPPMDCK>
  1176.333

> <r_qp_QPlogKp>
    -1.288

> <r_qp_IP(eV)>
     8.974

> <r_qp_EA(eV)>
     0.611

> <i_qp_#metab>
2

> <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>
    75.051

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
11.15015

$$$$
ZTF_UY_085_1
                    3D
 Structure written by MMmdl.
 43 47  0  0  1  0            999 V2000
    1.0030    0.6410   -0.0420 C   0  0  0  0  0  0
   -0.2350    1.2990    0.0650 C   0  0  0  0  0  0
   -1.4020    0.5360    0.1930 C   0  0  0  0  0  0
   -2.6570    1.0640    0.3060 O   0  0  0  0  0  0
   -1.3370   -0.8600    0.2160 C   0  0  0  0  0  0
   -2.2500   -1.4420    0.3180 H   0  0  0  0  0  0
   -0.1070   -1.5070    0.1090 C   0  0  0  0  0  0
   -0.0660   -2.5940    0.1280 H   0  0  0  0  0  0
    1.0610   -0.7530   -0.0200 C   0  0  0  0  0  0
    2.3640   -1.4240   -0.1310 C   0  0  0  0  0  0
    2.4350   -2.6480   -0.1310 O   0  0  0  0  0  0
    3.5640   -0.5560   -0.2370 C   0  0  0  0  0  0
    4.9310   -1.1000   -0.3460 C   0  0  0  0  0  0
    3.3500    0.7660   -0.2540 C   0  0  0  0  0  0
    4.1350    1.5070   -0.3490 H   0  0  0  0  0  0
    2.1390    1.4060   -0.1680 O   0  0  0  0  0  0
    5.2230   -2.1090   -1.2940 C   0  0  0  0  0  0
    4.4300   -2.4810   -1.9400 H   0  0  0  0  0  0
    6.5150   -2.6300   -1.4080 C   0  0  0  0  0  0
    6.8150   -3.6010   -2.3150 O   0  0  0  0  0  0
    6.0020   -3.8700   -2.7740 H   0  0  0  0  0  0
    7.5000   -2.1400   -0.5780 C   0  0  0  0  0  0
    7.2220   -1.1650    0.3490 C   0  0  0  0  0  0
    5.9570   -0.6280    0.4930 C   0  0  0  0  0  0
    5.7780    0.1320    1.2470 H   0  0  0  0  0  0
    8.8060   -2.5220   -0.5440 O   0  0  0  0  0  0
    9.3140   -1.6800    0.5090 C   0  0  0  0  0  0
   10.1240   -1.0620    0.1040 H   0  0  0  0  0  0
    9.7220   -2.3170    1.3030 H   0  0  0  0  0  0
    8.3140   -0.8130    1.0800 O   0  0  0  0  0  0
   -0.3430    2.7530    0.0480 C   0  0  0  0  0  0
    0.5490    3.3640   -0.0390 H   0  0  0  0  0  0
   -1.5560    3.3030    0.1430 C   0  0  0  0  0  0
   -1.6460    4.3860    0.1290 H   0  0  0  0  0  0
   -2.8260    2.4960    0.2670 C   0  0  0  0  0  0
   -3.7350    2.7930   -0.9320 C   0  0  0  0  0  0
   -4.6710    2.2260   -0.8630 H   0  0  0  0  0  0
   -3.2580    2.4840   -1.8700 H   0  0  0  0  0  0
   -3.9820    3.8580   -1.0070 H   0  0  0  0  0  0
   -3.5440    2.8790    1.5670 C   0  0  0  0  0  0
   -2.9280    2.6330    2.4400 H   0  0  0  0  0  0
   -4.4760    2.3130    1.6800 H   0  0  0  0  0  0
   -3.7840    3.9480    1.6050 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 35  1  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 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 17  2  0  0  0
 13 24  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
 19 20  1  0  0  0
 19 22  2  0  0  0
 20 21  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 23 30  1  0  0  0
 24 25  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
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
691

> <s_m_entry_name>
CamMedNP_druglike.693

> <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>
   364.354

> <r_qp_dipole>
     6.095

> <r_qp_SASA>
   593.696

> <r_qp_FOSA>
   222.921

> <r_qp_FISA>
    90.694

> <r_qp_PISA>
   280.081

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1048.822

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0354220

> <r_qp_ACxDN^.5/SA>
   0.0092640

> <r_qp_glob>
   0.8408830

> <r_qp_QPpolrz>
    37.210

> <r_qp_QPlogPC16>
    10.791

> <r_qp_QPlogPoct>
    17.078

> <r_qp_QPlogPw>
    10.111

> <r_qp_QPlogPo/w>
     3.270

> <r_qp_QPlogS>
    -4.787

> <r_qp_CIQPlogS>
    -5.673

> <r_qp_QPlogHERG>
    -5.442

> <r_qp_QPPCaco>
  1367.258

> <r_qp_QPlogBB>
    -0.412

> <r_qp_QPPMDCK>
   693.727

> <r_qp_QPlogKp>
    -2.012

> <r_qp_IP(eV)>
     8.836

> <r_qp_EA(eV)>
     0.799

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.324

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.596

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.057868

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
    1.7040    1.3080    0.7890 C   0  0  0  0  0  0
    0.5890    2.1620    0.9200 C   0  0  0  0  0  0
    0.6930    3.6140    1.3620 C   0  0  0  0  0  0
    0.6920    3.7630    2.8620 C   0  0  0  0  0  0
   -0.0670    3.1700    3.3700 H   0  0  0  0  0  0
    1.4980    4.5300    3.6230 C   0  0  0  0  0  0
    2.5780    5.4380    3.1020 C   0  0  0  0  0  0
    2.5860    5.5270    2.0140 H   0  0  0  0  0  0
    3.5610    5.0720    3.4180 H   0  0  0  0  0  0
    2.4440    6.4490    3.5010 H   0  0  0  0  0  0
    1.3600    4.5350    5.1230 C   0  0  0  0  0  0
    2.2990    4.2200    5.5910 H   0  0  0  0  0  0
    1.1140    5.5410    5.4790 H   0  0  0  0  0  0
   -0.1620    4.1810    0.9740 H   0  0  0  0  0  0
    1.5450    4.0890    0.8710 H   0  0  0  0  0  0
   -0.6960    1.6170    0.6670 C   0  0  0  0  0  0
   -1.7780    2.4620    0.7960 O   0  0  0  0  0  0
   -2.6460    2.0650    1.8580 C   0  0  0  0  0  0
   -3.0840    2.9720    2.2850 H   0  0  0  0  0  0
   -2.1220    1.5340    2.6610 H   0  0  0  0  0  0
   -3.4640    1.4520    1.4670 H   0  0  0  0  0  0
   -0.8740    0.2900    0.2320 C   0  0  0  0  0  0
   -2.1560   -0.1020   -0.0520 O   0  0  0  0  0  0
   -2.3500   -1.4140   -0.5680 C   0  0  0  0  0  0
   -3.4190   -1.5390   -0.7680 H   0  0  0  0  0  0
   -2.0580   -2.1720    0.1660 H   0  0  0  0  0  0
   -1.8160   -1.5510   -1.5140 H   0  0  0  0  0  0
    0.2470   -0.5260    0.1110 C   0  0  0  0  0  0
    0.1650   -1.5610   -0.2050 H   0  0  0  0  0  0
    1.5220   -0.0240    0.3930 C   0  0  0  0  0  0
    2.5360   -0.9430    0.2410 O   0  0  0  0  0  0
    3.8230   -0.5580    0.5140 C   0  0  0  0  0  0
    4.1620    0.7300    0.9100 C   0  0  0  0  0  0
    3.0920    1.7260    1.0410 C   0  0  0  0  0  0
    3.4350    2.8630    1.3520 O   0  0  0  0  0  0
    4.8040   -1.5460    0.3680 C   0  0  0  0  0  0
    4.5620   -2.5560    0.0580 H   0  0  0  0  0  0
    6.1180   -1.1670    0.6390 C   0  0  0  0  0  0
    7.2080   -1.9800    0.5540 O   0  0  0  0  0  0
    6.4980    0.1090    1.0380 C   0  0  0  0  0  0
    7.9070    0.0570    1.2040 C   0  0  0  0  0  0
    8.5600    0.8630    1.5080 H   0  0  0  0  0  0
    8.2870   -1.2300    0.8990 C   0  0  0  0  0  0
    9.2380   -1.7440    0.8780 H   0  0  0  0  0  0
    5.4980    1.0850    1.1780 C   0  0  0  0  0  0
    5.8350    2.3620    1.5680 O   0  0  0  0  0  0
    4.9930    2.8840    1.5880 H   0  0  0  0  0  0
    0.5730    3.8580    5.4720 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 15  1  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 48  1  0  0  0
 16 17  1  0  0  0
 16 22  2  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
 22 23  1  0  0  0
 22 28  1  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
 28 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 45  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 45  2  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
692

> <s_m_entry_name>
CamMedNP_druglike.694

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   380.396

> <r_qp_dipole>
     3.786

> <r_qp_SASA>
   604.904

> <r_qp_FOSA>
   333.715

> <r_qp_FISA>
    46.016

> <r_qp_PISA>
   225.173

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1115.169

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0128530

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8597500

> <r_qp_QPpolrz>
    37.415

> <r_qp_QPlogPC16>
    10.525

> <r_qp_QPlogPoct>
    14.387

> <r_qp_QPlogPw>
     6.103

> <r_qp_QPlogPo/w>
     4.446

> <r_qp_QPlogS>
    -4.641

> <r_qp_CIQPlogS>
    -6.199

> <r_qp_QPlogHERG>
    -4.875

> <r_qp_QPPCaco>
  3626.885

> <r_qp_QPlogBB>
    -0.153

> <r_qp_QPPMDCK>
  1991.314

> <r_qp_QPlogKp>
    -1.094

> <r_qp_IP(eV)>
     8.575

> <r_qp_EA(eV)>
     0.890

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.506

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.927

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.700009

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    1.7940    1.1360    1.2300 C   0  0  0  0  0  0
    0.7460    2.0230    1.4570 C   0  0  0  0  0  0
    0.9540    3.0390    1.7880 H   0  0  0  0  0  0
   -0.5850    1.6200    1.2620 C   0  0  0  0  0  0
   -1.4650    2.6340    1.5380 O   0  0  0  0  0  0
   -2.8560    2.4140    1.3740 C   0  0  0  0  0  0
   -3.3690    3.3460    1.6310 H   0  0  0  0  0  0
   -3.2220    1.6460    2.0630 H   0  0  0  0  0  0
   -3.1040    2.1880    0.3320 H   0  0  0  0  0  0
   -0.8590    0.3060    0.8340 C   0  0  0  0  0  0
   -2.1670   -0.0600    0.6550 O   0  0  0  0  0  0
   -2.4500   -1.3810    0.2120 C   0  0  0  0  0  0
   -3.5360   -1.4770    0.1240 H   0  0  0  0  0  0
   -2.1100   -2.1240    0.9420 H   0  0  0  0  0  0
   -2.0190   -1.5670   -0.7770 H   0  0  0  0  0  0
    0.2160   -0.5740    0.6110 C   0  0  0  0  0  0
    0.0570   -1.5960    0.2820 H   0  0  0  0  0  0
    1.5370   -0.1600    0.8080 C   0  0  0  0  0  0
    2.5180   -1.0930    0.5650 O   0  0  0  0  0  0
    3.8290   -0.7200    0.7470 C   0  0  0  0  0  0
    4.2180    0.5460    1.1620 C   0  0  0  0  0  0
    3.1800    1.5410    1.4260 C   0  0  0  0  0  0
    3.5080    2.6650    1.7980 O   0  0  0  0  0  0
    4.8000   -1.6900    0.4930 C   0  0  0  0  0  0
    4.4670   -2.6710    0.1680 H   0  0  0  0  0  0
    6.1620   -1.3930    0.6520 C   0  0  0  0  0  0
    7.1760   -2.2880    0.4230 O   0  0  0  0  0  0
    6.8240   -3.6370    0.1480 C   0  0  0  0  0  0
    7.7500   -4.2140    0.0670 H   0  0  0  0  0  0
    6.2970   -3.7180   -0.8080 H   0  0  0  0  0  0
    6.2340   -4.0680    0.9650 H   0  0  0  0  0  0
    6.5620   -0.1000    1.0610 C   0  0  0  0  0  0
    8.0270    0.2400    1.2560 C   0  0  0  0  0  0
    8.4870    0.0020    2.6700 C   0  0  0  0  0  0
    8.0280    0.6760    3.3940 H   0  0  0  0  0  0
    9.3800   -0.9000    3.1220 C   0  0  0  0  0  0
   10.1120   -1.9020    2.2720 C   0  0  0  0  0  0
    9.8740   -1.8360    1.2100 H   0  0  0  0  0  0
    9.8670   -2.9190    2.5980 H   0  0  0  0  0  0
   11.1930   -1.7600    2.3730 H   0  0  0  0  0  0
    9.7160   -0.9740    4.5890 C   0  0  0  0  0  0
   10.7840   -0.7920    4.7430 H   0  0  0  0  0  0
    9.4720   -1.9660    4.9840 H   0  0  0  0  0  0
    9.1640   -0.2360    5.1810 H   0  0  0  0  0  0
    8.1960    1.2970    1.0130 H   0  0  0  0  0  0
    8.6350   -0.2940    0.5190 H   0  0  0  0  0  0
    5.5700    0.8590    1.3220 C   0  0  0  0  0  0
    5.9490    2.1120    1.7410 O   0  0  0  0  0  0
    5.1240    2.6440    1.8710 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  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 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 24  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 47  2  0  0  0
 33 34  1  0  0  0
 33 45  1  0  0  0
 33 46  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
M  END
> <s_m_entry_id>
693

> <s_m_entry_name>
CamMedNP_druglike.698

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   370.401

> <r_qp_dipole>
     7.708

> <r_qp_SASA>
   645.955

> <r_qp_FOSA>
   439.432

> <r_qp_FISA>
    66.925

> <r_qp_PISA>
   139.598

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1158.112

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0513040

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8256510

> <r_qp_QPpolrz>
    37.674

> <r_qp_QPlogPC16>
    10.428

> <r_qp_QPlogPoct>
    14.961

> <r_qp_QPlogPw>
     5.787

> <r_qp_QPlogPo/w>
     4.359

> <r_qp_QPlogS>
    -5.125

> <r_qp_CIQPlogS>
    -5.691

> <r_qp_QPlogHERG>
    -5.019

> <r_qp_QPPCaco>
  2297.447

> <r_qp_QPlogBB>
    -0.453

> <r_qp_QPPMDCK>
  1215.664

> <r_qp_QPlogKp>
    -1.685

> <r_qp_IP(eV)>
     8.795

> <r_qp_EA(eV)>
     0.845

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.521

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.737

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.057348

$$$$
BNY_UY_004_1
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
    1.3250    0.4940    0.1040 C   0  0  0  0  0  0
    0.1440    1.2390    0.2250 C   0  0  0  0  0  0
    0.1880    2.3230    0.2930 H   0  0  0  0  0  0
   -1.1030    0.6090    0.2370 C   0  0  0  0  0  0
   -2.1640    1.4700    0.3690 O   0  0  0  0  0  0
   -3.2870    1.1820   -0.4590 C   0  0  0  0  0  0
   -3.7920    2.1300   -0.6710 H   0  0  0  0  0  0
   -3.9980    0.5440    0.0730 H   0  0  0  0  0  0
   -3.0010    0.7400   -1.4200 H   0  0  0  0  0  0
   -1.1780   -0.7890    0.1750 C   0  0  0  0  0  0
   -2.4260   -1.3510    0.2520 O   0  0  0  0  0  0
   -2.5240   -2.7680    0.3040 C   0  0  0  0  0  0
   -3.5820   -3.0250    0.4170 H   0  0  0  0  0  0
   -1.9900   -3.1720    1.1700 H   0  0  0  0  0  0
   -2.1710   -3.2210   -0.6290 H   0  0  0  0  0  0
    0.0110   -1.5320    0.0630 C   0  0  0  0  0  0
   -0.0470   -2.6100   -0.0200 H   0  0  0  0  0  0
    1.2780   -0.9160    0.0480 C   0  0  0  0  0  0
    2.5650   -1.6800   -0.0380 C   0  0  0  0  0  0
    3.7170   -0.9510   -0.3610 N   0  0  0  0  0  0
    3.6350    0.4400   -0.8160 C   0  0  0  0  0  0
    3.3090    0.4520   -1.8640 H   0  0  0  0  0  0
    4.6130    0.9340   -0.7760 H   0  0  0  0  0  0
    2.6520    1.2080    0.0620 C   0  0  0  0  0  0
    2.5340    2.2220   -0.3380 H   0  0  0  0  0  0
    3.0360    1.2920    1.0870 H   0  0  0  0  0  0
    2.6260   -3.0000    0.2140 C   0  0  0  0  0  0
    1.7680   -3.5900    0.5090 H   0  0  0  0  0  0
    3.8940   -3.7260    0.0620 C   0  0  0  0  0  0
    5.0770   -3.0240   -0.2080 C   0  0  0  0  0  0
    5.0600   -1.5180   -0.2700 C   0  0  2  0  0  0
    5.6090   -1.0210    0.9370 O   0  0  0  0  0  0
    4.8080   -0.7100    1.3930 H   0  0  0  0  0  0
    5.6670   -1.1730   -1.1150 H   0  0  0  0  0  0
    3.9230   -5.1220    0.1640 C   0  0  0  0  0  0
    3.0120   -5.6790    0.3720 H   0  0  0  0  0  0
    5.1170   -5.8280   -0.0200 C   0  0  0  0  0  0
    5.0800   -6.9100    0.0550 H   0  0  0  0  0  0
    6.3040   -5.1480   -0.3020 C   0  0  0  0  0  0
    7.5130   -5.7500   -0.5320 O   0  0  0  0  0  0
    7.5600   -7.1710   -0.4950 C   0  0  0  0  0  0
    8.5890   -7.4770   -0.7090 H   0  0  0  0  0  0
    6.9170   -7.6080   -1.2660 H   0  0  0  0  0  0
    7.3010   -7.5480    0.4990 H   0  0  0  0  0  0
    6.2760   -3.7430   -0.3700 C   0  0  0  0  0  0
    7.4130   -3.0280   -0.6700 O   0  0  0  0  0  0
    8.2940   -2.9780    0.4540 C   0  0  0  0  0  0
    8.9430   -2.1060    0.3290 H   0  0  0  0  0  0
    8.9310   -3.8670    0.4830 H   0  0  0  0  0  0
    7.7580   -2.8650    1.4030 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
 19 27  2  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  2  0  0  0
 29 35  1  0  0  0
 30 31  1  0  0  0
 30 45  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
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
M  END
> <s_m_entry_id>
694

> <s_m_entry_name>
CamMedNP_druglike.699

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   369.416

> <r_qp_dipole>
     3.387

> <r_qp_SASA>
   623.648

> <r_qp_FOSA>
   433.967

> <r_qp_FISA>
    26.265

> <r_qp_PISA>
   163.416

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1135.127

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0101040

> <r_qp_ACxDN^.5/SA>
   0.0091400

> <r_qp_glob>
   0.8438310

> <r_qp_QPpolrz>
    37.624

> <r_qp_QPlogPC16>
    10.334

> <r_qp_QPlogPoct>
    16.411

> <r_qp_QPlogPw>
     8.486

> <r_qp_QPlogPo/w>
     4.040

> <r_qp_QPlogS>
    -4.749

> <r_qp_CIQPlogS>
    -5.331

> <r_qp_QPlogHERG>
    -4.838

> <r_qp_QPPCaco>
  5582.495

> <r_qp_QPlogBB>
     0.016

> <r_qp_QPPMDCK>
  3173.825

> <r_qp_QPlogKp>
    -0.948

> <r_qp_IP(eV)>
     7.929

> <r_qp_EA(eV)>
     0.510

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.388

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.216

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.742756

$$$$
BNG_UY_103
                    3D
 Structure written by MMmdl.
 45 46  0  0  1  0            999 V2000
    1.1190    0.0790   -0.5030 C   0  0  0  0  0  0
    2.1210    0.3120   -1.4140 O   0  0  0  0  0  0
    3.1860    1.0500   -0.8130 C   0  0  0  0  0  0
    3.9820    1.1500   -1.5560 H   0  0  0  0  0  0
    3.5970    0.5210    0.0540 H   0  0  0  0  0  0
    2.8630    2.0550   -0.5260 H   0  0  0  0  0  0
    0.1130    1.0510   -0.3260 C   0  0  0  0  0  0
    0.1740    2.1490   -1.1530 O   0  0  0  0  0  0
    0.1300    3.3950   -0.4610 C   0  0  0  0  0  0
    0.7510    4.1050   -1.0180 H   0  0  0  0  0  0
    0.5290    3.3320    0.5580 H   0  0  0  0  0  0
   -0.8910    3.7870   -0.4540 H   0  0  0  0  0  0
   -0.9260    0.8420    0.6030 C   0  0  0  0  0  0
   -1.9030    1.8000    0.6720 O   0  0  0  0  0  0
   -2.9940    1.5750    1.5560 C   0  0  0  0  0  0
   -3.6850    2.4180    1.4540 H   0  0  0  0  0  0
   -2.6560    1.5470    2.5980 H   0  0  0  0  0  0
   -3.5390    0.6640    1.2900 H   0  0  0  0  0  0
   -0.9090   -0.3160    1.3850 C   0  0  0  0  0  0
   -1.6600   -0.5130    2.1420 H   0  0  0  0  0  0
    0.0920   -1.2700    1.2030 C   0  0  0  0  0  0
    0.0600   -2.3620    2.0360 O   0  0  0  0  0  0
    0.9280   -2.8260    1.9450 H   0  0  0  0  0  0
    1.0810   -1.1140    0.2220 C   0  0  0  0  0  0
    2.0540   -2.2180    0.0620 C   0  0  0  0  0  0
    2.6430   -2.5870   -1.2410 C   0  0  0  0  0  0
    3.6360   -3.0190   -1.1800 H   0  0  0  0  0  0
    1.9790   -2.5070   -2.3980 C   0  0  0  0  0  0
    0.9530   -2.1500   -2.4340 H   0  0  0  0  0  0
    2.5480   -2.8920   -3.6960 C   0  0  0  0  0  0
    2.3230   -2.8770    1.0660 O   0  0  0  0  0  0
    1.7180   -3.4920   -4.6520 C   0  0  0  0  0  0
    0.6770   -3.7080   -4.4200 H   0  0  0  0  0  0
    2.2070   -3.8310   -5.9210 C   0  0  0  0  0  0
    1.5210   -4.2970   -6.6210 H   0  0  0  0  0  0
    3.5340   -3.5630   -6.2560 C   0  0  0  0  0  0
    4.1340   -3.8350   -7.4560 O   0  0  0  0  0  0
    3.3300   -4.4500   -8.4540 C   0  0  0  0  0  0
    3.9530   -4.5990   -9.3410 H   0  0  0  0  0  0
    2.4930   -3.8040   -8.7400 H   0  0  0  0  0  0
    2.9760   -5.4340   -8.1260 H   0  0  0  0  0  0
    4.3620   -2.9530   -5.3110 C   0  0  0  0  0  0
    5.3950   -2.7300   -5.5660 H   0  0  0  0  0  0
    3.8750   -2.6140   -4.0440 C   0  0  0  0  0  0
    4.5420   -2.1170   -3.3440 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 24  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  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
 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
 25 26  1  0  0  0
 25 31  2  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 32  2  0  0  0
 30 44  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
695

> <s_m_entry_name>
CamMedNP_druglike.700

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.363

> <r_qp_dipole>
     2.622

> <r_qp_SASA>
   612.754

> <r_qp_FOSA>
   347.854

> <r_qp_FISA>
    77.835

> <r_qp_PISA>
   187.065

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.306

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0063190

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8350510

> <r_qp_QPpolrz>
    33.408

> <r_qp_QPlogPC16>
    10.184

> <r_qp_QPlogPoct>
    13.030

> <r_qp_QPlogPw>
     5.689

> <r_qp_QPlogPo/w>
     3.762

> <r_qp_QPlogS>
    -3.971

> <r_qp_CIQPlogS>
    -4.902

> <r_qp_QPlogHERG>
    -5.093

> <r_qp_QPPCaco>
  1810.452

> <r_qp_QPlogBB>
    -0.723

> <r_qp_QPPMDCK>
   939.696

> <r_qp_QPlogKp>
    -1.431

> <r_qp_IP(eV)>
     8.930

> <r_qp_EA(eV)>
     0.774

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.125

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.756

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
1.69623

$$$$
PTA_UDS_146
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    1.4440    0.7120   -0.1270 C   0  0  0  0  0  0
    0.2340    1.4040   -0.2400 C   0  0  0  0  0  0
    0.2420    2.3840   -0.7050 H   0  0  0  0  0  0
   -0.9470    0.8280    0.2410 C   0  0  0  0  0  0
   -2.1920    1.3940    0.1950 O   0  0  0  0  0  0
   -2.2990    2.6760   -0.4130 C   0  0  0  0  0  0
   -3.3500    2.9770   -0.3750 H   0  0  0  0  0  0
   -2.0010    2.6390   -1.4660 H   0  0  0  0  0  0
   -1.7180    3.4230    0.1380 H   0  0  0  0  0  0
   -0.9050   -0.4390    0.8330 C   0  0  0  0  0  0
   -1.8180   -0.8940    1.2090 H   0  0  0  0  0  0
    0.3020   -1.1220    0.9400 C   0  0  0  0  0  0
    0.2880   -2.3610    1.5240 O   0  0  0  0  0  0
    1.2150   -2.7040    1.5050 H   0  0  0  0  0  0
    1.4770   -0.5430    0.4600 C   0  0  0  0  0  0
    2.7560   -1.2420    0.5660 C   0  0  0  0  0  0
    2.7680   -2.3650    1.0650 O   0  0  0  0  0  0
    3.9590   -0.5400    0.0560 C   0  0  0  0  0  0
    5.1960   -1.1560    0.1300 O   0  0  0  0  0  0
    5.6210   -1.3530    1.4770 C   0  0  0  0  0  0
    6.6890   -1.5890    1.4580 H   0  0  0  0  0  0
    5.1000   -2.1980    1.9360 H   0  0  0  0  0  0
    5.4850   -0.4460    2.0770 H   0  0  0  0  0  0
    3.7850    0.6640   -0.5220 C   0  0  0  0  0  0
    4.9030    1.4470   -1.0870 C   0  0  0  0  0  0
    2.5670    1.3240   -0.6190 O   0  0  0  0  0  0
    5.7850    0.9010   -2.0310 C   0  0  0  0  0  0
    5.6700   -0.1300   -2.3590 H   0  0  0  0  0  0
    6.8280    1.6670   -2.5720 C   0  0  0  0  0  0
    7.4830    1.1930   -3.2970 H   0  0  0  0  0  0
    7.0000    2.9950   -2.1830 C   0  0  0  0  0  0
    7.9700    3.8490   -2.6330 O   0  0  0  0  0  0
    8.9030    3.3280   -3.5720 C   0  0  0  0  0  0
    9.6090    4.1270   -3.8200 H   0  0  0  0  0  0
    8.4040    3.0260   -4.4980 H   0  0  0  0  0  0
    9.4760    2.5000   -3.1420 H   0  0  0  0  0  0
    6.1190    3.5480   -1.2510 C   0  0  0  0  0  0
    6.2410    4.5830   -0.9430 H   0  0  0  0  0  0
    5.0790    2.7850   -0.7090 C   0  0  0  0  0  0
    4.4100    3.2470    0.0130 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 26  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 15  2  0  0  0
 13 14  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 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
 24 26  1  0  0  0
 25 27  2  0  0  0
 25 39  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
696

> <s_m_entry_name>
CamMedNP_druglike.701

> <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>
   328.321

> <r_qp_dipole>
     5.928

> <r_qp_SASA>
   574.844

> <r_qp_FOSA>
   267.903

> <r_qp_FISA>
    74.353

> <r_qp_PISA>
   232.587

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   998.629

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0351860

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8405260

> <r_qp_QPpolrz>
    33.464

> <r_qp_QPlogPC16>
     9.628

> <r_qp_QPlogPoct>
    13.529

> <r_qp_QPlogPw>
     6.740

> <r_qp_QPlogPo/w>
     3.376

> <r_qp_QPlogS>
    -4.103

> <r_qp_CIQPlogS>
    -4.917

> <r_qp_QPlogHERG>
    -5.222

> <r_qp_QPPCaco>
  1953.473

> <r_qp_QPlogBB>
    -0.379

> <r_qp_QPPMDCK>
  1020.184

> <r_qp_QPlogKp>
    -1.686

> <r_qp_IP(eV)>
     9.119

> <r_qp_EA(eV)>
     0.822

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.143

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.421

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.533033

$$$$
UB_MBA_55
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    3.8780   -1.9320    0.3250 C   0  0  0  0  0  0
    4.7470   -1.3620    0.6360 H   0  0  0  0  0  0
    2.7470   -1.2900   -0.1780 C   0  0  0  0  0  0
    2.5890    0.0580   -0.3400 O   0  0  0  0  0  0
    3.6850    0.8890    0.0230 C   0  0  0  0  0  0
    3.3980    1.9260   -0.1740 H   0  0  0  0  0  0
    4.5680    0.6660   -0.5850 H   0  0  0  0  0  0
    3.9080    0.8020    1.0920 H   0  0  0  0  0  0
    1.6450   -2.0540   -0.5610 C   0  0  0  0  0  0
    0.7590   -1.5600   -0.9520 H   0  0  0  0  0  0
    1.6710   -3.4460   -0.4450 C   0  0  0  0  0  0
    2.7970   -4.0970    0.0500 C   0  0  0  0  0  0
    3.9010   -3.3300    0.4380 C   0  0  0  0  0  0
    5.0210   -3.9270    0.9470 O   0  0  0  0  0  0
    5.7040   -3.2640    1.1350 H   0  0  0  0  0  0
    0.5360   -4.1000   -0.8440 O   0  0  0  0  0  0
    0.4690   -5.4720   -0.6890 C   0  0  0  0  0  0
   -0.8410   -6.0250   -1.0880 C   0  0  0  0  0  0
    1.4660   -6.2290   -0.2000 C   0  0  0  0  0  0
    1.3500   -7.6040   -0.0660 O   0  0  0  0  0  0
    1.4110   -8.0100    1.2990 C   0  0  0  0  0  0
    1.0950   -9.0560    1.3500 H   0  0  0  0  0  0
    0.7280   -7.4200    1.9220 H   0  0  0  0  0  0
    2.4300   -7.9500    1.6900 H   0  0  0  0  0  0
    2.7600   -5.5680    0.1320 C   0  0  0  0  0  0
    3.7400   -6.2330    0.4450 O   0  0  0  0  0  0
   -2.0200   -5.4360   -0.6070 C   0  0  0  0  0  0
   -1.9710   -4.5900    0.0770 H   0  0  0  0  0  0
   -3.2790   -5.9190   -0.9900 C   0  0  0  0  0  0
   -4.1560   -5.4250   -0.5860 H   0  0  0  0  0  0
   -3.3780   -6.9990   -1.8670 C   0  0  0  0  0  0
   -4.5380   -7.5650   -2.3220 O   0  0  0  0  0  0
   -5.7580   -6.9960   -1.8620 C   0  0  0  0  0  0
   -6.5810   -7.5560   -2.3160 H   0  0  0  0  0  0
   -5.8510   -5.9520   -2.1790 H   0  0  0  0  0  0
   -5.8520   -7.0890   -0.7750 H   0  0  0  0  0  0
   -2.2080   -7.5860   -2.3550 C   0  0  0  0  0  0
   -2.2720   -8.4270   -3.0420 H   0  0  0  0  0  0
   -0.9510   -7.1030   -1.9740 C   0  0  0  0  0  0
   -0.0610   -7.5780   -2.3820 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  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 13 14  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
 18 27  2  0  0  0
 18 39  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
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
697

> <s_m_entry_name>
CamMedNP_druglike.702

> <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>
   328.321

> <r_qp_dipole>
     6.110

> <r_qp_SASA>
   573.775

> <r_qp_FOSA>
   267.741

> <r_qp_FISA>
    76.713

> <r_qp_PISA>
   229.321

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   998.828

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0373730

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8422040

> <r_qp_QPpolrz>
    33.441

> <r_qp_QPlogPC16>
     9.628

> <r_qp_QPlogPoct>
    13.563

> <r_qp_QPlogPw>
     6.732

> <r_qp_QPlogPo/w>
     3.358

> <r_qp_QPlogS>
    -4.083

> <r_qp_CIQPlogS>
    -4.917

> <r_qp_QPlogHERG>
    -5.179

> <r_qp_QPPCaco>
  1855.385

> <r_qp_QPlogBB>
    -0.399

> <r_qp_QPPMDCK>
   964.929

> <r_qp_QPlogKp>
    -1.741

> <r_qp_IP(eV)>
     8.960

> <r_qp_EA(eV)>
     0.504

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.144

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.305

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.49206

$$$$
UB_MBA_72
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
   19.9870   -7.7860    2.7460 C   0  0  0  0  0  0
   21.4490   -7.5500    3.0370 C   0  0  0  0  0  0
   22.3440   -7.8030    1.8210 C   0  0  2  0  0  0
   22.0120   -7.1900    0.9710 H   0  0  0  0  0  0
   21.7640   -8.1770    3.8800 H   0  0  0  0  0  0
   21.5660   -6.5150    3.3820 H   0  0  0  0  0  0
   19.2360   -6.8310    2.0510 C   0  0  0  0  0  0
   19.7000   -5.9030    1.7240 H   0  0  0  0  0  0
   17.8780   -7.0440    1.7750 C   0  0  0  0  0  0
   17.2750   -6.0240    1.0800 O   0  0  0  0  0  0
   15.9890   -5.6500    1.5690 C   0  0  0  0  0  0
   15.8540   -4.5840    1.3610 H   0  0  0  0  0  0
   15.8890   -5.7910    2.6510 H   0  0  0  0  0  0
   15.2060   -6.1910    1.0280 H   0  0  0  0  0  0
   17.2610   -8.2500    2.1480 C   0  0  0  0  0  0
   15.9570   -8.4300    1.7720 O   0  0  0  0  0  0
   15.3290   -9.6600    2.1110 C   0  0  0  0  0  0
   14.3050   -9.6280    1.7270 H   0  0  0  0  0  0
   15.2730   -9.7880    3.1970 H   0  0  0  0  0  0
   15.8350  -10.5070    1.6360 H   0  0  0  0  0  0
   18.0140   -9.2010    2.8480 C   0  0  0  0  0  0
   17.5860  -10.1450    3.1700 H   0  0  0  0  0  0
   19.3610   -8.9680    3.1480 C   0  0  0  0  0  0
   19.9180   -9.7300    3.6900 H   0  0  0  0  0  0
   22.3860   -9.2580    1.3810 C   0  0  0  0  0  0
   21.5170   -9.5440    0.7820 H   0  0  0  0  0  0
   22.4710   -9.9460    2.2290 H   0  0  0  0  0  0
   23.5690   -9.3890    0.5850 O   0  0  0  0  0  0
   24.4900   -8.3630    0.9660 C   0  0  2  0  0  0
   24.7190   -7.7630    0.0780 H   0  0  0  0  0  0
   25.6780   -8.9600    1.4510 O   0  0  0  0  0  0
   26.1060   -9.3460    0.6700 H   0  0  0  0  0  0
   23.8280   -7.5400    2.0740 C   0  0  1  0  0  0
   24.1890   -6.0470    2.0370 C   0  0  0  0  0  0
   25.6580   -5.7710    2.2380 C   0  0  0  0  0  0
   23.6350   -5.5080    2.8160 H   0  0  0  0  0  0
   23.8580   -5.6090    1.0860 H   0  0  0  0  0  0
   24.1120   -7.9540    3.0520 H   0  0  0  0  0  0
   26.2690   -6.0060    3.4730 C   0  0  0  0  0  0
   25.6840   -6.3830    4.3090 H   0  0  0  0  0  0
   27.6390   -5.7830    3.6460 C   0  0  0  0  0  0
   28.0610   -6.0020    4.6210 H   0  0  0  0  0  0
   28.4270   -5.3090    2.5900 C   0  0  0  0  0  0
   29.7810   -5.1200    2.6700 O   0  0  0  0  0  0
   30.4370   -5.5130    3.8680 C   0  0  0  0  0  0
   31.5090   -5.3380    3.7340 H   0  0  0  0  0  0
   30.2970   -6.5810    4.0660 H   0  0  0  0  0  0
   30.1060   -4.9050    4.7160 H   0  0  0  0  0  0
   27.8080   -5.0280    1.3610 C   0  0  0  0  0  0
   28.4410   -4.5670    0.2330 O   0  0  0  0  0  0
   29.3530   -3.4940    0.4540 C   0  0  0  0  0  0
   29.3720   -2.8860   -0.4560 H   0  0  0  0  0  0
   30.3640   -3.8820    0.6100 H   0  0  0  0  0  0
   29.0480   -2.8430    1.2810 H   0  0  0  0  0  0
   26.4410   -5.2810    1.1860 C   0  0  0  0  0  0
   25.9910   -5.0860    0.2150 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 33  1  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
 15 21  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
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 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
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 33  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 35 39  2  0  0  0
 35 55  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 43 49  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 55  2  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
698

> <s_m_entry_name>
CamMedNP_druglike.703

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   388.460

> <r_qp_dipole>
     4.252

> <r_qp_SASA>
   669.605

> <r_qp_FOSA>
   467.481

> <r_qp_FISA>
    38.442

> <r_qp_PISA>
   163.683

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1235.623

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0146340

> <r_qp_ACxDN^.5/SA>
   0.0095580

> <r_qp_glob>
   0.8316430

> <r_qp_QPpolrz>
    39.080

> <r_qp_QPlogPC16>
    11.345

> <r_qp_QPlogPoct>
    17.277

> <r_qp_QPlogPw>
     8.489

> <r_qp_QPlogPo/w>
     4.289

> <r_qp_QPlogS>
    -4.644

> <r_qp_CIQPlogS>
    -5.312

> <r_qp_QPlogHERG>
    -5.037

> <r_qp_QPPCaco>
  4279.164

> <r_qp_QPlogBB>
    -0.349

> <r_qp_QPPMDCK>
  2381.082

> <r_qp_QPlogKp>
    -0.787

> <r_qp_IP(eV)>
     8.796

> <r_qp_EA(eV)>
    -0.164

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.341

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.749

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
1.439739

$$$$
JFA_UY_132
                    3D
 Structure written by MMmdl.
 44 46  0  0  1  0            999 V2000
    1.3270    0.6790    0.2630 C   0  0  0  0  0  0
    0.1390    1.4180    0.2870 C   0  0  0  0  0  0
    0.1390    2.5030    0.3740 H   0  0  0  0  0  0
   -1.0850    0.7600    0.2140 C   0  0  0  0  0  0
   -1.9890    1.3600    0.2540 H   0  0  0  0  0  0
   -1.1290   -0.6300    0.0980 C   0  0  0  0  0  0
   -2.2880   -1.3620    0.0570 O   0  0  0  0  0  0
   -3.5230   -0.6670    0.1800 C   0  0  0  0  0  0
   -4.3270   -1.4080    0.1510 H   0  0  0  0  0  0
   -3.6730    0.0200   -0.6590 H   0  0  0  0  0  0
   -3.5880   -0.1430    1.1400 H   0  0  0  0  0  0
    0.0810   -1.3650    0.0330 C   0  0  0  0  0  0
    0.0160   -2.7360   -0.0900 O   0  0  0  0  0  0
   -0.4050   -3.1260   -1.4000 C   0  0  0  0  0  0
   -0.0190   -4.1330   -1.5860 H   0  0  0  0  0  0
   -0.0080   -2.4650   -2.1800 H   0  0  0  0  0  0
   -1.4960   -3.1740   -1.4600 H   0  0  0  0  0  0
    1.3430   -0.7340    0.1540 C   0  0  0  0  0  0
    2.5960   -1.3940    0.1750 N   0  0  0  0  0  0
    2.6820   -2.8420    0.1380 C   0  0  0  0  0  0
    2.3990   -3.2680   -0.8270 H   0  0  0  0  0  0
    2.1960   -3.3300    0.9860 H   0  0  0  0  0  0
    3.7590   -0.6660    0.2440 C   0  0  0  0  0  0
    3.8260    0.6500    0.3330 C   0  0  0  0  0  0
    2.6010    1.4270    0.3640 C   0  0  0  0  0  0
    2.6350    2.7150    0.4760 O   0  0  0  0  0  0
    4.9970   -1.2960    0.2630 O   0  0  0  0  0  0
    5.9570   -0.2080    0.1190 C   0  0  2  0  0  0
    6.2700   -0.2020   -0.9350 H   0  0  0  0  0  0
    7.1820   -0.4880    1.0190 C   0  0  0  0  0  0
    7.8230   -1.8410    0.6850 C   0  0  0  0  0  0
    8.6780   -2.0380    1.3420 H   0  0  0  0  0  0
    8.1690   -1.8750   -0.3530 H   0  0  0  0  0  0
    7.1220   -2.6670    0.8450 H   0  0  0  0  0  0
    6.7510   -0.5350    2.3850 O   0  0  0  0  0  0
    6.1140   -1.2690    2.4590 H   0  0  0  0  0  0
    8.2300    0.6210    0.9030 C   0  0  0  0  0  0
    7.8330    1.5860    1.2380 H   0  0  0  0  0  0
    8.5870    0.7300   -0.1260 H   0  0  0  0  0  0
    9.0920    0.4100    1.5470 H   0  0  0  0  0  0
    5.2140    1.1040    0.4410 C   0  0  0  0  0  0
    5.4680    1.8870   -0.2800 H   0  0  0  0  0  0
    5.4150    1.4780    1.4500 H   0  0  0  0  0  0
    3.6458   -3.1595    0.5361 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  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  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 18  2  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
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 44  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 41  1  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 30 37  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
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
699

> <s_m_entry_name>
CamMedNP_druglike.704

> <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>
   319.357

> <r_qp_dipole>
     5.860

> <r_qp_SASA>
   562.609

> <r_qp_FOSA>
   398.536

> <r_qp_FISA>
    82.243

> <r_qp_PISA>
    81.830

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1009.543

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0340100

> <r_qp_ACxDN^.5/SA>
   0.0102200

> <r_qp_glob>
   0.8650500

> <r_qp_QPpolrz>
    32.461

> <r_qp_QPlogPC16>
     9.029

> <r_qp_QPlogPoct>
    15.170

> <r_qp_QPlogPw>
     8.435

> <r_qp_QPlogPo/w>
     2.761

> <r_qp_QPlogS>
    -3.837

> <r_qp_CIQPlogS>
    -4.073

> <r_qp_QPlogHERG>
    -4.106

> <r_qp_QPPCaco>
  1644.334

> <r_qp_QPlogBB>
    -0.410

> <r_qp_QPPMDCK>
   846.856

> <r_qp_QPlogKp>
    -2.363

> <r_qp_IP(eV)>
     8.400

> <r_qp_EA(eV)>
     0.486

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.099

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.758

> <i_qp_#NandO>
6

> <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>
23

> <r_qp_Jm>
0.201643

$$$$
JDW_UD_094
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    1.3820    0.8850   -0.2560 C   0  0  0  0  0  0
    0.1630    1.6340   -0.4500 C   0  0  0  0  0  0
   -0.9800    0.9350   -0.8370 C   0  0  0  0  0  0
   -0.9760   -0.4150   -1.0620 C   0  0  0  0  0  0
    0.1800   -1.1390   -0.9150 C   0  0  0  0  0  0
    1.3600   -0.5240   -0.5240 C   0  0  0  0  0  0
    0.0310    3.1340   -0.2590 C   0  0  0  0  0  0
   -0.3620    3.5170    1.1440 C   0  0  0  0  0  0
   -0.9000    2.7510    1.7020 H   0  0  0  0  0  0
   -0.1210    4.6930    1.7560 C   0  0  0  0  0  0
   -0.5580    4.9240    3.1780 C   0  0  0  0  0  0
   -1.0510    4.0480    3.6100 H   0  0  0  0  0  0
   -1.2620    5.7610    3.2280 H   0  0  0  0  0  0
    0.3080    5.1600    3.8050 H   0  0  0  0  0  0
    0.5650    5.8680    1.1160 C   0  0  0  0  0  0
    1.5010    6.0900    1.6380 H   0  0  0  0  0  0
   -0.0780    6.7540    1.1720 H   0  0  0  0  0  0
    0.8000    5.7110    0.0610 H   0  0  0  0  0  0
   -0.7480    3.5090   -0.9370 H   0  0  0  0  0  0
    0.9410    3.6330   -0.5980 H   0  0  0  0  0  0
    0.1770   -2.4900   -1.1580 O   0  0  0  0  0  0
    1.1060   -2.7650   -0.9960 H   0  0  0  0  0  0
    2.4020   -1.3630   -0.4390 N   0  0  0  0  0  0
    3.5500   -0.7790   -0.0890 C   0  0  0  0  0  0
    3.7650    0.5500    0.2230 C   0  0  0  0  0  0
    2.6430    1.3980    0.1850 C   0  0  0  0  0  0
    2.7870    2.7300    0.5000 O   0  0  0  0  0  0
    4.7040   -1.4900   -0.0030 O   0  0  0  0  0  0
    5.6760   -0.6100    0.3540 C   0  0  0  0  0  0
    5.1540    0.6550    0.5000 C   0  0  0  0  0  0
    6.6670   -1.0280    0.4580 H   0  0  0  0  0  0
    5.7080    1.5430    0.7710 H   0  0  0  0  0  0
    2.9780    2.9000    1.9070 C   0  0  0  0  0  0
    2.8800    3.9660    2.1320 H   0  0  0  0  0  0
    3.9820    2.5930    2.2130 H   0  0  0  0  0  0
    2.2220    2.3570    2.4870 H   0  0  0  0  0  0
   -2.2160    1.4760   -1.0400 O   0  0  0  0  0  0
   -2.9780    0.3130   -1.4150 C   0  0  0  0  0  0
   -3.3990    0.4750   -2.4140 H   0  0  0  0  0  0
   -3.8020    0.1880   -0.7020 H   0  0  0  0  0  0
   -2.1940   -0.8910   -1.4320 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  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  1  0  0  0
 15 18  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
M  END
> <s_m_entry_id>
700

> <s_m_entry_name>
CamMedNP_druglike.705

> <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>
   327.336

> <r_qp_dipole>
     5.557

> <r_qp_SASA>
   499.013

> <r_qp_FOSA>
   288.717

> <r_qp_FISA>
    61.969

> <r_qp_PISA>
   148.328

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   932.460

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0331110

> <r_qp_ACxDN^.5/SA>
   0.0090180

> <r_qp_glob>
   0.9249960

> <r_qp_QPpolrz>
    30.011

> <r_qp_QPlogPC16>
     8.943

> <r_qp_QPlogPoct>
    13.781

> <r_qp_QPlogPw>
     7.365

> <r_qp_QPlogPo/w>
     2.969

> <r_qp_QPlogS>
    -3.249

> <r_qp_CIQPlogS>
    -4.963

> <r_qp_QPlogHERG>
    -3.453

> <r_qp_QPPCaco>
  2560.072

> <r_qp_QPlogBB>
    -0.160

> <r_qp_QPPMDCK>
  1366.540

> <r_qp_QPlogKp>
    -1.755

> <r_qp_IP(eV)>
     8.341

> <r_qp_EA(eV)>
     1.391

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.158

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.017

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
3.926845

$$$$
JDW_UD_092
                    3D
 Structure written by MMmdl.
 40 43  0  0  1  0            999 V2000
    1.4840    0.7880   -0.0400 C   0  0  0  0  0  0
    0.2630    1.5030   -0.0140 C   0  0  0  0  0  0
   -0.9500    0.8730   -0.2890 C   0  0  0  0  0  0
   -0.9320   -0.4900   -0.5900 C   0  0  0  0  0  0
    0.2690   -1.2040   -0.6240 C   0  0  0  0  0  0
    1.4840   -0.5920   -0.3580 C   0  0  0  0  0  0
    0.2950    2.5620    0.2300 H   0  0  0  0  0  0
   -2.1770    1.4810   -0.2830 O   0  0  0  0  0  0
   -2.2200    2.8930   -0.0730 C   0  0  0  0  0  0
   -3.6410    3.3460   -0.1880 C   0  0  2  0  0  0
   -4.2160    2.7660   -0.8980 H   0  0  0  0  0  0
   -1.8200    3.1290    0.9200 H   0  0  0  0  0  0
   -4.0760    4.7750    0.0950 C   0  0  0  0  0  0
   -3.0930    5.8200    0.5230 C   0  0  0  0  0  0
   -2.2910    5.4130    1.1460 H   0  0  0  0  0  0
   -3.5920    6.6010    1.1060 H   0  0  0  0  0  0
   -2.6370    6.2880   -0.3550 H   0  0  0  0  0  0
   -5.3550    5.2710   -0.5080 C   0  0  0  0  0  0
   -1.6320    3.4010   -0.8470 H   0  0  0  0  0  0
   -5.8700    5.9440    0.1840 H   0  0  0  0  0  0
   -6.0390    4.4500   -0.7480 H   0  0  0  0  0  0
   -5.1490    5.8190   -1.4320 H   0  0  0  0  0  0
   -2.1120   -1.1300   -0.8620 O   0  0  0  0  0  0
   -1.9420   -2.0680   -1.0420 H   0  0  0  0  0  0
    0.2690   -2.2640   -0.8660 H   0  0  0  0  0  0
    2.5820   -1.3550   -0.4240 N   0  0  0  0  0  0
    3.7270   -0.7030   -0.1800 C   0  0  0  0  0  0
    3.8940    0.6320    0.1450 C   0  0  0  0  0  0
    2.7260    1.4000    0.2460 C   0  0  0  0  0  0
    2.7770    2.7490    0.5310 O   0  0  0  0  0  0
    2.9820    2.9520    1.9300 C   0  0  0  0  0  0
    2.8590    4.0200    2.1330 H   0  0  0  0  0  0
    3.9960    2.6680    2.2260 H   0  0  0  0  0  0
    4.9280   -1.3360   -0.2390 O   0  0  0  0  0  0
    5.8750   -0.4000    0.0390 C   0  0  0  0  0  0
    6.8960   -0.7530    0.0250 H   0  0  0  0  0  0
    5.2930    0.8250    0.2780 C   0  0  0  0  0  0
    5.8130    1.7420    0.5170 H   0  0  0  0  0  0
    2.2430    2.4070    2.5280 H   0  0  0  0  0  0
   -4.2610    3.7220    1.0520 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 40  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 18 22  1  0  0  0
 23 24  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 34  1  0  0  0
 28 29  2  0  0  0
 28 37  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 39  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
701

> <s_m_entry_name>
CamMedNP_druglike.706

> <i_qp_#stars>
0

> <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>
0

> <r_qp_mol_MW>
   315.325

> <r_qp_dipole>
     4.284

> <r_qp_SASA>
   527.433

> <r_qp_FOSA>
   274.876

> <r_qp_FISA>
    72.368

> <r_qp_PISA>
   180.189

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   941.827

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0194840

> <r_qp_ACxDN^.5/SA>
   0.0109020

> <r_qp_glob>
   0.8810060

> <r_qp_QPpolrz>
    30.048

> <r_qp_QPlogPC16>
     9.080

> <r_qp_QPlogPoct>
    14.231

> <r_qp_QPlogPw>
     8.732

> <r_qp_QPlogPo/w>
     2.533

> <r_qp_QPlogS>
    -3.076

> <r_qp_CIQPlogS>
    -3.993

> <r_qp_QPlogHERG>
    -4.317

> <r_qp_QPPCaco>
  2040.025

> <r_qp_QPlogBB>
    -0.359

> <r_qp_QPPMDCK>
  1069.127

> <r_qp_QPlogKp>
    -1.738

> <r_qp_IP(eV)>
     8.561

> <r_qp_EA(eV)>
     1.273

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.110

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.232

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
3

> <i_qp_#in56>
13

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
4.839694

$$$$
BNG_UY_041
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    0.1620    0.4940   -1.2980 C   0  0  1  0  0  0
   -0.7560    0.6410   -2.3620 O   0  0  0  0  0  0
   -1.6170    0.3650   -2.0080 H   0  0  0  0  0  0
   -0.4520    0.9460   -0.0280 C   0  0  0  0  0  0
   -0.9340    1.9030    0.1060 H   0  0  0  0  0  0
   -0.3720   -0.0260    0.8860 C   0  0  0  0  0  0
   -0.9070   -0.0220    2.2720 C   0  0  0  0  0  0
   -1.5940   -0.8610    2.4150 H   0  0  0  0  0  0
   -1.4550    0.9020    2.4860 H   0  0  0  0  0  0
   -0.0960   -0.1080    3.0010 H   0  0  0  0  0  0
    0.4380   -1.1630    0.3320 C   0  0  1  0  0  0
    0.4280   -0.9160   -1.0820 O   0  0  0  0  0  0
   -0.0540   -2.1280    0.4940 H   0  0  0  0  0  0
    1.8400   -1.1540    0.9780 C   0  0  0  0  0  0
    2.0330   -0.1690    1.4120 H   0  0  0  0  0  0
    1.7610   -1.8080    1.8600 H   0  0  0  0  0  0
    3.1160   -1.5590    0.2330 C   0  0  2  0  0  0
    3.9210   -1.3550    0.9610 H   0  0  0  0  0  0
    3.5360   -0.9660   -1.1170 C   0  0  2  0  0  0
    2.7950   -1.2110   -1.8890 H   0  0  0  0  0  0
    4.6410   -1.9500   -1.3940 C   0  0  0  0  0  0
    5.8310   -1.8240   -1.9850 C   0  0  0  0  0  0
    6.5050   -2.6720   -2.0770 H   0  0  0  0  0  0
    6.1720   -0.8860   -2.4030 H   0  0  0  0  0  0
    3.8360    0.5710   -1.1300 C   0  0  1  0  0  0
    4.3970    0.9360   -2.4070 O   0  0  0  0  0  0
    4.5450    0.7870   -0.3200 H   0  0  0  0  0  0
    2.5350    1.3610   -0.9520 C   0  0  0  0  0  0
    2.4780    2.2960    0.2190 C   0  0  0  0  0  0
    3.2020    3.1050    0.0700 H   0  0  0  0  0  0
    2.7320    1.8000    1.1570 H   0  0  0  0  0  0
    1.5000    2.7720    0.3270 H   0  0  0  0  0  0
    1.4950    1.0120   -1.7430 C   0  0  0  0  0  0
    1.7440    0.5070   -2.6800 H   0  0  0  0  0  0
    5.2410    2.0020   -2.4070 C   0  0  0  0  0  0
    5.8160    2.1940   -3.7550 C   0  0  0  0  0  0
    7.3140    2.2730   -3.7800 C   0  0  0  0  0  0
    7.7040    2.3650   -4.7990 H   0  0  0  0  0  0
    7.7510    1.3700   -3.3400 H   0  0  0  0  0  0
    7.6640    3.1410   -3.2120 H   0  0  0  0  0  0
    5.0660    2.3040   -4.8640 C   0  0  0  0  0  0
    5.5850    2.4140   -5.8170 H   0  0  0  0  0  0
    3.5660    2.3240   -4.9670 C   0  0  0  0  0  0
    3.0910    2.4160   -3.9860 H   0  0  0  0  0  0
    3.2290    1.3810   -5.4110 H   0  0  0  0  0  0
    3.0860    3.4840   -5.8280 C   0  0  0  0  0  0
    1.9930    3.4790   -5.8940 H   0  0  0  0  0  0
    3.4850    3.4160   -6.8460 H   0  0  0  0  0  0
    3.3950    4.4460   -5.4040 H   0  0  0  0  0  0
    5.5830    2.6580   -1.4340 O   0  0  0  0  0  0
    4.2020   -3.2430   -0.8160 C   0  0  0  0  0  0
    3.1480   -2.9770    0.0140 O   0  0  0  0  0  0
    4.6720   -4.3440   -1.0470 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1 12  1  0  0  0
  1 33  1  0  0  0
  2  3  1  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 14  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 19  1  0  0  0
 17 52  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 25  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 26 35  1  0  0  0
 28 29  1  0  0  0
 28 33  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 50  2  0  0  0
 36 37  1  0  0  0
 36 41  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
M  END
> <s_m_entry_id>
702

> <s_m_entry_name>
CamMedNP_druglike.707

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   374.433

> <r_qp_dipole>
     5.455

> <r_qp_SASA>
   604.964

> <r_qp_FOSA>
   408.428

> <r_qp_FISA>
   132.926

> <r_qp_PISA>
    63.610

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1151.585

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0258440

> <r_qp_ACxDN^.5/SA>
   0.0107440

> <r_qp_glob>
   0.8782800

> <r_qp_QPpolrz>
    37.329

> <r_qp_QPlogPC16>
    10.599

> <r_qp_QPlogPoct>
    17.452

> <r_qp_QPlogPw>
     9.276

> <r_qp_QPlogPo/w>
     2.974

> <r_qp_QPlogS>
    -4.136

> <r_qp_CIQPlogS>
    -4.440

> <r_qp_QPlogHERG>
    -3.805

> <r_qp_QPPCaco>
   543.709

> <r_qp_QPlogBB>
    -0.887

> <r_qp_QPPMDCK>
   256.043

> <r_qp_QPlogKp>
    -3.265

> <r_qp_IP(eV)>
     9.704

> <r_qp_EA(eV)>
     0.258

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.291

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.316

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.237

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.014856

$$$$
OTH_UY_057
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    1.5200    0.6250   -0.3240 C   0  0  0  0  0  0
    0.3320    1.3450   -0.4630 C   0  0  0  0  0  0
    0.3960    2.3750   -0.8010 H   0  0  0  0  0  0
   -0.8970    0.7390   -0.1710 C   0  0  0  0  0  0
   -2.1150    1.3640   -0.2770 O   0  0  0  0  0  0
   -2.1240    2.7350   -0.6530 C   0  0  0  0  0  0
   -3.1650    3.0720   -0.6590 H   0  0  0  0  0  0
   -1.7260    2.8690   -1.6640 H   0  0  0  0  0  0
   -1.5800    3.3480    0.0730 H   0  0  0  0  0  0
   -0.9280   -0.6080    0.2480 C   0  0  0  0  0  0
   -2.1630   -1.1340    0.5490 O   0  0  0  0  0  0
   -2.4220   -2.3930   -0.0670 C   0  0  0  0  0  0
   -3.4980   -2.4540   -0.2550 H   0  0  0  0  0  0
   -2.1610   -3.2080    0.6140 H   0  0  0  0  0  0
   -1.9100   -2.5090   -1.0290 H   0  0  0  0  0  0
    0.2700   -1.3170    0.4070 C   0  0  0  0  0  0
    0.2500   -2.6100    0.8720 O   0  0  0  0  0  0
    1.1840   -2.9310    0.9240 H   0  0  0  0  0  0
    1.4860   -0.6930    0.1120 C   0  0  0  0  0  0
    2.7520   -1.4060    0.2640 C   0  0  0  0  0  0
    2.7530   -2.5680    0.6620 O   0  0  0  0  0  0
    3.9810   -0.6820   -0.0750 C   0  0  0  0  0  0
    4.9150   -1.2140    0.0480 H   0  0  0  0  0  0
    3.8880    0.5850   -0.4990 C   0  0  0  0  0  0
    5.0830    1.3770   -0.8500 C   0  0  0  0  0  0
    2.6900    1.2770   -0.6260 O   0  0  0  0  0  0
    6.1300    0.8370   -1.6110 C   0  0  0  0  0  0
    6.0850   -0.1910   -1.9660 H   0  0  0  0  0  0
    7.2530    1.6080   -1.9500 C   0  0  0  0  0  0
    8.0320    1.1390   -2.5420 H   0  0  0  0  0  0
    7.3440    2.9360   -1.5360 C   0  0  0  0  0  0
    8.3770    3.7950   -1.7980 O   0  0  0  0  0  0
    9.4700    3.2800   -2.5480 C   0  0  0  0  0  0
   10.2060    4.0810   -2.6600 H   0  0  0  0  0  0
    9.1520    2.9770   -3.5510 H   0  0  0  0  0  0
    9.9560    2.4520   -2.0200 H   0  0  0  0  0  0
    6.3020    3.4850   -0.7850 C   0  0  0  0  0  0
    6.3600    4.5210   -0.4600 H   0  0  0  0  0  0
    5.1810    2.7170   -0.4480 C   0  0  0  0  0  0
    4.3900    3.1780    0.1390 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  1 26  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 19  2  0  0  0
 17 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
 24 26  1  0  0  0
 25 27  2  0  0  0
 25 39  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
703

> <s_m_entry_name>
CamMedNP_druglike.708

> <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>
   328.321

> <r_qp_dipole>
     7.440

> <r_qp_SASA>
   574.414

> <r_qp_FOSA>
   273.112

> <r_qp_FISA>
    74.178

> <r_qp_PISA>
   227.124

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   994.295

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0556710

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8387200

> <r_qp_QPpolrz>
    33.238

> <r_qp_QPlogPC16>
     9.541

> <r_qp_QPlogPoct>
    13.714

> <r_qp_QPlogPw>
     6.701

> <r_qp_QPlogPo/w>
     3.343

> <r_qp_QPlogS>
    -4.095

> <r_qp_CIQPlogS>
    -4.917

> <r_qp_QPlogHERG>
    -5.225

> <r_qp_QPPCaco>
  1960.961

> <r_qp_QPlogBB>
    -0.381

> <r_qp_QPPMDCK>
  1024.411

> <r_qp_QPlogKp>
    -1.702

> <r_qp_IP(eV)>
     8.866

> <r_qp_EA(eV)>
     0.888

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.131

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.747

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.523453

$$$$
SE_UB_006_73
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
    1.9710    0.4220   -1.1240 C   0  0  0  0  0  0
    2.0410    0.5570   -2.5010 C   0  0  0  0  0  0
    2.6020    1.3620   -2.9640 H   0  0  0  0  0  0
    1.3570   -0.3720   -3.2920 C   0  0  0  0  0  0
    1.3940   -0.2880   -4.3760 H   0  0  0  0  0  0
    0.6190   -1.4160   -2.7040 C   0  0  0  0  0  0
    0.0970   -2.1280   -3.3400 H   0  0  0  0  0  0
    0.5480   -1.5440   -1.3160 C   0  0  0  0  0  0
   -0.0200   -2.3450   -0.8590 H   0  0  0  0  0  0
    1.2260   -0.6120   -0.5590 C   0  0  0  0  0  0
    1.2880   -0.5390    0.8230 N   0  0  0  0  0  0
    0.8330   -1.1760    1.4600 H   0  0  0  0  0  0
    2.0720    0.5300    1.2460 C   0  0  0  0  0  0
    2.5760    1.2630   -0.0240 C   0  0  1  0  0  0
    2.2900    0.8220    2.4110 O   0  0  0  0  0  0
    4.1110    1.4220   -0.1060 C   0  0  1  0  0  0
    4.4030    1.4440   -1.1680 H   0  0  0  0  0  0
    4.3030    2.7770    0.4430 N   0  0  0  0  0  0
    3.2600    3.5970   -0.1580 C   0  0  0  0  0  0
    3.4680    3.8110   -1.2140 H   0  0  0  0  0  0
    3.1220    4.5460    0.3700 H   0  0  0  0  0  0
    2.0290    2.7080   -0.0380 C   0  0  0  0  0  0
    1.3360    2.9070   -0.8630 H   0  0  0  0  0  0
    1.4980    2.9410    0.8930 H   0  0  0  0  0  0
    5.0380    0.4100    0.6240 C   0  0  1  0  0  0
    4.7880    0.4410    1.6940 H   0  0  0  0  0  0
    4.8600   -1.0190    0.1280 C   0  0  0  0  0  0
    5.0630   -1.4060   -1.1410 C   0  0  0  0  0  0
    5.3410   -0.7060   -1.9200 H   0  0  0  0  0  0
    5.0220   -2.7080   -1.5640 O   0  0  0  0  0  0
    4.7300   -2.8190   -2.9530 C   0  0  0  0  0  0
    4.6580   -3.8820   -3.2000 H   0  0  0  0  0  0
    5.5330   -2.3810   -3.5560 H   0  0  0  0  0  0
    3.7730   -2.3460   -3.1910 H   0  0  0  0  0  0
    6.5290    0.8920    0.5050 C   0  0  2  0  0  0
    6.8300    0.8330   -0.5510 H   0  0  0  0  0  0
    7.4930   -0.0030    1.3200 C   0  0  0  0  0  0
    8.9590    0.3900    1.1960 C   0  0  0  0  0  0
    9.1630    1.3490    1.6810 H   0  0  0  0  0  0
    9.2620    0.4560    0.1460 H   0  0  0  0  0  0
    9.5900   -0.3620    1.6820 H   0  0  0  0  0  0
    7.4080   -1.0410    0.9810 H   0  0  0  0  0  0
    7.2080    0.0100    2.3790 H   0  0  0  0  0  0
    6.6520    2.3720    0.9330 C   0  0  0  0  0  0
    7.6580    2.7470    0.7180 H   0  0  0  0  0  0
    6.5060    2.4530    2.0180 H   0  0  0  0  0  0
    5.6500    3.2780    0.2180 C   0  0  0  0  0  0
    5.8870    3.3290   -0.8530 H   0  0  0  0  0  0
    5.7450    4.2930    0.6220 H   0  0  0  0  0  0
    4.5380   -2.0330    1.1610 C   0  0  0  0  0  0
    3.5090   -2.8270    0.7600 O   0  0  0  0  0  0
    3.1200   -3.8130    1.7160 C   0  0  0  0  0  0
    2.3090   -4.4040    1.2820 H   0  0  0  0  0  0
    2.7510   -3.3340    2.6280 H   0  0  0  0  0  0
    3.9570   -4.4820    1.9400 H   0  0  0  0  0  0
    5.0930   -2.0790    2.2500 O   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  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 16  1  0  0  0
 14 22  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 25  1  0  0  0
 18 19  1  0  0  0
 18 47  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 24  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 35  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  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 44  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 56  2  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
M  END
> <s_m_entry_id>
704

> <s_m_entry_name>
CamMedNP_druglike.709

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   384.474

> <r_qp_dipole>
     7.349

> <r_qp_SASA>
   608.619

> <r_qp_FOSA>
   407.828

> <r_qp_FISA>
    76.476

> <r_qp_PISA>
   124.315

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.956

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     8.200

> <r_qp_dip^2/V>
   0.0457300

> <r_qp_ACxDN^.5/SA>
   0.0134730

> <r_qp_glob>
   0.8877860

> <r_qp_QPpolrz>
    39.727

> <r_qp_QPlogPC16>
    10.913

> <r_qp_QPlogPoct>
    19.378

> <r_qp_QPlogPw>
    11.209

> <r_qp_QPlogPo/w>
     2.393

> <r_qp_QPlogS>
    -2.531

> <r_qp_CIQPlogS>
    -3.204

> <r_qp_QPlogHERG>
    -4.667

> <r_qp_QPPCaco>
   465.135

> <r_qp_QPlogBB>
     0.074

> <r_qp_QPPMDCK>
   239.289

> <r_qp_QPlogKp>
    -4.170

> <r_qp_IP(eV)>
     8.767

> <r_qp_EA(eV)>
     0.089

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.083

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.703

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.172

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.076523

$$$$
JDW_UD_093
                    3D
 Structure written by MMmdl.
 40 43  0  0  1  0            999 V2000
    1.4000    0.7930   -0.0400 C   0  0  0  0  0  0
    0.1930    1.5200   -0.1140 C   0  0  0  0  0  0
   -1.0290    0.8600   -0.2030 C   0  0  0  0  0  0
   -1.0570   -0.5280   -0.2500 C   0  0  0  0  0  0
    0.1310   -1.2530   -0.1700 C   0  0  0  0  0  0
    1.3640   -0.6250   -0.0700 C   0  0  0  0  0  0
    0.2020    2.6080   -0.0920 H   0  0  0  0  0  0
    0.0890   -2.3400   -0.2000 H   0  0  0  0  0  0
    2.4480   -1.4100   -0.0140 N   0  0  0  0  0  0
    3.6100   -0.7480    0.0520 C   0  0  0  0  0  0
    3.8110    0.6220    0.0900 C   0  0  0  0  0  0
    2.6600    1.4230    0.0720 C   0  0  0  0  0  0
    2.7470    2.7990    0.0720 O   0  0  0  0  0  0
    3.0070    3.2810    1.3910 C   0  0  0  0  0  0
    2.9100    4.3700    1.3740 H   0  0  0  0  0  0
    4.0270    3.0380    1.7060 H   0  0  0  0  0  0
    2.2820    2.8880    2.1130 H   0  0  0  0  0  0
    4.7980   -1.4070    0.0840 O   0  0  0  0  0  0
    5.7700   -0.4560    0.1300 C   0  0  0  0  0  0
    6.7830   -0.8300    0.1550 H   0  0  0  0  0  0
    5.2170    0.8050    0.1320 C   0  0  0  0  0  0
    5.7600    1.7390    0.1600 H   0  0  0  0  0  0
   -2.1560    1.6330   -0.2460 O   0  0  0  0  0  0
   -3.3380    0.8630    0.0150 C   0  0  0  0  0  0
   -4.1840    1.5000   -0.2600 H   0  0  0  0  0  0
   -3.3890    0.6760    1.0950 H   0  0  0  0  0  0
   -3.3320   -0.4370   -0.7940 C   0  0  2  0  0  0
   -3.1640   -0.2150   -1.8580 H   0  0  0  0  0  0
   -4.6360   -1.2760   -0.6630 C   0  0  0  0  0  0
   -4.5460   -2.3670   -1.5980 O   0  0  0  0  0  0
   -5.3280   -2.9340   -1.4820 H   0  0  0  0  0  0
   -5.8820   -0.4720   -1.0520 C   0  0  0  0  0  0
   -5.7570   -0.0180   -2.0420 H   0  0  0  0  0  0
   -6.1080    0.3180   -0.3300 H   0  0  0  0  0  0
   -6.7620   -1.1230   -1.1210 H   0  0  0  0  0  0
   -4.8140   -1.8810    0.7350 C   0  0  0  0  0  0
   -3.9830   -2.5470    0.9900 H   0  0  0  0  0  0
   -5.7200   -2.4980    0.7780 H   0  0  0  0  0  0
   -4.8950   -1.1100    1.5070 H   0  0  0  0  0  0
   -2.2150   -1.2480   -0.3640 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 13  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
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  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
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 40  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 29 36  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
705

> <s_m_entry_name>
CamMedNP_druglike.710

> <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>
   315.325

> <r_qp_dipole>
     4.928

> <r_qp_SASA>
   507.969

> <r_qp_FOSA>
   256.751

> <r_qp_FISA>
    60.592

> <r_qp_PISA>
   190.626

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   922.067

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0263400

> <r_qp_ACxDN^.5/SA>
   0.0088590

> <r_qp_glob>
   0.9019220

> <r_qp_QPpolrz>
    30.641

> <r_qp_QPlogPC16>
     8.996

> <r_qp_QPlogPoct>
    13.937

> <r_qp_QPlogPw>
     7.886

> <r_qp_QPlogPo/w>
     3.016

> <r_qp_QPlogS>
    -3.483

> <r_qp_CIQPlogS>
    -4.716

> <r_qp_QPlogHERG>
    -4.028

> <r_qp_QPPCaco>
  2638.188

> <r_qp_QPlogBB>
    -0.114

> <r_qp_QPPMDCK>
  1411.665

> <r_qp_QPlogKp>
    -1.677

> <r_qp_IP(eV)>
     8.414

> <r_qp_EA(eV)>
     1.190

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.163

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.203

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
2.185489

$$$$
BNG_UY_040
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    0.1620    0.5520   -1.2660 C   0  0  1  0  0  0
   -0.7650    0.7390   -2.3160 O   0  0  0  0  0  0
   -1.6250    0.4640   -1.9600 H   0  0  0  0  0  0
   -0.4340    0.9770    0.0220 C   0  0  0  0  0  0
   -0.9020    1.9350    0.1870 H   0  0  0  0  0  0
   -0.3550   -0.0200    0.9090 C   0  0  0  0  0  0
   -0.8760   -0.0480    2.2990 C   0  0  0  0  0  0
   -1.5710   -0.8830    2.4270 H   0  0  0  0  0  0
   -1.4110    0.8760    2.5440 H   0  0  0  0  0  0
   -0.0590   -0.1630    3.0180 H   0  0  0  0  0  0
    0.4360   -1.1520    0.3150 C   0  0  1  0  0  0
    0.4150   -0.8660   -1.0910 O   0  0  0  0  0  0
   -0.0660   -2.1140    0.4560 H   0  0  0  0  0  0
    1.8450   -1.1760    0.9460 C   0  0  0  0  0  0
    2.0540   -0.2060    1.4060 H   0  0  0  0  0  0
    1.7670   -1.8540    1.8110 H   0  0  0  0  0  0
    3.1080   -1.5750    0.1770 C   0  0  2  0  0  0
    3.9220   -1.4010    0.9020 H   0  0  0  0  0  0
    3.5210   -0.9490   -1.1600 C   0  0  2  0  0  0
    2.7700   -1.1640   -1.9310 H   0  0  0  0  0  0
    4.6120   -1.9380   -1.4760 C   0  0  0  0  0  0
    5.7970   -1.8090   -2.0750 C   0  0  0  0  0  0
    6.4600   -2.6620   -2.1990 H   0  0  0  0  0  0
    6.1450   -0.8630   -2.4710 H   0  0  0  0  0  0
    3.8390    0.5830   -1.1330 C   0  0  1  0  0  0
    4.3930    0.9790   -2.4040 O   0  0  0  0  0  0
    4.5570    0.7680   -0.3230 H   0  0  0  0  0  0
    2.5490    1.3830   -0.9210 C   0  0  0  0  0  0
    2.5130    2.2880    0.2740 C   0  0  0  0  0  0
    3.2460    3.0910    0.1410 H   0  0  0  0  0  0
    2.7680    1.7630    1.1970 H   0  0  0  0  0  0
    1.5420    2.7730    0.4040 H   0  0  0  0  0  0
    1.4970    1.0680   -1.7110 C   0  0  0  0  0  0
    1.7310    0.5850   -2.6640 H   0  0  0  0  0  0
    5.2510    2.0330   -2.3800 C   0  0  0  0  0  0
    5.8230    2.2610   -3.7260 C   0  0  0  0  0  0
    7.3130    2.4320   -3.7420 C   0  0  0  0  0  0
    7.7040    2.5390   -4.7590 H   0  0  0  0  0  0
    7.8020    1.5610   -3.2910 H   0  0  0  0  0  0
    7.6050    3.3240   -3.1790 H   0  0  0  0  0  0
    5.0780    2.3240   -4.8420 C   0  0  0  0  0  0
    5.5900    2.4730   -5.7920 H   0  0  0  0  0  0
    3.5880    2.2630   -4.9560 C   0  0  0  0  0  0
    3.0800    2.4870   -4.0160 H   0  0  0  0  0  0
    3.2760    1.2760   -5.3090 H   0  0  0  0  0  0
    3.2490    3.0080   -5.6840 H   0  0  0  0  0  0
    5.6070    2.6550   -1.3900 O   0  0  0  0  0  0
    4.1640   -3.2420   -0.9300 C   0  0  0  0  0  0
    3.1200   -2.9870   -0.0820 O   0  0  0  0  0  0
    4.6190   -4.3420   -1.1960 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1 12  1  0  0  0
  1 33  1  0  0  0
  2  3  1  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 14  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 19  1  0  0  0
 17 49  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 25  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 26 35  1  0  0  0
 28 29  1  0  0  0
 28 33  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 47  2  0  0  0
 36 37  1  0  0  0
 36 41  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
M  END
> <s_m_entry_id>
706

> <s_m_entry_name>
CamMedNP_druglike.711

> <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>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   360.406

> <r_qp_dipole>
     5.341

> <r_qp_SASA>
   573.668

> <r_qp_FOSA>
   370.135

> <r_qp_FISA>
   134.759

> <r_qp_PISA>
    68.775

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1090.110

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0261690

> <r_qp_ACxDN^.5/SA>
   0.0113310

> <r_qp_glob>
   0.8929310

> <r_qp_QPpolrz>
    35.561

> <r_qp_QPlogPC16>
    10.148

> <r_qp_QPlogPoct>
    16.911

> <r_qp_QPlogPw>
     9.469

> <r_qp_QPlogPo/w>
     2.592

> <r_qp_QPlogS>
    -3.765

> <r_qp_CIQPlogS>
    -4.159

> <r_qp_QPlogHERG>
    -3.592

> <r_qp_QPPCaco>
   522.376

> <r_qp_QPlogBB>
    -0.804

> <r_qp_QPPMDCK>
   245.201

> <r_qp_QPlogKp>
    -3.377

> <r_qp_IP(eV)>
     9.697

> <r_qp_EA(eV)>
     0.256

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.181

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.769

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.560

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.026024

$$$$
SE_UB_006_83
                    3D
 Structure written by MMmdl.
 51 55  0  0  1  0            999 V2000
    1.7390    0.4020   -0.4520 C   0  0  0  0  0  0
    1.4520    0.7070   -1.7720 C   0  0  0  0  0  0
    1.7510    1.6520   -2.2140 H   0  0  0  0  0  0
    0.7560   -0.2390   -2.5320 C   0  0  0  0  0  0
    0.5190   -0.0260   -3.5720 H   0  0  0  0  0  0
    0.3570   -1.4660   -1.9700 C   0  0  0  0  0  0
   -0.1820   -2.1860   -2.5820 H   0  0  0  0  0  0
    0.6470   -1.7670   -0.6380 C   0  0  0  0  0  0
    0.3450   -2.7120   -0.2030 H   0  0  0  0  0  0
    1.3340   -0.8170    0.0890 C   0  0  0  0  0  0
    1.7370   -0.9050    1.4120 N   0  0  0  0  0  0
    1.5670   -1.6930    2.0220 H   0  0  0  0  0  0
    2.4220    0.2370    1.8180 C   0  0  0  0  0  0
    2.4570    1.2080    0.6070 C   0  0  1  0  0  0
    2.8850    0.4170    2.9320 O   0  0  0  0  0  0
    3.8700    1.6820    0.2100 C   0  0  1  0  0  0
    3.8770    1.9180   -0.8660 H   0  0  0  0  0  0
    3.9840    2.9420    0.9710 N   0  0  0  0  0  0
    2.7140    3.6290    0.7850 C   0  0  0  0  0  0
    2.6290    4.0580   -0.2210 H   0  0  0  0  0  0
    2.5600    4.4260    1.5190 H   0  0  0  0  0  0
    1.6960    2.5060    0.9600 C   0  0  0  0  0  0
    0.8220    2.6880    0.3240 H   0  0  0  0  0  0
    1.3420    2.4880    1.9980 H   0  0  0  0  0  0
    5.0980    0.7960    0.5170 C   0  0  2  0  0  0
    5.1380    0.6130    1.6000 H   0  0  0  0  0  0
    6.3740    1.5770    0.1060 C   0  0  1  0  0  0
    6.3110    1.7940   -0.9730 H   0  0  0  0  0  0
    6.4300    2.9210    0.8450 C   0  0  0  0  0  0
    7.2860    3.5140    0.5010 H   0  0  0  0  0  0
    6.5670    2.7510    1.9200 H   0  0  0  0  0  0
    5.1510    3.7340    0.6050 C   0  0  0  0  0  0
    5.1040    4.0460   -0.4460 H   0  0  0  0  0  0
    5.1940    4.6440    1.2150 H   0  0  0  0  0  0
    5.1210   -0.5520   -0.1490 C   0  0  0  0  0  0
    4.1930   -1.1080   -0.2200 H   0  0  0  0  0  0
    6.2540   -1.0980   -0.6230 C   0  0  0  0  0  0
    7.4960   -0.4970   -0.5360 O   0  0  0  0  0  0
    7.5840    0.6560    0.3250 C   0  0  1  0  0  0
    8.9170    1.3260    0.0070 C   0  0  0  0  0  0
    9.7340    0.5970    0.0670 H   0  0  0  0  0  0
    9.1390    2.1410    0.7010 H   0  0  0  0  0  0
    8.9230    1.7200   -1.0150 H   0  0  0  0  0  0
    7.6170    0.3000    1.3630 H   0  0  0  0  0  0
    6.1560   -2.4330   -1.2800 C   0  0  0  0  0  0
    5.1170   -3.0690   -1.4140 O   0  0  0  0  0  0
    7.3860   -2.8340   -1.7030 O   0  0  0  0  0  0
    7.4020   -4.1080   -2.3460 C   0  0  0  0  0  0
    8.4320   -4.3270   -2.6410 H   0  0  0  0  0  0
    6.7790   -4.0910   -3.2460 H   0  0  0  0  0  0
    7.0650   -4.8890   -1.6570 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  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 16  1  0  0  0
 14 22  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 25  1  0  0  0
 18 19  1  0  0  0
 18 32  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 24  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 35  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 39  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 45 46  2  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
M  END
> <s_m_entry_id>
707

> <s_m_entry_name>
CamMedNP_druglike.712

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   368.432

> <r_qp_dipole>
     2.458

> <r_qp_SASA>
   619.604

> <r_qp_FOSA>
   355.558

> <r_qp_FISA>
   111.955

> <r_qp_PISA>
   152.091

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1140.932

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0052960

> <r_qp_ACxDN^.5/SA>
   0.0117010

> <r_qp_glob>
   0.8522310

> <r_qp_QPpolrz>
    40.316

> <r_qp_QPlogPC16>
    10.924

> <r_qp_QPlogPoct>
    18.698

> <r_qp_QPlogPw>
    11.392

> <r_qp_QPlogPo/w>
     2.303

> <r_qp_QPlogS>
    -3.548

> <r_qp_CIQPlogS>
    -3.439

> <r_qp_QPlogHERG>
    -5.375

> <r_qp_QPPCaco>
   214.354

> <r_qp_QPlogBB>
    -0.126

> <r_qp_QPPMDCK>
   103.577

> <r_qp_QPlogKp>
    -5.014

> <r_qp_IP(eV)>
     8.748

> <r_qp_EA(eV)>
     0.030

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.271

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.154

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.530

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.00101

$$$$
ZTF_UY_016
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    1.1820    0.5820   -0.0890 C   0  0  0  0  0  0
   -0.0720    1.1840   -0.1870 C   0  0  0  0  0  0
   -0.1620    2.2220   -0.4910 H   0  0  0  0  0  0
   -1.2120    0.4410    0.1060 C   0  0  0  0  0  0
   -2.4190    1.0650   -0.0080 O   0  0  0  0  0  0
   -3.1240    0.4370    0.2240 H   0  0  0  0  0  0
   -1.1190   -0.8930    0.5010 C   0  0  0  0  0  0
   -2.0050   -1.4770    0.7310 H   0  0  0  0  0  0
    0.1380   -1.4930    0.6000 C   0  0  0  0  0  0
    0.2180   -2.5340    0.9060 H   0  0  0  0  0  0
    1.2850   -0.7520    0.3020 C   0  0  0  0  0  0
    2.6160   -1.3660    0.3930 C   0  0  0  0  0  0
    2.7520   -2.5150    0.7980 O   0  0  0  0  0  0
    3.7610   -0.5200   -0.0150 C   0  0  0  0  0  0
    5.1280   -1.0560   -0.0860 C   0  0  0  0  0  0
    3.5080    0.7460   -0.3680 C   0  0  0  0  0  0
    4.2650    1.4470   -0.6960 H   0  0  0  0  0  0
    2.2750    1.3540   -0.3920 O   0  0  0  0  0  0
    5.5100   -1.9220   -1.1480 C   0  0  0  0  0  0
    4.5390   -2.1850   -2.0840 O   0  0  0  0  0  0
    4.8240   -3.1810   -3.0580 C   0  0  0  0  0  0
    3.9220   -3.3260   -3.6600 H   0  0  0  0  0  0
    5.0670   -4.1390   -2.5880 H   0  0  0  0  0  0
    5.6230   -2.8540   -3.7300 H   0  0  0  0  0  0
    6.8150   -2.4280   -1.2010 C   0  0  0  0  0  0
    7.1620   -3.0840   -1.9890 H   0  0  0  0  0  0
    7.6940   -2.0600   -0.2020 C   0  0  0  0  0  0
    7.3260   -1.2220    0.8230 C   0  0  0  0  0  0
    8.3440   -0.9880    1.6940 O   0  0  0  0  0  0
    9.3960   -1.7790    1.1030 C   0  0  0  0  0  0
    8.9920   -2.4580   -0.1040 O   0  0  0  0  0  0
    9.7250   -2.5280    1.8330 H   0  0  0  0  0  0
   10.2410   -1.1210    0.8690 H   0  0  0  0  0  0
    6.0540   -0.7020    0.9110 C   0  0  0  0  0  0
    5.7850   -0.0470    1.7340 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 19  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 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  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 34  2  0  0  0
 29 30  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
M  END
> <s_m_entry_id>
708

> <s_m_entry_name>
CamMedNP_druglike.713

> <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>
   312.278

> <r_qp_dipole>
     2.273

> <r_qp_SASA>
   499.888

> <r_qp_FOSA>
   162.172

> <r_qp_FISA>
    88.894

> <r_qp_PISA>
   248.822

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   878.972

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0058790

> <r_qp_ACxDN^.5/SA>
   0.0110030

> <r_qp_glob>
   0.8877190

> <r_qp_QPpolrz>
    29.472

> <r_qp_QPlogPC16>
     9.115

> <r_qp_QPlogPoct>
    13.969

> <r_qp_QPlogPw>
     9.440

> <r_qp_QPlogPo/w>
     2.243

> <r_qp_QPlogS>
    -3.152

> <r_qp_CIQPlogS>
    -4.454

> <r_qp_QPlogHERG>
    -4.535

> <r_qp_QPPCaco>
  1422.071

> <r_qp_QPlogBB>
    -0.369

> <r_qp_QPPMDCK>
   723.835

> <r_qp_QPlogKp>
    -1.993

> <r_qp_IP(eV)>
     8.678

> <r_qp_EA(eV)>
     0.464

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.136

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.508

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.417

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
3.028339

$$$$
ZTF_UY_017
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    1.2310    0.5760    0.1460 C   0  0  0  0  0  0
   -0.0010    1.2230    0.1760 C   0  0  0  0  0  0
   -0.0660    2.3000    0.0540 H   0  0  0  0  0  0
   -1.1530    0.4690    0.3650 C   0  0  0  0  0  0
   -2.3590    1.1160    0.3940 O   0  0  0  0  0  0
   -3.0210    0.4100    0.5340 H   0  0  0  0  0  0
   -1.1060   -0.9220    0.5260 C   0  0  0  0  0  0
   -2.3280   -1.5190    0.7030 O   0  0  0  0  0  0
   -2.3290   -2.9330    0.8660 C   0  0  0  0  0  0
   -3.3670   -3.2530    0.9940 H   0  0  0  0  0  0
   -1.7770   -3.2260    1.7660 H   0  0  0  0  0  0
   -1.9320   -3.4330   -0.0230 H   0  0  0  0  0  0
    0.1320   -1.5640    0.4950 C   0  0  0  0  0  0
    0.2200   -2.6390    0.6150 H   0  0  0  0  0  0
    1.2970   -0.8070    0.3040 C   0  0  0  0  0  0
    2.6120   -1.4640    0.2700 C   0  0  0  0  0  0
    2.7010   -2.6780    0.4070 O   0  0  0  0  0  0
    3.7970   -0.5900    0.0700 C   0  0  0  0  0  0
    5.1690   -1.1230   -0.0010 C   0  0  0  0  0  0
    3.5650    0.7220   -0.0740 C   0  0  0  0  0  0
    4.3400    1.4600   -0.2450 H   0  0  0  0  0  0
    2.3440    1.3530   -0.0430 O   0  0  0  0  0  0
    5.4690   -2.1940   -0.8760 C   0  0  0  0  0  0
    4.6870   -2.6300   -1.4950 H   0  0  0  0  0  0
    6.7640   -2.7180   -0.9640 C   0  0  0  0  0  0
    6.9930   -3.5400   -1.6340 H   0  0  0  0  0  0
    7.7380   -2.1580   -0.1670 C   0  0  0  0  0  0
    7.4590   -1.1210    0.6900 C   0  0  0  0  0  0
    8.5550   -0.7160    1.3870 O   0  0  0  0  0  0
    9.5550   -1.6200    0.8720 C   0  0  0  0  0  0
    9.0430   -2.5360   -0.1180 O   0  0  0  0  0  0
    9.9670   -2.2000    1.7060 H   0  0  0  0  0  0
   10.3610   -1.0310    0.4210 H   0  0  0  0  0  0
    6.1920   -0.5830    0.7980 C   0  0  0  0  0  0
    6.0080    0.2280    1.4940 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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  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  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 19 23  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 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
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 34  2  0  0  0
 29 30  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
M  END
> <s_m_entry_id>
709

> <s_m_entry_name>
CamMedNP_druglike.714

> <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>
   312.278

> <r_qp_dipole>
     1.815

> <r_qp_SASA>
   493.002

> <r_qp_FOSA>
   163.678

> <r_qp_FISA>
    88.459

> <r_qp_PISA>
   240.865

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   870.413

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0037850

> <r_qp_ACxDN^.5/SA>
   0.0111560

> <r_qp_glob>
   0.8942650

> <r_qp_QPpolrz>
    29.054

> <r_qp_QPlogPC16>
     9.012

> <r_qp_QPlogPoct>
    13.795

> <r_qp_QPlogPw>
     9.366

> <r_qp_QPlogPo/w>
     2.181

> <r_qp_QPlogS>
    -3.044

> <r_qp_CIQPlogS>
    -4.454

> <r_qp_QPlogHERG>
    -4.392

> <r_qp_QPPCaco>
  1435.617

> <r_qp_QPlogBB>
    -0.355

> <r_qp_QPPMDCK>
   731.291

> <r_qp_QPlogKp>
    -2.013

> <r_qp_IP(eV)>
     8.850

> <r_qp_EA(eV)>
     0.665

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.155

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.220

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.174

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
3.769602

$$$$
LBS_UY_036
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    1.2660    0.5530   -0.2520 C   0  0  0  0  0  0
    0.1320    1.2920   -0.5930 C   0  0  0  0  0  0
    0.2110    2.2870   -1.0170 H   0  0  0  0  0  0
   -1.1020    0.7100   -0.3730 C   0  0  0  0  0  0
   -1.2320   -0.5520    0.1640 C   0  0  0  0  0  0
   -0.1230   -1.2980    0.5070 C   0  0  0  0  0  0
   -0.2790   -2.5480    1.0390 O   0  0  0  0  0  0
    0.6260   -2.9070    1.2150 H   0  0  0  0  0  0
    1.1400   -0.7310    0.2940 C   0  0  0  0  0  0
   -2.3040    1.2860   -0.6460 O   0  0  0  0  0  0
   -3.2080    0.2450   -0.2220 C   0  0  0  0  0  0
   -3.8250   -0.0540   -1.0770 H   0  0  0  0  0  0
   -3.8630    0.6460    0.5600 H   0  0  0  0  0  0
   -2.5360   -0.9210    0.2920 O   0  0  0  0  0  0
    2.3560   -1.4750    0.6390 C   0  0  0  0  0  0
    2.2370   -2.6030    1.1120 O   0  0  0  0  0  0
    3.6570   -0.8060    0.3990 C   0  0  0  0  0  0
    4.9480   -1.4490    0.6940 C   0  0  0  0  0  0
    3.6120    0.4220   -0.1370 C   0  0  0  0  0  0
    4.4890    1.0090   -0.3820 H   0  0  0  0  0  0
    2.4870    1.1370   -0.4740 O   0  0  0  0  0  0
    5.2300   -2.7360    0.2160 C   0  0  0  0  0  0
    4.4930   -3.2800   -0.3720 H   0  0  0  0  0  0
    6.4640   -3.3480    0.4780 C   0  0  0  0  0  0
    6.6310   -4.3440    0.0820 H   0  0  0  0  0  0
    7.4330   -2.6820    1.2280 C   0  0  0  0  0  0
    8.6740   -3.1600    1.5510 O   0  0  0  0  0  0
    9.0100   -4.4540    1.0680 C   0  0  0  0  0  0
   10.0260   -4.6830    1.4050 H   0  0  0  0  0  0
    9.0090   -4.4800   -0.0270 H   0  0  0  0  0  0
    8.3430   -5.2170    1.4820 H   0  0  0  0  0  0
    7.1530   -1.4040    1.7180 C   0  0  0  0  0  0
    7.8980   -0.8800    2.3100 H   0  0  0  0  0  0
    5.9230   -0.7920    1.4560 C   0  0  0  0  0  0
    5.7390    0.2010    1.8620 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 15  1  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  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 22  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 21  1  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
 26 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
710

> <s_m_entry_name>
CamMedNP_druglike.715

> <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>
   312.278

> <r_qp_dipole>
     4.088

> <r_qp_SASA>
   490.734

> <r_qp_FOSA>
   163.617

> <r_qp_FISA>
    73.081

> <r_qp_PISA>
   254.036

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   867.040

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0192790

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8960770

> <r_qp_QPpolrz>
    29.045

> <r_qp_QPlogPC16>
     8.748

> <r_qp_QPlogPoct>
    11.959

> <r_qp_QPlogPw>
     6.896

> <r_qp_QPlogPo/w>
     2.552

> <r_qp_QPlogS>
    -2.672

> <r_qp_CIQPlogS>
    -4.691

> <r_qp_QPlogHERG>
    -4.425

> <r_qp_QPPCaco>
  2008.525

> <r_qp_QPlogBB>
    -0.224

> <r_qp_QPPMDCK>
  1051.295

> <r_qp_QPlogKp>
    -1.683

> <r_qp_IP(eV)>
     8.904

> <r_qp_EA(eV)>
     0.853

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.196

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.131

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
13.774848

$$$$
PTA_UDS_218_1
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.2920    0.7920    0.2220 C   0  0  0  0  0  0
    0.0310    1.3920    0.0810 C   0  0  0  0  0  0
   -0.0790    2.7400   -0.1700 O   0  0  0  0  0  0
   -0.3350    3.4530    1.0400 C   0  0  0  0  0  0
   -0.2050    4.5190    0.8340 H   0  0  0  0  0  0
    0.3620    3.1750    1.8390 H   0  0  0  0  0  0
   -1.3670    3.2980    1.3740 H   0  0  0  0  0  0
   -1.1420    0.6110    0.0960 C   0  0  0  0  0  0
   -2.3200    1.2860   -0.0960 O   0  0  0  0  0  0
   -3.5140    0.5190   -0.1660 C   0  0  0  0  0  0
   -4.3430    1.2070   -0.3580 H   0  0  0  0  0  0
   -3.7150    0.0160    0.7860 H   0  0  0  0  0  0
   -3.4780   -0.1970   -0.9940 H   0  0  0  0  0  0
   -1.0410   -0.7670    0.2990 C   0  0  0  0  0  0
   -1.9140   -1.4100    0.3330 H   0  0  0  0  0  0
    0.2120   -1.3600    0.4560 C   0  0  0  0  0  0
    0.2820   -2.4360    0.6070 H   0  0  0  0  0  0
    1.3730   -0.5860    0.4070 C   0  0  0  0  0  0
    2.5480   -1.2760    0.5540 O   0  0  0  0  0  0
    3.7240   -0.6000    0.3550 C   0  0  0  0  0  0
    3.8110    0.7760    0.1590 C   0  0  0  0  0  0
    2.5570    1.5490    0.1980 C   0  0  0  0  0  0
    2.5630    2.7720    0.2460 O   0  0  0  0  0  0
    4.8790   -1.3870    0.3630 C   0  0  0  0  0  0
    4.8020   -2.4600    0.5230 H   0  0  0  0  0  0
    6.1350   -0.8110    0.1650 C   0  0  0  0  0  0
    7.1780   -1.6950    0.1960 O   0  0  0  0  0  0
    8.4830   -1.1650    0.0040 C   0  0  0  0  0  0
    9.1930   -1.9950    0.0620 H   0  0  0  0  0  0
    8.7400   -0.4510    0.7940 H   0  0  0  0  0  0
    8.5830   -0.7100   -0.9880 H   0  0  0  0  0  0
    6.2280    0.5650   -0.0450 C   0  0  0  0  0  0
    7.1900    1.0370   -0.2110 H   0  0  0  0  0  0
    5.0680    1.3530   -0.0490 C   0  0  0  0  0  0
    5.1880    2.6950   -0.2770 O   0  0  0  0  0  0
    6.1210    2.9430   -0.3730 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 22  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 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
 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
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
M  END
> <s_m_entry_id>
711

> <s_m_entry_name>
CamMedNP_druglike.716

> <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>
   302.283

> <r_qp_dipole>
     3.877

> <r_qp_SASA>
   508.685

> <r_qp_FOSA>
   261.057

> <r_qp_FISA>
    69.649

> <r_qp_PISA>
   177.979

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   887.055

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0169440

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8777070

> <r_qp_QPpolrz>
    28.477

> <r_qp_QPlogPC16>
     8.275

> <r_qp_QPlogPoct>
    11.509

> <r_qp_QPlogPw>
     6.178

> <r_qp_QPlogPo/w>
     2.617

> <r_qp_QPlogS>
    -2.849

> <r_qp_CIQPlogS>
    -4.244

> <r_qp_QPlogHERG>
    -4.360

> <r_qp_QPPCaco>
  2164.814

> <r_qp_QPlogBB>
    -0.280

> <r_qp_QPPMDCK>
  1139.987

> <r_qp_QPlogKp>
    -1.792

> <r_qp_IP(eV)>
     8.835

> <r_qp_EA(eV)>
     0.589

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.180

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.941

> <i_qp_#NandO>
6

> <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>
22

> <r_qp_Jm>
6.900978

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.4960    0.4420   -0.4160 C   0  0  0  0  0  0
    0.2440    0.8090   -0.9150 C   0  0  0  0  0  0
    0.1100    1.7580   -1.8940 O   0  0  0  0  0  0
    1.0260    2.0620   -2.1210 H   0  0  0  0  0  0
   -0.9100    0.2100   -0.4220 C   0  0  0  0  0  0
   -1.8820    0.4980   -0.8120 H   0  0  0  0  0  0
   -0.8080   -0.7630    0.5740 C   0  0  0  0  0  0
   -1.7060   -1.2360    0.9630 H   0  0  0  0  0  0
    0.4470   -1.1300    1.0710 C   0  0  0  0  0  0
    0.5190   -1.8900    1.8460 H   0  0  0  0  0  0
    1.6030   -0.5240    0.5730 C   0  0  0  0  0  0
    2.7980   -0.9320    1.1030 O   0  0  0  0  0  0
    3.9540   -0.3380    0.6520 C   0  0  0  0  0  0
    3.9960    0.6420   -0.3430 C   0  0  0  0  0  0
    2.7190    1.0640   -0.9270 C   0  0  0  0  0  0
    2.5970    1.8970   -1.8220 O   0  0  0  0  0  0
    5.1480   -0.7590    1.2470 C   0  0  0  0  0  0
    5.1430   -1.7500    2.1970 O   0  0  0  0  0  0
    5.0220   -1.1810    3.5020 C   0  0  0  0  0  0
    5.0070   -2.0030    4.2250 H   0  0  0  0  0  0
    4.0880   -0.6190    3.6080 H   0  0  0  0  0  0
    5.8800   -0.5410    3.7350 H   0  0  0  0  0  0
    6.3800   -0.2370    0.8460 C   0  0  0  0  0  0
    7.2760   -0.6170    1.3260 H   0  0  0  0  0  0
    6.4300    0.7490   -0.1400 C   0  0  0  0  0  0
    7.5790    1.3540   -0.5800 O   0  0  0  0  0  0
    8.7990    0.9870    0.0490 C   0  0  0  0  0  0
    9.6000    1.5820   -0.4010 H   0  0  0  0  0  0
    9.0310   -0.0690   -0.1270 H   0  0  0  0  0  0
    8.7780    1.2150    1.1200 H   0  0  0  0  0  0
    5.2300    1.1740   -0.7460 C   0  0  0  0  0  0
    5.2810    2.1790   -1.6830 O   0  0  0  0  0  0
    5.5560    1.6430   -2.9780 C   0  0  0  0  0  0
    5.4450    2.4530   -3.7050 H   0  0  0  0  0  0
    4.8500    0.8490   -3.2460 H   0  0  0  0  0  0
    6.5840    1.2700   -3.0430 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
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  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 31  2  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
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
M  END
> <s_m_entry_id>
712

> <s_m_entry_name>
CamMedNP_druglike.717

> <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>
   302.283

> <r_qp_dipole>
     5.606

> <r_qp_SASA>
   503.180

> <r_qp_FOSA>
   251.754

> <r_qp_FISA>
    68.231

> <r_qp_PISA>
   183.195

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   884.301

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0355340

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8854720

> <r_qp_QPpolrz>
    28.417

> <r_qp_QPlogPC16>
     8.318

> <r_qp_QPlogPoct>
    11.765

> <r_qp_QPlogPw>
     6.190

> <r_qp_QPlogPo/w>
     2.615

> <r_qp_QPlogS>
    -2.745

> <r_qp_CIQPlogS>
    -4.244

> <r_qp_QPlogHERG>
    -4.259

> <r_qp_QPPCaco>
  2232.861

> <r_qp_QPlogBB>
    -0.258

> <r_qp_QPPMDCK>
  1178.768

> <r_qp_QPlogKp>
    -1.748

> <r_qp_IP(eV)>
     8.924

> <r_qp_EA(eV)>
     1.088

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.188

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.852

> <i_qp_#NandO>
6

> <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>
22

> <r_qp_Jm>
9.72128

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.3910    0.4760   -0.1100 C   0  0  0  0  0  0
    0.1520    1.0090   -0.4660 C   0  0  0  0  0  0
    0.0430    2.1530   -1.2130 O   0  0  0  0  0  0
    0.9620    2.4750   -1.3860 H   0  0  0  0  0  0
   -1.0230    0.3840   -0.0590 C   0  0  0  0  0  0
   -1.9820    0.8150   -0.3390 H   0  0  0  0  0  0
   -0.9630   -0.7880    0.7080 C   0  0  0  0  0  0
   -2.2240   -1.4480    1.1840 C   0  0  0  0  0  0
   -3.0380   -1.2970    0.4670 H   0  0  0  0  0  0
   -2.5220   -1.0320    2.1510 H   0  0  0  0  0  0
   -2.0820   -2.5290    1.2910 H   0  0  0  0  0  0
    0.2900   -1.3020    1.0760 C   0  0  0  0  0  0
    0.3550   -2.1990    1.6880 H   0  0  0  0  0  0
    1.4630   -0.6690    0.6600 C   0  0  0  0  0  0
    2.6520   -1.2140    1.0520 O   0  0  0  0  0  0
    3.8470   -0.6310    0.6390 C   0  0  0  0  0  0
    3.9180    0.4620   -0.1570 C   0  0  0  0  0  0
    2.6340    1.1160   -0.5250 C   0  0  0  0  0  0
    2.5580    2.1760   -1.1440 O   0  0  0  0  0  0
    4.9880   -1.2940    1.0970 O   0  0  0  0  0  0
    5.9430   -0.5670    1.7660 C   0  0  0  0  0  0
    6.1670   -1.0080    2.7270 H   0  0  0  0  0  0
    6.5620    0.5210    1.2990 C   0  0  0  0  0  0
    6.3270    1.0840   -0.0040 C   0  0  0  0  0  0
    7.2080    1.5390   -0.4530 H   0  0  0  0  0  0
    5.1600    1.0370   -0.6700 C   0  0  0  0  0  0
    5.2210    1.6250   -2.0400 C   0  0  0  0  0  0
    4.5300    0.8300   -2.9040 O   0  0  0  0  0  0
    4.5290    1.2960   -4.2530 C   0  0  0  0  0  0
    3.9240    0.6080   -4.8500 H   0  0  0  0  0  0
    5.5470    1.3030   -4.6560 H   0  0  0  0  0  0
    4.0810    2.2930   -4.3140 H   0  0  0  0  0  0
    5.8580    2.6270   -2.3350 O   0  0  0  0  0  0
    7.2891    1.0334    1.9116 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  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 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
 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
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 34  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
 27 33  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
M  END
> <s_m_entry_id>
713

> <s_m_entry_name>
CamMedNP_druglike.718

> <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>
   300.267

> <r_qp_dipole>
     5.595

> <r_qp_SASA>
   500.876

> <r_qp_FOSA>
   252.287

> <r_qp_FISA>
    99.530

> <r_qp_PISA>
   149.059

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   876.030

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0357360

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8839910

> <r_qp_QPpolrz>
    29.044

> <r_qp_QPlogPC16>
     8.210

> <r_qp_QPlogPoct>
    12.283

> <r_qp_QPlogPw>
     6.853

> <r_qp_QPlogPo/w>
     2.183

> <r_qp_QPlogS>
    -2.896

> <r_qp_CIQPlogS>
    -3.846

> <r_qp_QPlogHERG>
    -4.120

> <r_qp_QPPCaco>
  1127.345

> <r_qp_QPlogBB>
    -0.406

> <r_qp_QPPMDCK>
   563.141

> <r_qp_QPlogKp>
    -2.637

> <r_qp_IP(eV)>
     9.154

> <r_qp_EA(eV)>
     1.103

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.194

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.352

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.536

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.880413

$$$$
JFA_UY_073
                    3D
 Structure written by MMmdl.
 28 31  0  0  1  0            999 V2000
    1.2350    0.8190    0.0560 C   0  0  0  0  0  0
   -0.0110    1.4500   -0.1640 C   0  0  0  0  0  0
   -0.0940    2.5310   -0.2290 H   0  0  0  0  0  0
   -1.1360    0.6660   -0.2950 C   0  0  0  0  0  0
   -1.0730   -0.7000   -0.2170 C   0  0  0  0  0  0
    0.1300   -1.3360    0.0010 C   0  0  0  0  0  0
    0.1840   -2.7040    0.0820 O   0  0  0  0  0  0
    1.1310   -2.9040    0.2420 H   0  0  0  0  0  0
    1.3030   -0.6020    0.1440 C   0  0  0  0  0  0
    2.4270   -1.3040    0.3600 N   0  0  0  0  0  0
    3.5220   -0.5460    0.5150 C   0  0  0  0  0  0
    3.6220    0.8350    0.4570 C   0  0  0  0  0  0
    2.4400    1.5410    0.1900 C   0  0  0  0  0  0
    2.4230    2.9190    0.1490 O   0  0  0  0  0  0
    2.9090    3.3820   -1.1120 C   0  0  0  0  0  0
    2.7450    4.4630   -1.1560 H   0  0  0  0  0  0
    2.3650    2.9230   -1.9450 H   0  0  0  0  0  0
    3.9840    3.2000   -1.2130 H   0  0  0  0  0  0
   -2.4000    1.1190   -0.5110 O   0  0  0  0  0  0
   -3.1300   -0.1240   -0.5580 C   0  0  0  0  0  0
   -3.6280   -0.2020   -1.5310 H   0  0  0  0  0  0
   -3.8930   -0.1130    0.2290 H   0  0  0  0  0  0
   -2.2920   -1.2820   -0.3730 O   0  0  0  0  0  0
    4.7340   -1.1050    0.7710 O   0  0  0  0  0  0
    5.6180   -0.0790    0.8890 C   0  0  0  0  0  0
    6.6380   -0.3670    1.1000 H   0  0  0  0  0  0
    4.9870    1.1320    0.7090 C   0  0  0  0  0  0
    5.4520    2.1060    0.7550 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 13  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 23  1  0  0  0
  6  7  1  0  0  0
  6  9  2  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  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
 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>
714

> <s_m_entry_name>
CamMedNP_druglike.719

> <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>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   259.218

> <r_qp_dipole>
     5.007

> <r_qp_SASA>
   386.933

> <r_qp_FOSA>
   150.184

> <r_qp_FISA>
    63.743

> <r_qp_PISA>
   173.006

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   685.212

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0365820

> <r_qp_ACxDN^.5/SA>
   0.0116300

> <r_qp_glob>
   0.9714340

> <r_qp_QPpolrz>
    21.636

> <r_qp_QPlogPC16>
     7.214

> <r_qp_QPlogPoct>
    11.035

> <r_qp_QPlogPw>
     7.716

> <r_qp_QPlogPo/w>
     1.551

> <r_qp_QPlogS>
    -1.629

> <r_qp_CIQPlogS>
    -3.605

> <r_qp_QPlogHERG>
    -2.819

> <r_qp_QPPCaco>
  2462.796

> <r_qp_QPlogBB>
    -0.007

> <r_qp_QPPMDCK>
  1310.503

> <r_qp_QPlogKp>
    -1.893

> <r_qp_IP(eV)>
     8.455

> <r_qp_EA(eV)>
     1.418

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.362

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.729

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.865

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
78.010848

$$$$
BNG_UY_XX58_1
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    0.2700    1.4840   -1.1060 C   0  0  0  0  0  0
    1.0940    2.1400   -1.4320 H   0  0  0  0  0  0
   -0.2900    1.3700   -2.0420 H   0  0  0  0  0  0
   -0.5320    2.3600   -0.0980 C   0  0  0  0  0  0
    0.1300    3.1260    0.7860 C   0  0  0  0  0  0
    1.2160    3.1360    0.8230 H   0  0  0  0  0  0
   -0.3920    3.7600    1.4960 H   0  0  0  0  0  0
   -2.1030    2.3720   -0.1340 C   0  0  0  0  0  0
   -2.5380    3.0460    0.6100 H   0  0  0  0  0  0
   -2.4030    2.7690   -1.1130 H   0  0  0  0  0  0
   -2.4080    0.9160    0.0110 C   0  0  3  0  0  0
   -2.2900    0.4520   -1.2910 O   0  0  0  0  0  0
   -2.9620   -0.2550   -1.3070 H   0  0  0  0  0  0
   -1.5430   -0.8090    0.9820 C   0  0  2  0  0  0
   -0.7750   -0.0190    0.9410 H   0  0  0  0  0  0
   -2.7530   -0.4080    0.2560 O   0  0  0  0  0  0
   -0.6000   -1.8140    0.3730 C   0  0  1  0  0  0
   -1.2040   -3.0350   -0.0280 O   0  0  0  0  0  0
    0.1630   -2.0550    1.1320 H   0  0  0  0  0  0
    0.0820   -1.2480   -0.9170 C   0  0  2  0  0  0
   -0.6600   -1.0410   -1.6950 H   0  0  0  0  0  0
    0.6420   -2.5820   -1.3410 C   0  0  0  0  0  0
    1.7680   -2.9590   -1.9510 C   0  0  0  0  0  0
    1.9700   -4.0080   -2.1590 H   0  0  0  0  0  0
    2.5210   -2.2560   -2.2790 H   0  0  0  0  0  0
    0.9460    0.0770   -0.7230 C   0  0  1  0  0  0
    2.0960   -0.0130   -1.6100 O   0  0  0  0  0  0
    1.2990    0.1130    0.3150 H   0  0  0  0  0  0
    3.2630    0.5300   -1.1640 C   0  0  0  0  0  0
    4.3100    0.3910   -2.2140 C   0  0  0  0  0  0
    5.5820    0.3330   -1.7780 C   0  0  0  0  0  0
    6.8160    0.1790   -2.6090 C   0  0  0  0  0  0
    6.6090   -0.0280   -3.6620 H   0  0  0  0  0  0
    7.4130   -0.6540   -2.2250 H   0  0  0  0  0  0
    7.4210    1.0880   -2.5480 H   0  0  0  0  0  0
    5.7770    0.3830   -0.7060 H   0  0  0  0  0  0
    3.8640    0.3780   -3.6440 C   0  0  0  0  0  0
    3.0700    1.1160   -3.8060 H   0  0  0  0  0  0
    3.4800   -0.6090   -3.9180 H   0  0  0  0  0  0
    4.6670    0.6360   -4.3380 H   0  0  0  0  0  0
    3.4380    1.0540   -0.0730 O   0  0  0  0  0  0
   -0.3470   -3.6150   -0.9240 C   0  0  0  0  0  0
   -0.4070   -4.7670   -1.3200 O   0  0  0  0  0  0
   -2.6260    0.9220    1.7110 C   0  0  0  0  0  0
   -3.7040    0.9710    1.9210 H   0  0  0  0  0  0
   -2.1380    1.7710    2.2030 H   0  0  0  0  0  0
   -2.0340   -0.3620    2.2610 C   0  0  0  0  0  0
   -2.0100   -0.8760    3.4880 C   0  0  0  0  0  0
   -2.4670   -0.3520    4.3210 H   0  0  0  0  0  0
   -1.5420   -1.8340    3.6890 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 26  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5  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  1  0  0  0
 11 16  1  0  0  0
 11 44  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
 14 47  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 18 42  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 26  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 41  2  0  0  0
 30 31  2  0  0  0
 30 37  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
M  END
> <s_m_entry_id>
715

> <s_m_entry_name>
CamMedNP_druglike.720

> <i_qp_#stars>
0

> <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>
0

> <r_qp_mol_MW>
   360.406

> <r_qp_dipole>
     6.990

> <r_qp_SASA>
   584.917

> <r_qp_FOSA>
   370.951

> <r_qp_FISA>
   107.662

> <r_qp_PISA>
   106.304

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1094.533

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0446360

> <r_qp_ACxDN^.5/SA>
   0.0102580

> <r_qp_glob>
   0.8781260

> <r_qp_QPpolrz>
    35.454

> <r_qp_QPlogPC16>
    10.210

> <r_qp_QPlogPoct>
    16.703

> <r_qp_QPlogPw>
     8.854

> <r_qp_QPlogPo/w>
     3.048

> <r_qp_QPlogS>
    -3.970

> <r_qp_CIQPlogS>
    -4.057

> <r_qp_QPlogHERG>
    -4.011

> <r_qp_QPPCaco>
   943.929

> <r_qp_QPlogBB>
    -0.669

> <r_qp_QPPMDCK>
   464.796

> <r_qp_QPlogKp>
    -2.649

> <r_qp_IP(eV)>
     8.632

> <r_qp_EA(eV)>
     0.857

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.238

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.396

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
5

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.086707

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.3870    0.4400   -0.1280 C   0  0  0  0  0  0
    0.1480    0.9620   -0.5050 C   0  0  0  0  0  0
    0.0410    2.1010   -1.2590 O   0  0  0  0  0  0
    0.9610    2.4330   -1.4130 H   0  0  0  0  0  0
   -1.0280    0.3300   -0.1120 C   0  0  0  0  0  0
   -1.9860    0.7510   -0.4100 H   0  0  0  0  0  0
   -0.9700   -0.8370    0.6630 C   0  0  0  0  0  0
   -2.2320   -1.5050    1.1230 C   0  0  0  0  0  0
   -3.0360   -1.3680    0.3920 H   0  0  0  0  0  0
   -2.5500   -1.0840    2.0820 H   0  0  0  0  0  0
   -2.0830   -2.5840    1.2420 H   0  0  0  0  0  0
    0.2820   -1.3380    1.0540 C   0  0  0  0  0  0
    0.3440   -2.2300    1.6740 H   0  0  0  0  0  0
    1.4550   -0.6980    0.6510 C   0  0  0  0  0  0
    2.6430   -1.2260    1.0680 O   0  0  0  0  0  0
    3.8350   -0.6460    0.6520 C   0  0  0  0  0  0
    3.9180    0.4380   -0.1540 C   0  0  0  0  0  0
    2.6310    1.0880   -0.5280 C   0  0  0  0  0  0
    2.5510    2.1530   -1.1380 O   0  0  0  0  0  0
    4.9730   -1.2720    1.1400 O   0  0  0  0  0  0
    5.7100   -0.3770    1.9780 C   0  0  0  0  0  0
    6.1660   -0.9800    2.7720 H   0  0  0  0  0  0
    5.0610    0.3550    2.4800 H   0  0  0  0  0  0
    6.8100    0.2970    1.1740 C   0  0  0  0  0  0
    7.3170    1.0340    1.8070 H   0  0  0  0  0  0
    7.5570   -0.4600    0.9040 H   0  0  0  0  0  0
    6.3840    0.9600   -0.1060 C   0  0  0  0  0  0
    7.2200    1.4270   -0.6310 H   0  0  0  0  0  0
    5.1640    0.9980   -0.6780 C   0  0  0  0  0  0
    5.1720    1.6730   -2.0150 C   0  0  0  0  0  0
    4.5300    0.8810   -2.9180 O   0  0  0  0  0  0
    4.4830    1.4240   -4.2380 C   0  0  0  0  0  0
    3.9210    0.7310   -4.8700 H   0  0  0  0  0  0
    5.4940    1.5240   -4.6460 H   0  0  0  0  0  0
    3.9670    2.3900   -4.2380 H   0  0  0  0  0  0
    5.7350    2.7330   -2.2520 O   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  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 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
 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 29  1  0  0  0
 18 19  2  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
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
M  END
> <s_m_entry_id>
716

> <s_m_entry_name>
CamMedNP_druglike.721

> <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>
   302.283

> <r_qp_dipole>
     5.655

> <r_qp_SASA>
   508.849

> <r_qp_FOSA>
   299.712

> <r_qp_FISA>
    98.008

> <r_qp_PISA>
   111.129

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   892.236

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0358360

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8808380

> <r_qp_QPpolrz>
    29.330

> <r_qp_QPlogPC16>
     8.071

> <r_qp_QPlogPoct>
    12.581

> <r_qp_QPlogPw>
     7.096

> <r_qp_QPlogPo/w>
     2.011

> <r_qp_QPlogS>
    -2.785

> <r_qp_CIQPlogS>
    -3.527

> <r_qp_QPlogHERG>
    -3.990

> <r_qp_QPPCaco>
  1165.436

> <r_qp_QPlogBB>
    -0.399

> <r_qp_QPPMDCK>
   583.736

> <r_qp_QPlogKp>
    -2.742

> <r_qp_IP(eV)>
     9.158

> <r_qp_EA(eV)>
     0.916

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.281

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.606

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.620

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.896856

$$$$
BNG_UY_XX61
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    0.4990    1.3320   -1.1080 C   0  0  0  0  0  0
    1.1860    1.9590   -1.6970 H   0  0  0  0  0  0
   -0.2630    1.0470   -1.8450 H   0  0  0  0  0  0
   -0.1180    2.2660   -0.0640 C   0  0  0  0  0  0
    0.6610    2.9060    0.8250 C   0  0  0  0  0  0
    1.7380    2.7600    0.8420 H   0  0  0  0  0  0
    0.2480    3.5970    1.5520 H   0  0  0  0  0  0
   -1.6310    2.5270   -0.1180 C   0  0  0  0  0  0
   -1.8540    2.8190   -1.1540 H   0  0  0  0  0  0
   -1.8950    3.4150    0.4720 H   0  0  0  0  0  0
   -2.5880    1.3630    0.2850 C   0  0  1  0  0  0
   -3.8140    1.4780   -0.4260 O   0  0  0  0  0  0
   -3.5790    1.3350   -1.3580 H   0  0  0  0  0  0
   -1.2540   -0.2970    1.0720 C   0  0  2  0  0  0
   -0.5200    0.4580    1.3690 H   0  0  0  0  0  0
   -1.9620    0.1340   -0.0990 O   0  0  0  0  0  0
   -0.3540   -1.4660    0.7470 C   0  0  1  0  0  0
   -1.0180   -2.7170    0.5730 O   0  0  0  0  0  0
    0.3480   -1.5900    1.5870 H   0  0  0  0  0  0
    0.3840   -1.2450   -0.5880 C   0  0  2  0  0  0
   -0.3330   -1.1800   -1.4200 H   0  0  0  0  0  0
    0.9100   -2.6490   -0.6800 C   0  0  0  0  0  0
    2.0650   -3.1680   -1.0990 C   0  0  0  0  0  0
    2.2430   -4.2400   -1.0630 H   0  0  0  0  0  0
    2.8680   -2.5600   -1.4940 H   0  0  0  0  0  0
    1.2770    0.0360   -0.6480 C   0  0  1  0  0  0
    2.3060   -0.1810   -1.6520 O   0  0  0  0  0  0
    1.7490    0.1840    0.3310 H   0  0  0  0  0  0
    3.4890    0.4690   -1.4570 C   0  0  0  0  0  0
    4.4840    0.1510   -2.5140 C   0  0  0  0  0  0
    5.8620    0.7010   -2.2890 C   0  0  0  0  0  0
    6.5520    0.4220   -3.0920 H   0  0  0  0  0  0
    6.2780    0.3200   -1.3500 H   0  0  0  0  0  0
    5.8350    1.7950   -2.2400 H   0  0  0  0  0  0
    4.1750   -0.5740   -3.5990 C   0  0  0  0  0  0
    4.9200   -0.7930   -4.3590 H   0  0  0  0  0  0
    3.1790   -0.9690   -3.7740 H   0  0  0  0  0  0
    3.7340    1.2180   -0.5210 O   0  0  0  0  0  0
   -0.1540   -3.5230   -0.1190 C   0  0  0  0  0  0
   -0.2580   -4.7300   -0.2600 O   0  0  0  0  0  0
   -2.9070    1.1960    1.7950 C   0  0  0  0  0  0
   -3.9840    1.2010    1.9950 H   0  0  0  0  0  0
   -2.4340    1.9880    2.3860 H   0  0  0  0  0  0
   -2.2850   -0.1420    2.1200 C   0  0  0  0  0  0
   -2.6510   -0.9960    3.0790 C   0  0  0  0  0  0
   -3.4610   -0.7580    3.7620 H   0  0  0  0  0  0
   -2.1610   -1.9570    3.1980 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 26  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5  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  1  0  0  0
 11 16  1  0  0  0
 11 41  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
 14 44  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 18 39  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 26  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 38  2  0  0  0
 30 31  1  0  0  0
 30 35  2  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
 39 40  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
M  END
> <s_m_entry_id>
717

> <s_m_entry_name>
CamMedNP_druglike.722

> <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>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   346.379

> <r_qp_dipole>
     5.957

> <r_qp_SASA>
   576.880

> <r_qp_FOSA>
   331.128

> <r_qp_FISA>
   129.719

> <r_qp_PISA>
   116.033

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1074.737

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0330230

> <r_qp_ACxDN^.5/SA>
   0.0112670

> <r_qp_glob>
   0.8795910

> <r_qp_QPpolrz>
    35.397

> <r_qp_QPlogPC16>
    10.259

> <r_qp_QPlogPoct>
    16.950

> <r_qp_QPlogPw>
     9.764

> <r_qp_QPlogPo/w>
     2.579

> <r_qp_QPlogS>
    -3.819

> <r_qp_CIQPlogS>
    -3.749

> <r_qp_QPlogHERG>
    -4.034

> <r_qp_QPPCaco>
   583.141

> <r_qp_QPlogBB>
    -0.795

> <r_qp_QPPMDCK>
   276.172

> <r_qp_QPlogKp>
    -3.117

> <r_qp_IP(eV)>
    10.015

> <r_qp_EA(eV)>
     0.367

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.133

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.549

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.616

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.040081

$$$$
MT_UY_018
                    3D
 Structure written by MMmdl.
 51 55  0  0  1  0            999 V2000
    1.8220    0.4420    1.1810 C   0  0  0  0  0  0
    2.8270    0.8360    1.0620 H   0  0  0  0  0  0
    0.9120    1.0580    2.0450 C   0  0  0  0  0  0
    1.2100    1.9450    2.5980 H   0  0  0  0  0  0
   -0.3860    0.5420    2.2100 C   0  0  0  0  0  0
   -1.0760    1.0370    2.8900 H   0  0  0  0  0  0
   -0.7970   -0.5960    1.5140 C   0  0  0  0  0  0
   -1.7970   -0.9940    1.6380 H   0  0  0  0  0  0
    0.1210   -1.1850    0.6690 C   0  0  0  0  0  0
   -0.0640   -2.3090   -0.1170 N   0  0  0  0  0  0
   -0.9160   -2.8480   -0.1730 H   0  0  0  0  0  0
    1.4110   -0.6890    0.4930 C   0  0  0  0  0  0
    2.1720   -1.5790   -0.4720 C   0  0  2  0  0  0
    1.0780   -2.6140   -0.8490 C   0  0  0  0  0  0
    1.1700   -3.5240   -1.6580 O   0  0  0  0  0  0
    3.4450   -2.1690    0.1830 C   0  0  2  0  0  0
    3.4230   -2.0260    1.2720 H   0  0  0  0  0  0
    4.5050   -1.3020   -0.3660 N   0  0  0  0  0  0
    4.1660   -1.0870   -1.7690 C   0  0  0  0  0  0
    4.3730   -1.9660   -2.3900 H   0  0  0  0  0  0
    4.7010   -0.2310   -2.1940 H   0  0  0  0  0  0
    2.6650   -0.8240   -1.7180 C   0  0  0  0  0  0
    2.1880   -1.1640   -2.6440 H   0  0  0  0  0  0
    2.4840    0.2550   -1.6380 H   0  0  0  0  0  0
    3.6900   -3.6690   -0.0740 C   0  0  0  0  0  0
    3.5950   -3.9110   -1.1400 H   0  0  0  0  0  0
    2.9170   -4.2380    0.4540 H   0  0  0  0  0  0
    5.0910   -4.0730    0.4090 C   0  0  2  0  0  0
    5.1790   -3.8170    1.4750 H   0  0  0  0  0  0
    6.1070   -3.2390   -0.4050 C   0  0  1  0  0  0
    5.9330   -3.4260   -1.4760 H   0  0  0  0  0  0
    5.8750   -1.7500   -0.1250 C   0  0  0  0  0  0
    6.5600   -1.1300   -0.7150 H   0  0  0  0  0  0
    6.1190   -1.5410    0.9250 H   0  0  0  0  0  0
    5.4210   -5.5370    0.2840 C   0  0  0  0  0  0
    6.6250   -5.9400   -0.1450 C   0  0  0  0  0  0
    6.9220   -6.9740   -0.2740 H   0  0  0  0  0  0
    7.6740   -5.1200   -0.4730 O   0  0  0  0  0  0
    7.5260   -3.7390   -0.0830 C   0  0  1  0  0  0
    8.6190   -2.9680   -0.8170 C   0  0  0  0  0  0
    8.6820   -1.9290   -0.4800 H   0  0  0  0  0  0
    8.4470   -2.9800   -1.8990 H   0  0  0  0  0  0
    9.5950   -3.4370   -0.6490 H   0  0  0  0  0  0
    7.7210   -3.6720    0.9950 H   0  0  0  0  0  0
    4.4310   -6.5420    0.7280 C   0  0  0  0  0  0
    3.6010   -6.3220    1.5990 O   0  0  0  0  0  0
    4.5600   -7.7020    0.0280 O   0  0  0  0  0  0
    3.6120   -8.7100    0.3830 C   0  0  0  0  0  0
    3.8040   -9.5900   -0.2380 H   0  0  0  0  0  0
    2.5920   -8.3630    0.1880 H   0  0  0  0  0  0
    3.7310   -8.9950    1.4330 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  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 12  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 25  1  0  0  0
 18 19  1  0  0  0
 18 32  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 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 35  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 39  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  2  0  0  0
 35 45  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 45 46  2  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
M  END
> <s_m_entry_id>
718

> <s_m_entry_name>
CamMedNP_druglike.723

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   368.432

> <r_qp_dipole>
     2.474

> <r_qp_SASA>
   615.338

> <r_qp_FOSA>
   318.736

> <r_qp_FISA>
   100.632

> <r_qp_PISA>
   195.970

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.093

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     8.200

> <r_qp_dip^2/V>
   0.0054480

> <r_qp_ACxDN^.5/SA>
   0.0133260

> <r_qp_glob>
   0.8491710

> <r_qp_QPpolrz>
    40.022

> <r_qp_QPlogPC16>
    10.984

> <r_qp_QPlogPoct>
    19.108

> <r_qp_QPlogPw>
    12.538

> <r_qp_QPlogPo/w>
     1.926

> <r_qp_QPlogS>
    -3.132

> <r_qp_CIQPlogS>
    -3.061

> <r_qp_QPlogHERG>
    -5.633

> <r_qp_QPPCaco>
   274.478

> <r_qp_QPlogBB>
    -0.029

> <r_qp_QPPMDCK>
   135.308

> <r_qp_QPlogKp>
    -4.650

> <r_qp_IP(eV)>
     8.742

> <r_qp_EA(eV)>
     0.009

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.036

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.867

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.721

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.006074

$$$$
JFA_UY_034
                    3D
 Structure written by MMmdl.
 62 69  0  0  1  0            999 V2000
    1.1490    0.4150   -0.3820 C   0  0  2  0  0  0
    0.7660    0.0390    1.0740 C   0  0  0  0  0  0
   -0.3010   -0.1660    1.2080 H   0  0  0  0  0  0
    0.9980    0.8650    1.7580 H   0  0  0  0  0  0
    1.2830   -0.8450    1.4420 H   0  0  0  0  0  0
   -0.0470    1.2870   -0.8290 C   0  0  0  0  0  0
   -0.0720    2.5100   -0.8430 O   0  0  0  0  0  0
   -1.3150    0.5710   -1.1390 C   0  0  0  0  0  0
   -2.2260    1.1560   -1.1050 H   0  0  0  0  0  0
   -1.3110   -0.7460   -1.3730 C   0  0  0  0  0  0
   -2.2680   -1.2430   -1.5280 H   0  0  0  0  0  0
   -0.0640   -1.5800   -1.5360 C   0  0  2  0  0  0
   -0.1640   -2.2550   -2.9240 C   0  0  0  0  0  0
   -0.2110   -1.5080   -3.7260 H   0  0  0  0  0  0
   -1.0670   -2.8740   -2.9970 H   0  0  0  0  0  0
    0.6860   -2.9110   -3.1360 H   0  0  0  0  0  0
    0.1730   -2.6580   -0.4580 C   0  0  0  0  0  0
   -0.3920   -2.4760    0.4620 H   0  0  0  0  0  0
   -0.0760   -3.6670   -0.8030 H   0  0  0  0  0  0
    1.2160   -0.7350   -1.4310 C   0  0  2  0  0  0
    1.4590   -0.2910   -2.4070 H   0  0  0  0  0  0
    2.2450   -1.7850   -1.0780 C   0  0  2  0  0  0
    2.4360   -2.4330   -1.9430 H   0  0  0  0  0  0
    1.5850   -2.6370   -0.1180 O   0  0  0  0  0  0
    3.6230   -1.3110   -0.5920 C   0  0  2  0  0  0
    4.2730   -1.3790   -1.4710 H   0  0  0  0  0  0
    4.1390   -2.3100    0.3020 O   0  0  0  0  0  0
    3.3500   -2.7950    0.6280 H   0  0  0  0  0  0
    3.7740    0.1440   -0.0090 C   0  0  2  0  0  0
    3.9150    0.0860    1.5440 C   0  0  0  0  0  0
    4.8550   -0.3890    1.8510 H   0  0  0  0  0  0
    3.1300   -0.4910    2.0300 H   0  0  0  0  0  0
    3.9020    1.0880    1.9870 H   0  0  0  0  0  0
    2.5550    1.0560   -0.4020 C   0  0  2  0  0  0
    2.6160    2.3700    0.1780 O   0  0  0  0  0  0
    5.0790    0.7510   -0.6000 C   0  0  2  0  0  0
    5.9650    1.2980    0.4150 O   0  0  0  0  0  0
    5.0670    1.5530   -1.9050 C   0  0  1  0  0  0
    4.5760    0.7110   -3.1020 C   0  0  0  0  0  0
    4.5580    1.3010   -4.0240 H   0  0  0  0  0  0
    3.5600    0.3390   -2.9600 H   0  0  0  0  0  0
    5.2130   -0.1630   -3.2720 H   0  0  0  0  0  0
    4.1620    2.7670   -1.6900 C   0  0  0  0  0  0
    4.0730    3.3460   -2.6170 H   0  0  0  0  0  0
    4.5880    3.4460   -0.9400 H   0  0  0  0  0  0
    2.8010    2.3310   -1.2400 C   0  0  1  0  0  0
    2.0230    2.7380   -1.8680 H   0  0  0  0  0  0
    6.5870    1.9430   -2.0850 C   0  0  2  0  0  0
    6.8060    2.7850   -1.4080 H   0  0  0  0  0  0
    7.0080    2.3840   -3.4520 C   0  0  0  0  0  0
    7.3490    0.7120   -1.5160 C   0  0  0  0  0  0
    8.3460    0.9910   -1.1610 H   0  0  0  0  0  0
    7.4570   -0.0900   -2.2540 H   0  0  0  0  0  0
    6.4720    0.2390   -0.3930 C   0  0  2  0  0  0
    6.6760   -0.7290    0.0320 H   0  0  0  0  0  0
    7.5760    1.6420   -4.4700 C   0  0  0  0  0  0
    7.8580    0.6030   -4.5720 H   0  0  0  0  0  0
    7.8120    2.4100   -5.5640 O   0  0  0  0  0  0
    7.4020    3.6650   -5.2570 C   0  0  0  0  0  0
    7.5290    4.4030   -6.0370 H   0  0  0  0  0  0
    6.9040    3.7060   -3.9770 C   0  0  0  0  0  0
    6.5110    4.5810   -3.4780 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  6  7  2  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 17  1  0  0  0
 12 20  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  1  0  0  0
 17 24  1  0  0  0
 20 21  1  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 27  1  0  0  0
 25 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 36  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 46  1  0  0  0
 35 46  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 54  1  0  0  0
 37 54  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 50 56  2  0  0  0
 50 61  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 54 55  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
 59 61  2  0  0  0
 61 62  1  0  0  0
M  END
> <s_m_entry_id>
719

> <s_m_entry_name>
CamMedNP_druglike.724

> <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>
0

> <r_qp_mol_MW>
   438.519

> <r_qp_dipole>
     8.677

> <r_qp_SASA>
   550.932

> <r_qp_FOSA>
   310.122

> <r_qp_FISA>
    64.849

> <r_qp_PISA>
   175.961

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1163.809

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     9.900

> <r_qp_dip^2/V>
   0.0646870

> <r_qp_ACxDN^.5/SA>
   0.0179690

> <r_qp_glob>
   0.9712280

> <r_qp_QPpolrz>
    41.460

> <r_qp_QPlogPC16>
    11.405

> <r_qp_QPlogPoct>
    21.539

> <r_qp_QPlogPw>
    13.678

> <r_qp_QPlogPo/w>
     2.321

> <r_qp_QPlogS>
    -2.706

> <r_qp_CIQPlogS>
    -4.369

> <r_qp_QPlogHERG>
    -2.837

> <r_qp_QPPCaco>
  2404.031

> <r_qp_QPlogBB>
     0.045

> <r_qp_QPPMDCK>
  1276.736

> <r_qp_QPlogKp>
    -1.999

> <r_qp_IP(eV)>
     9.351

> <r_qp_EA(eV)>
     0.417

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.099

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.656

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
6

> <i_qp_#in56>
20

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
8.662368

$$$$
BNG_UY_037_1
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    1.4180    0.8990   -0.1540 C   0  0  0  0  0  0
    0.0050    1.3560   -0.0720 C   0  0  0  0  0  0
   -0.3560    2.5150    0.0870 O   0  0  0  0  0  0
   -0.9480    0.2160   -0.2920 C   0  0  0  0  0  0
   -1.4040    0.3210   -1.2810 H   0  0  0  0  0  0
   -1.7180    0.2010    0.4840 H   0  0  0  0  0  0
   -0.0300   -1.0090   -0.1910 C   0  0  1  0  0  0
   -0.6460   -2.1880   -0.9420 C   0  0  0  0  0  0
   -1.6330   -2.4260   -0.5290 H   0  0  0  0  0  0
   -0.0340   -3.0890   -0.8560 H   0  0  0  0  0  0
   -0.7790   -1.9710   -2.0060 H   0  0  0  0  0  0
    0.0660   -1.2820    0.8700 H   0  0  0  0  0  0
    1.3400   -0.5160   -0.7170 C   0  0  1  0  0  0
    1.2870   -0.4300   -2.1420 O   0  0  0  0  0  0
    1.9700    0.2060   -2.4360 H   0  0  0  0  0  0
    2.5270   -1.3730   -0.2360 C   0  0  2  0  0  0
    2.6850   -1.1580    0.8330 H   0  0  0  0  0  0
    3.7900   -1.1640   -1.0540 C   0  0  2  0  0  0
    3.6050   -1.4650   -2.0980 H   0  0  0  0  0  0
    4.5730   -2.2970   -0.4760 C   0  0  0  0  0  0
    5.8690   -2.4240   -0.1940 C   0  0  0  0  0  0
    6.2590   -3.3410    0.2420 H   0  0  0  0  0  0
    6.5840   -1.6330   -0.3940 H   0  0  0  0  0  0
    4.3230    0.2710   -1.0660 C   0  0  1  0  0  0
    3.7810    0.8910   -2.2660 O   0  0  0  0  0  0
    5.4150    0.2400   -1.1620 H   0  0  0  0  0  0
    3.9440    1.1370    0.1510 C   0  0  0  0  0  0
    4.5510    2.0500    0.0740 H   0  0  0  0  0  0
    4.2620    0.6460    1.0790 H   0  0  0  0  0  0
    2.4880    1.5880    0.2930 C   0  0  0  0  0  0
    2.3740    2.9160    1.0090 C   0  0  0  0  0  0
    1.4290    3.0390    1.5420 H   0  0  0  0  0  0
    2.5020    3.7400    0.3010 H   0  0  0  0  0  0
    3.1520    3.0010    1.7770 H   0  0  0  0  0  0
    4.4910    1.9190   -2.8050 C   0  0  0  0  0  0
    3.7540    2.4860   -3.9520 C   0  0  0  0  0  0
    3.5850    3.9750   -3.9050 C   0  0  0  0  0  0
    2.9880    4.3480   -4.7440 H   0  0  0  0  0  0
    4.5580    4.4750   -3.9420 H   0  0  0  0  0  0
    3.0760    4.2720   -2.9810 H   0  0  0  0  0  0
    3.2830    1.7310   -4.9580 C   0  0  0  0  0  0
    2.7320    2.2270   -5.7570 H   0  0  0  0  0  0
    3.4520    0.2580   -5.1660 C   0  0  0  0  0  0
    2.5010   -0.2560   -4.9990 H   0  0  0  0  0  0
    4.2120   -0.1850   -4.5190 H   0  0  0  0  0  0
    3.7630    0.0710   -6.2000 H   0  0  0  0  0  0
    5.5350    2.3820   -2.3720 O   0  0  0  0  0  0
    3.5850   -3.3670   -0.2030 C   0  0  0  0  0  0
    2.3420   -2.7940   -0.2880 O   0  0  0  0  0  0
    3.8210   -4.5410    0.0240 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 30  2  0  0  0
  2  3  2  0  0  0
  2  4  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 12  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 49  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 24  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 25 35  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
 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 47  2  0  0  0
 36 37  1  0  0  0
 36 41  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
M  END
> <s_m_entry_id>
720

> <s_m_entry_name>
CamMedNP_druglike.725

> <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>
-1

> <r_qp_mol_MW>
   360.406

> <r_qp_dipole>
     3.356

> <r_qp_SASA>
   591.462

> <r_qp_FOSA>
   414.579

> <r_qp_FISA>
   133.544

> <r_qp_PISA>
    43.339

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1112.861

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.750

> <r_qp_dip^2/V>
   0.0101230

> <r_qp_ACxDN^.5/SA>
   0.0131030

> <r_qp_glob>
   0.8780760

> <r_qp_QPpolrz>
    36.228

> <r_qp_QPlogPC16>
    10.114

> <r_qp_QPlogPoct>
    17.513

> <r_qp_QPlogPw>
    10.562

> <r_qp_QPlogPo/w>
     2.189

> <r_qp_QPlogS>
    -3.624

> <r_qp_CIQPlogS>
    -3.600

> <r_qp_QPlogHERG>
    -3.712

> <r_qp_QPPCaco>
   536.412

> <r_qp_QPlogBB>
    -0.832

> <r_qp_QPPMDCK>
   252.331

> <r_qp_QPlogKp>
    -3.444

> <r_qp_IP(eV)>
    10.375

> <r_qp_EA(eV)>
     0.440

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.011

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.615

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   106.875

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.030781

$$$$
PTA_UDS_289_1
                    3D
 Structure written by MMmdl.
 50 54  0  0  1  0            999 V2000
    0.0540    0.2280    0.1750 C   0  0  2  0  0  0
    0.5100    1.4250    0.8510 O   0  0  0  0  0  0
    1.3460    1.2860    1.3230 H   0  0  0  0  0  0
   -1.4780    0.4680    0.0960 C   0  0  0  0  0  0
   -1.7130    1.3160   -0.5590 H   0  0  0  0  0  0
   -1.8200    0.8160    1.0820 H   0  0  0  0  0  0
   -2.3650   -0.7070   -0.2950 C   0  0  0  0  0  0
   -2.5490   -0.7080   -1.3740 H   0  0  0  0  0  0
   -3.3520   -0.5580    0.1600 H   0  0  0  0  0  0
   -1.8460   -2.0370    0.1180 C   0  0  2  0  0  0
   -2.6320   -2.7670    0.2630 H   0  0  0  0  0  0
   -0.4760   -2.2570    0.7310 C   0  0  2  0  0  0
   -0.7160   -2.4500   -0.6600 O   0  0  0  0  0  0
   -0.2350   -3.5670    1.4340 C   0  0  0  0  0  0
    0.7460   -3.9770    1.1770 H   0  0  0  0  0  0
   -0.9760   -4.3190    1.1390 H   0  0  0  0  0  0
   -0.3040   -3.4660    2.5200 H   0  0  0  0  0  0
    0.3700   -1.0280    1.0930 C   0  0  2  0  0  0
    0.0520   -0.6850    2.5850 C   0  0  0  0  0  0
    0.6260    0.1730    2.9510 H   0  0  0  0  0  0
    0.3080   -1.5110    3.2580 H   0  0  0  0  0  0
   -1.0120   -0.4780    2.7350 H   0  0  0  0  0  0
    1.8720   -1.3570    1.0670 C   0  0  0  0  0  0
    2.3740   -2.1770    1.8400 O   0  0  0  0  0  0
    2.7690   -0.5890    0.1300 C   0  0  0  0  0  0
    3.7320   -1.1100    0.0740 H   0  0  0  0  0  0
    2.9770    0.3920    0.5670 H   0  0  0  0  0  0
    2.1680   -0.4580   -1.2590 C   0  0  1  0  0  0
    2.1880   -1.8060   -1.9850 C   0  0  0  0  0  0
    1.8940   -1.7000   -3.0330 H   0  0  0  0  0  0
    1.5360   -2.5460   -1.5200 H   0  0  0  0  0  0
    2.8700    0.1720   -1.8210 H   0  0  0  0  0  0
    0.7690    0.2290   -1.2270 C   0  0  2  0  0  0
    0.8440    1.6220   -2.0170 C   0  0  2  0  0  0
    0.6200    3.0090   -1.4130 C   0  0  0  0  0  0
    1.3980    3.2110   -0.6680 H   0  0  0  0  0  0
   -0.3460    3.0710   -0.9000 H   0  0  0  0  0  0
    0.6750    4.0830   -2.4500 C   0  0  0  0  0  0
   -0.2820    1.2150   -2.8420 O   0  0  0  0  0  0
    1.7380    1.6840   -2.6590 H   0  0  0  0  0  0
    3.2020   -2.2240   -1.9860 H   0  0  0  0  0  0
   -0.1570   -0.0940   -2.4980 C   0  0  0  0  0  0
   -0.6560   -1.0330   -3.0700 O   0  0  0  0  0  0
    1.7680    4.9460   -2.7450 C   0  0  0  0  0  0
    2.7390    4.9650   -2.2700 H   0  0  0  0  0  0
    1.3520    5.7680   -3.7660 C   0  0  0  0  0  0
    1.8180    6.5700   -4.3200 H   0  0  0  0  0  0
    0.0770    5.4720   -4.1220 O   0  0  0  0  0  0
   -0.3280    4.4540   -3.3220 C   0  0  0  0  0  0
   -1.3360    4.1010   -3.4900 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  1  0  0  0
  1 18  1  0  0  0
  1 33  1  0  0  0
  2  3  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 13  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 17  1  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
 23 24  2  0  0  0
 23 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 32  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 41  1  0  0  0
 33 34  1  0  0  0
 33 42  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 40  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 44  1  0  0  0
 38 49  2  0  0  0
 39 42  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
721

> <s_m_entry_name>
CamMedNP_druglike.727

> <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>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   360.406

> <r_qp_dipole>
     5.324

> <r_qp_SASA>
   525.407

> <r_qp_FOSA>
   310.948

> <r_qp_FISA>
    68.504

> <r_qp_PISA>
   145.954

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1014.226

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.250

> <r_qp_dip^2/V>
   0.0279490

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9291640

> <r_qp_QPpolrz>
    33.903

> <r_qp_QPlogPC16>
     9.499

> <r_qp_QPlogPoct>
    15.751

> <r_qp_QPlogPw>
     9.907

> <r_qp_QPlogPo/w>
     1.591

> <r_qp_QPlogS>
    -1.366

> <r_qp_CIQPlogS>
    -2.971

> <r_qp_QPlogHERG>
    -3.374

> <r_qp_QPPCaco>
  2219.598

> <r_qp_QPlogBB>
    -0.146

> <r_qp_QPPMDCK>
  1171.201

> <r_qp_QPlogKp>
    -1.980

> <r_qp_IP(eV)>
     9.336

> <r_qp_EA(eV)>
    -0.249

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.772

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.153

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.857

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
7

> <i_qp_#in56>
12

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
162.697644

$$$$
UB_AYI_009
                    3D
 Structure written by MMmdl.
 50 55  0  0  1  0            999 V2000
    0.6940    0.1520   -0.0670 C   0  0  0  0  0  0
   -0.6020    0.6090    0.1540 C   0  0  0  0  0  0
   -0.7850    1.5790    0.6090 H   0  0  0  0  0  0
   -1.6780   -0.1960   -0.2290 C   0  0  0  0  0  0
   -2.6950    0.1520   -0.0670 H   0  0  0  0  0  0
   -1.4570   -1.4470   -0.8200 C   0  0  0  0  0  0
   -2.3040   -2.0620   -1.1150 H   0  0  0  0  0  0
    0.0030   -2.8730   -1.5080 H   0  0  0  0  0  0
   -0.1580   -1.9070   -1.0410 C   0  0  0  0  0  0
    0.8980   -1.0980   -0.6570 C   0  0  0  0  0  0
    2.2610   -1.3250   -0.8250 N   0  0  0  0  0  0
    3.0280   -0.1880   -0.2810 C   0  0  2  0  0  0
    3.6220   -0.6270    0.5300 H   0  0  0  0  0  0
    2.0130    0.8380    0.2980 C   0  0  1  0  0  0
    3.2790    1.7190    2.4320 C   0  0  0  0  0  0
    4.5140    1.0300    2.0820 N   0  0  0  0  0  0
    5.0340    0.2250    3.1840 C   0  0  0  0  0  0
    5.8770   -0.3900    2.8490 H   0  0  0  0  0  0
    4.2700   -0.4680    3.5530 H   0  0  0  0  0  0
    5.3700    0.8480    4.0210 H   0  0  0  0  0  0
    5.5420    1.8690    1.4680 C   0  0  0  0  0  0
    5.3220    2.9400    1.5320 H   0  0  0  0  0  0
    6.4990    1.7650    1.9990 H   0  0  0  0  0  0
    3.1610    1.7960    3.5210 H   0  0  0  0  0  0
    3.2570    2.7560    2.0810 H   0  0  0  0  0  0
    2.0070   -0.0280    2.3080 H   0  0  0  0  0  0
    1.1770    1.5070    2.2000 H   0  0  0  0  0  0
    2.8840   -2.4060   -1.4170 C   0  0  0  0  0  0
    2.3680   -3.4650   -1.7440 O   0  0  0  0  0  0
    4.3200   -2.1660   -1.7120 C   0  0  0  0  0  0
    4.9080   -3.0420   -1.9580 H   0  0  0  0  0  0
    6.2010   -0.8540   -2.0480 O   0  0  0  0  0  0
    4.6080    1.6390   -1.0000 C   0  0  1  0  0  0
    5.1040    2.0510   -1.8920 H   0  0  0  0  0  0
    7.6430    0.6130    0.3030 H   0  0  0  0  0  0
    6.9880    0.3060   -1.7910 C   0  0  0  0  0  0
    8.0340    0.0120   -1.9300 H   0  0  0  0  0  0
    6.8310    0.8190   -0.3890 C   0  0  0  0  0  0
    6.7990    1.0660   -2.5570 H   0  0  0  0  0  0
    5.7150    1.4530    0.0260 C   0  0  0  0  0  0
    4.8500   -0.9290   -1.7490 C   0  0  0  0  0  0
    3.9720    0.2950   -1.4100 C   0  0  1  0  0  0
    3.2030    0.6020   -2.5950 O   0  0  0  0  0  0
    2.6110   -0.1510   -2.7740 H   0  0  0  0  0  0
    3.5390    2.7160   -0.7370 C   0  0  0  0  0  0
    3.8750    3.4690   -0.0190 H   0  0  0  0  0  0
    2.1620    2.2220   -0.3280 C   0  0  0  0  0  0
    2.0690    0.9690    1.8500 C   0  0  0  0  0  0
    3.3740    3.2580   -1.6800 H   0  0  0  0  0  0
    1.2080    3.0030   -0.4020 O   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  9  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 42  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 25  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 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
 21 23  1  0  0  0
 21 40  1  0  0  0
 26 48  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 41  2  0  0  0
 32 36  1  0  0  0
 32 41  1  0  0  0
 33 34  1  0  0  0
 33 40  1  0  0  0
 33 42  1  0  0  0
 33 45  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 38 40  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 49  1  0  0  0
 47 50  2  0  0  0
M  END
> <s_m_entry_id>
722

> <s_m_entry_name>
CamMedNP_druglike.728

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   378.427

> <r_qp_dipole>
     7.280

> <r_qp_SASA>
   520.152

> <r_qp_FOSA>
   235.421

> <r_qp_FISA>
   100.824

> <r_qp_PISA>
   183.907

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1025.135

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     8.500

> <r_qp_dip^2/V>
   0.0517010

> <r_qp_ACxDN^.5/SA>
   0.0163410

> <r_qp_glob>
   0.9452690

> <r_qp_QPpolrz>
    35.986

> <r_qp_QPlogPC16>
    10.411

> <r_qp_QPlogPoct>
    18.733

> <r_qp_QPlogPw>
    12.524

> <r_qp_QPlogPo/w>
     1.259

> <r_qp_QPlogS>
    -1.473

> <r_qp_CIQPlogS>
    -2.840

> <r_qp_QPlogHERG>
    -4.021

> <r_qp_QPPCaco>
   273.332

> <r_qp_QPlogBB>
     0.149

> <r_qp_QPPMDCK>
   134.697

> <r_qp_QPlogKp>
    -4.696

> <r_qp_IP(eV)>
     8.661

> <r_qp_EA(eV)>
     0.286

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.198

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.930

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.210

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.256155

$$$$
ZTF_UY_131_1
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    0.6640    0.9790   -0.5810 C   0  0  2  0  0  0
    1.7930    1.8540   -0.3770 O   0  0  0  0  0  0
    0.6510    0.6370   -1.6240 H   0  0  0  0  0  0
   -0.6430    1.7230   -0.2410 C   0  0  0  0  0  0
   -1.7480    0.7710    0.0270 C   0  0  0  0  0  0
   -1.5990   -0.5530    0.2320 C   0  0  0  0  0  0
   -0.9020    2.3890   -1.0720 H   0  0  0  0  0  0
   -0.4920    2.3680    0.6340 H   0  0  0  0  0  0
   -0.1540   -2.1340   -1.0140 C   0  0  0  0  0  0
   -0.2440   -1.5280   -1.9220 H   0  0  0  0  0  0
   -0.9270   -2.9110   -1.0640 H   0  0  0  0  0  0
    0.8180   -2.6390   -1.0480 H   0  0  0  0  0  0
   -0.2920   -1.2840    0.2610 C   0  0  0  0  0  0
   -0.1830   -2.2030    1.4910 C   0  0  0  0  0  0
   -0.9060   -3.0260    1.4530 H   0  0  0  0  0  0
   -0.3590   -1.6500    2.4210 H   0  0  0  0  0  0
    0.8140   -2.6530    1.5560 H   0  0  0  0  0  0
    0.8670   -0.2440    0.3350 C   0  0  0  0  0  0
    1.8270   -0.7220    0.0970 H   0  0  0  0  0  0
    0.9820    0.1180    1.3670 H   0  0  0  0  0  0
   -3.1580    1.1090    0.0710 C   0  0  0  0  0  0
   -3.8890   -0.0300    0.2960 C   0  0  0  0  0  0
   -2.9600   -1.1260    0.4010 C   0  0  0  0  0  0
   -3.2470   -2.2970    0.5840 O   0  0  0  0  0  0
   -3.6680    2.3320   -0.0840 N   0  0  0  0  0  0
   -5.0080    2.3790   -0.0040 C   0  0  0  0  0  0
   -5.6100    3.5990   -0.1530 N   0  0  0  0  0  0
   -6.6130    3.6450   -0.0940 H   0  0  0  0  0  0
   -5.0280    4.4030   -0.3160 H   0  0  0  0  0  0
   -5.8120    1.3100    0.2150 N   0  0  0  0  0  0
   -5.2400    0.0890    0.3650 C   0  0  0  0  0  0
   -6.1380   -1.0810    0.6020 C   0  0  0  0  0  0
   -7.1860   -0.7680    0.6260 H   0  0  0  0  0  0
   -5.9050   -1.5530    1.5620 H   0  0  0  0  0  0
   -6.0240   -1.8180   -0.2000 H   0  0  0  0  0  0
    2.0490    2.7490   -1.3700 C   0  0  0  0  0  0
    3.2470    3.5750   -1.0150 C   0  0  0  0  0  0
    3.4540    4.2800   -1.8240 H   0  0  0  0  0  0
    4.1180    2.9280   -0.8870 H   0  0  0  0  0  0
    3.0490    4.1400   -0.1010 H   0  0  0  0  0  0
    1.4030    2.8770   -2.4000 O   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 18  1  0  0  0
  2 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 13  1  0  0  0
  6 23  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
  9 13  1  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
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 31  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 41  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
M  END
> <s_m_entry_id>
723

> <s_m_entry_name>
CamMedNP_druglike.729

> <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>
-2

> <r_qp_mol_MW>
   301.344

> <r_qp_dipole>
     4.027

> <r_qp_SASA>
   557.125

> <r_qp_FOSA>
   362.616

> <r_qp_FISA>
   164.455

> <r_qp_PISA>
    30.054

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   971.536

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0166890

> <r_qp_ACxDN^.5/SA>
   0.0165000

> <r_qp_glob>
   0.8515010

> <r_qp_QPpolrz>
    31.730

> <r_qp_QPlogPC16>
     9.060

> <r_qp_QPlogPoct>
    16.871

> <r_qp_QPlogPw>
    11.273

> <r_qp_QPlogPo/w>
     1.497

> <r_qp_QPlogS>
    -3.892

> <r_qp_CIQPlogS>
    -3.314

> <r_qp_QPlogHERG>
    -4.078

> <r_qp_QPPCaco>
   273.131

> <r_qp_QPlogBB>
    -1.069

> <r_qp_QPPMDCK>
   121.656

> <r_qp_QPlogKp>
    -4.253

> <r_qp_IP(eV)>
     9.066

> <r_qp_EA(eV)>
     1.294

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.039

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.317

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   111.561

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
13

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.002161

$$$$
JW_UY_005
                    3D
 Structure written by MMmdl.
 54 58  0  0  1  0            999 V2000
    1.6900    0.6030    0.5840 C   0  0  0  0  0  0
    0.5250    1.3920    0.5630 C   0  0  0  0  0  0
    0.5680    2.8380    1.0210 C   0  0  0  0  0  0
    1.0810    3.7610   -0.0530 C   0  0  0  0  0  0
    2.1400    3.6270   -0.2740 H   0  0  0  0  0  0
    0.4110    4.7130   -0.7300 C   0  0  0  0  0  0
    1.1140    5.5480   -1.7690 C   0  0  0  0  0  0
    1.0650    6.6080   -1.5000 H   0  0  0  0  0  0
    0.6410    5.4140   -2.7470 H   0  0  0  0  0  0
    2.1720    5.2820   -1.8730 H   0  0  0  0  0  0
   -1.0440    5.0440   -0.5560 C   0  0  0  0  0  0
   -1.5520    4.4230    0.1830 H   0  0  0  0  0  0
   -1.5730    4.9170   -1.5070 H   0  0  0  0  0  0
   -1.1560    6.0860   -0.2380 H   0  0  0  0  0  0
    1.2280    2.9230    1.8940 H   0  0  0  0  0  0
   -0.4080    3.1450    1.4060 H   0  0  0  0  0  0
   -0.6700    0.8250    0.0700 C   0  0  0  0  0  0
   -0.7040   -0.5090   -0.3550 C   0  0  0  0  0  0
    0.4580   -1.2840   -0.3000 C   0  0  0  0  0  0
    0.4390   -2.3250   -0.6160 H   0  0  0  0  0  0
    1.6480   -0.7220    0.1640 C   0  0  0  0  0  0
   -1.7740    1.6340    0.0440 O   0  0  0  0  0  0
   -3.0220    1.1340   -0.4750 C   0  0  0  0  0  0
   -3.3760    2.0130   -1.6810 C   0  0  0  0  0  0
   -2.6090    1.9350   -2.4610 H   0  0  0  0  0  0
   -3.4170    3.0710   -1.3950 H   0  0  0  0  0  0
   -4.3420    1.7400   -2.1190 H   0  0  0  0  0  0
   -4.0590    1.3400    0.6350 C   0  0  0  0  0  0
   -4.0820    2.3870    0.9580 H   0  0  0  0  0  0
   -3.8010    0.7500    1.5240 H   0  0  0  0  0  0
   -5.0670    1.0560    0.3150 H   0  0  0  0  0  0
   -3.0250   -0.3150   -0.8980 C   0  0  0  0  0  0
   -3.9600   -0.7330   -1.2640 H   0  0  0  0  0  0
   -1.9420   -1.0920   -0.8440 C   0  0  0  0  0  0
   -1.9700   -2.1310   -1.1540 H   0  0  0  0  0  0
    2.8610   -1.5400    0.2480 C   0  0  0  0  0  0
    2.7810   -2.7630    0.1660 O   0  0  0  0  0  0
    4.1700   -0.8280    0.3940 C   0  0  1  0  0  0
    4.8120   -1.0840   -0.4580 H   0  0  0  0  0  0
    4.0410    0.6970    0.4970 C   0  0  1  0  0  0
    4.1230    1.1620   -0.4940 H   0  0  0  0  0  0
    2.8270    1.1580    1.1000 O   0  0  0  0  0  0
    5.1600    1.1780    1.2950 O   0  0  0  0  0  0
    5.4860    0.1020    2.0820 C   0  0  0  0  0  0
    4.9220   -1.0910    1.6500 C   0  0  0  0  0  0
    6.3100    0.1670    3.1860 C   0  0  0  0  0  0
    6.7450    1.1050    3.5090 H   0  0  0  0  0  0
    6.5560   -1.0190    3.8720 C   0  0  0  0  0  0
    7.3660   -0.9570    4.9700 O   0  0  0  0  0  0
    7.4520   -1.8480    5.3470 H   0  0  0  0  0  0
    6.0000   -2.2360    3.4510 C   0  0  0  0  0  0
    6.2050   -3.1600    3.9860 H   0  0  0  0  0  0
    5.1780   -2.2760    2.3200 C   0  0  0  0  0  0
    4.7600   -3.2180    1.9750 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 32  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 43 44  1  0  0  0
 44 45  2  0  0  0
 44 46  1  0  0  0
 45 53  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
724

> <s_m_entry_name>
CamMedNP_druglike.731

> <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>
   404.462

> <r_qp_dipole>
     3.325

> <r_qp_SASA>
   656.197

> <r_qp_FOSA>
   330.492

> <r_qp_FISA>
    90.285

> <r_qp_PISA>
   235.420

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1227.609

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0090080

> <r_qp_ACxDN^.5/SA>
   0.0076200

> <r_qp_glob>
   0.8449630

> <r_qp_QPpolrz>
    43.297

> <r_qp_QPlogPC16>
    12.143

> <r_qp_QPlogPoct>
    18.544

> <r_qp_QPlogPw>
     9.242

> <r_qp_QPlogPo/w>
     4.558

> <r_qp_QPlogS>
    -5.906

> <r_qp_CIQPlogS>
    -6.505

> <r_qp_QPlogHERG>
    -5.163

> <r_qp_QPPCaco>
  1379.521

> <r_qp_QPlogBB>
    -0.460

> <r_qp_QPPMDCK>
   700.454

> <r_qp_QPlogKp>
    -2.066

> <r_qp_IP(eV)>
     8.967

> <r_qp_EA(eV)>
     0.559

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.863

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.205

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.004315

$$$$
AN_UY_057
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    1.1540    0.4620   -0.2630 C   0  0  2  0  0  0
    0.3840    0.9890   -0.8400 H   0  0  0  0  0  0
    0.6960    0.3460    1.1900 C   0  0  0  0  0  0
    0.5220    1.3380    1.6220 H   0  0  0  0  0  0
    1.4420   -0.1550    1.8170 H   0  0  0  0  0  0
   -0.2390   -0.2190    1.2580 H   0  0  0  0  0  0
    1.4130   -0.9040   -0.8980 C   0  0  1  0  0  0
    1.5450   -0.8570   -2.4230 C   0  0  0  0  0  0
    1.7130   -1.8650   -2.8180 H   0  0  0  0  0  0
    2.3970   -0.2490   -2.7470 H   0  0  0  0  0  0
    0.6390   -0.4490   -2.8820 H   0  0  0  0  0  0
    0.5510   -1.5480   -0.6840 H   0  0  0  0  0  0
    2.5420   -1.5710   -0.3210 O   0  0  0  0  0  0
    3.6920   -0.8330   -0.2290 C   0  0  0  0  0  0
    3.7010    0.5610   -0.2410 C   0  0  0  0  0  0
    2.4180    1.2780   -0.3090 C   0  0  0  0  0  0
    2.4300    2.5080   -0.3420 O   0  0  0  0  0  0
    4.8980   -1.5340   -0.0940 C   0  0  0  0  0  0
    4.9130   -3.0480   -0.0280 C   0  0  0  0  0  0
    5.8440   -3.4310   -0.4660 H   0  0  0  0  0  0
    4.1360   -3.4550   -0.6830 H   0  0  0  0  0  0
    4.8090   -3.5600    1.3840 C   0  0  0  0  0  0
    5.6850   -3.3400    1.9940 H   0  0  0  0  0  0
    3.7990   -4.2480    1.9520 C   0  0  0  0  0  0
    3.8860   -4.6830    3.3920 C   0  0  0  0  0  0
    4.8260   -4.3770    3.8640 H   0  0  0  0  0  0
    3.8200   -5.7740    3.4620 H   0  0  0  0  0  0
    3.0660   -4.2460    3.9700 H   0  0  0  0  0  0
    2.5190   -4.6430    1.2680 C   0  0  0  0  0  0
    2.4690   -4.3440    0.2200 H   0  0  0  0  0  0
    1.6650   -4.1860    1.7790 H   0  0  0  0  0  0
    2.3970   -5.7310    1.3000 H   0  0  0  0  0  0
    6.0930   -0.7890    0.0080 C   0  0  0  0  0  0
    6.1340    0.6130   -0.0360 C   0  0  0  0  0  0
    4.9070    1.2810   -0.1550 C   0  0  0  0  0  0
    4.8750    2.6550   -0.1730 O   0  0  0  0  0  0
    3.9310    2.9440   -0.2490 H   0  0  0  0  0  0
    7.2850   -1.5340    0.1690 O   0  0  0  0  0  0
    8.5270   -0.9280    0.2850 C   0  0  0  0  0  0
    9.5560   -1.5720    0.4410 O   0  0  0  0  0  0
    8.5510    0.5320    0.2040 C   0  0  0  0  0  0
    9.5430    0.9670    0.2690 H   0  0  0  0  0  0
    7.4510    1.2840    0.0530 C   0  0  0  0  0  0
    7.7210    2.7370   -0.0310 C   0  0  0  0  0  0
    7.8320    3.5080    1.1350 C   0  0  0  0  0  0
    7.6960    3.0510    2.1120 H   0  0  0  0  0  0
    8.1100    4.8730    1.0490 C   0  0  0  0  0  0
    8.1900    5.4690    1.9550 H   0  0  0  0  0  0
    8.2810    5.4740   -0.1970 C   0  0  0  0  0  0
    8.4960    6.5380   -0.2620 H   0  0  0  0  0  0
    8.1740    4.7140   -1.3620 C   0  0  0  0  0  0
    8.3040    5.1850   -2.3320 H   0  0  0  0  0  0
    7.8960    3.3480   -1.2810 C   0  0  0  0  0  0
    7.8100    2.7660   -2.1940 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  7  1  0  0  0
  1 16  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 12  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 33  2  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 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  2  0  0  0
 34 43  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 44 45  2  0  0  0
 44 53  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
725

> <s_m_entry_name>
CamMedNP_druglike.732

> <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>
-1

> <r_qp_mol_MW>
   404.462

> <r_qp_dipole>
     7.671

> <r_qp_SASA>
   691.419

> <r_qp_FOSA>
   344.539

> <r_qp_FISA>
   115.062

> <r_qp_PISA>
   231.818

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1271.778

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0462700

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8210410

> <r_qp_QPpolrz>
    44.388

> <r_qp_QPlogPC16>
    12.480

> <r_qp_QPlogPoct>
    17.987

> <r_qp_QPlogPw>
     7.785

> <r_qp_QPlogPo/w>
     4.632

> <r_qp_QPlogS>
    -6.050

> <r_qp_CIQPlogS>
    -6.412

> <r_qp_QPlogHERG>
    -5.533

> <r_qp_QPPCaco>
   803.097

> <r_qp_QPlogBB>
    -0.816

> <r_qp_QPPMDCK>
   390.315

> <r_qp_QPlogKp>
    -2.439

> <r_qp_IP(eV)>
     9.152

> <r_qp_EA(eV)>
     1.031

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.803

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.678

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.001309

$$$$
KN_UB_010
                    3D
 Structure written by MMmdl.
 70 70  0  0  1  0            999 V2000
    0.2560    0.0700    0.9460 C   0  0  2  0  0  0
    0.7840    0.6540    2.2630 C   0  0  0  0  0  0
    0.2900    1.6030    2.5020 H   0  0  0  0  0  0
    1.8520    0.8920    2.1930 H   0  0  0  0  0  0
    0.6300   -0.0310    3.1040 H   0  0  0  0  0  0
   -1.2470   -0.0170    1.0000 C   0  0  0  0  0  0
   -1.7710    0.8050    1.4830 H   0  0  0  0  0  0
   -1.9780   -1.0000    0.4690 C   0  0  0  0  0  0
   -3.0600   -1.0100    0.5340 H   0  0  0  0  0  0
   -1.3510   -2.1050   -0.2880 C   0  0  0  0  0  0
   -2.0790   -2.9940   -0.7190 O   0  0  0  0  0  0
    0.1650   -2.0650   -0.5580 C   0  0  0  0  0  0
    0.3590   -1.3890   -1.9240 C   0  0  0  0  0  0
   -0.1440   -1.9620   -2.7130 H   0  0  0  0  0  0
    1.4130   -1.3230   -2.2030 H   0  0  0  0  0  0
   -0.0750   -0.3860   -1.9640 H   0  0  0  0  0  0
    0.6510   -3.5270   -0.6810 C   0  0  0  0  0  0
    0.5500   -4.0590    0.2720 H   0  0  0  0  0  0
    1.6960   -3.5830   -0.9990 H   0  0  0  0  0  0
    0.0710   -4.0870   -1.4240 H   0  0  0  0  0  0
    0.8590   -1.3490    0.6550 C   0  0  1  0  0  0
    0.5590   -1.9530    1.5310 H   0  0  0  0  0  0
    2.4070   -1.4540    0.7020 C   0  0  0  0  0  0
    2.7060   -2.5030    0.6230 H   0  0  0  0  0  0
    2.7580   -1.1400    1.6930 H   0  0  0  0  0  0
    3.1920   -0.6320   -0.2970 C   0  0  0  0  0  0
    4.5080   -1.1570   -0.7440 C   0  0  0  0  0  0
    4.4940   -2.3890   -1.5920 C   0  0  0  0  0  0
    5.4700   -2.5750   -2.0520 H   0  0  0  0  0  0
    3.7640   -2.2910   -2.4020 H   0  0  0  0  0  0
    4.2360   -3.2680   -0.9950 H   0  0  0  0  0  0
    5.6280   -0.4890   -0.4220 C   0  0  0  0  0  0
    6.5780   -0.8740   -0.7880 H   0  0  0  0  0  0
    2.8010    0.4700   -0.6780 O   0  0  0  0  0  0
    0.5110    1.0270   -0.0730 O   0  0  0  0  0  0
    1.4620    0.9730   -0.3330 H   0  0  0  0  0  0
    5.7510    0.7490    0.4160 C   0  0  0  0  0  0
    6.4320    0.5400    1.2490 H   0  0  0  0  0  0
    4.7930    1.0840    0.8240 H   0  0  0  0  0  0
    6.3190    1.7700   -0.4100 O   0  0  0  0  0  0
    6.4440    2.9800    0.2060 C   0  0  0  0  0  0
    7.0290    3.9770   -0.7660 C   0  0  0  0  0  0
    7.1800    5.3630   -0.1410 C   0  0  0  0  0  0
    7.7730    6.3610   -1.1370 C   0  0  0  0  0  0
    7.9240    7.7490   -0.5120 C   0  0  0  0  0  0
    8.5170    8.7470   -1.5090 C   0  0  0  0  0  0
    8.6680   10.1360   -0.8840 C   0  0  0  0  0  0
    9.2610   11.1330   -1.8810 C   0  0  0  0  0  0
    9.4110   12.5210   -1.2580 C   0  0  0  0  0  0
   10.0020   13.5140   -2.2460 C   0  0  0  0  0  0
   10.1000   14.5000   -1.7790 H   0  0  0  0  0  0
    9.3620   13.6180   -3.1280 H   0  0  0  0  0  0
   10.9950   13.1950   -2.5770 H   0  0  0  0  0  0
   10.0580   12.4640   -0.3740 H   0  0  0  0  0  0
    8.4340   12.8850   -0.9220 H   0  0  0  0  0  0
    8.6170   11.1950   -2.7660 H   0  0  0  0  0  0
   10.2410   10.7740   -2.2200 H   0  0  0  0  0  0
    9.3120   10.0730    0.0010 H   0  0  0  0  0  0
    7.6880   10.4940   -0.5460 H   0  0  0  0  0  0
    7.8720    8.8100   -2.3940 H   0  0  0  0  0  0
    9.4970    8.3890   -1.8470 H   0  0  0  0  0  0
    8.5690    7.6860    0.3720 H   0  0  0  0  0  0
    6.9440    8.1080   -0.1730 H   0  0  0  0  0  0
    7.1270    6.4250   -2.0220 H   0  0  0  0  0  0
    8.7520    6.0030   -1.4770 H   0  0  0  0  0  0
    7.8230    5.3000    0.7460 H   0  0  0  0  0  0
    6.2020    5.7210    0.2040 H   0  0  0  0  0  0
    6.3660    4.0350   -1.6370 H   0  0  0  0  0  0
    8.0090    3.6070   -1.0870 H   0  0  0  0  0  0
    6.1320    3.2140    1.3650 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 35  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  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  1  0  0  0
 12 17  1  0  0  0
 12 21  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  1  0  0  0
 17 20  1  0  0  0
 21 22  1  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 34  2  0  0  0
 27 28  1  0  0  0
 27 32  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 35 36  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
 41 42  1  0  0  0
 41 70  2  0  0  0
 42 43  1  0  0  0
 42 68  1  0  0  0
 42 69  1  0  0  0
 43 44  1  0  0  0
 43 66  1  0  0  0
 43 67  1  0  0  0
 44 45  1  0  0  0
 44 64  1  0  0  0
 44 65  1  0  0  0
 45 46  1  0  0  0
 45 62  1  0  0  0
 45 63  1  0  0  0
 46 47  1  0  0  0
 46 60  1  0  0  0
 46 61  1  0  0  0
 47 48  1  0  0  0
 47 58  1  0  0  0
 47 59  1  0  0  0
 48 49  1  0  0  0
 48 56  1  0  0  0
 48 57  1  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 49 55  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
M  END
> <s_m_entry_id>
726

> <s_m_entry_name>
CamMedNP_druglike.733

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
14

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   420.588

> <r_qp_dipole>
     7.267

> <r_qp_SASA>
   831.100

> <r_qp_FOSA>
   640.651

> <r_qp_FISA>
   114.467

> <r_qp_PISA>
    75.983

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1504.617

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0350950

> <r_qp_ACxDN^.5/SA>
   0.0081220

> <r_qp_glob>
   0.7640630

> <r_qp_QPpolrz>
    45.797

> <r_qp_QPlogPC16>
    14.009

> <r_qp_QPlogPoct>
    19.944

> <r_qp_QPlogPw>
     8.040

> <r_qp_QPlogPo/w>
     5.181

> <r_qp_QPlogS>
    -6.563

> <r_qp_CIQPlogS>
    -5.227

> <r_qp_QPlogHERG>
    -5.712

> <r_qp_QPPCaco>
   813.605

> <r_qp_QPlogBB>
    -1.587

> <r_qp_QPPMDCK>
   395.838

> <r_qp_QPlogKp>
    -2.017

> <r_qp_IP(eV)>
    10.394

> <r_qp_EA(eV)>
     0.511

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.753

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    96.415

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.731

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.001105

$$$$
ZTF_UY_239
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.0010   -1.3080    0.0910 C   0  0  0  0  0  0
   -0.3300   -1.6110   -0.2500 C   0  0  0  0  0  0
   -0.6460   -2.7500   -1.2010 C   0  0  0  0  0  0
    0.1770   -2.8740   -1.9170 H   0  0  0  0  0  0
   -1.4980   -2.4750   -1.8300 H   0  0  0  0  0  0
   -0.8440   -4.0580   -0.4830 C   0  0  0  0  0  0
    0.0350   -4.3950    0.0680 H   0  0  0  0  0  0
   -1.9390   -4.8430   -0.4630 C   0  0  0  0  0  0
   -3.2340   -4.5510   -1.1680 C   0  0  0  0  0  0
   -3.2640   -3.5720   -1.6480 H   0  0  0  0  0  0
   -4.0650   -4.5840   -0.4550 H   0  0  0  0  0  0
   -3.4170   -5.3050   -1.9400 H   0  0  0  0  0  0
   -1.9360   -6.1360    0.3100 C   0  0  0  0  0  0
   -2.1340   -6.9790   -0.3610 H   0  0  0  0  0  0
   -2.7110   -6.1170    1.0830 H   0  0  0  0  0  0
   -0.9780   -6.3250    0.8050 H   0  0  0  0  0  0
   -1.3690   -0.8550    0.3350 C   0  0  0  0  0  0
   -2.6480   -1.1880   -0.0300 O   0  0  0  0  0  0
   -1.0880    0.2030    1.2140 C   0  0  0  0  0  0
    0.2450    0.4930    1.5260 C   0  0  0  0  0  0
    0.5190    1.5310    2.3880 O   0  0  0  0  0  0
    1.5020    1.5840    2.4920 H   0  0  0  0  0  0
    1.2820   -0.2650    0.9690 C   0  0  0  0  0  0
    2.6820    0.0340    1.2980 C   0  0  0  0  0  0
    2.9140    0.9530    2.0800 O   0  0  0  0  0  0
    3.7310   -0.7920    0.6580 C   0  0  0  0  0  0
    5.1700   -0.5930    0.9030 C   0  0  0  0  0  0
    3.3030   -1.7690   -0.1520 C   0  0  0  0  0  0
    3.9590   -2.4620   -0.6670 H   0  0  0  0  0  0
    2.0000   -2.0720   -0.4640 O   0  0  0  0  0  0
    6.0760   -0.4840   -0.1640 C   0  0  0  0  0  0
    5.7240   -0.5230   -1.1930 H   0  0  0  0  0  0
    7.4480   -0.3150    0.0670 C   0  0  0  0  0  0
    8.1040   -0.2360   -0.7940 H   0  0  0  0  0  0
    7.9370   -0.2500    1.3720 C   0  0  0  0  0  0
    9.2470   -0.0980    1.7350 O   0  0  0  0  0  0
   10.2060   -0.0390    0.6850 C   0  0  0  0  0  0
   11.1950    0.0620    1.1420 H   0  0  0  0  0  0
   10.0410    0.8380    0.0500 H   0  0  0  0  0  0
   10.2040   -0.9610    0.0950 H   0  0  0  0  0  0
    7.0390   -0.3430    2.4380 C   0  0  0  0  0  0
    7.4080   -0.2860    3.4590 H   0  0  0  0  0  0
    5.6690   -0.5110    2.2090 C   0  0  0  0  0  0
    4.9990   -0.5820    3.0630 H   0  0  0  0  0  0
   -2.1880    0.9840    1.7680 C   0  0  0  0  0  0
   -1.9740    1.8600    2.3710 H   0  0  0  0  0  0
   -3.4380    0.5780    1.5340 C   0  0  0  0  0  0
   -4.2650    1.1350    1.9670 H   0  0  0  0  0  0
   -3.7570   -0.6480    0.7170 C   0  0  0  0  0  0
   -4.2770   -1.7600    1.6360 C   0  0  0  0  0  0
   -3.5060   -2.0720    2.3500 H   0  0  0  0  0  0
   -4.5400   -2.6530    1.0590 H   0  0  0  0  0  0
   -5.1610   -1.4440    2.2020 H   0  0  0  0  0  0
   -4.8270   -0.2980   -0.3240 C   0  0  0  0  0  0
   -5.0750   -1.1720   -0.9380 H   0  0  0  0  0  0
   -4.4620    0.4700   -1.0170 H   0  0  0  0  0  0
   -5.7490    0.0690    0.1400 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 17  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  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 45  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
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 27 31  2  0  0  0
 27 43  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
727

> <s_m_entry_name>
CamMedNP_druglike.734

> <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>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   418.488

> <r_qp_dipole>
     4.192

> <r_qp_SASA>
   716.996

> <r_qp_FOSA>
   385.752

> <r_qp_FISA>
    65.448

> <r_qp_PISA>
   265.797

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1315.866

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0133540

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8099450

> <r_qp_QPpolrz>
    45.835

> <r_qp_QPlogPC16>
    12.796

> <r_qp_QPlogPoct>
    17.111

> <r_qp_QPlogPw>
     6.289

> <r_qp_QPlogPo/w>
     5.912

> <r_qp_QPlogS>
    -7.027

> <r_qp_CIQPlogS>
    -7.355

> <r_qp_QPlogHERG>
    -5.875

> <r_qp_QPPCaco>
  2372.791

> <r_qp_QPlogBB>
    -0.403

> <r_qp_QPPMDCK>
  1258.812

> <r_qp_QPlogKp>
    -1.309

> <r_qp_IP(eV)>
     8.707

> <r_qp_EA(eV)>
     0.677

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     1.223

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.481

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.00193

$$$$
AN_UY_142_1
                    3D
 Structure written by MMmdl.
 44 48  0  0  1  0            999 V2000
    1.3880    0.6420    0.7730 C   0  0  0  0  0  0
    0.1830    1.2990    1.0470 C   0  0  0  0  0  0
    0.1200    2.3840    1.0010 H   0  0  0  0  0  0
   -0.9550    0.5620    1.3820 C   0  0  0  0  0  0
   -1.8890    1.0760    1.5940 H   0  0  0  0  0  0
   -0.8900   -0.8280    1.4480 C   0  0  0  0  0  0
   -1.7760   -1.4020    1.7110 H   0  0  0  0  0  0
    0.3110   -1.4840    1.1780 C   0  0  0  0  0  0
    0.3510   -2.5700    1.2340 H   0  0  0  0  0  0
    1.4500   -0.7440    0.8390 C   0  0  0  0  0  0
    2.7110   -1.4360    0.5590 C   0  0  0  0  0  0
    2.7810   -2.6550    0.6700 O   0  0  0  0  0  0
    3.8870   -0.6560    0.1340 C   0  0  0  0  0  0
    3.8410    0.7380    0.0400 C   0  0  0  0  0  0
    2.5860    1.4290    0.4300 C   0  0  0  0  0  0
    2.5180    2.6510    0.4960 O   0  0  0  0  0  0
    5.0560   -1.3520   -0.1850 C   0  0  0  0  0  0
    5.0960   -2.4370   -0.1060 H   0  0  0  0  0  0
    6.1830   -0.6640   -0.6240 C   0  0  0  0  0  0
    7.0780   -1.2290   -0.8770 H   0  0  0  0  0  0
    6.1600    0.7300   -0.7600 C   0  0  0  0  0  0
    7.4000    1.4180   -1.2750 C   0  0  0  0  0  0
    8.1400    0.6940   -1.6330 H   0  0  0  0  0  0
    7.8700    2.0040   -0.4790 H   0  0  0  0  0  0
    7.1600    2.0700   -2.1200 H   0  0  0  0  0  0
    4.9850    1.4460   -0.4130 C   0  0  0  0  0  0
    4.9700    2.9200   -0.5780 C   0  0  0  0  0  0
    5.4960    3.7370    0.3490 C   0  0  0  0  0  0
    6.1140    3.2890    1.5080 O   0  0  0  0  0  0
    6.0850    2.3210    1.5510 H   0  0  0  0  0  0
    5.4450    5.2150    0.1810 C   0  0  0  0  0  0
    6.0030    5.9770    0.9650 O   0  0  0  0  0  0
    4.7030    5.7610   -0.9620 C   0  0  0  0  0  0
    4.1590    4.9160   -1.9180 C   0  0  0  0  0  0
    4.3160    3.4640   -1.7980 C   0  0  0  0  0  0
    3.9130    2.7240   -2.6900 O   0  0  0  0  0  0
    4.5540    7.1470   -1.0910 C   0  0  0  0  0  0
    4.9770    7.8210   -0.3480 H   0  0  0  0  0  0
    3.8560    7.6780   -2.1760 C   0  0  0  0  0  0
    3.7390    8.7550   -2.2730 H   0  0  0  0  0  0
    3.3090    6.8280   -3.1360 C   0  0  0  0  0  0
    2.7660    7.2400   -3.9820 H   0  0  0  0  0  0
    3.4610    5.4470   -3.0090 C   0  0  0  0  0  0
    3.0300    4.7900   -3.7630 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 26  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 26  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 35  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
 31 33  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 43  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
728

> <s_m_entry_name>
CamMedNP_druglike.735

> <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>
-2

> <r_qp_mol_MW>
   394.383

> <r_qp_dipole>
     1.866

> <r_qp_SASA>
   625.763

> <r_qp_FOSA>
    64.181

> <r_qp_FISA>
   166.237

> <r_qp_PISA>
   395.345

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1133.601

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     8.750

> <r_qp_dip^2/V>
   0.0030720

> <r_qp_ACxDN^.5/SA>
   0.0139830

> <r_qp_glob>
   0.8402240

> <r_qp_QPpolrz>
    41.704

> <r_qp_QPlogPC16>
    12.938

> <r_qp_QPlogPoct>
    20.547

> <r_qp_QPlogPw>
    14.687

> <r_qp_QPlogPo/w>
     2.062

> <r_qp_QPlogS>
    -4.122

> <r_qp_CIQPlogS>
    -5.167

> <r_qp_QPlogHERG>
    -6.003

> <r_qp_QPPCaco>
   262.710

> <r_qp_QPlogBB>
    -1.127

> <r_qp_QPPMDCK>
   116.647

> <r_qp_QPlogKp>
    -2.999

> <r_qp_IP(eV)>
     9.949

> <r_qp_EA(eV)>
     1.527

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.095

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.325

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   119.934

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
0

> <i_qp_#in56>
24

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.027097

$$$$
BNG_UY_101_1
                    3D
 Structure written by MMmdl.
 66 70  0  0  1  0            999 V2000
    1.3100    0.9630    1.1490 C   0  0  2  0  0  0
    0.7850    0.4300    2.5070 C   0  0  0  0  0  0
    1.5040    0.5800    3.3190 H   0  0  0  0  0  0
    0.5620   -0.6400    2.4810 H   0  0  0  0  0  0
   -0.1410    0.9180    2.8220 H   0  0  0  0  0  0
    0.2930    1.9770    0.4810 C   0  0  1  0  0  0
    0.8490    2.3930   -0.3730 H   0  0  0  0  0  0
   -0.9970    1.2900   -0.1280 C   0  0  1  0  0  0
   -1.0930    1.6810   -1.6510 C   0  0  1  0  0  0
   -0.1150    1.6150   -2.1420 H   0  0  0  0  0  0
   -2.0680    0.8450   -2.3010 O   0  0  0  0  0  0
   -1.0580   -0.2200    0.1160 C   0  0  0  0  0  0
   -1.8880   -0.6850   -0.4300 H   0  0  0  0  0  0
   -1.3020   -0.4040    1.1680 H   0  0  0  0  0  0
    0.2330   -0.9570   -0.2320 C   0  0  0  0  0  0
    0.2300   -1.1810   -1.3070 H   0  0  0  0  0  0
    0.1990   -1.9290    0.2690 H   0  0  0  0  0  0
    1.5340   -0.1850    0.0990 C   0  0  2  0  0  0
    1.7720    0.3460   -0.8380 H   0  0  0  0  0  0
    2.7790   -1.1100    0.3370 C   0  0  2  0  0  0
    2.6490   -2.1010    1.5140 C   0  0  0  0  0  0
    2.6040   -1.6020    2.4840 H   0  0  0  0  0  0
    3.5160   -2.7730    1.5470 H   0  0  0  0  0  0
    1.7660   -2.7410    1.4340 H   0  0  0  0  0  0
    4.0340   -0.2330    0.5840 C   0  0  0  0  0  0
    4.3080    0.3040   -0.3350 H   0  0  0  0  0  0
    4.8980   -0.8650    0.8250 H   0  0  0  0  0  0
    3.8390    0.8000    1.6860 C   0  0  0  0  0  0
    4.7470    1.4110    1.7660 H   0  0  0  0  0  0
    3.7180    0.3140    2.6590 H   0  0  0  0  0  0
    2.6550    1.7120    1.3870 C   0  0  0  0  0  0
    2.9080    2.3060    0.4980 H   0  0  0  0  0  0
    2.5520    2.4280    2.2120 H   0  0  0  0  0  0
   -0.0380    3.2290    1.3300 C   0  0  0  0  0  0
    0.8660    3.8190    1.5180 H   0  0  0  0  0  0
   -0.4120    2.9370    2.3170 H   0  0  0  0  0  0
   -1.0870    4.1470    0.6790 C   0  0  0  0  0  0
   -0.5850    4.9230    0.0900 H   0  0  0  0  0  0
   -1.6080    4.6780    1.4850 H   0  0  0  0  0  0
   -2.1220    3.3880   -0.1660 C   0  0  1  0  0  0
   -1.6340    3.0890   -1.5710 C   0  0  1  0  0  0
   -3.0750    3.9260   -0.1820 H   0  0  0  0  0  0
   -2.2820    1.9720    0.4090 C   0  0  0  0  0  0
   -3.1830    1.4940    0.0020 H   0  0  0  0  0  0
   -2.3680    1.9510    1.5000 H   0  0  0  0  0  0
   -0.8100    4.0910   -2.1850 O   0  0  0  0  0  0
   -2.0960    3.8800   -2.7760 C   0  0  0  0  0  0
   -2.1210    3.4020   -3.7460 H   0  0  0  0  0  0
   -2.8430    4.6500   -2.6360 H   0  0  0  0  0  0
   -1.8250    0.5060   -3.5920 C   0  0  0  0  0  0
   -2.8400   -0.4580   -4.0720 C   0  0  0  0  0  0
   -2.2730   -1.6010   -4.8640 C   0  0  0  0  0  0
   -3.0420   -2.3280   -5.1470 H   0  0  0  0  0  0
   -1.5170   -2.1340   -4.2770 H   0  0  0  0  0  0
   -1.8060   -1.2370   -5.7850 H   0  0  0  0  0  0
   -4.1570   -0.3320   -3.8400 C   0  0  0  0  0  0
   -4.8200   -1.1080   -4.2200 H   0  0  0  0  0  0
   -4.8720    0.7840   -3.1450 C   0  0  0  0  0  0
   -4.2810    1.7010   -3.0820 H   0  0  0  0  0  0
   -5.1620    0.4750   -2.1360 H   0  0  0  0  0  0
   -5.7830    1.0320   -3.7000 H   0  0  0  0  0  0
   -0.8680    0.8570   -4.2660 O   0  0  0  0  0  0
    3.0330   -1.8840   -0.9660 C   0  0  0  0  0  0
    3.5810   -1.4500   -1.9680 O   0  0  0  0  0  0
    2.5280   -3.1340   -0.9730 O   0  0  0  0  0  0
    2.7440   -3.4820   -1.8640 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 31  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 34  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 41  1  0  0  0
 11 50  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 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 63  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 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
 40 43  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 62  2  0  0  0
 51 52  1  0  0  0
 51 56  2  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 63 64  2  0  0  0
 63 65  1  0  0  0
 65 66  1  0  0  0
M  END
> <s_m_entry_id>
729

> <s_m_entry_name>
CamMedNP_druglike.736

> <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>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   416.556

> <r_qp_dipole>
     7.173

> <r_qp_SASA>
   632.167

> <r_qp_FOSA>
   516.633

> <r_qp_FISA>
   101.072

> <r_qp_PISA>
    14.462

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1263.427

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0407190

> <r_qp_ACxDN^.5/SA>
   0.0094910

> <r_qp_glob>
   0.8940600

> <r_qp_QPpolrz>
    42.620

> <r_qp_QPlogPC16>
    11.036

> <r_qp_QPlogPoct>
    19.174

> <r_qp_QPlogPw>
     8.739

> <r_qp_QPlogPo/w>
     4.570

> <r_qp_QPlogS>
    -5.114

> <r_qp_CIQPlogS>
    -5.081

> <r_qp_QPlogHERG>
    -1.508

> <r_qp_QPPCaco>
   276.082

> <r_qp_QPlogBB>
    -0.460

> <r_qp_QPPMDCK>
   156.537

> <r_qp_QPlogKp>
    -3.043

> <r_qp_IP(eV)>
    10.134

> <r_qp_EA(eV)>
    -0.071

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.619

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.302

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
17

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.002901

$$$$
PTA_UDS_032
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
    1.4410    0.6290   -0.3400 C   0  0  0  0  0  0
    0.1540    1.1380   -0.5550 C   0  0  0  0  0  0
   -0.0630    2.4570   -0.8640 O   0  0  0  0  0  0
    0.8270    2.8940   -0.8840 H   0  0  0  0  0  0
   -0.9640    0.3130   -0.4640 C   0  0  0  0  0  0
   -1.9520    0.7310   -0.6420 H   0  0  0  0  0  0
   -0.8090   -1.0410   -0.1430 C   0  0  0  0  0  0
   -2.0030   -1.9460   -0.0760 C   0  0  0  0  0  0
   -2.8940   -1.3960    0.2440 H   0  0  0  0  0  0
   -1.8420   -2.7510    0.6490 H   0  0  0  0  0  0
   -2.1940   -2.3870   -1.0590 H   0  0  0  0  0  0
    0.4810   -1.5520    0.0580 C   0  0  0  0  0  0
    0.6120   -2.6080    0.2900 H   0  0  0  0  0  0
    1.6000   -0.7140   -0.0360 C   0  0  0  0  0  0
    2.9440   -1.2610    0.1860 C   0  0  0  0  0  0
    3.0870   -2.4480    0.4580 O   0  0  0  0  0  0
    4.1160   -0.3730    0.0790 C   0  0  0  0  0  0
    3.9720    0.9800   -0.2300 C   0  0  0  0  0  0
    2.6120    1.5190   -0.4430 C   0  0  0  0  0  0
    2.3740    2.6960   -0.7090 O   0  0  0  0  0  0
    5.3850   -0.9260    0.3010 C   0  0  0  0  0  0
    5.4550   -1.9830    0.5470 H   0  0  0  0  0  0
    6.5280   -0.1340    0.2060 C   0  0  0  0  0  0
    7.8080   -0.5820    0.4140 O   0  0  0  0  0  0
    7.9800   -1.9530    0.7530 C   0  0  0  0  0  0
    7.4850   -2.1910    1.7010 H   0  0  0  0  0  0
    9.0510   -2.1320    0.8840 H   0  0  0  0  0  0
    7.6300   -2.6060   -0.0530 H   0  0  0  0  0  0
    6.4000    1.2300   -0.1250 C   0  0  0  0  0  0
    5.1200    1.7880   -0.3190 C   0  0  0  0  0  0
    7.6360    2.0870   -0.2320 C   0  0  0  0  0  0
    8.4220    1.5610   -0.7860 H   0  0  0  0  0  0
    8.0180    2.2860    0.7770 H   0  0  0  0  0  0
    7.3440    3.3930   -0.9500 C   0  0  0  0  0  0
    7.2460    3.1770   -2.0230 H   0  0  0  0  0  0
    8.1890    4.0820   -0.8360 H   0  0  0  0  0  0
    6.0420    4.0150   -0.4410 C   0  0  0  0  0  0
    5.7140    5.2500   -1.2940 C   0  0  0  0  0  0
    4.7620    5.6970   -0.9860 H   0  0  0  0  0  0
    5.5960    4.9760   -2.3490 H   0  0  0  0  0  0
    6.4960    6.0130   -1.2190 H   0  0  0  0  0  0
    6.1120    4.4460    1.0320 C   0  0  0  0  0  0
    6.2500    3.5940    1.7050 H   0  0  0  0  0  0
    5.1740    4.9210    1.3400 H   0  0  0  0  0  0
    6.9300    5.1540    1.2020 H   0  0  0  0  0  0
    4.9410    3.1120   -0.6200 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  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 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
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 29  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
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 46  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
 34 36  1  0  0  0
 34 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
730

> <s_m_entry_name>
CamMedNP_druglike.737

> <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>
   352.386

> <r_qp_dipole>
     4.230

> <r_qp_SASA>
   616.057

> <r_qp_FOSA>
   393.468

> <r_qp_FISA>
   110.975

> <r_qp_PISA>
   111.614

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1089.438

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0164210

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8311490

> <r_qp_QPpolrz>
    37.227

> <r_qp_QPlogPC16>
     9.892

> <r_qp_QPlogPoct>
    15.038

> <r_qp_QPlogPw>
     7.446

> <r_qp_QPlogPo/w>
     3.208

> <r_qp_QPlogS>
    -4.817

> <r_qp_CIQPlogS>
    -5.006

> <r_qp_QPlogHERG>
    -4.796

> <r_qp_QPPCaco>
   878.062

> <r_qp_QPlogBB>
    -0.628

> <r_qp_QPPMDCK>
   429.841

> <r_qp_QPlogKp>
    -2.980

> <r_qp_IP(eV)>
     9.193

> <r_qp_EA(eV)>
     1.450

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.291

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.823

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.00563

$$$$
JDW_UD_137
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
    1.3060    0.6200   -0.3400 C   0  0  0  0  0  0
    0.1220    1.3670   -0.3090 C   0  0  0  0  0  0
    0.1410    2.4400   -0.4880 H   0  0  0  0  0  0
   -1.0880    0.7320   -0.0490 C   0  0  0  0  0  0
   -2.0100    1.3060   -0.0200 H   0  0  0  0  0  0
   -1.1090   -0.6410    0.1790 C   0  0  0  0  0  0
   -2.0610   -1.1190    0.3910 H   0  0  0  0  0  0
    0.0810   -1.3800    0.1360 C   0  0  0  0  0  0
    0.0160   -2.7240    0.4040 O   0  0  0  0  0  0
   -0.9000   -2.9660    0.6190 H   0  0  0  0  0  0
    1.3190   -0.7680   -0.1380 C   0  0  0  0  0  0
    2.5600   -1.4350   -0.2270 N   0  0  0  0  0  0
    2.5460   -2.8280   -0.6770 C   0  0  0  0  0  0
    1.7900   -2.9820   -1.4580 H   0  0  0  0  0  0
    2.3420   -3.5210    0.1450 H   0  0  0  0  0  0
    3.4910   -3.1160   -1.1520 H   0  0  0  0  0  0
    3.7960   -0.7760   -0.0060 C   0  0  0  0  0  0
    3.8570    0.6190   -0.2820 C   0  0  0  0  0  0
    2.5830    1.2980   -0.6390 C   0  0  0  0  0  0
    2.5410    2.4040   -1.1670 O   0  0  0  0  0  0
    4.9710   -1.4060    0.4710 C   0  0  0  0  0  0
    6.1810   -0.6920    0.4860 C   0  0  0  0  0  0
    6.2280    0.6590    0.1480 C   0  0  0  0  0  0
    7.1910    1.1570    0.2080 H   0  0  0  0  0  0
    5.0660    1.3390   -0.2090 C   0  0  0  0  0  0
    5.0340    2.6810   -0.4720 O   0  0  0  0  0  0
    6.2560    3.4040   -0.4700 C   0  0  0  0  0  0
    6.0320    4.4410   -0.7370 H   0  0  0  0  0  0
    6.9510    3.0110   -1.2200 H   0  0  0  0  0  0
    6.7090    3.4090    0.5270 H   0  0  0  0  0  0
    4.9970   -2.7350    1.0870 C   0  0  0  0  0  0
    4.0770   -3.2080    1.4030 H   0  0  0  0  0  0
    6.1730   -3.3330    1.2970 C   0  0  0  0  0  0
    6.1960   -4.3270    1.7350 H   0  0  0  0  0  0
    7.4810   -2.6640    0.9620 C   0  0  0  0  0  0
    8.0330   -3.1960   -0.3660 C   0  0  0  0  0  0
    7.3500   -2.9790   -1.1950 H   0  0  0  0  0  0
    8.1990   -4.2780   -0.3340 H   0  0  0  0  0  0
    8.9830   -2.7080   -0.6150 H   0  0  0  0  0  0
    8.4920   -2.9360    2.0840 C   0  0  0  0  0  0
    8.1350   -2.5320    3.0390 H   0  0  0  0  0  0
    9.4460   -2.4380    1.8780 H   0  0  0  0  0  0
    8.6840   -4.0070    2.2140 H   0  0  0  0  0  0
    7.3830   -1.2290    0.8730 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 17  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 21  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 31  1  0  0  0
 22 23  1  0  0  0
 22 44  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
 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  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
731

> <s_m_entry_name>
CamMedNP_druglike.738

> <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>
   337.374

> <r_qp_dipole>
     4.958

> <r_qp_SASA>
   586.767

> <r_qp_FOSA>
   291.677

> <r_qp_FISA>
    75.005

> <r_qp_PISA>
   220.085

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1040.803

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0236200

> <r_qp_ACxDN^.5/SA>
   0.0080950

> <r_qp_glob>
   0.8464700

> <r_qp_QPpolrz>
    36.317

> <r_qp_QPlogPC16>
    10.194

> <r_qp_QPlogPoct>
    16.040

> <r_qp_QPlogPw>
     8.841

> <r_qp_QPlogPo/w>
     3.570

> <r_qp_QPlogS>
    -4.931

> <r_qp_CIQPlogS>
    -5.188

> <r_qp_QPlogHERG>
    -5.066

> <r_qp_QPPCaco>
  1925.873

> <r_qp_QPlogBB>
    -0.255

> <r_qp_QPPMDCK>
  1004.613

> <r_qp_QPlogKp>
    -1.935

> <r_qp_IP(eV)>
     8.071

> <r_qp_EA(eV)>
     0.464

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.450

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.261

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.045946

$$$$
LBS_UY_074_1
                    3D
 Structure written by MMmdl.
 59 61  0  0  1  0            999 V2000
    1.3420    1.3190   -0.2520 C   0  0  0  0  0  0
    0.5080    1.9290    0.6950 C   0  0  0  0  0  0
    0.9720    2.8480    1.5990 O   0  0  0  0  0  0
    0.7860    4.1750    1.1030 C   0  0  0  0  0  0
    1.2880    4.8630    1.7900 H   0  0  0  0  0  0
   -0.2780    4.4330    1.0800 H   0  0  0  0  0  0
    1.2270    4.3060    0.1080 H   0  0  0  0  0  0
   -0.8360    1.5540    0.8100 C   0  0  0  0  0  0
   -1.4540    2.0170    1.5730 H   0  0  0  0  0  0
   -1.3540    0.5920   -0.0500 C   0  0  0  0  0  0
   -2.6590    0.2010    0.0190 O   0  0  0  0  0  0
   -3.1000    0.6870    0.7360 H   0  0  0  0  0  0
   -0.5480   -0.0080   -1.0080 C   0  0  0  0  0  0
   -0.9640   -0.7600   -1.6730 H   0  0  0  0  0  0
    0.7980    0.3530   -1.1030 C   0  0  0  0  0  0
    1.5300   -0.2960   -2.0660 O   0  0  0  0  0  0
    2.8570    0.0220   -2.1810 C   0  0  0  0  0  0
    3.2940   -0.5580   -2.9860 H   0  0  0  0  0  0
    3.5340    0.9100   -1.4430 C   0  0  0  0  0  0
    4.9640    1.1550   -1.7060 C   0  0  0  0  0  0
    2.7730    1.6480   -0.3980 C   0  0  0  0  0  0
    3.3180    2.4940    0.3010 O   0  0  0  0  0  0
    5.8840    0.0970   -1.7440 C   0  0  0  0  0  0
    5.5590   -0.9250   -1.5560 H   0  0  0  0  0  0
    7.2390    0.3300   -2.0120 C   0  0  0  0  0  0
    7.9080   -0.5250   -2.0270 H   0  0  0  0  0  0
    7.6950    1.6270   -2.2450 C   0  0  0  0  0  0
    8.9830    1.9930   -2.5230 O   0  0  0  0  0  0
    9.9500    0.9460   -2.6400 C   0  0  0  0  0  0
   11.2490    1.5850   -3.0370 C   0  0  0  0  0  0
   11.1480    2.3020   -3.8520 H   0  0  0  0  0  0
   13.6650    2.1690   -3.0350 C   0  0  0  0  0  0
   14.4780    1.4650   -3.2580 H   0  0  0  0  0  0
   12.7800    0.4180   -1.3990 C   0  0  0  0  0  0
   11.9730   -0.2960   -1.2180 H   0  0  0  0  0  0
   12.9790    0.9500   -0.4640 H   0  0  0  0  0  0
   13.6660   -0.1740   -1.6540 H   0  0  0  0  0  0
   13.4130    2.6420   -3.9930 H   0  0  0  0  0  0
    9.6540    0.2500   -3.4330 H   0  0  0  0  0  0
   10.0290    0.4200   -1.6850 H   0  0  0  0  0  0
   12.4720    1.3940   -2.5030 C   0  0  0  0  0  0
    6.7850    2.6860   -2.1960 C   0  0  0  0  0  0
    7.1320    3.7020   -2.3680 H   0  0  0  0  0  0
    5.4320    2.4550   -1.9300 C   0  0  0  0  0  0
    4.7510    3.3030   -1.8980 H   0  0  0  0  0  0
   14.1480    3.2410   -2.0530 C   0  0  0  0  0  0
   15.2790    4.0460   -2.6340 C   0  0  0  0  0  0
   14.9620    4.8140   -3.3400 H   0  0  0  0  0  0
   16.5940    3.9290   -2.3640 C   0  0  0  0  0  0
   17.5950    4.8470   -3.0130 C   0  0  0  0  0  0
   17.1220    5.5800   -3.6740 H   0  0  0  0  0  0
   18.3070    4.2700   -3.6120 H   0  0  0  0  0  0
   18.1520    5.4010   -2.2490 H   0  0  0  0  0  0
   17.1960    2.9090   -1.4380 C   0  0  0  0  0  0
   16.4780    2.1640   -1.0850 H   0  0  0  0  0  0
   17.6270    3.4040   -0.5620 H   0  0  0  0  0  0
   17.9930    2.3600   -1.9500 H   0  0  0  0  0  0
   14.4320    2.7930   -1.0960 H   0  0  0  0  0  0
   13.3270    3.9320   -1.8220 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  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 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
 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
 20 23  2  0  0  0
 20 44  1  0  0  0
 21 22  2  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
 27 42  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 39  1  0  0  0
 29 40  1  0  0  0
 30 31  1  0  0  0
 30 41  2  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 32 41  1  0  0  0
 32 46  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 34 41  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
 46 47  1  0  0  0
 46 58  1  0  0  0
 46 59  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
732

> <s_m_entry_name>
CamMedNP_druglike.739

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   420.504

> <r_qp_dipole>
     2.468

> <r_qp_SASA>
   784.911

> <r_qp_FOSA>
   417.814

> <r_qp_FISA>
    80.779

> <r_qp_PISA>
   286.318

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1400.920

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0043480

> <r_qp_ACxDN^.5/SA>
   0.0060520

> <r_qp_glob>
   0.7714130

> <r_qp_QPpolrz>
    46.866

> <r_qp_QPlogPC16>
    14.228

> <r_qp_QPlogPoct>
    19.164

> <r_qp_QPlogPw>
     8.263

> <r_qp_QPlogPo/w>
     5.866

> <r_qp_QPlogS>
    -7.342

> <r_qp_CIQPlogS>
    -6.830

> <r_qp_QPlogHERG>
    -6.596

> <r_qp_QPPCaco>
  1697.752

> <r_qp_QPlogBB>
    -0.884

> <r_qp_QPPMDCK>
   876.631

> <r_qp_QPlogKp>
    -1.136

> <r_qp_IP(eV)>
     8.829

> <r_qp_EA(eV)>
     0.571

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     1.110

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.289

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.001399

$$$$
BNG_UY_143
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
    1.3810    0.9300   -0.1890 C   0  0  0  0  0  0
    0.2490    1.7520   -0.2250 C   0  0  0  0  0  0
    0.3390    2.8250   -0.0720 H   0  0  0  0  0  0
   -1.0040    1.1910   -0.4370 C   0  0  0  0  0  0
   -1.8760    1.8380   -0.4430 H   0  0  0  0  0  0
   -1.1170   -0.1860   -0.6140 C   0  0  0  0  0  0
   -2.3670   -0.7300   -0.7520 O   0  0  0  0  0  0
   -3.0360   -0.0340   -0.6460 H   0  0  0  0  0  0
    0.0250   -1.0160   -0.6190 C   0  0  0  0  0  0
   -0.0820   -2.3850   -0.7140 O   0  0  0  0  0  0
   -0.8900   -2.8460   -1.7960 C   0  0  0  0  0  0
   -0.4620   -3.7910   -2.1470 H   0  0  0  0  0  0
   -0.9000   -2.1530   -2.6450 H   0  0  0  0  0  0
   -1.9040   -3.0570   -1.4470 H   0  0  0  0  0  0
    1.3110   -0.4610   -0.3990 C   0  0  0  0  0  0
    2.5300   -1.1900   -0.3830 N   0  0  0  0  0  0
    2.6040   -2.4140   -1.1840 C   0  0  0  0  0  0
    2.0510   -2.3030   -2.1250 H   0  0  0  0  0  0
    2.2100   -3.2790   -0.6430 H   0  0  0  0  0  0
    3.6300   -2.6360   -1.5020 H   0  0  0  0  0  0
    3.6990   -0.7190    0.2660 C   0  0  0  0  0  0
    3.8350    0.6790    0.4140 C   0  0  0  0  0  0
    2.6950    1.5470    0.0690 C   0  0  0  0  0  0
    2.8250    2.7670    0.0400 O   0  0  0  0  0  0
    4.7540   -1.5240    0.7680 C   0  0  0  0  0  0
    5.9440   -0.9150    1.2190 C   0  0  0  0  0  0
    6.0700    0.4720    1.2770 C   0  0  0  0  0  0
    6.9880    0.9210    1.6460 H   0  0  0  0  0  0
    5.0050    1.2730    0.8980 C   0  0  0  0  0  0
    5.0870    2.3540    0.9820 H   0  0  0  0  0  0
    4.6510   -2.9700    0.9780 C   0  0  0  0  0  0
    3.6840   -3.4560    0.9540 H   0  0  0  0  0  0
    5.7560   -3.6710    1.2460 C   0  0  0  0  0  0
    5.6830   -4.7470    1.3820 H   0  0  0  0  0  0
    7.1070   -3.0190    1.3820 C   0  0  0  0  0  0
    7.9280   -3.2090    0.1010 C   0  0  0  0  0  0
    8.9100   -2.7320    0.1940 H   0  0  0  0  0  0
    7.4370   -2.7360   -0.7580 H   0  0  0  0  0  0
    8.0780   -4.2690   -0.1330 H   0  0  0  0  0  0
    7.8540   -3.6440    2.5670 C   0  0  0  0  0  0
    7.3040   -3.4880    3.5030 H   0  0  0  0  0  0
    8.8340   -3.1700    2.7050 H   0  0  0  0  0  0
    8.0100   -4.7200    2.4340 H   0  0  0  0  0  0
    7.0370   -1.6090    1.6710 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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  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
 16 17  1  0  0  0
 16 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  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 29  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 25 31  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
733

> <s_m_entry_name>
CamMedNP_druglike.740

> <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>
   337.374

> <r_qp_dipole>
     4.659

> <r_qp_SASA>
   571.567

> <r_qp_FOSA>
   264.720

> <r_qp_FISA>
    81.547

> <r_qp_PISA>
   225.300

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1027.655

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0211180

> <r_qp_ACxDN^.5/SA>
   0.0083110

> <r_qp_glob>
   0.8616470

> <r_qp_QPpolrz>
    35.840

> <r_qp_QPlogPC16>
    10.195

> <r_qp_QPlogPoct>
    15.927

> <r_qp_QPlogPw>
     8.884

> <r_qp_QPlogPo/w>
     3.454

> <r_qp_QPlogS>
    -4.665

> <r_qp_CIQPlogS>
    -5.188

> <r_qp_QPlogHERG>
    -4.845

> <r_qp_QPPCaco>
  1669.516

> <r_qp_QPlogBB>
    -0.289

> <r_qp_QPPMDCK>
   860.883

> <r_qp_QPlogKp>
    -2.037

> <r_qp_IP(eV)>
     8.224

> <r_qp_EA(eV)>
     0.593

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.421

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.445

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.067077

$$$$
JFA_UY_042B
                    3D
 Structure written by MMmdl.
 65 70  0  0  1  0            999 V2000
    1.5690    0.7990   -0.4040 C   0  0  2  0  0  0
    2.0460    1.3470    0.9910 C   0  0  0  0  0  0
    2.4560    2.3610    0.9140 H   0  0  0  0  0  0
    2.7860    0.7160    1.4820 H   0  0  0  0  0  0
    1.2140    1.3920    1.7080 H   0  0  0  0  0  0
    0.2740    1.6170   -0.5420 C   0  0  0  0  0  0
    0.4350    2.6980   -0.5640 H   0  0  0  0  0  0
   -1.0080    1.2410   -0.5670 C   0  0  0  0  0  0
   -1.8060    1.9740   -0.5720 H   0  0  0  0  0  0
   -1.4320   -0.1480   -0.5730 C   0  0  0  0  0  0
   -2.4080   -0.5700    0.0260 O   0  0  0  0  0  0
    0.3750   -1.6310   -1.0190 C   0  0  0  0  0  0
   -0.7130   -0.8160   -1.4960 O   0  0  0  0  0  0
    0.8250   -2.3900   -2.2740 C   0  0  0  0  0  0
    1.1600   -1.7200   -3.0650 H   0  0  0  0  0  0
   -0.0240   -2.9300   -2.7150 H   0  0  0  0  0  0
    1.5960   -3.1370   -2.0660 H   0  0  0  0  0  0
   -0.1840   -2.7260   -0.0690 C   0  0  0  0  0  0
   -1.0220   -3.2580   -0.5350 H   0  0  0  0  0  0
   -0.5730   -2.3000    0.8620 H   0  0  0  0  0  0
    0.5860   -3.4580    0.1980 H   0  0  0  0  0  0
    1.4660   -0.7740   -0.2500 C   0  0  1  0  0  0
    1.1240   -0.8820    0.7930 H   0  0  0  0  0  0
    2.8760   -1.4260   -0.2180 C   0  0  0  0  0  0
    2.7750   -2.5180   -0.2270 H   0  0  0  0  0  0
    3.3360   -1.2040    0.7530 H   0  0  0  0  0  0
    3.8730   -0.9990   -1.3050 C   0  0  1  0  0  0
    4.8510   -1.3980   -1.0020 H   0  0  0  0  0  0
    3.5540   -1.6880   -2.5070 O   0  0  0  0  0  0
    4.3460   -1.6150   -3.0750 H   0  0  0  0  0  0
    4.0070    0.5360   -1.5570 C   0  0  2  0  0  0
    4.8880    1.1160   -0.4110 C   0  0  0  0  0  0
    5.8900    0.6730   -0.4160 H   0  0  0  0  0  0
    4.5110    0.9080    0.5850 H   0  0  0  0  0  0
    5.0050    2.2010   -0.5140 H   0  0  0  0  0  0
    2.5900    1.2440   -1.5390 C   0  0  1  0  0  0
    2.7950    2.3110   -1.3530 H   0  0  0  0  0  0
    4.7800    0.8060   -2.8980 C   0  0  1  0  0  0
    4.1100    1.3090   -4.1880 C   0  0  1  0  0  0
    3.9040    0.1580   -5.2000 C   0  0  0  0  0  0
    4.8500   -0.3130   -5.4880 H   0  0  0  0  0  0
    3.4190    0.5090   -6.1170 H   0  0  0  0  0  0
    3.2640   -0.6300   -4.7940 H   0  0  0  0  0  0
    2.7690    1.9970   -3.9250 C   0  0  0  0  0  0
    2.2120    2.1210   -4.8620 H   0  0  0  0  0  0
    2.9160    3.0100   -3.5310 H   0  0  0  0  0  0
    1.9260    1.2170   -2.9330 C   0  0  0  0  0  0
    1.7670    0.1990   -3.2800 H   0  0  0  0  0  0
    0.9420    1.6950   -2.9200 H   0  0  0  0  0  0
    6.2600    1.1390   -3.0080 C   0  0  1  0  0  0
    6.8840    1.4270   -2.1800 H   0  0  0  0  0  0
    5.8100   -0.1960   -3.1360 O   0  0  0  0  0  0
    6.5330    1.8310   -4.3040 C   0  0  0  0  0  0
    6.9420    1.1240   -5.0340 H   0  0  0  0  0  0
    7.2560    2.6440   -4.1820 H   0  0  0  0  0  0
    5.0270    2.7930   -6.1390 C   0  0  0  0  0  0
    5.1510    2.3800   -4.7060 C   0  0  1  0  0  0
    5.0180    3.2910   -4.1000 H   0  0  0  0  0  0
    5.5820    2.2050   -7.2600 C   0  0  0  0  0  0
    6.2120    1.3400   -7.4150 H   0  0  0  0  0  0
    5.2360    2.8750   -8.3870 O   0  0  0  0  0  0
    4.4520    3.9120   -8.0020 C   0  0  0  0  0  0
    4.0930    4.5480   -8.7970 H   0  0  0  0  0  0
    4.2950    3.9110   -6.6360 C   0  0  0  0  0  0
    3.7220    4.6290   -6.0660 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 36  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  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 18  1  0  0  0
 12 22  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
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 38  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 47  1  0  0  0
 38 39  1  0  0  0
 38 50  1  0  0  0
 38 52  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 57  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 57  1  0  0  0
 56 57  1  0  0  0
 56 59  2  0  0  0
 56 64  1  0  0  0
 57 58  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 61 62  1  0  0  0
 62 63  1  0  0  0
 62 64  2  0  0  0
 64 65  1  0  0  0
M  END
> <s_m_entry_id>
734

> <s_m_entry_name>
CamMedNP_druglike.741

> <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>
   426.552

> <r_qp_dipole>
     7.227

> <r_qp_SASA>
   589.561

> <r_qp_FOSA>
   400.942

> <r_qp_FISA>
    60.004

> <r_qp_PISA>
   128.614

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1218.268

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0428760

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9356890

> <r_qp_QPpolrz>
    43.187

> <r_qp_QPlogPC16>
    11.078

> <r_qp_QPlogPoct>
    18.218

> <r_qp_QPlogPw>
     8.307

> <r_qp_QPlogPo/w>
     3.959

> <r_qp_QPlogS>
    -3.980

> <r_qp_CIQPlogS>
    -5.308

> <r_qp_QPlogHERG>
    -3.186

> <r_qp_QPPCaco>
  2672.257

> <r_qp_QPlogBB>
     0.046

> <r_qp_QPPMDCK>
  1431.379

> <r_qp_QPlogKp>
    -2.076

> <r_qp_IP(eV)>
     9.397

> <r_qp_EA(eV)>
     0.039

> <i_qp_#metab>
3

> <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>
    63.350

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
3

> <i_qp_#in56>
16

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.374461

$$$$
AN_UY_096_1
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
    1.0890    0.6250   -0.2140 C   0  0  0  0  0  0
   -0.0370    1.2540   -0.7440 C   0  0  0  0  0  0
   -0.0740    2.3380   -0.8150 H   0  0  0  0  0  0
   -1.1140    0.4960   -1.2010 C   0  0  0  0  0  0
   -2.1530    1.2100   -1.7260 O   0  0  0  0  0  0
   -1.0760   -0.8990   -1.1240 C   0  0  0  0  0  0
    0.0500   -1.5270   -0.5480 C   0  0  0  0  0  0
    0.0730   -2.9000   -0.4890 O   0  0  0  0  0  0
   -0.4300   -3.3560    0.7700 C   0  0  0  0  0  0
   -0.2670   -4.4370    0.8230 H   0  0  0  0  0  0
   -1.5070   -3.1720    0.8480 H   0  0  0  0  0  0
    0.0890   -2.8920    1.6150 H   0  0  0  0  0  0
    1.1510   -0.7660   -0.1180 C   0  0  0  0  0  0
    2.3890   -1.3650    0.4240 C   0  0  0  0  0  0
    2.5310   -2.5760    0.5380 O   0  0  0  0  0  0
    3.4740   -0.4310    0.8330 C   0  0  0  0  0  0
    4.7510   -0.8990    1.4020 C   0  0  0  0  0  0
    3.2400    0.8780    0.6910 C   0  0  0  0  0  0
    3.9410    1.6560    0.9720 H   0  0  0  0  0  0
    2.1040    1.4550    0.1890 O   0  0  0  0  0  0
    4.7620   -1.7790    2.4950 C   0  0  0  0  0  0
    3.8270   -2.1310    2.9270 H   0  0  0  0  0  0
    5.9680   -2.2240    3.0450 C   0  0  0  0  0  0
    5.9460   -2.9050    3.8900 H   0  0  0  0  0  0
    7.1700   -1.7870    2.4980 C   0  0  0  0  0  0
    8.3710   -2.1940    3.0020 O   0  0  0  0  0  0
    8.2100   -2.8060    3.7390 H   0  0  0  0  0  0
    7.1840   -0.9200    1.4120 C   0  0  0  0  0  0
    8.1300   -0.5920    0.9900 H   0  0  0  0  0  0
    5.9780   -0.4780    0.8630 C   0  0  0  0  0  0
    6.0070    0.1900    0.0050 H   0  0  0  0  0  0
   -3.3520    0.5140   -2.1250 C   0  0  0  0  0  0
   -3.6720    1.0020   -3.5430 C   0  0  0  0  0  0
   -2.8680    0.7320   -4.2390 H   0  0  0  0  0  0
   -3.7490    2.0950   -3.5720 H   0  0  0  0  0  0
   -4.6100    0.5810   -3.9220 H   0  0  0  0  0  0
   -4.4620    0.9570   -1.1640 C   0  0  0  0  0  0
   -4.5560    2.0490   -1.1530 H   0  0  0  0  0  0
   -4.2320    0.6580   -0.1350 H   0  0  0  0  0  0
   -5.4350    0.5310   -1.4360 H   0  0  0  0  0  0
   -3.2580   -0.9920   -2.1270 C   0  0  0  0  0  0
   -4.1040   -1.5520   -2.5200 H   0  0  0  0  0  0
   -2.1980   -1.6590   -1.6660 C   0  0  0  0  0  0
   -2.1570   -2.7420   -1.6870 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 13  2  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
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 21  2  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 20  1  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
 25 28  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 41  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
735

> <s_m_entry_name>
CamMedNP_druglike.743

> <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>
   350.370

> <r_qp_dipole>
     4.649

> <r_qp_SASA>
   598.689

> <r_qp_FOSA>
   224.894

> <r_qp_FISA>
    80.338

> <r_qp_PISA>
   293.457

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1066.574

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0202670

> <r_qp_ACxDN^.5/SA>
   0.0079340

> <r_qp_glob>
   0.8432530

> <r_qp_QPpolrz>
    37.407

> <r_qp_QPlogPC16>
    10.987

> <r_qp_QPlogPoct>
    16.484

> <r_qp_QPlogPw>
     9.184

> <r_qp_QPlogPo/w>
     3.780

> <r_qp_QPlogS>
    -4.978

> <r_qp_CIQPlogS>
    -5.571

> <r_qp_QPlogHERG>
    -5.468

> <r_qp_QPPCaco>
  1714.169

> <r_qp_QPlogBB>
    -0.371

> <r_qp_QPPMDCK>
   885.797

> <r_qp_QPlogKp>
    -1.678

> <r_qp_IP(eV)>
     8.840

> <r_qp_EA(eV)>
     0.667

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.476

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.363

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.077241

$$$$
LBS_UY_168_1
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
    1.2680    0.5830   -0.0250 C   0  0  0  0  0  0
    0.1140    1.3750   -0.1690 C   0  0  0  0  0  0
   -1.1270    0.7470   -0.2520 C   0  0  0  0  0  0
   -1.2210   -0.6460   -0.1940 C   0  0  0  0  0  0
   -2.2140   -1.0800   -0.2670 H   0  0  0  0  0  0
   -0.0790   -1.4420   -0.0500 C   0  0  0  0  0  0
   -0.1230   -2.8080    0.0070 O   0  0  0  0  0  0
   -1.3890   -3.4520   -0.0350 C   0  0  0  0  0  0
   -1.2180   -4.5300    0.0450 H   0  0  0  0  0  0
   -1.8940   -3.2670   -0.9890 H   0  0  0  0  0  0
   -2.0140   -3.1520    0.8120 H   0  0  0  0  0  0
    1.1800   -0.8170    0.0350 C   0  0  0  0  0  0
    0.1710    2.8310   -0.2350 C   0  0  0  0  0  0
    1.1250    3.3440   -0.1750 H   0  0  0  0  0  0
   -0.9710    3.5100   -0.3700 C   0  0  0  0  0  0
   -0.9370    4.5950   -0.4190 H   0  0  0  0  0  0
   -2.3240    2.8460   -0.4580 C   0  0  0  0  0  0
   -2.9840    3.2150   -1.7920 C   0  0  0  0  0  0
   -2.3930    2.8400   -2.6360 H   0  0  0  0  0  0
   -3.1000    4.2980   -1.9070 H   0  0  0  0  0  0
   -3.9730    2.7510   -1.8790 H   0  0  0  0  0  0
   -3.2010    3.3270    0.7040 C   0  0  0  0  0  0
   -4.1950    2.8660    0.6600 H   0  0  0  0  0  0
   -3.3270    4.4160    0.7010 H   0  0  0  0  0  0
   -2.7680    3.0340    1.6680 H   0  0  0  0  0  0
   -2.3170    1.4060   -0.3930 O   0  0  0  0  0  0
    2.4380   -1.5870    0.1920 C   0  0  0  0  0  0
    2.4570   -2.8090    0.2690 O   0  0  0  0  0  0
    3.7070   -0.8150    0.2640 C   0  0  0  0  0  0
    5.0240   -1.4650    0.3900 C   0  0  0  0  0  0
    3.6170    0.5150    0.1810 C   0  0  0  0  0  0
    4.4690    1.1840    0.2010 H   0  0  0  0  0  0
    2.4700    1.2480    0.0500 O   0  0  0  0  0  0
    5.4040   -2.4780   -0.5040 C   0  0  0  0  0  0
    4.7260   -2.7980   -1.2930 H   0  0  0  0  0  0
    6.6530   -3.0980   -0.3960 C   0  0  0  0  0  0
    6.9190   -3.8800   -1.1020 H   0  0  0  0  0  0
    7.5260   -2.7060    0.6130 C   0  0  0  0  0  0
    8.7540   -3.2830    0.7570 O   0  0  0  0  0  0
    8.8470   -3.9800    0.0870 H   0  0  0  0  0  0
    7.1680   -1.7080    1.5130 C   0  0  0  0  0  0
    7.8560   -1.4150    2.3010 H   0  0  0  0  0  0
    5.9200   -1.0900    1.4040 C   0  0  0  0  0  0
    5.6540   -0.3220    2.1260 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 12  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 27  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 22  1  0  0  0
 17 26  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
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 30 34  2  0  0  0
 30 43  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
736

> <s_m_entry_name>
CamMedNP_druglike.744

> <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>
   350.370

> <r_qp_dipole>
     4.371

> <r_qp_SASA>
   625.766

> <r_qp_FOSA>
   244.356

> <r_qp_FISA>
    88.441

> <r_qp_PISA>
   292.970

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.288

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0174920

> <r_qp_ACxDN^.5/SA>
   0.0075910

> <r_qp_glob>
   0.8196800

> <r_qp_QPpolrz>
    38.431

> <r_qp_QPlogPC16>
    11.255

> <r_qp_QPlogPoct>
    16.765

> <r_qp_QPlogPw>
     9.301

> <r_qp_QPlogPo/w>
     3.876

> <r_qp_QPlogS>
    -5.457

> <r_qp_CIQPlogS>
    -5.571

> <r_qp_QPlogHERG>
    -5.847

> <r_qp_QPPCaco>
  1436.211

> <r_qp_QPlogBB>
    -0.495

> <r_qp_QPPMDCK>
   731.618

> <r_qp_QPlogKp>
    -1.829

> <r_qp_IP(eV)>
     8.738

> <r_qp_EA(eV)>
     0.529

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.535

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.973

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.018113

$$$$
PTA_UDS_076_1
                    3D
 Structure written by MMmdl.
 39 43  0  0  1  0            999 V2000
    1.6000   -1.4470    1.1580 C   0  0  0  0  0  0
    0.2740   -1.2900    1.5630 C   0  0  0  0  0  0
    0.0210   -0.8220    2.5070 H   0  0  0  0  0  0
   -0.7080   -1.7590    0.7140 C   0  0  0  0  0  0
   -2.0520   -1.6690    0.9700 O   0  0  0  0  0  0
   -0.4150   -2.3550   -0.5050 C   0  0  0  0  0  0
    0.8920   -2.5140   -0.9330 C   0  0  0  0  0  0
    1.1150   -2.9680   -1.8940 H   0  0  0  0  0  0
    1.9120   -2.0610   -0.0890 C   0  0  0  0  0  0
   -1.6810   -2.6780   -1.2050 C   0  0  0  0  0  0
   -1.6960   -3.6910   -1.6180 H   0  0  0  0  0  0
   -1.8640   -1.9490   -2.0020 H   0  0  0  0  0  0
   -2.6680   -2.5290   -0.0310 C   0  0  2  0  0  0
   -2.8140   -3.5020    0.4600 H   0  0  0  0  0  0
   -4.0290   -2.0040   -0.4600 C   0  0  0  0  0  0
   -4.8390   -2.9350   -1.3210 C   0  0  0  0  0  0
   -5.8260   -2.5250   -1.5580 H   0  0  0  0  0  0
   -4.9930   -3.8900   -0.8070 H   0  0  0  0  0  0
   -4.3260   -3.1280   -2.2680 H   0  0  0  0  0  0
   -4.5180   -0.8060   -0.0960 C   0  0  0  0  0  0
   -3.9490   -0.1250    0.5300 H   0  0  0  0  0  0
   -5.5000   -0.4710   -0.4140 H   0  0  0  0  0  0
    3.3350   -2.2140   -0.5020 C   0  0  0  0  0  0
    3.6450   -2.7370   -1.5660 O   0  0  0  0  0  0
    4.2880   -1.7010    0.4450 C   0  0  0  0  0  0
    5.6980   -1.6160    0.5030 C   0  0  0  0  0  0
    3.8250   -1.1370    1.6040 C   0  0  0  0  0  0
    2.5770   -0.9760    2.0240 O   0  0  0  0  0  0
    6.7700   -1.9900   -0.3280 C   0  0  0  0  0  0
    6.5870   -2.4760   -1.2830 H   0  0  0  0  0  0
    8.0800   -1.7240    0.0980 C   0  0  0  0  0  0
    8.9050   -2.0150   -0.5470 H   0  0  0  0  0  0
    8.3130   -1.1000    1.3240 C   0  0  0  0  0  0
    9.5870   -0.8360    1.7470 O   0  0  0  0  0  0
   10.2140   -1.1490    1.0750 H   0  0  0  0  0  0
    7.2720   -0.7160    2.1700 C   0  0  0  0  0  0
    7.4530   -0.2320    3.1210 H   0  0  0  0  0  0
    5.9830   -0.9930    1.7210 C   0  0  0  0  0  0
    4.8280   -0.7000    2.3960 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 28  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
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 23  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
 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
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 26 29  2  0  0  0
 26 38  1  0  0  0
 27 28  1  0  0  0
 27 39  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
737

> <s_m_entry_name>
CamMedNP_druglike.745

> <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>
   334.328

> <r_qp_dipole>
     2.767

> <r_qp_SASA>
   549.088

> <r_qp_FOSA>
   174.372

> <r_qp_FISA>
    98.585

> <r_qp_PISA>
   276.131

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   972.471

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0078750

> <r_qp_ACxDN^.5/SA>
   0.0081950

> <r_qp_glob>
   0.8645180

> <r_qp_QPpolrz>
    34.117

> <r_qp_QPlogPC16>
    10.160

> <r_qp_QPlogPoct>
    15.167

> <r_qp_QPlogPw>
     9.045

> <r_qp_QPlogPo/w>
     3.153

> <r_qp_QPlogS>
    -4.358

> <r_qp_CIQPlogS>
    -5.279

> <r_qp_QPlogHERG>
    -5.041

> <r_qp_QPPCaco>
  1150.858

> <r_qp_QPlogBB>
    -0.436

> <r_qp_QPPMDCK>
   575.847

> <r_qp_QPlogKp>
    -2.172

> <r_qp_IP(eV)>
     8.684

> <r_qp_EA(eV)>
     0.641

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.323

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.739

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.09869

$$$$
ZTF_UY_009_1
                    3D
 Structure written by MMmdl.
 59 61  0  0  1  0            999 V2000
    0.1240    0.4530    0.6090 C   0  0  0  0  0  0
    0.8100    1.2620    0.8470 H   0  0  0  0  0  0
   -1.2150    0.7420    0.3230 C   0  0  0  0  0  0
   -1.5320    2.0720    0.3800 O   0  0  0  0  0  0
   -2.0920   -0.3020    0.0150 C   0  0  0  0  0  0
   -3.1380   -0.1250   -0.2140 H   0  0  0  0  0  0
   -1.6320   -1.6230   -0.0040 C   0  0  0  0  0  0
   -2.3210   -2.4300   -0.2430 H   0  0  0  0  0  0
   -0.2940   -1.8990    0.2850 C   0  0  0  0  0  0
    0.5820   -0.8640    0.5890 C   0  0  0  0  0  0
    0.2080   -3.2790    0.2740 C   0  0  0  0  0  0
   -0.5430   -4.2120    0.0110 O   0  0  0  0  0  0
    1.6450   -3.4730    0.6000 C   0  0  0  0  0  0
    2.2810   -4.8020    0.6100 C   0  0  0  0  0  0
    2.3610   -2.3710    0.8630 C   0  0  0  0  0  0
    3.4200   -2.3760    1.0930 H   0  0  0  0  0  0
    1.9040   -1.0750    0.8780 O   0  0  0  0  0  0
    2.1410   -5.6640   -0.4840 C   0  0  0  0  0  0
    1.5580   -5.3680   -1.3530 H   0  0  0  0  0  0
    2.7470   -6.9240   -0.4760 C   0  0  0  0  0  0
    2.6270   -7.5810   -1.3340 H   0  0  0  0  0  0
    3.4990   -7.3480    0.6220 C   0  0  0  0  0  0
    3.6390   -6.4990    1.7180 C   0  0  0  0  0  0
    4.2080   -6.7860    2.5960 H   0  0  0  0  0  0
    4.8070   -9.0810    1.5920 C   0  0  0  0  0  0
    4.0360   -8.6010    0.4990 O   0  0  0  0  0  0
    5.6880   -8.4520    1.7620 H   0  0  0  0  0  0
    4.1990   -9.1630    2.4990 H   0  0  0  0  0  0
    5.1600  -10.0850    1.3370 H   0  0  0  0  0  0
    3.0320   -5.2360    1.7120 C   0  0  0  0  0  0
    3.1480   -4.5990    2.5880 H   0  0  0  0  0  0
   -2.8840    2.4390    0.0900 C   0  0  0  0  0  0
   -2.9860    3.9260    0.2740 C   0  0  0  0  0  0
   -2.5530    4.2750    1.2110 H   0  0  0  0  0  0
   -3.5160    4.8390   -0.5650 C   0  0  0  0  0  0
   -3.4980    6.3120   -0.1960 C   0  0  0  0  0  0
   -3.2420    6.4320    0.8660 H   0  0  0  0  0  0
   -4.5120    6.7210   -0.3030 H   0  0  0  0  0  0
   -2.5120    7.1180   -1.0480 C   0  0  0  0  0  0
   -2.4220    8.5450   -0.5790 C   0  0  0  0  0  0
   -1.8670    8.6680    0.3510 H   0  0  0  0  0  0
   -2.9230    9.6490   -1.1710 C   0  0  0  0  0  0
   -2.6850   11.0060   -0.5570 C   0  0  0  0  0  0
   -2.2060   11.6710   -1.2840 H   0  0  0  0  0  0
   -2.0320   10.9570    0.3210 H   0  0  0  0  0  0
   -3.6300   11.4590   -0.2400 H   0  0  0  0  0  0
   -3.7190    9.6640   -2.4480 C   0  0  0  0  0  0
   -4.9590   10.3220   -2.2190 O   0  0  0  0  0  0
   -5.4020   10.3970   -3.0810 H   0  0  0  0  0  0
   -3.9430    8.6660   -2.8310 H   0  0  0  0  0  0
   -3.1700   10.2130   -3.2210 H   0  0  0  0  0  0
   -2.7810    7.0580   -2.1070 H   0  0  0  0  0  0
   -1.5090    6.6770   -0.9720 H   0  0  0  0  0  0
   -4.1800    4.5150   -1.8760 C   0  0  0  0  0  0
   -5.1370    5.0410   -1.9570 H   0  0  0  0  0  0
   -4.4000    3.4510   -1.9960 H   0  0  0  0  0  0
   -3.5450    4.8240   -2.7120 H   0  0  0  0  0  0
   -3.5630    1.9580    0.8040 H   0  0  0  0  0  0
   -3.1300    2.1340   -0.9300 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
  4 32  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  2  0  0  0
  9 11  1  0  0  0
 10 17  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 18  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 17  1  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
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 30  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 25 29  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 54  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 52  1  0  0  0
 39 53  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 47 51  1  0  0  0
 48 49  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
738

> <s_m_entry_name>
CamMedNP_druglike.746

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   420.504

> <r_qp_dipole>
     3.469

> <r_qp_SASA>
   788.365

> <r_qp_FOSA>
   392.542

> <r_qp_FISA>
    85.751

> <r_qp_PISA>
   310.071

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1405.446

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0085600

> <r_qp_ACxDN^.5/SA>
   0.0072300

> <r_qp_glob>
   0.7696870

> <r_qp_QPpolrz>
    46.632

> <r_qp_QPlogPC16>
    14.484

> <r_qp_QPlogPoct>
    19.675

> <r_qp_QPlogPw>
     9.182

> <r_qp_QPlogPo/w>
     5.479

> <r_qp_QPlogS>
    -6.865

> <r_qp_CIQPlogS>
    -6.445

> <r_qp_QPlogHERG>
    -6.737

> <r_qp_QPPCaco>
  1523.077

> <r_qp_QPlogBB>
    -1.004

> <r_qp_QPPMDCK>
   779.562

> <r_qp_QPlogKp>
    -1.048

> <r_qp_IP(eV)>
     8.841

> <r_qp_EA(eV)>
     0.506

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.877

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.359

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.00514

$$$$
JFA_UY_042_1
                    3D
 Structure written by MMmdl.
 65 69  0  0  1  0            999 V2000
    1.3940    0.9730   -0.9250 C   0  0  2  0  0  0
    1.7990    1.9980    0.2000 C   0  0  0  0  0  0
    2.1520    2.9490   -0.2160 H   0  0  0  0  0  0
    2.5620    1.6240    0.8820 H   0  0  0  0  0  0
    0.9450    2.2330    0.8520 H   0  0  0  0  0  0
    0.0840    1.6380   -1.3810 C   0  0  0  0  0  0
    0.2160    2.6060   -1.8720 H   0  0  0  0  0  0
   -1.1840    1.2670   -1.1860 C   0  0  0  0  0  0
   -2.0190    1.8930   -1.4720 H   0  0  0  0  0  0
   -1.4990    0.0100   -0.5330 C   0  0  0  0  0  0
   -2.2820   -0.1190    0.3910 O   0  0  0  0  0  0
    0.2850   -1.5500   -0.6440 C   0  0  0  0  0  0
   -0.8980   -0.9740   -1.2280 O   0  0  0  0  0  0
    0.7270   -2.5650   -1.7000 C   0  0  0  0  0  0
    0.9610   -2.0810   -2.6470 H   0  0  0  0  0  0
   -0.0960   -3.2520   -1.9370 H   0  0  0  0  0  0
    1.5620   -3.1850   -1.3660 H   0  0  0  0  0  0
   -0.1360   -2.3850    0.5930 C   0  0  0  0  0  0
   -0.9670   -3.0570    0.3450 H   0  0  0  0  0  0
   -0.4920   -1.7500    1.4100 H   0  0  0  0  0  0
    0.6910   -2.9900    0.9780 H   0  0  0  0  0  0
    1.3400   -0.4430   -0.2210 C   0  0  1  0  0  0
    0.9740   -0.1900    0.7880 H   0  0  0  0  0  0
    2.7680   -0.9900    0.0620 C   0  0  0  0  0  0
    2.7000   -2.0230    0.4230 H   0  0  0  0  0  0
    3.1800   -0.4290    0.9100 H   0  0  0  0  0  0
    3.8010   -0.9210   -1.0740 C   0  0  1  0  0  0
    4.7820   -1.0870   -0.6100 H   0  0  0  0  0  0
    3.6310   -2.0710   -1.8950 O   0  0  0  0  0  0
    3.0000   -1.8750   -2.6000 H   0  0  0  0  0  0
    3.8760    0.4270   -1.8760 C   0  0  2  0  0  0
    4.7000    1.4170   -0.9930 C   0  0  0  0  0  0
    5.7310    1.0810   -0.8420 H   0  0  0  0  0  0
    4.3130    1.5090    0.0180 H   0  0  0  0  0  0
    4.7340    2.4200   -1.4260 H   0  0  0  0  0  0
    2.4440    1.0450   -2.1100 C   0  0  1  0  0  0
    2.6150    2.1250   -2.2470 H   0  0  0  0  0  0
    4.6270    0.1770   -3.2660 C   0  0  1  0  0  0
    4.5890   -0.8820   -3.5360 H   0  0  0  0  0  0
    4.1740    0.9780   -4.5340 C   0  0  1  0  0  0
    4.5100    0.1300   -5.7960 C   0  0  0  0  0  0
    5.5740   -0.1180   -5.8660 H   0  0  0  0  0  0
    4.2280    0.6480   -6.7180 H   0  0  0  0  0  0
    3.9580   -0.8170   -5.7800 H   0  0  0  0  0  0
    2.6630    1.2800   -4.5810 C   0  0  0  0  0  0
    2.2270    0.9840   -5.5440 H   0  0  0  0  0  0
    2.4790    2.3590   -4.5100 H   0  0  0  0  0  0
    1.8850    0.5840   -3.4710 C   0  0  0  0  0  0
    1.9500   -0.4950   -3.6010 H   0  0  0  0  0  0
    0.8310    0.8450   -3.6020 H   0  0  0  0  0  0
    6.1060    0.5310   -3.2300 C   0  0  0  0  0  0
    6.9470   -0.1240   -2.6260 O   0  0  0  0  0  0
    6.4350    1.7680   -4.0260 C   0  0  0  0  0  0
    7.0740    1.4830   -4.8660 H   0  0  0  0  0  0
    6.9480    2.5030   -3.3990 H   0  0  0  0  0  0
    5.0530    3.1510   -5.6600 C   0  0  0  0  0  0
    5.0460    2.2640   -4.4500 C   0  0  1  0  0  0
    4.6600    2.8770   -3.6230 H   0  0  0  0  0  0
    5.8220    3.0560   -6.8040 C   0  0  0  0  0  0
    6.5780    2.3600   -7.1400 H   0  0  0  0  0  0
    5.5430    4.0630   -7.6700 O   0  0  0  0  0  0
    4.5860    4.8260   -7.0880 C   0  0  0  0  0  0
    4.2540    5.6800   -7.6610 H   0  0  0  0  0  0
    4.2510    4.3150   -5.8560 C   0  0  0  0  0  0
    3.5180    4.7310   -5.1780 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 36  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  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 18  1  0  0  0
 12 22  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
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 38  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 48  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 51  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 57  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 51 52  2  0  0  0
 51 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 57  1  0  0  0
 56 57  1  0  0  0
 56 59  2  0  0  0
 56 64  1  0  0  0
 57 58  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 61 62  1  0  0  0
 62 63  1  0  0  0
 62 64  2  0  0  0
 64 65  1  0  0  0
M  END
> <s_m_entry_id>
739

> <s_m_entry_name>
CamMedNP_druglike.747

> <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>
   426.552

> <r_qp_dipole>
     5.137

> <r_qp_SASA>
   598.508

> <r_qp_FOSA>
   369.678

> <r_qp_FISA>
   101.637

> <r_qp_PISA>
   127.194

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1215.000

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.200

> <r_qp_dip^2/V>
   0.0217230

> <r_qp_ACxDN^.5/SA>
   0.0120300

> <r_qp_glob>
   0.9200530

> <r_qp_QPpolrz>
    43.043

> <r_qp_QPlogPC16>
    11.502

> <r_qp_QPlogPoct>
    20.024

> <r_qp_QPlogPw>
    11.052

> <r_qp_QPlogPo/w>
     3.395

> <r_qp_QPlogS>
    -4.427

> <r_qp_CIQPlogS>
    -5.237

> <r_qp_QPlogHERG>
    -3.432

> <r_qp_QPPCaco>
  1076.661

> <r_qp_QPlogBB>
    -0.297

> <r_qp_QPPMDCK>
   535.826

> <r_qp_QPlogKp>
    -2.849

> <r_qp_IP(eV)>
     9.542

> <r_qp_EA(eV)>
     0.113

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.514

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.038

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.022608

$$$$
AYI_GOD_UB_013
                    3D
 Structure written by MMmdl.
 58 61  0  0  1  0            999 V2000
    1.3290    0.4540    0.1880 C   0  0  2  0  0  0
    1.9810    0.6270    1.6020 C   0  0  0  0  0  0
    2.8550   -0.0040    1.7600 H   0  0  0  0  0  0
    1.2650    0.3820    2.3960 H   0  0  0  0  0  0
    2.2900    1.6620    1.7850 H   0  0  0  0  0  0
    0.2540    1.5840    0.1240 C   0  0  0  0  0  0
    0.7240    2.5580   -0.0510 H   0  0  0  0  0  0
   -0.2340    1.6770    1.1040 H   0  0  0  0  0  0
   -0.8360    1.3830   -0.9180 C   0  0  0  0  0  0
   -0.4270    1.4670   -1.9290 H   0  0  0  0  0  0
   -1.5610    2.2000   -0.8080 H   0  0  0  0  0  0
   -1.5510    0.0530   -0.7140 C   0  0  2  0  0  0
   -2.3580   -0.0270   -1.4530 H   0  0  0  0  0  0
   -2.1700    0.0940    0.5740 O   0  0  0  0  0  0
   -2.8540   -0.5960    0.5960 H   0  0  0  0  0  0
   -0.5820   -1.1560   -0.8310 C   0  0  0  0  0  0
   -0.1920   -1.3180   -2.3150 C   0  0  0  0  0  0
    0.3430   -0.4530   -2.7070 H   0  0  0  0  0  0
   -1.0880   -1.4380   -2.9370 H   0  0  0  0  0  0
    0.4200   -2.2080   -2.4850 H   0  0  0  0  0  0
   -1.3550   -2.4470   -0.4400 C   0  0  0  0  0  0
   -1.5920   -2.4720    0.6290 H   0  0  0  0  0  0
   -0.7860   -3.3540   -0.6670 H   0  0  0  0  0  0
   -2.3010   -2.5180   -0.9910 H   0  0  0  0  0  0
    0.6500   -0.9710    0.1490 C   0  0  1  0  0  0
    0.1880   -1.0850    1.1430 H   0  0  0  0  0  0
    1.6850   -2.1280    0.0770 C   0  0  0  0  0  0
    1.3560   -2.9050   -0.6190 H   0  0  0  0  0  0
    1.7250   -2.6300    1.0540 H   0  0  0  0  0  0
    3.1090   -1.7350   -0.3050 C   0  0  0  0  0  0
    3.6260   -2.6300   -0.6760 H   0  0  0  0  0  0
    3.6870   -1.4250    0.5690 H   0  0  0  0  0  0
    3.1200   -0.6470   -1.3310 C   0  0  2  0  0  0
    2.4010    0.6590   -0.9750 C   0  0  2  0  0  0
    1.8550    0.9840   -1.8690 H   0  0  0  0  0  0
    3.4150    1.7920   -0.6230 C   0  0  0  0  0  0
    4.1230    1.4190    0.1240 H   0  0  0  0  0  0
    2.8830    2.6310   -0.1620 H   0  0  0  0  0  0
    5.4590    2.6950   -1.8390 C   0  0  0  0  0  0
    3.5070    2.6270   -2.6530 H   0  0  0  0  0  0
    5.8900    3.3410   -3.1230 C   0  0  0  0  0  0
    7.0070    4.0850   -2.9020 O   0  0  0  0  0  0
    7.5130    4.7490   -4.0610 C   0  0  0  0  0  0
    8.4140    5.2970   -3.7720 H   0  0  0  0  0  0
    6.7780    5.4640   -4.4430 H   0  0  0  0  0  0
    7.7830    4.0210   -4.8330 H   0  0  0  0  0  0
    2.7870   -1.1400   -2.6450 O   0  0  0  0  0  0
    4.1370   -0.7320   -2.4680 C   0  0  0  0  0  0
    4.4440    0.1380   -3.0290 H   0  0  0  0  0  0
    4.8950   -1.5060   -2.4320 H   0  0  0  0  0  0
    4.1420    2.3960   -1.7960 C   0  0  0  0  0  0
    6.4130    2.4940   -0.7300 C   0  0  1  0  0  0
    6.3060    3.2240    0.0660 H   0  0  0  0  0  0
    5.3080    3.2280   -4.1940 O   0  0  0  0  0  0
    6.8050    1.0880   -0.3330 C   0  0  0  0  0  0
    6.4720    0.2480   -0.9280 H   0  0  0  0  0  0
    6.9210    0.8710    0.7220 H   0  0  0  0  0  0
    7.7430    1.9800   -0.9330 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 34  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 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 25  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  1  0  0  0
 25 27  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
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 47  1  0  0  0
 33 48  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 51  1  0  0  0
 39 41  1  0  0  0
 39 51  2  0  0  0
 39 52  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 54  2  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 52 53  1  0  0  0
 52 55  1  0  0  0
 52 58  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
M  END
> <s_m_entry_id>
740

> <s_m_entry_name>
CamMedNP_druglike.748

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   364.481

> <r_qp_dipole>
     4.161

> <r_qp_SASA>
   572.314

> <r_qp_FOSA>
   492.916

> <r_qp_FISA>
    75.053

> <r_qp_PISA>
     4.345

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1125.878

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.700

> <r_qp_dip^2/V>
   0.0153820

> <r_qp_ACxDN^.5/SA>
   0.0134540

> <r_qp_glob>
   0.9145170

> <r_qp_QPpolrz>
    35.735

> <r_qp_QPlogPC16>
     9.672

> <r_qp_QPlogPoct>
    17.121

> <r_qp_QPlogPw>
     9.583

> <r_qp_QPlogPo/w>
     2.673

> <r_qp_QPlogS>
    -3.160

> <r_qp_CIQPlogS>
    -3.251

> <r_qp_QPlogHERG>
    -2.936

> <r_qp_QPPCaco>
  1923.859

> <r_qp_QPlogBB>
    -0.336

> <r_qp_QPPMDCK>
  1003.477

> <r_qp_QPlogKp>
    -2.407

> <r_qp_IP(eV)>
    10.368

> <r_qp_EA(eV)>
     0.251

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.013

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.757

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
6

> <i_qp_#in56>
9

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.986738

$$$$
LBS_UY_138
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.8570    0.7250    0.3990 C   0  0  0  0  0  0
    1.0640    1.7550   -0.1140 C   0  0  0  0  0  0
    1.5380    2.7040   -0.3440 H   0  0  0  0  0  0
   -0.3040    1.5460   -0.3200 C   0  0  0  0  0  0
   -1.1900    2.4650   -0.8140 O   0  0  0  0  0  0
   -0.6730    3.7460   -1.1530 C   0  0  0  0  0  0
   -1.5020    4.3520   -1.5300 H   0  0  0  0  0  0
    0.0740    3.6720   -1.9500 H   0  0  0  0  0  0
   -0.2640    4.2520   -0.2720 H   0  0  0  0  0  0
   -0.8680    0.3030   -0.0080 C   0  0  0  0  0  0
   -1.9300    0.1340   -0.1650 H   0  0  0  0  0  0
   -0.0740   -0.7180    0.5020 C   0  0  0  0  0  0
   -0.6720   -1.9160    0.7920 O   0  0  0  0  0  0
    0.0280   -2.5190    1.1410 H   0  0  0  0  0  0
    1.2880   -0.5040    0.7050 C   0  0  0  0  0  0
    2.1410   -1.5600    1.2400 C   0  0  0  0  0  0
    1.6590   -2.6540    1.5170 O   0  0  0  0  0  0
    3.5620   -1.2460    1.4200 C   0  0  0  0  0  0
    4.1900   -2.0260    1.8320 H   0  0  0  0  0  0
    4.0030   -0.0260    1.0840 C   0  0  0  0  0  0
    5.4180    0.3630    1.2500 C   0  0  0  0  0  0
    3.1930    0.9850    0.5820 O   0  0  0  0  0  0
    6.4690   -0.4930    0.8880 C   0  0  0  0  0  0
    6.2650   -1.4760    0.4700 H   0  0  0  0  0  0
    7.8070   -0.0980    1.0360 C   0  0  0  0  0  0
    8.5800   -0.8000    0.7380 H   0  0  0  0  0  0
    8.1160    1.1630    1.5460 C   0  0  0  0  0  0
    9.3720    1.6700    1.7380 O   0  0  0  0  0  0
   10.4680    0.8280    1.3990 C   0  0  0  0  0  0
   11.3900    1.3760    1.6160 H   0  0  0  0  0  0
   10.4660    0.5910    0.3300 H   0  0  0  0  0  0
   10.4690   -0.0820    2.0070 H   0  0  0  0  0  0
    7.0760    2.0230    1.9010 C   0  0  0  0  0  0
    7.3040    3.0100    2.2960 H   0  0  0  0  0  0
    5.7410    1.6310    1.7520 C   0  0  0  0  0  0
    4.9560    2.3280    2.0410 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  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 15  2  0  0  0
 13 14  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
 20 22  1  0  0  0
 21 23  2  0  0  0
 21 35  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
 27 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
M  END
> <s_m_entry_id>
741

> <s_m_entry_name>
CamMedNP_druglike.749

> <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>
   298.295

> <r_qp_dipole>
     7.021

> <r_qp_SASA>
   541.373

> <r_qp_FOSA>
   185.485

> <r_qp_FISA>
    90.471

> <r_qp_PISA>
   265.418

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   924.495

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0533220

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8477570

> <r_qp_QPpolrz>
    31.453

> <r_qp_QPlogPC16>
     9.268

> <r_qp_QPlogPoct>
    12.842

> <r_qp_QPlogPw>
     6.475

> <r_qp_QPlogPo/w>
     3.185

> <r_qp_QPlogS>
    -4.024

> <r_qp_CIQPlogS>
    -4.627

> <r_qp_QPlogHERG>
    -5.261

> <r_qp_QPPCaco>
  1373.926

> <r_qp_QPlogBB>
    -0.457

> <r_qp_QPPMDCK>
   697.384

> <r_qp_QPlogKp>
    -1.964

> <r_qp_IP(eV)>
     9.183

> <r_qp_EA(eV)>
     0.835

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.171

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.259

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.30652

$$$$
OTH_UD_XX26
                    3D
 Structure written by MMmdl.
 39 43  0  0  1  0            999 V2000
    1.2450    0.4990    0.0760 C   0  0  0  0  0  0
   -0.0270    1.0720    0.2720 C   0  0  0  0  0  0
   -0.1370    2.1470    0.3860 H   0  0  0  0  0  0
   -1.1540    0.2420    0.3210 C   0  0  0  0  0  0
   -2.1380    0.6810    0.4740 H   0  0  0  0  0  0
   -1.0290   -1.1380    0.1750 C   0  0  0  0  0  0
   -1.9170   -1.7650    0.2160 H   0  0  0  0  0  0
    0.2230   -1.7300   -0.0250 C   0  0  0  0  0  0
    0.3190   -2.8050   -0.1410 H   0  0  0  0  0  0
    1.3410   -0.8880   -0.0700 C   0  0  0  0  0  0
    2.6720   -1.1920   -0.2610 N   0  0  0  0  0  0
    3.0470   -2.1180   -0.4100 H   0  0  0  0  0  0
    3.4240   -0.0500   -0.2200 C   0  0  0  0  0  0
    4.8470    0.0690   -0.3780 C   0  0  0  0  0  0
    2.5660    1.0130   -0.0280 C   0  0  0  0  0  0
    3.0920    2.4010    0.0080 C   0  0  0  0  0  0
    3.0500    2.8180   -1.0060 H   0  0  0  0  0  0
    2.4870    3.0420    0.6570 H   0  0  0  0  0  0
    4.5520    2.3900    0.4950 C   0  0  0  0  0  0
    5.0080    3.3700    0.3130 H   0  0  0  0  0  0
    4.5690    2.2270    1.5810 H   0  0  0  0  0  0
    5.5280   -0.9490   -0.7930 N   0  0  0  0  0  0
    6.9070   -0.7800   -0.9820 C   0  0  0  0  0  0
    7.5520    0.4320   -0.7470 C   0  0  0  0  0  0
    6.7510    1.5650   -0.2580 C   0  0  0  0  0  0
    7.3030    2.6350   -0.0170 O   0  0  0  0  0  0
    5.3930    1.3180   -0.0800 N   0  0  0  0  0  0
    7.6630   -1.8660   -1.4360 C   0  0  0  0  0  0
    7.1680   -2.8150   -1.6250 H   0  0  0  0  0  0
    9.0410   -1.7490   -1.6530 C   0  0  0  0  0  0
    9.6480   -2.8920   -2.0970 O   0  0  0  0  0  0
   11.0480   -2.8290   -2.3390 C   0  0  0  0  0  0
   11.3720   -3.8150   -2.6870 H   0  0  0  0  0  0
   11.5980   -2.6040   -1.4190 H   0  0  0  0  0  0
   11.2800   -2.1050   -3.1270 H   0  0  0  0  0  0
    9.6710   -0.5270   -1.4120 C   0  0  0  0  0  0
   10.7360   -0.3900   -1.5650 H   0  0  0  0  0  0
    8.9270    0.5660   -0.9580 C   0  0  0  0  0  0
    9.4250    1.5140   -0.7700 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  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 22  2  0  0  0
 14 27  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 27  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
742

> <s_m_entry_name>
CamMedNP_druglike.750

> <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>
   317.346

> <r_qp_dipole>
     2.504

> <r_qp_SASA>
   562.392

> <r_qp_FOSA>
   177.794

> <r_qp_FISA>
    76.711

> <r_qp_PISA>
   307.888

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   974.742

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0064340

> <r_qp_ACxDN^.5/SA>
   0.0084460

> <r_qp_glob>
   0.8453810

> <r_qp_QPpolrz>
    35.153

> <r_qp_QPlogPC16>
    10.183

> <r_qp_QPlogPoct>
    15.560

> <r_qp_QPlogPw>
     9.611

> <r_qp_QPlogPo/w>
     3.049

> <r_qp_QPlogS>
    -4.394

> <r_qp_CIQPlogS>
    -4.899

> <r_qp_QPlogHERG>
    -5.502

> <r_qp_QPPCaco>
  1855.469

> <r_qp_QPlogBB>
    -0.212

> <r_qp_QPPMDCK>
   964.977

> <r_qp_QPlogKp>
    -1.753

> <r_qp_IP(eV)>
     8.414

> <r_qp_EA(eV)>
     0.979

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.316

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.338

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.120661

$$$$
ETS_UY_021
                    3D
 Structure written by MMmdl.
 30 34  0  0  1  0            999 V2000
    1.0800    0.6580   -0.3820 C   0  0  0  0  0  0
   -0.1000    1.3460   -0.2280 C   0  0  0  0  0  0
   -0.1750    2.4160   -0.3730 H   0  0  0  0  0  0
   -1.1900    0.5660    0.1260 C   0  0  0  0  0  0
   -2.4480    1.0490    0.3280 O   0  0  0  0  0  0
   -1.1160   -0.8160    0.3180 C   0  0  0  0  0  0
   -2.3320   -1.3330    0.6600 O   0  0  0  0  0  0
   -3.1610   -0.1550    0.6640 C   0  0  0  0  0  0
   -3.9720   -0.2960   -0.0600 H   0  0  0  0  0  0
   -3.5980   -0.0380    1.6620 H   0  0  0  0  0  0
    0.0840   -1.5450    0.1660 C   0  0  0  0  0  0
    1.1480   -0.7170   -0.1910 C   0  0  0  0  0  0
    2.4280   -1.1460   -0.4060 C   0  0  0  0  0  0
    3.1840   -0.0300   -0.7380 N   0  0  0  0  0  0
    4.5400   -0.1170   -1.0220 O   0  0  0  0  0  0
    4.7600    0.8150   -1.2110 H   0  0  0  0  0  0
    2.4300    1.1130   -0.7460 C   0  0  0  0  0  0
    2.7650    2.2590   -0.9900 O   0  0  0  0  0  0
    0.4010   -2.9450    0.3060 C   0  0  0  0  0  0
    1.7510   -3.3870    0.0780 C   0  0  0  0  0  0
    2.7640   -2.4730   -0.2800 C   0  0  0  0  0  0
    3.7870   -2.7940   -0.4560 H   0  0  0  0  0  0
   -0.5550   -3.9190    0.6610 C   0  0  0  0  0  0
   -1.5900   -3.6390    0.8450 H   0  0  0  0  0  0
   -0.2140   -5.2670    0.7890 C   0  0  0  0  0  0
   -0.9750   -5.9940    1.0630 H   0  0  0  0  0  0
    1.0930   -5.6800    0.5650 C   0  0  0  0  0  0
    1.3560   -6.7290    0.6650 H   0  0  0  0  0  0
    2.0680   -4.7470    0.2130 C   0  0  0  0  0  0
    3.0840   -5.0980    0.0430 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 21  2  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
743

> <s_m_entry_name>
CamMedNP_druglike.751

> <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>
0

> <r_qp_mol_MW>
   279.251

> <r_qp_dipole>
     3.892

> <r_qp_SASA>
   464.033

> <r_qp_FOSA>
    70.787

> <r_qp_FISA>
   113.060

> <r_qp_PISA>
   280.185

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   787.078

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0192500

> <r_qp_ACxDN^.5/SA>
   0.0122840

> <r_qp_glob>
   0.8884400

> <r_qp_QPpolrz>
    27.379

> <r_qp_QPlogPC16>
     8.610

> <r_qp_QPlogPoct>
    13.745

> <r_qp_QPlogPw>
    10.369

> <r_qp_QPlogPo/w>
     1.445

> <r_qp_QPlogS>
    -2.690

> <r_qp_CIQPlogS>
    -3.728

> <r_qp_QPlogHERG>
    -4.673

> <r_qp_QPPCaco>
   838.975

> <r_qp_QPlogBB>
    -0.452

> <r_qp_QPPMDCK>
   409.196

> <r_qp_QPlogKp>
    -2.520

> <r_qp_IP(eV)>
     8.396

> <r_qp_EA(eV)>
     1.451

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.316

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.734

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.461

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
1.722821

$$$$
ETS_UY_017
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    1.3160    0.6630   -0.1570 C   0  0  0  0  0  0
    0.1660    1.4140   -0.1380 C   0  0  0  0  0  0
    0.2330    2.4920   -0.2230 H   0  0  0  0  0  0
   -1.0460    0.7250   -0.0050 C   0  0  0  0  0  0
   -2.2760    1.3360    0.0540 O   0  0  0  0  0  0
   -2.3080    2.7570    0.0220 C   0  0  0  0  0  0
   -3.3530    3.0690    0.1020 H   0  0  0  0  0  0
   -1.9190    3.1390   -0.9270 H   0  0  0  0  0  0
   -1.7670    3.1840    0.8740 H   0  0  0  0  0  0
   -1.0580   -0.7050    0.0860 C   0  0  0  0  0  0
   -2.2710   -1.3480    0.2090 O   0  0  0  0  0  0
   -2.9010   -1.4710   -1.0690 C   0  0  0  0  0  0
   -3.7570   -2.1420   -0.9540 H   0  0  0  0  0  0
   -2.2240   -1.9110   -1.8100 H   0  0  0  0  0  0
   -3.2770   -0.5070   -1.4240 H   0  0  0  0  0  0
    0.1450   -1.4930    0.1090 C   0  0  0  0  0  0
    1.2890   -0.7130   -0.0350 C   0  0  0  0  0  0
    2.5710   -1.1920   -0.0730 C   0  0  0  0  0  0
    3.4180   -0.1020   -0.2240 N   0  0  0  0  0  0
    4.7960   -0.2440   -0.3000 O   0  0  0  0  0  0
    5.0840    0.6840   -0.3920 H   0  0  0  0  0  0
    2.7230    1.0730   -0.2830 C   0  0  0  0  0  0
    3.1350    2.2130   -0.4090 O   0  0  0  0  0  0
    0.3960   -2.9190    0.2460 C   0  0  0  0  0  0
    1.7500   -3.4110    0.1960 C   0  0  0  0  0  0
    2.8370   -2.5340    0.0330 C   0  0  0  0  0  0
    3.8620   -2.8900   -0.0020 H   0  0  0  0  0  0
   -0.6220   -3.8790    0.4390 C   0  0  0  0  0  0
   -1.6630   -3.5810    0.5120 H   0  0  0  0  0  0
   -0.3440   -5.2440    0.5590 C   0  0  0  0  0  0
   -1.1560   -5.9510    0.7060 H   0  0  0  0  0  0
    0.9660   -5.6960    0.4950 C   0  0  0  0  0  0
    1.1820   -6.7560    0.5890 H   0  0  0  0  0  0
    2.0040   -4.7850    0.3170 C   0  0  0  0  0  0
    3.0240   -5.1650    0.2780 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  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 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  2  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 26  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 34  1  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
744

> <s_m_entry_name>
CamMedNP_druglike.752

> <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>
   295.294

> <r_qp_dipole>
     2.727

> <r_qp_SASA>
   505.807

> <r_qp_FOSA>
   165.798

> <r_qp_FISA>
   112.676

> <r_qp_PISA>
   227.333

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   880.206

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0084470

> <r_qp_ACxDN^.5/SA>
   0.0112690

> <r_qp_glob>
   0.8781530

> <r_qp_QPpolrz>
    29.317

> <r_qp_QPlogPC16>
     9.089

> <r_qp_QPlogPoct>
    14.115

> <r_qp_QPlogPw>
     9.666

> <r_qp_QPlogPo/w>
     1.948

> <r_qp_QPlogS>
    -3.069

> <r_qp_CIQPlogS>
    -3.927

> <r_qp_QPlogHERG>
    -4.588

> <r_qp_QPPCaco>
   846.049

> <r_qp_QPlogBB>
    -0.591

> <r_qp_QPPMDCK>
   412.927

> <r_qp_QPlogKp>
    -2.507

> <r_qp_IP(eV)>
     8.323

> <r_qp_EA(eV)>
     1.405

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.175

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.747

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.871

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.810622

$$$$
ETS_UY_062_1
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.4880    0.5590   -0.0820 C   0  0  0  0  0  0
    0.2130    1.1360   -0.0920 C   0  0  0  0  0  0
    0.1430    2.2000    0.1120 H   0  0  0  0  0  0
   -0.9140    0.3720   -0.4060 C   0  0  0  0  0  0
   -2.1820    0.8800   -0.5100 O   0  0  0  0  0  0
   -0.7470   -0.9960   -0.6830 C   0  0  0  0  0  0
   -1.7850   -1.8040   -1.0880 O   0  0  0  0  0  0
   -2.8620   -1.8490   -0.1520 C   0  0  0  0  0  0
   -3.6450   -1.1430   -0.4430 H   0  0  0  0  0  0
   -2.5390   -1.6670    0.8800 H   0  0  0  0  0  0
   -3.2930   -2.8540   -0.1930 H   0  0  0  0  0  0
    0.5370   -1.5730   -0.6480 C   0  0  0  0  0  0
    0.7290   -2.8840   -1.0180 O   0  0  0  0  0  0
    0.2550   -3.7800   -0.0120 C   0  0  0  0  0  0
   -0.7800   -4.0670   -0.2220 H   0  0  0  0  0  0
    0.3340   -3.3680    1.0000 H   0  0  0  0  0  0
    0.8680   -4.6860   -0.0570 H   0  0  0  0  0  0
    1.6700   -0.8060   -0.3250 C   0  0  0  0  0  0
   -2.3750    2.2560   -0.2070 C   0  0  0  0  0  0
   -3.4430    2.4730   -0.3110 H   0  0  0  0  0  0
   -1.8360    2.8940   -0.9150 H   0  0  0  0  0  0
   -2.0900    2.4780    0.8260 H   0  0  0  0  0  0
    3.0520   -1.4020   -0.2880 C   0  0  2  0  0  0
    3.3180   -1.7240   -1.3020 H   0  0  0  0  0  0
    3.0880   -2.5430    0.5680 O   0  0  0  0  0  0
    3.9240   -3.0070    0.3940 H   0  0  0  0  0  0
    4.0800   -0.4090    0.2450 C   0  0  0  0  0  0
    5.0970   -0.7610    0.0350 H   0  0  0  0  0  0
    4.0040   -0.3790    1.3420 H   0  0  0  0  0  0
    3.8170    0.9950   -0.2950 C   0  0  1  0  0  0
    4.0080    1.2320   -1.7910 C   0  0  0  0  0  0
    4.5350    1.6650    0.1960 H   0  0  0  0  0  0
    2.5200    1.4320    0.1600 O   0  0  0  0  0  0
    4.8840    0.4560   -2.5670 C   0  0  0  0  0  0
    5.4580   -0.3560   -2.1320 H   0  0  0  0  0  0
    5.0480    0.7090   -3.9320 C   0  0  0  0  0  0
    5.7200    0.0890   -4.5200 H   0  0  0  0  0  0
    4.3600    1.7550   -4.5410 C   0  0  0  0  0  0
    4.4910    1.9500   -5.6020 H   0  0  0  0  0  0
    3.5120    2.5560   -3.7840 C   0  0  0  0  0  0
    2.9840    3.3830   -4.2510 H   0  0  0  0  0  0
    3.3440    2.3020   -2.4210 C   0  0  0  0  0  0
    2.6820    2.9490   -1.8500 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 33  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
  5 19  1  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 18  2  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 23  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 27  1  0  0  0
 25 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
 30 33  1  0  0  0
 31 34  2  0  0  0
 31 42  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
745

> <s_m_entry_name>
CamMedNP_druglike.753

> <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>
1

> <r_qp_mol_MW>
   316.353

> <r_qp_dipole>
     2.812

> <r_qp_SASA>
   534.169

> <r_qp_FOSA>
   298.628

> <r_qp_FISA>
    29.852

> <r_qp_PISA>
   205.688

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   969.151

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0081590

> <r_qp_ACxDN^.5/SA>
   0.0087990

> <r_qp_glob>
   0.8866410

> <r_qp_QPpolrz>
    32.027

> <r_qp_QPlogPC16>
     9.244

> <r_qp_QPlogPoct>
    14.091

> <r_qp_QPlogPw>
     7.819

> <r_qp_QPlogPo/w>
     3.454

> <r_qp_QPlogS>
    -3.705

> <r_qp_CIQPlogS>
    -4.534

> <r_qp_QPlogHERG>
    -4.347

> <r_qp_QPPCaco>
  5161.952

> <r_qp_QPlogBB>
     0.069

> <r_qp_QPPMDCK>
  2916.202

> <r_qp_QPlogKp>
    -0.961

> <r_qp_IP(eV)>
     8.731

> <r_qp_EA(eV)>
    -0.145

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.201

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.516

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
6.817496

$$$$
PTA_UDS_086
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    1.4050    0.6660    0.0060 C   0  0  0  0  0  0
    0.2550    1.4410    0.2010 C   0  0  0  0  0  0
    0.3760    2.5140    0.3030 H   0  0  0  0  0  0
   -1.0010    0.8360    0.2510 C   0  0  0  0  0  0
   -2.1960    1.4770    0.4300 O   0  0  0  0  0  0
   -2.1510    2.8850    0.6250 C   0  0  0  0  0  0
   -3.1770    3.2360    0.7720 H   0  0  0  0  0  0
   -1.7490    3.3920   -0.2580 H   0  0  0  0  0  0
   -1.5800    3.1420    1.5240 H   0  0  0  0  0  0
   -1.0970   -0.5490    0.1030 C   0  0  0  0  0  0
   -2.0720   -1.0290    0.1360 H   0  0  0  0  0  0
    0.0490   -1.3230   -0.0860 C   0  0  0  0  0  0
   -0.0490   -2.4000   -0.1980 H   0  0  0  0  0  0
    1.3120   -0.7200   -0.1220 C   0  0  0  0  0  0
    2.5370   -1.5620   -0.3290 C   0  0  0  0  0  0
    2.6110   -1.8080   -1.3950 H   0  0  0  0  0  0
    2.4380   -2.4980    0.2340 H   0  0  0  0  0  0
    3.7870   -0.8200    0.1280 C   0  0  2  0  0  0
    4.6730   -1.3580   -0.2290 H   0  0  0  0  0  0
    3.8500   -0.8730    1.5620 O   0  0  0  0  0  0
    4.6510   -0.4030    1.8500 H   0  0  0  0  0  0
    3.7790    0.6400   -0.3690 C   0  0  1  0  0  0
    4.1740    0.7680   -1.8380 C   0  0  0  0  0  0
    4.5510    1.1800    0.1960 H   0  0  0  0  0  0
    2.5790    1.3670   -0.0570 O   0  0  0  0  0  0
    5.5250    0.5930   -2.1970 C   0  0  0  0  0  0
    6.2900    0.3850   -1.4560 H   0  0  0  0  0  0
    5.8700    0.6910   -3.5300 C   0  0  0  0  0  0
    4.9380    0.9550   -4.5030 C   0  0  0  0  0  0
    3.6080    1.1350   -4.1980 C   0  0  0  0  0  0
    2.8800    1.3440   -4.9730 H   0  0  0  0  0  0
    3.2270    1.0400   -2.8540 C   0  0  0  0  0  0
    2.1780    1.1840   -2.6090 H   0  0  0  0  0  0
    7.1240    0.5460   -4.0370 O   0  0  0  0  0  0
    6.8730    0.7500   -5.4430 C   0  0  0  0  0  0
    7.1900   -0.1460   -5.9900 H   0  0  0  0  0  0
    7.4720    1.6010   -5.7870 H   0  0  0  0  0  0
    5.4860    1.0090   -5.7460 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  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 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
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 22  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
 23 26  2  0  0  0
 23 32  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  2  0  0  0
 28 34  1  0  0  0
 29 30  1  0  0  0
 29 38  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  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>
746

> <s_m_entry_name>
CamMedNP_druglike.754

> <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>
   300.310

> <r_qp_dipole>
     2.201

> <r_qp_SASA>
   488.638

> <r_qp_FOSA>
   230.597

> <r_qp_FISA>
    45.022

> <r_qp_PISA>
   213.020

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   873.568

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0055440

> <r_qp_ACxDN^.5/SA>
   0.0096190

> <r_qp_glob>
   0.9044310

> <r_qp_QPpolrz>
    29.556

> <r_qp_QPlogPC16>
     8.603

> <r_qp_QPlogPoct>
    13.364

> <r_qp_QPlogPw>
     8.303

> <r_qp_QPlogPo/w>
     2.770

> <r_qp_QPlogS>
    -3.250

> <r_qp_CIQPlogS>
    -4.328

> <r_qp_QPlogHERG>
    -4.094

> <r_qp_QPPCaco>
  3706.468

> <r_qp_QPlogBB>
     0.076

> <r_qp_QPPMDCK>
  2038.585

> <r_qp_QPlogKp>
    -1.407

> <r_qp_IP(eV)>
     8.788

> <r_qp_EA(eV)>
     0.107

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.044

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.456

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
6.614558

$$$$
JDW_UD_041
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.2820    0.7310    0.1630 C   0  0  0  0  0  0
    0.0100    1.3360    0.2340 C   0  0  0  0  0  0
   -1.1400    0.5310    0.0840 C   0  0  0  0  0  0
   -2.1150    1.0090    0.1400 H   0  0  0  0  0  0
   -1.0380   -0.8430   -0.1320 C   0  0  0  0  0  0
   -2.0800   -1.7150   -0.2910 O   0  0  0  0  0  0
   -3.3930   -1.1720   -0.2300 C   0  0  0  0  0  0
   -4.1010   -1.9940   -0.3740 H   0  0  0  0  0  0
   -3.5570   -0.4470   -1.0340 H   0  0  0  0  0  0
   -3.5920   -0.7300    0.7510 H   0  0  0  0  0  0
   -1.2530    3.0750    0.4830 H   0  0  0  0  0  0
    0.2650    3.3900   -0.3460 H   0  0  0  0  0  0
    0.2270   -1.4230   -0.1990 C   0  0  0  0  0  0
    0.3170   -2.4940   -0.3670 H   0  0  0  0  0  0
    1.3790   -0.6440   -0.0530 C   0  0  0  0  0  0
   -0.1900    2.8110    0.4630 C   0  0  0  0  0  0
    2.5610   -1.3330   -0.1380 O   0  0  0  0  0  0
    3.7360   -0.6400   -0.0060 C   0  0  0  0  0  0
    3.8150    0.7320    0.2130 C   0  0  0  0  0  0
    2.5490    1.4820    0.3070 C   0  0  0  0  0  0
    4.9000   -1.4100   -0.1050 C   0  0  0  0  0  0
    4.8240   -2.4820   -0.2760 H   0  0  0  0  0  0
    6.1590   -0.8210    0.0120 C   0  0  0  0  0  0
    7.2100   -1.6880   -0.1040 O   0  0  0  0  0  0
    8.5180   -1.1420    0.0070 C   0  0  0  0  0  0
    9.2340   -1.9620   -0.1090 H   0  0  0  0  0  0
    8.6780   -0.6980    0.9950 H   0  0  0  0  0  0
    8.7120   -0.4160   -0.7900 H   0  0  0  0  0  0
    6.2470    0.5530    0.2320 C   0  0  0  0  0  0
    7.2120    1.0380    0.3270 H   0  0  0  0  0  0
    5.0790    1.3240    0.3310 C   0  0  0  0  0  0
    5.2060    2.6690    0.5460 O   0  0  0  0  0  0
    6.1410    2.9180    0.6040 H   0  0  0  0  0  0
    2.5360    2.6900    0.4990 O   0  0  0  0  0  0
    0.2290    3.1100    1.4290 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
 11 16  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 15 17  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 34  2  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 23 29  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
747

> <s_m_entry_name>
CamMedNP_druglike.755

> <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>
   286.284

> <r_qp_dipole>
     1.544

> <r_qp_SASA>
   505.072

> <r_qp_FOSA>
   260.649

> <r_qp_FISA>
    71.008

> <r_qp_PISA>
   173.414

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   868.233

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0027440

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8714370

> <r_qp_QPpolrz>
    28.322

> <r_qp_QPlogPC16>
     8.035

> <r_qp_QPlogPoct>
    10.865

> <r_qp_QPlogPw>
     5.629

> <r_qp_QPlogPo/w>
     2.845

> <r_qp_QPlogS>
    -3.336

> <r_qp_CIQPlogS>
    -4.252

> <r_qp_QPlogHERG>
    -4.439

> <r_qp_QPPCaco>
  2101.497

> <r_qp_QPlogBB>
    -0.241

> <r_qp_QPPMDCK>
  1103.991

> <r_qp_QPlogKp>
    -1.929

> <r_qp_IP(eV)>
     9.078

> <r_qp_EA(eV)>
     0.437

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.008

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.293

> <i_qp_#NandO>
5

> <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>
21

> <r_qp_Jm>
1.552827

$$$$
UB_AYI_017
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    0.2210   -0.0680   -0.4080 C   0  0  2  0  0  0
    0.0280   -0.7180   -1.2730 H   0  0  0  0  0  0
   -1.1550    0.3890    0.1890 C   0  0  1  0  0  0
   -2.1730    0.6780   -0.9450 C   0  0  0  0  0  0
   -1.6480    0.8640   -1.8860 H   0  0  0  0  0  0
   -3.0570    1.8530   -0.6080 C   0  0  0  0  0  0
   -3.6150    1.7390    0.3220 H   0  0  0  0  0  0
   -3.1820    2.9920   -1.3240 C   0  0  0  0  0  0
   -2.4990    3.2780   -2.6020 C   0  0  2  0  0  0
   -1.4680    3.5940   -2.4810 H   0  0  0  0  0  0
   -3.1940    3.8290   -3.7400 O   0  0  0  0  0  0
   -2.8360    2.4500   -3.8220 C   0  0  0  0  0  0
   -3.6380    1.7240   -3.7690 H   0  0  0  0  0  0
   -2.0320    2.1810   -4.4960 H   0  0  0  0  0  0
   -2.8090   -0.1970   -1.1250 H   0  0  0  0  0  0
   -0.9730    1.3150    0.7520 H   0  0  0  0  0  0
   -1.6770   -0.6430    1.1710 C   0  0  1  0  0  0
   -2.1020   -0.2060    2.5600 C   0  0  0  0  0  0
   -1.9970    0.8340    2.8440 H   0  0  0  0  0  0
   -2.0010   -0.9040    3.3820 H   0  0  0  0  0  0
   -3.0570   -0.5170    1.5410 O   0  0  0  0  0  0
   -1.2230   -2.0460    0.9540 C   0  0  0  0  0  0
   -1.4920   -2.3630   -0.0610 H   0  0  0  0  0  0
   -1.7170   -2.7480    1.6370 H   0  0  0  0  0  0
    0.2890   -2.1290    1.1390 C   0  0  0  0  0  0
    0.6280   -3.0570    0.6710 H   0  0  0  0  0  0
    0.5080   -2.2390    2.2090 H   0  0  0  0  0  0
    1.0580   -0.8830    0.6220 C   0  0  1  0  0  0
    1.1750   -0.2210    1.4960 H   0  0  0  0  0  0
    2.5140   -1.2100    0.1250 C   0  0  0  0  0  0
    2.5260   -2.2290   -1.0400 C   0  0  0  0  0  0
    3.5360   -2.3600   -1.4450 H   0  0  0  0  0  0
    1.8800   -1.9220   -1.8680 H   0  0  0  0  0  0
    2.1970   -3.2230   -0.7220 H   0  0  0  0  0  0
    3.3320   -1.8290    1.2850 C   0  0  0  0  0  0
    3.3920   -1.1400    2.1340 H   0  0  0  0  0  0
    4.3550   -2.0690    0.9760 H   0  0  0  0  0  0
    2.8860   -2.7620    1.6440 H   0  0  0  0  0  0
    3.1940    0.1200   -0.3170 C   0  0  1  0  0  0
    4.4990   -0.0990   -0.8460 O   0  0  0  0  0  0
    5.0820   -0.3500   -0.1110 H   0  0  0  0  0  0
    3.3080    0.7820    0.5520 H   0  0  0  0  0  0
    2.3920    0.8590   -1.3830 C   0  0  0  0  0  0
    2.3540    0.2810   -2.3140 H   0  0  0  0  0  0
    2.9090    1.7910   -1.6480 H   0  0  0  0  0  0
    0.9900    1.1760   -0.8980 C   0  0  0  0  0  0
    0.4420    1.6710   -1.7070 H   0  0  0  0  0  0
    1.0630    1.9070   -0.0820 H   0  0  0  0  0  0
   -4.0590    4.0200   -0.6720 C   0  0  0  0  0  0
   -4.8680    3.7920    0.2180 O   0  0  0  0  0  0
   -3.7880    5.2450   -1.1980 O   0  0  0  0  0  0
   -4.5680    6.3100   -0.6520 C   0  0  0  0  0  0
   -4.2800    7.2350   -1.1580 H   0  0  0  0  0  0
   -4.3660    6.4210    0.4180 H   0  0  0  0  0  0
   -5.6330    6.1340   -0.8300 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 28  1  0  0  0
  1 46  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 17 18  1  0  0  0
 17 21  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
 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
 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
 39 40  1  0  0  0
 39 42  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 49 50  2  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
M  END
> <s_m_entry_id>
748

> <s_m_entry_name>
CamMedNP_druglike.756

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   350.454

> <r_qp_dipole>
     7.116

> <r_qp_SASA>
   580.400

> <r_qp_FOSA>
   491.099

> <r_qp_FISA>
    84.133

> <r_qp_PISA>
     5.168

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1113.924

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.700

> <r_qp_dip^2/V>
   0.0454540

> <r_qp_ACxDN^.5/SA>
   0.0132670

> <r_qp_glob>
   0.8953820

> <r_qp_QPpolrz>
    35.264

> <r_qp_QPlogPC16>
     9.563

> <r_qp_QPlogPoct>
    17.349

> <r_qp_QPlogPw>
     9.669

> <r_qp_QPlogPo/w>
     2.525

> <r_qp_QPlogS>
    -3.295

> <r_qp_CIQPlogS>
    -2.974

> <r_qp_QPlogHERG>
    -3.249

> <r_qp_QPPCaco>
  1577.848

> <r_qp_QPlogBB>
    -0.437

> <r_qp_QPPMDCK>
   809.907

> <r_qp_QPlogKp>
    -2.572

> <r_qp_IP(eV)>
    10.343

> <r_qp_EA(eV)>
     0.133

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.030

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.919

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
6

> <i_qp_#in56>
9

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.476669

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.6280    0.4620   -0.1400 C   0  0  0  0  0  0
    0.3500    0.7210   -0.6400 C   0  0  0  0  0  0
    0.1480    1.5650   -1.7000 O   0  0  0  0  0  0
    1.0380    1.9110   -1.9640 H   0  0  0  0  0  0
   -0.7630    0.1230   -0.0600 C   0  0  0  0  0  0
   -1.7520    0.3380   -0.4570 H   0  0  0  0  0  0
   -0.6030   -0.7490    1.0260 C   0  0  0  0  0  0
   -1.8020   -1.3710    1.6800 C   0  0  0  0  0  0
   -2.6030   -1.5360    0.9510 H   0  0  0  0  0  0
   -2.1750   -0.7190    2.4750 H   0  0  0  0  0  0
   -1.5500   -2.3460    2.1100 H   0  0  0  0  0  0
    0.6840   -0.9860    1.5330 C   0  0  0  0  0  0
    0.8200   -1.6430    2.3900 H   0  0  0  0  0  0
    1.8000   -0.3840    0.9450 C   0  0  0  0  0  0
    3.0220   -0.6650    1.4980 O   0  0  0  0  0  0
    4.1420   -0.1120    0.9210 C   0  0  0  0  0  0
    4.1180    0.7330   -0.1940 C   0  0  0  0  0  0
    2.8070    1.0840   -0.7410 C   0  0  0  0  0  0
    2.6360    1.8780   -1.6610 O   0  0  0  0  0  0
    5.3580   -0.4440    1.5260 C   0  0  0  0  0  0
    5.3730   -1.0990    2.3950 H   0  0  0  0  0  0
    6.5540    0.0660    1.0250 C   0  0  0  0  0  0
    7.4980   -0.1900    1.5020 H   0  0  0  0  0  0
    6.5380    0.8990   -0.0920 C   0  0  0  0  0  0
    7.4760    1.2890   -0.4840 H   0  0  0  0  0  0
    5.3210    1.2200   -0.7080 C   0  0  0  0  0  0
    5.3920    2.0680   -1.8910 C   0  0  0  0  0  0
    5.1310    1.2970   -2.9750 O   0  0  0  0  0  0
    5.1730    2.0070   -4.2130 C   0  0  0  0  0  0
    4.9030    1.3110   -5.0130 H   0  0  0  0  0  0
    6.1840    2.3800   -4.4040 H   0  0  0  0  0  0
    4.4510    2.8290   -4.2100 H   0  0  0  0  0  0
    5.7220    3.2420   -1.8630 O   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  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 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
 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
 27 33  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
M  END
> <s_m_entry_id>
749

> <s_m_entry_name>
CamMedNP_druglike.757

> <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>
   284.268

> <r_qp_dipole>
     5.511

> <r_qp_SASA>
   514.475

> <r_qp_FOSA>
   178.667

> <r_qp_FISA>
   108.490

> <r_qp_PISA>
   227.318

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   871.059

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0348650

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8573640

> <r_qp_QPpolrz>
    29.592

> <r_qp_QPlogPC16>
     8.636

> <r_qp_QPlogPoct>
    12.286

> <r_qp_QPlogPw>
     6.986

> <r_qp_QPlogPo/w>
     2.423

> <r_qp_QPlogS>
    -3.416

> <r_qp_CIQPlogS>
    -3.978

> <r_qp_QPlogHERG>
    -4.924

> <r_qp_QPPCaco>
   927.017

> <r_qp_QPlogBB>
    -0.541

> <r_qp_QPPMDCK>
   455.802

> <r_qp_QPlogKp>
    -2.526

> <r_qp_IP(eV)>
     9.169

> <r_qp_EA(eV)>
     1.193

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.075

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.241

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.773

> <i_qp_#NandO>
5

> <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>
21

> <r_qp_Jm>
0.325041

$$$$
PTA_UDS_005
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    1.7020    0.6740   -0.1900 C   0  0  1  0  0  0
    1.4100    0.6640    0.8770 H   0  0  0  0  0  0
    0.5110    1.3240   -0.8680 C   0  0  0  0  0  0
    0.5400    2.3700   -1.1540 H   0  0  0  0  0  0
   -0.6100    0.6130   -1.0590 C   0  0  0  0  0  0
   -1.4900    1.0610   -1.5090 H   0  0  0  0  0  0
   -0.6810   -0.7720   -0.6440 C   0  0  0  0  0  0
   -1.6780   -1.1980   -0.5760 H   0  0  0  0  0  0
    0.4330   -1.4980   -0.4190 C   0  0  0  0  0  0
    1.8320   -0.8560   -0.5930 C   0  0  1  0  0  0
    2.2050   -1.0970   -2.0760 C   0  0  0  0  0  0
    2.0230   -2.1400   -2.3660 H   0  0  0  0  0  0
    3.2600   -0.9210   -2.2880 H   0  0  0  0  0  0
    1.6210   -0.4690   -2.7590 H   0  0  0  0  0  0
    0.2850   -2.9380   -0.1060 C   0  0  0  0  0  0
    1.1520   -3.7890   -0.2230 O   0  0  0  0  0  0
   -0.9420   -3.2720    0.3510 O   0  0  0  0  0  0
   -0.8890   -4.2370    0.5120 H   0  0  0  0  0  0
    2.9270   -1.4700    0.3190 C   0  0  0  0  0  0
    3.1570   -2.4970    0.0150 H   0  0  0  0  0  0
    2.5570   -1.5250    1.3520 H   0  0  0  0  0  0
    4.2500   -0.6920    0.3140 C   0  0  0  0  0  0
    4.7490   -0.7880   -0.6560 H   0  0  0  0  0  0
    4.9300   -1.1660    1.0350 H   0  0  0  0  0  0
    4.0670    0.7820    0.6910 C   0  0  2  0  0  0
    3.7270    0.7880    1.7370 H   0  0  0  0  0  0
    3.0280    1.5140   -0.1970 C   0  0  1  0  0  0
    3.5620    1.7700   -1.6300 C   0  0  0  0  0  0
    2.7540    2.0200   -2.3250 H   0  0  0  0  0  0
    4.1100    0.9210   -2.0390 H   0  0  0  0  0  0
    4.2620    2.6130   -1.6560 H   0  0  0  0  0  0
    5.3820    1.5470    0.6670 C   0  0  0  0  0  0
    6.4780    1.0180    0.5380 O   0  0  0  0  0  0
    5.2470    2.8940    0.7920 O   0  0  0  0  0  0
    3.9940    3.4250    1.2700 C   0  0  1  0  0  0
    4.0390    4.9210    1.2950 C   0  0  0  0  0  0
    3.8920    3.0800    2.3080 H   0  0  0  0  0  0
    2.7880    2.9110    0.4550 C   0  0  0  0  0  0
    2.5080    3.6350   -0.3220 H   0  0  0  0  0  0
    1.9260    2.8860    1.1360 H   0  0  0  0  0  0
    4.6240    5.7890    0.3270 C   0  0  0  0  0  0
    5.1370    5.5060   -0.5810 H   0  0  0  0  0  0
    4.4130    7.0720    0.7730 C   0  0  0  0  0  0
    4.6690    8.0500    0.3900 H   0  0  0  0  0  0
    3.7390    7.0590    1.9500 O   0  0  0  0  0  0
    3.5170    5.7570    2.2620 C   0  0  0  0  0  0
    2.9830    5.5900    3.1880 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  1 27  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 10  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 15 16  2  0  0  0
 15 17  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
 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 32  1  0  0  0
 27 28  1  0  0  0
 27 38  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  2  0  0  0
 32 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
 36 41  1  0  0  0
 36 46  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
750

> <s_m_entry_name>
CamMedNP_druglike.758

> <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>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.391

> <r_qp_dipole>
     6.791

> <r_qp_SASA>
   534.502

> <r_qp_FOSA>
   176.625

> <r_qp_FISA>
   135.881

> <r_qp_PISA>
   221.995

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1000.733

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0460890

> <r_qp_ACxDN^.5/SA>
   0.0102900

> <r_qp_glob>
   0.9052360

> <r_qp_QPpolrz>
    35.373

> <r_qp_QPlogPC16>
    10.488

> <r_qp_QPlogPoct>
    16.934

> <r_qp_QPlogPw>
    10.101

> <r_qp_QPlogPo/w>
     3.137

> <r_qp_QPlogS>
    -3.930

> <r_qp_CIQPlogS>
    -4.602

> <r_qp_QPlogHERG>
    -2.317

> <r_qp_QPPCaco>
   129.104

> <r_qp_QPlogBB>
    -0.602

> <r_qp_QPPMDCK>
    68.837

> <r_qp_QPlogKp>
    -3.146

> <r_qp_IP(eV)>
     9.590

> <r_qp_EA(eV)>
     0.725

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.110

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.096

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.210

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.028733

$$$$
PTA_UDS_298
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
   -2.6060   -1.7290    1.1740 C   0  0  2  0  0  0
   -2.6160   -2.7420    0.7450 H   0  0  0  0  0  0
   -1.1670   -1.3270    1.4320 C   0  0  0  0  0  0
   -3.2840   -0.7410    0.2400 C   0  0  0  0  0  0
   -3.3390    0.2680    0.6670 H   0  0  0  0  0  0
   -2.7540   -0.6900   -0.7180 H   0  0  0  0  0  0
   -4.6930   -1.2110   -0.0070 C   0  0  0  0  0  0
   -5.3730   -1.8650    1.1290 C   0  0  0  0  0  0
   -5.2390   -1.0050   -1.0870 O   0  0  0  0  0  0
   -6.7170   -2.2310    1.1150 C   0  0  0  0  0  0
   -7.5000   -2.0460    0.0050 O   0  0  0  0  0  0
   -8.3790   -2.4030    0.2410 H   0  0  0  0  0  0
   -7.3310   -2.7910    2.2520 C   0  0  0  0  0  0
   -8.6610   -3.0970    2.0610 O   0  0  0  0  0  0
   -9.5140   -2.8480    3.1760 C   0  0  0  0  0  0
  -10.5170   -2.6500    2.7850 H   0  0  0  0  0  0
   -9.2070   -1.9680    3.7520 H   0  0  0  0  0  0
   -9.5810   -3.7360    3.8100 H   0  0  0  0  0  0
   -6.5830   -3.0300    3.4140 C   0  0  0  0  0  0
   -7.2150   -3.6410    4.4630 O   0  0  0  0  0  0
   -6.4520   -3.9280    5.6280 C   0  0  0  0  0  0
   -7.1130   -4.4210    6.3470 H   0  0  0  0  0  0
   -6.0830   -3.0080    6.0940 H   0  0  0  0  0  0
   -5.6310   -4.6170    5.4040 H   0  0  0  0  0  0
   -5.2330   -2.6590    3.4240 C   0  0  0  0  0  0
   -4.6060   -2.8130    4.2970 H   0  0  0  0  0  0
   -4.6330   -2.0950    2.2910 C   0  0  0  0  0  0
   -3.3040   -1.7860    2.4270 O   0  0  0  0  0  0
   -0.8460   -0.3000    2.3330 C   0  0  0  0  0  0
   -1.6320    0.2160    2.8810 H   0  0  0  0  0  0
    0.4830    0.0750    2.5420 C   0  0  0  0  0  0
    0.7180    0.8700    3.2440 H   0  0  0  0  0  0
    1.5070   -0.5700    1.8510 C   0  0  0  0  0  0
    2.5400   -0.2780    2.0130 H   0  0  0  0  0  0
    1.2030   -1.5870    0.9480 C   0  0  0  0  0  0
    2.0010   -2.0880    0.4060 H   0  0  0  0  0  0
   -0.1260   -1.9630    0.7370 C   0  0  0  0  0  0
   -0.3410   -2.7560    0.0250 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 28  1  0  0  0
  3 29  2  0  0  0
  3 37  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  2  0  0  0
  8 10  2  0  0  0
  8 27  1  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 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
 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
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
751

> <s_m_entry_name>
CamMedNP_druglike.759

> <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>
   300.310

> <r_qp_dipole>
     5.799

> <r_qp_SASA>
   564.193

> <r_qp_FOSA>
   239.655

> <r_qp_FISA>
    83.092

> <r_qp_PISA>
   241.446

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   958.592

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0350830

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8333480

> <r_qp_QPpolrz>
    32.588

> <r_qp_QPlogPC16>
     9.337

> <r_qp_QPlogPoct>
    13.009

> <r_qp_QPlogPw>
     6.563

> <r_qp_QPlogPo/w>
     3.309

> <r_qp_QPlogS>
    -4.326

> <r_qp_CIQPlogS>
    -4.425

> <r_qp_QPlogHERG>
    -5.380

> <r_qp_QPPCaco>
  1614.141

> <r_qp_QPlogBB>
    -0.415

> <r_qp_QPPMDCK>
   830.061

> <r_qp_QPlogKp>
    -1.912

> <r_qp_IP(eV)>
     8.944

> <r_qp_EA(eV)>
     0.403

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.203

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.891

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.17354

$$$$
AN_UY_220
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.2950    0.7180   -0.3300 C   0  0  0  0  0  0
    0.1050    1.4420   -0.4520 C   0  0  0  0  0  0
    0.1140    2.4650   -0.8250 H   0  0  0  0  0  0
   -1.1100    0.8540   -0.0960 C   0  0  0  0  0  0
   -2.0350    1.4170   -0.1910 H   0  0  0  0  0  0
   -1.1350   -0.4570    0.3790 C   0  0  0  0  0  0
   -2.0800   -0.9180    0.6540 H   0  0  0  0  0  0
    0.0530   -1.1790    0.4970 C   0  0  0  0  0  0
    0.0190   -2.2030    0.8640 H   0  0  0  0  0  0
    1.2720   -0.5870    0.1440 C   0  0  0  0  0  0
    2.5200   -1.3590    0.2580 C   0  0  0  0  0  0
    2.4490   -2.5580    0.4920 O   0  0  0  0  0  0
    3.8260   -0.6980    0.0470 C   0  0  0  0  0  0
    3.8270    0.5970   -0.4790 C   0  0  0  0  0  0
    2.5700    1.3330   -0.7120 C   0  0  0  0  0  0
    2.5880    2.4530   -1.2080 O   0  0  0  0  0  0
    5.0590   -1.3240    0.2990 C   0  0  0  0  0  0
    6.2740   -0.6720   -0.0400 C   0  0  0  0  0  0
    7.4770   -1.3010    0.1910 O   0  0  0  0  0  0
    7.2910   -2.2140    0.5310 H   0  0  0  0  0  0
    6.2640    0.6120   -0.5930 C   0  0  0  0  0  0
    7.3210    1.3920   -0.9730 O   0  0  0  0  0  0
    8.6290    0.8430   -0.9320 C   0  0  0  0  0  0
    9.3120    1.5900   -1.3480 H   0  0  0  0  0  0
    8.7090   -0.0500   -1.5600 H   0  0  0  0  0  0
    8.9470    0.6540    0.0980 H   0  0  0  0  0  0
    5.0320    1.2390   -0.7920 C   0  0  0  0  0  0
    5.0200    2.2470   -1.2080 H   0  0  0  0  0  0
    5.1680   -2.6410    0.9660 C   0  0  0  0  0  0
    4.3060   -3.0840    1.4800 H   0  0  0  0  0  0
    6.2610   -3.2090    0.9890 O   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 27  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 27  2  0  0  0
 22 23  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
 29 30  1  0  0  0
 29 31  2  0  0  0
M  END
> <s_m_entry_id>
752

> <s_m_entry_name>
CamMedNP_druglike.760

> <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>
   282.252

> <r_qp_dipole>
     3.816

> <r_qp_SASA>
   480.870

> <r_qp_FOSA>
    98.889

> <r_qp_FISA>
   160.627

> <r_qp_PISA>
   221.354

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   824.723

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0176540

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8844560

> <r_qp_QPpolrz>
    27.039

> <r_qp_QPlogPC16>
     8.651

> <r_qp_QPlogPoct>
    12.654

> <r_qp_QPlogPw>
     9.215

> <r_qp_QPlogPo/w>
     0.658

> <r_qp_QPlogS>
    -1.438

> <r_qp_CIQPlogS>
    -2.891

> <r_qp_QPlogHERG>
    -4.457

> <r_qp_QPPCaco>
   296.941

> <r_qp_QPlogBB>
    -0.986

> <r_qp_QPPMDCK>
   133.158

> <r_qp_QPlogKp>
    -3.412

> <r_qp_IP(eV)>
     9.289

> <r_qp_EA(eV)>
     1.668

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.854

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.052

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   105.242

> <i_qp_#NandO>
5

> <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>
21

> <r_qp_Jm>
3.987341

$$$$
EDO_UY_010_1
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.2540    0.6920   -0.1220 C   0  0  0  0  0  0
    0.0440    1.3800   -0.2710 C   0  0  0  0  0  0
    0.0350    2.4500   -0.4660 H   0  0  0  0  0  0
   -1.1660    0.6920   -0.1700 C   0  0  0  0  0  0
   -2.1060    1.2260   -0.2870 H   0  0  0  0  0  0
   -1.1690   -0.6790    0.0800 C   0  0  0  0  0  0
   -2.1110   -1.2160    0.1590 H   0  0  0  0  0  0
    0.0390   -1.3630    0.2300 C   0  0  0  0  0  0
    0.0220   -2.4340    0.4240 H   0  0  0  0  0  0
    1.2530   -0.6740    0.1270 C   0  0  0  0  0  0
    2.5220   -1.4040    0.2890 C   0  0  0  0  0  0
    2.4860   -2.6010    0.5430 O   0  0  0  0  0  0
    3.8100   -0.6920    0.1530 C   0  0  0  0  0  0
    3.7950    0.6850   -0.1010 C   0  0  0  0  0  0
    2.5220    1.4200   -0.2300 C   0  0  0  0  0  0
    2.5250    2.6290   -0.4280 O   0  0  0  0  0  0
    5.0470   -1.3480    0.2460 C   0  0  0  0  0  0
    6.2330   -0.6160    0.1130 C   0  0  0  0  0  0
    7.4540   -1.2260    0.2630 O   0  0  0  0  0  0
    8.1180   -0.5270    0.1010 H   0  0  0  0  0  0
    6.2160    0.7600   -0.1370 C   0  0  0  0  0  0
    7.4550    1.3390   -0.2430 O   0  0  0  0  0  0
    7.4880    2.7380   -0.5080 C   0  0  0  0  0  0
    8.5380    3.0400   -0.5700 H   0  0  0  0  0  0
    7.0250    3.3040    0.3060 H   0  0  0  0  0  0
    7.0180    2.9680   -1.4700 H   0  0  0  0  0  0
    4.9910    1.4090   -0.2470 C   0  0  0  0  0  0
    4.9370    2.4770   -0.4430 H   0  0  0  0  0  0
    5.1450   -2.7920    0.4860 C   0  0  0  0  0  0
    4.6390   -3.1840    1.3840 H   0  0  0  0  0  0
    5.7450   -3.5300   -0.2880 O   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 27  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 27  2  0  0  0
 22 23  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
 29 30  1  0  0  0
 29 31  2  0  0  0
M  END
> <s_m_entry_id>
753

> <s_m_entry_name>
CamMedNP_druglike.761

> <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>
-2

> <r_qp_mol_MW>
   282.252

> <r_qp_dipole>
     5.786

> <r_qp_SASA>
   488.288

> <r_qp_FOSA>
   108.909

> <r_qp_FISA>
   174.881

> <r_qp_PISA>
   204.498

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   834.974

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0400980

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8782220

> <r_qp_QPpolrz>
    27.288

> <r_qp_QPlogPC16>
     8.696

> <r_qp_QPlogPoct>
    13.077

> <r_qp_QPlogPw>
     9.215

> <r_qp_QPlogPo/w>
     0.606

> <r_qp_QPlogS>
    -1.578

> <r_qp_CIQPlogS>
    -2.891

> <r_qp_QPlogHERG>
    -4.478

> <r_qp_QPPCaco>
   217.523

> <r_qp_QPlogBB>
    -1.129

> <r_qp_QPPMDCK>
    95.120

> <r_qp_QPlogKp>
    -3.734

> <r_qp_IP(eV)>
     9.537

> <r_qp_EA(eV)>
     1.608

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.824

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    72.331

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   109.280

> <i_qp_#NandO>
5

> <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>
21

> <r_qp_Jm>
1.374174

$$$$
ETS_UY_058
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.4160    0.7330    0.1550 C   0  0  0  0  0  0
    0.2080    1.4380    0.2280 C   0  0  0  0  0  0
    0.2020    2.5250    0.2640 H   0  0  0  0  0  0
   -1.0060    0.7480    0.2560 C   0  0  0  0  0  0
   -1.9420    1.2980    0.3140 H   0  0  0  0  0  0
   -1.0170   -0.6450    0.2120 C   0  0  0  0  0  0
   -1.9610   -1.1830    0.2340 H   0  0  0  0  0  0
    0.1860   -1.3480    0.1390 C   0  0  0  0  0  0
    0.1680   -2.4360    0.1050 H   0  0  0  0  0  0
    1.4020   -0.6550    0.1110 C   0  0  0  0  0  0
    2.6620   -1.4000    0.0370 C   0  0  0  0  0  0
    2.6540   -2.6250   -0.0020 O   0  0  0  0  0  0
    3.9380   -0.6660    0.0110 C   0  0  0  0  0  0
    3.9750    0.7310    0.0380 C   0  0  0  0  0  0
    2.6930    1.4730    0.1250 C   0  0  0  0  0  0
    2.6500    2.6960    0.1740 O   0  0  0  0  0  0
    5.1230   -1.4120   -0.0360 C   0  0  0  0  0  0
    5.0750   -2.4990   -0.0570 H   0  0  0  0  0  0
    6.3540   -0.7610   -0.0400 C   0  0  0  0  0  0
    7.5040   -1.5010   -0.0670 O   0  0  0  0  0  0
    7.2870   -2.4500   -0.0780 H   0  0  0  0  0  0
    6.4210    0.6370   -0.0130 C   0  0  0  0  0  0
    5.2270    1.3840   -0.0050 C   0  0  0  0  0  0
    5.2880    2.7530    0.0470 O   0  0  0  0  0  0
    5.2910    3.3150   -1.2680 C   0  0  0  0  0  0
    4.3710    3.0720   -1.8100 H   0  0  0  0  0  0
    6.1580    2.9820   -1.8470 H   0  0  0  0  0  0
    5.3480    4.4030   -1.1660 H   0  0  0  0  0  0
    7.7610    1.2560    0.0210 C   0  0  0  0  0  0
    8.6220    0.5690    0.0510 H   0  0  0  0  0  0
    7.9670    2.4660    0.0170 O   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 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 22  1  0  0  0
 20 21  1  0  0  0
 22 23  2  0  0  0
 22 29  1  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
 29 30  1  0  0  0
 29 31  2  0  0  0
M  END
> <s_m_entry_id>
754

> <s_m_entry_name>
CamMedNP_druglike.762

> <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>
-2

> <r_qp_mol_MW>
   282.252

> <r_qp_dipole>
     5.672

> <r_qp_SASA>
   477.381

> <r_qp_FOSA>
    85.518

> <r_qp_FISA>
   177.700

> <r_qp_PISA>
   214.163

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   825.229

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0389920

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8912850

> <r_qp_QPpolrz>
    26.991

> <r_qp_QPlogPC16>
     8.769

> <r_qp_QPlogPoct>
    13.021

> <r_qp_QPlogPw>
     9.274

> <r_qp_QPlogPo/w>
     0.534

> <r_qp_QPlogS>
    -1.372

> <r_qp_CIQPlogS>
    -2.891

> <r_qp_QPlogHERG>
    -4.312

> <r_qp_QPPCaco>
   204.538

> <r_qp_QPlogBB>
    -1.109

> <r_qp_QPPMDCK>
    88.998

> <r_qp_QPlogKp>
    -3.752

> <r_qp_IP(eV)>
     9.947

> <r_qp_EA(eV)>
     1.710

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.852

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    71.433

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   110.063

> <i_qp_#NandO>
5

> <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>
21

> <r_qp_Jm>
2.122428

$$$$
PTA_UDS_224
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.3700    0.6080    0.8860 C   0  0  0  0  0  0
    0.1480    1.2880    1.1350 C   0  0  0  0  0  0
    0.0710    2.6440    0.9130 O   0  0  0  0  0  0
   -0.4220    3.3780    2.0370 C   0  0  0  0  0  0
    0.0870    4.3470    2.0480 H   0  0  0  0  0  0
   -0.2180    2.8820    2.9930 H   0  0  0  0  0  0
   -1.4920    3.5720    1.9220 H   0  0  0  0  0  0
   -1.0100    0.5650    1.4840 C   0  0  0  0  0  0
   -2.2250    1.1780    1.6660 O   0  0  0  0  0  0
   -2.8960    1.3170    0.4110 C   0  0  0  0  0  0
   -3.8620    1.7950    0.6010 H   0  0  0  0  0  0
   -3.0860    0.3390   -0.0450 H   0  0  0  0  0  0
   -2.3330    1.9550   -0.2780 H   0  0  0  0  0  0
   -0.9680   -0.8110    1.6770 C   0  0  0  0  0  0
   -1.8740   -1.3300    1.9730 H   0  0  0  0  0  0
    0.2170   -1.4970    1.4430 C   0  0  0  0  0  0
    1.3720   -0.8060    1.0370 C   0  0  0  0  0  0
    0.2160   -2.8570    1.5800 O   0  0  0  0  0  0
   -0.6360   -3.1610    1.9310 H   0  0  0  0  0  0
    2.6290   -1.5360    0.7440 C   0  0  0  0  0  0
    2.8310   -2.6880    1.1140 O   0  0  0  0  0  0
    3.6830   -0.8550   -0.0300 C   0  0  0  0  0  0
    3.6240    0.5380   -0.1540 C   0  0  0  0  0  0
    2.5730    1.2410    0.4720 N   0  0  0  0  0  0
    2.7620    2.6730    0.7090 C   0  0  0  0  0  0
    2.3370    2.9810    1.6700 H   0  0  0  0  0  0
    2.3310    3.2660   -0.1040 H   0  0  0  0  0  0
    3.8210    2.9440    0.8030 H   0  0  0  0  0  0
    4.7160   -1.6090   -0.6040 C   0  0  0  0  0  0
    4.7460   -2.6890   -0.4800 H   0  0  0  0  0  0
    5.7060   -0.9720   -1.3450 C   0  0  0  0  0  0
    6.5070   -1.5510   -1.7980 H   0  0  0  0  0  0
    5.6580    0.4080   -1.5110 C   0  0  0  0  0  0
    6.4200    0.9100   -2.1010 H   0  0  0  0  0  0
    4.6270    1.1530   -0.9240 C   0  0  0  0  0  0
    4.6200    2.2240   -1.1050 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  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  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
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 29  1  0  0  0
 23 24  1  0  0  0
 23 35  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
M  END
> <s_m_entry_id>
755

> <s_m_entry_name>
CamMedNP_druglike.763

> <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>
   285.299

> <r_qp_dipole>
     4.589

> <r_qp_SASA>
   495.124

> <r_qp_FOSA>
   206.685

> <r_qp_FISA>
    82.572

> <r_qp_PISA>
   205.867

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   869.332

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0242270

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8896950

> <r_qp_QPpolrz>
    28.676

> <r_qp_QPlogPC16>
     8.459

> <r_qp_QPlogPoct>
    11.445

> <r_qp_QPlogPw>
     5.905

> <r_qp_QPlogPo/w>
     2.882

> <r_qp_QPlogS>
    -3.148

> <r_qp_CIQPlogS>
    -4.231

> <r_qp_QPlogHERG>
    -4.299

> <r_qp_QPPCaco>
  1632.556

> <r_qp_QPlogBB>
    -0.313

> <r_qp_QPPMDCK>
   840.302

> <r_qp_QPlogKp>
    -2.028

> <r_qp_IP(eV)>
     8.217

> <r_qp_EA(eV)>
     0.578

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.011

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.178

> <i_qp_#NandO>
5

> <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>
21

> <r_qp_Jm>
1.902508

$$$$
ZTF_UY_156
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    0.0460    0.3110   -0.5420 C   0  0  0  0  0  0
   -0.7860    1.0760   -1.3600 C   0  0  0  0  0  0
   -0.9240    2.1350   -1.1540 H   0  0  0  0  0  0
   -1.4430    0.4920   -2.4390 C   0  0  0  0  0  0
   -2.2290    1.3500   -3.1590 O   0  0  0  0  0  0
   -2.9230    0.8150   -4.2790 C   0  0  0  0  0  0
   -3.4940    1.6290   -4.7380 H   0  0  0  0  0  0
   -3.6350    0.0430   -3.9700 H   0  0  0  0  0  0
   -2.2250    0.4340   -5.0310 H   0  0  0  0  0  0
   -1.2590   -0.8690   -2.6940 C   0  0  0  0  0  0
   -1.7730   -1.3240   -3.5320 H   0  0  0  0  0  0
   -0.4210   -1.6520   -1.8790 C   0  0  0  0  0  0
   -0.2100   -2.9890   -2.0890 O   0  0  0  0  0  0
   -0.8150   -3.6120   -3.2130 C   0  0  0  0  0  0
   -0.5030   -4.6610   -3.2220 H   0  0  0  0  0  0
   -0.4740   -3.1570   -4.1490 H   0  0  0  0  0  0
   -1.9060   -3.5910   -3.1350 H   0  0  0  0  0  0
    0.2360   -1.0510   -0.7890 C   0  0  0  0  0  0
    1.1360   -1.7940    0.1240 C   0  0  0  0  0  0
    1.3640   -2.9910   -0.0040 O   0  0  0  0  0  0
    1.7760   -1.0220    1.2240 C   0  0  0  0  0  0
    2.6840   -1.6420    2.2050 C   0  0  0  0  0  0
    1.4760    0.2780    1.3180 C   0  0  0  0  0  0
    1.8630    0.9370    2.0870 H   0  0  0  0  0  0
    0.6450    0.9850    0.4920 O   0  0  0  0  0  0
    3.9760   -1.1330    2.4120 C   0  0  0  0  0  0
    4.3330   -0.2820    1.8360 H   0  0  0  0  0  0
    4.8310   -1.7150    3.3530 C   0  0  0  0  0  0
    5.8250   -1.3020    3.4930 H   0  0  0  0  0  0
    4.3930   -2.8110    4.0900 C   0  0  0  0  0  0
    5.1920   -3.4080    5.0220 O   0  0  0  0  0  0
    6.0510   -2.9560    5.0330 H   0  0  0  0  0  0
    3.1200   -3.3350    3.8950 C   0  0  0  0  0  0
    2.7910   -4.1940    4.4720 H   0  0  0  0  0  0
    2.2680   -2.7540    2.9530 C   0  0  0  0  0  0
    1.2760   -3.1780    2.8060 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  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 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 18  2  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
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  2  0  0  0
 22 26  2  0  0  0
 22 35  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
M  END
> <s_m_entry_id>
756

> <s_m_entry_name>
CamMedNP_druglike.764

> <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>
   298.295

> <r_qp_dipole>
     4.358

> <r_qp_SASA>
   532.041

> <r_qp_FOSA>
   183.215

> <r_qp_FISA>
    88.785

> <r_qp_PISA>
   260.041

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   917.438

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0207050

> <r_qp_ACxDN^.5/SA>
   0.0089280

> <r_qp_glob>
   0.8582320

> <r_qp_QPpolrz>
    30.477

> <r_qp_QPlogPC16>
     9.418

> <r_qp_QPlogPoct>
    14.027

> <r_qp_QPlogPw>
     8.633

> <r_qp_QPlogPo/w>
     2.753

> <r_qp_QPlogS>
    -3.652

> <r_qp_CIQPlogS>
    -4.348

> <r_qp_QPlogHERG>
    -5.066

> <r_qp_QPPCaco>
  1425.458

> <r_qp_QPlogBB>
    -0.481

> <r_qp_QPPMDCK>
   725.699

> <r_qp_QPlogKp>
    -1.856

> <r_qp_IP(eV)>
     8.840

> <r_qp_EA(eV)>
     0.356

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.043

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.953

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.926887

$$$$
KN_UB_008
                    3D
 Structure written by MMmdl.
 40 41  0  0  1  0            999 V2000
    1.0940    0.5820   -0.1250 C   0  0  2  0  0  0
    1.5530    1.2330    1.1970 C   0  0  0  0  0  0
    1.9340    2.2470    1.0270 H   0  0  0  0  0  0
    2.3620    0.6670    1.6690 H   0  0  0  0  0  0
    0.7360    1.2860    1.9260 H   0  0  0  0  0  0
   -0.1300    1.3390   -0.5720 C   0  0  0  0  0  0
   -0.0160    2.4170   -0.6760 H   0  0  0  0  0  0
   -1.3290    0.8090   -0.8110 C   0  0  0  0  0  0
   -2.1890    1.4120   -1.0780 H   0  0  0  0  0  0
   -1.5270   -0.6490   -0.7380 C   0  0  0  0  0  0
   -2.6750   -1.0780   -0.6900 O   0  0  0  0  0  0
   -0.2880   -1.5530   -0.8220 C   0  0  0  0  0  0
    0.0520   -1.6930   -2.3100 C   0  0  0  0  0  0
   -0.8260   -2.0140   -2.8840 H   0  0  0  0  0  0
    0.8290   -2.4440   -2.4760 H   0  0  0  0  0  0
    0.3760   -0.7440   -2.7490 H   0  0  0  0  0  0
   -0.6890   -2.9480   -0.2880 C   0  0  0  0  0  0
   -0.9910   -2.8970    0.7640 H   0  0  0  0  0  0
    0.1230   -3.6760   -0.3720 H   0  0  0  0  0  0
   -1.5390   -3.3610   -0.8460 H   0  0  0  0  0  0
    0.8540   -0.9440    0.0640 C   0  0  1  0  0  0
    0.4670   -1.0580    1.0900 H   0  0  0  0  0  0
    2.1960   -1.7340    0.0320 C   0  0  0  0  0  0
    2.0540   -2.7750   -0.2780 H   0  0  0  0  0  0
    2.5020   -1.8010    1.0880 H   0  0  0  0  0  0
    3.3820   -1.1120   -0.7500 C   0  0  2  0  0  0
    3.4090   -1.4600   -2.2460 C   0  0  0  0  0  0
    4.3430   -1.1130   -2.7070 H   0  0  0  0  0  0
    2.6170   -0.9610   -2.8080 H   0  0  0  0  0  0
    3.3310   -2.5390   -2.4160 H   0  0  0  0  0  0
    4.6740   -1.6800   -0.1680 C   0  0  0  0  0  0
    4.8110   -2.7430   -0.3730 H   0  0  0  0  0  0
    5.6680   -1.0960    0.5130 C   0  0  0  0  0  0
    6.5430   -1.6770    0.7850 H   0  0  0  0  0  0
    3.3540    0.3070   -0.6120 O   0  0  0  0  0  0
    2.0750    0.7710   -1.1490 O   0  0  0  0  0  0
    5.7140    0.2960    0.9410 C   0  0  0  0  0  0
    6.8290    0.8760    0.4600 O   0  0  0  0  0  0
    6.8130    1.7930    0.8030 H   0  0  0  0  0  0
    4.9320    0.8690    1.6780 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 36  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  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  1  0  0  0
 12 17  1  0  0  0
 12 21  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  1  0  0  0
 17 20  1  0  0  0
 21 22  1  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
 26 35  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  2  0  0  0
 33 34  1  0  0  0
 33 37  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 40  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
757

> <s_m_entry_name>
CamMedNP_druglike.765

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   280.320

> <r_qp_dipole>
     3.989

> <r_qp_SASA>
   479.248

> <r_qp_FOSA>
   271.096

> <r_qp_FISA>
   133.882

> <r_qp_PISA>
    74.270

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   875.882

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0181710

> <r_qp_ACxDN^.5/SA>
   0.0114760

> <r_qp_glob>
   0.9237800

> <r_qp_QPpolrz>
    28.324

> <r_qp_QPlogPC16>
     8.401

> <r_qp_QPlogPoct>
    13.805

> <r_qp_QPlogPw>
     8.729

> <r_qp_QPlogPo/w>
     2.216

> <r_qp_QPlogS>
    -2.839

> <r_qp_CIQPlogS>
    -3.026

> <r_qp_QPlogHERG>
    -1.312

> <r_qp_QPPCaco>
   134.864

> <r_qp_QPlogBB>
    -0.603

> <r_qp_QPPMDCK>
    72.162

> <r_qp_QPlogKp>
    -3.533

> <r_qp_IP(eV)>
    10.551

> <r_qp_EA(eV)>
     0.336

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.244

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.042

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.275

> <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>
5

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.118914

$$$$
LBS_UY_051
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.3900    0.7280   -0.0300 C   0  0  0  0  0  0
    0.1760    1.4230   -0.1290 C   0  0  0  0  0  0
    0.1930    2.5080   -0.1080 H   0  0  0  0  0  0
   -1.0190    0.7140   -0.2530 C   0  0  0  0  0  0
   -2.2700    1.2570   -0.3580 O   0  0  0  0  0  0
   -2.3600    2.6770   -0.3400 C   0  0  0  0  0  0
   -3.4170    2.9460   -0.4320 H   0  0  0  0  0  0
   -1.8290    3.1180   -1.1900 H   0  0  0  0  0  0
   -1.9950    3.0840    0.6090 H   0  0  0  0  0  0
   -0.9860   -0.6850   -0.2770 C   0  0  0  0  0  0
   -1.9150   -1.2440   -0.3730 H   0  0  0  0  0  0
    0.2260   -1.3710   -0.1790 C   0  0  0  0  0  0
    0.2350   -2.4580   -0.2000 H   0  0  0  0  0  0
    1.4190   -0.6600   -0.0540 C   0  0  0  0  0  0
    2.5690   -1.3980    0.0340 O   0  0  0  0  0  0
    3.7610   -0.7320    0.1920 C   0  0  0  0  0  0
    3.8860    0.6600    0.2380 C   0  0  0  0  0  0
    2.6580    1.4560    0.0960 C   0  0  0  0  0  0
    2.6530    2.6810    0.0660 O   0  0  0  0  0  0
    4.8900   -1.5490    0.3150 C   0  0  0  0  0  0
    4.7840   -2.6310    0.2770 H   0  0  0  0  0  0
    6.1510   -0.9850    0.4960 C   0  0  0  0  0  0
    7.0140   -1.6360    0.5990 H   0  0  0  0  0  0
    6.2780    0.4020    0.5510 C   0  0  0  0  0  0
    7.5080    0.9670    0.7520 O   0  0  0  0  0  0
    8.1670    0.2670    0.8870 H   0  0  0  0  0  0
    5.1550    1.2300    0.4070 C   0  0  0  0  0  0
    5.3100    2.5880    0.5230 O   0  0  0  0  0  0
    5.7150    3.1550   -0.7230 C   0  0  0  0  0  0
    5.6770    4.2440   -0.6230 H   0  0  0  0  0  0
    5.0400    2.8660   -1.5370 H   0  0  0  0  0  0
    6.7440    2.8750   -0.9690 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 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  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 24  1  0  0  0
 24 25  1  0  0  0
 24 27  2  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
M  END
> <s_m_entry_id>
758

> <s_m_entry_name>
CamMedNP_druglike.766

> <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>
   272.257

> <r_qp_dipole>
     4.023

> <r_qp_SASA>
   473.320

> <r_qp_FOSA>
   170.356

> <r_qp_FISA>
    75.331

> <r_qp_PISA>
   227.633

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   810.901

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0199560

> <r_qp_ACxDN^.5/SA>
   0.0100350

> <r_qp_glob>
   0.8884960

> <r_qp_QPpolrz>
    26.546

> <r_qp_QPlogPC16>
     8.211

> <r_qp_QPlogPoct>
    12.616

> <r_qp_QPlogPw>
     8.400

> <r_qp_QPlogPo/w>
     2.163

> <r_qp_QPlogS>
    -2.813

> <r_qp_CIQPlogS>
    -3.713

> <r_qp_QPlogHERG>
    -4.422

> <r_qp_QPPCaco>
  1912.223

> <r_qp_QPlogBB>
    -0.253

> <r_qp_QPPMDCK>
   996.919

> <r_qp_QPlogKp>
    -1.818

> <r_qp_IP(eV)>
     8.783

> <r_qp_EA(eV)>
     0.862

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.175

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.841

> <i_qp_#NandO>
5

> <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>
20

> <r_qp_Jm>
6.373606

$$$$
LBS_UY_129
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.3030    0.5800   -0.1890 C   0  0  0  0  0  0
    0.0340    1.1310   -0.3880 C   0  0  0  0  0  0
   -0.0710    2.1240   -0.8190 H   0  0  0  0  0  0
   -1.1100    0.4090   -0.0370 C   0  0  0  0  0  0
   -2.2910    1.0550   -0.2820 O   0  0  0  0  0  0
   -3.4880    0.3610    0.0480 C   0  0  0  0  0  0
   -4.3310    1.0070   -0.2120 H   0  0  0  0  0  0
   -3.5420    0.1580    1.1230 H   0  0  0  0  0  0
   -3.5830   -0.5620   -0.5340 H   0  0  0  0  0  0
   -0.9720   -0.8660    0.5180 C   0  0  0  0  0  0
   -1.8320   -1.4620    0.8060 H   0  0  0  0  0  0
    0.3020   -1.4110    0.7160 C   0  0  0  0  0  0
    0.4010   -2.4040    1.1490 H   0  0  0  0  0  0
    1.4410   -0.6870    0.3620 C   0  0  0  0  0  0
    2.6500   -1.2890    0.5910 O   0  0  0  0  0  0
    3.7910   -0.6220    0.2140 C   0  0  0  0  0  0
    3.8070    0.6550   -0.3560 C   0  0  0  0  0  0
    2.5120    1.3270   -0.5500 C   0  0  0  0  0  0
    2.4080    2.4690   -0.9810 O   0  0  0  0  0  0
    4.9870   -1.3140    0.4330 C   0  0  0  0  0  0
    4.9670   -2.3060    0.8780 H   0  0  0  0  0  0
    6.2070   -0.7430    0.0740 C   0  0  0  0  0  0
    7.1230   -1.3000    0.2440 H   0  0  0  0  0  0
    6.2250    0.5250   -0.5020 C   0  0  0  0  0  0
    7.4150    1.0860   -0.8820 O   0  0  0  0  0  0
    8.1340    0.4520   -0.7280 H   0  0  0  0  0  0
    5.0330    1.2370   -0.7060 C   0  0  0  0  0  0
    5.0820    2.4580   -1.3290 O   0  0  0  0  0  0
    5.3880    3.4890   -0.3910 C   0  0  0  0  0  0
    5.2580    4.4500   -0.8970 H   0  0  0  0  0  0
    6.4280    3.4230   -0.0550 H   0  0  0  0  0  0
    4.7110    3.4660    0.4710 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 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  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 24  1  0  0  0
 24 25  1  0  0  0
 24 27  2  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
M  END
> <s_m_entry_id>
759

> <s_m_entry_name>
CamMedNP_druglike.767

> <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>
   272.257

> <r_qp_dipole>
     6.054

> <r_qp_SASA>
   470.157

> <r_qp_FOSA>
   170.152

> <r_qp_FISA>
    75.344

> <r_qp_PISA>
   224.661

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   808.937

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0453090

> <r_qp_ACxDN^.5/SA>
   0.0101030

> <r_qp_glob>
   0.8930290

> <r_qp_QPpolrz>
    26.439

> <r_qp_QPlogPC16>
     8.200

> <r_qp_QPlogPoct>
    12.933

> <r_qp_QPlogPw>
     8.373

> <r_qp_QPlogPo/w>
     2.149

> <r_qp_QPlogS>
    -2.759

> <r_qp_CIQPlogS>
    -3.713

> <r_qp_QPlogHERG>
    -4.334

> <r_qp_QPPCaco>
  1911.675

> <r_qp_QPlogBB>
    -0.247

> <r_qp_QPPMDCK>
   996.610

> <r_qp_QPlogKp>
    -1.829

> <r_qp_IP(eV)>
     8.764

> <r_qp_EA(eV)>
     0.837

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.178

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.929

> <i_qp_#NandO>
5

> <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>
20

> <r_qp_Jm>
7.02854

$$$$
LBS_UY_220
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.4780    0.6590    0.4520 C   0  0  0  0  0  0
    0.2720    1.3110    0.7220 C   0  0  0  0  0  0
    0.2710    2.2920    1.1920 H   0  0  0  0  0  0
   -0.9440    0.7060    0.3900 C   0  0  0  0  0  0
   -2.0530    1.4430    0.7050 O   0  0  0  0  0  0
   -3.3180    0.8690    0.4010 C   0  0  0  0  0  0
   -4.0910    1.5760    0.7170 H   0  0  0  0  0  0
   -3.4720   -0.0630    0.9550 H   0  0  0  0  0  0
   -3.4310    0.7120   -0.6770 H   0  0  0  0  0  0
   -0.9390   -0.5540   -0.2130 C   0  0  0  0  0  0
   -1.8590   -1.0610   -0.4880 H   0  0  0  0  0  0
    0.2730   -1.2010   -0.4800 C   0  0  0  0  0  0
    0.2670   -2.1820   -0.9490 H   0  0  0  0  0  0
    1.4830   -0.5930   -0.1460 C   0  0  0  0  0  0
    2.6240   -1.2920   -0.4370 O   0  0  0  0  0  0
    3.8350   -0.7290   -0.1100 C   0  0  0  0  0  0
    3.9830    0.5310    0.4810 C   0  0  0  0  0  0
    2.7600    1.2820    0.7960 C   0  0  0  0  0  0
    2.7760    2.3870    1.3240 O   0  0  0  0  0  0
    4.9590   -1.5130   -0.4030 C   0  0  0  0  0  0
    4.8370   -2.4920   -0.8620 H   0  0  0  0  0  0
    6.2360   -1.0530   -0.0910 C   0  0  0  0  0  0
    7.1100   -1.6640   -0.2960 H   0  0  0  0  0  0
    6.3790    0.1950    0.4990 C   0  0  0  0  0  0
    7.6360    0.6160    0.8350 O   0  0  0  0  0  0
    7.5100    1.4440    1.3380 H   0  0  0  0  0  0
    5.2680    1.0070    0.7590 C   0  0  0  0  0  0
    5.5150    2.2190    1.3510 O   0  0  0  0  0  0
    5.5800    3.2540    0.3640 C   0  0  0  0  0  0
    5.6360    4.2120    0.8880 H   0  0  0  0  0  0
    4.6950    3.2700   -0.2820 H   0  0  0  0  0  0
    6.4840    3.1460   -0.2450 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 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  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 24  1  0  0  0
 24 25  1  0  0  0
 24 27  2  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
M  END
> <s_m_entry_id>
760

> <s_m_entry_name>
CamMedNP_druglike.768

> <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>
   272.257

> <r_qp_dipole>
     4.240

> <r_qp_SASA>
   470.073

> <r_qp_FOSA>
   170.176

> <r_qp_FISA>
    76.154

> <r_qp_PISA>
   223.743

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   808.587

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0222350

> <r_qp_ACxDN^.5/SA>
   0.0101050

> <r_qp_glob>
   0.8929300

> <r_qp_QPpolrz>
    26.416

> <r_qp_QPlogPC16>
     8.196

> <r_qp_QPlogPoct>
    12.611

> <r_qp_QPlogPw>
     8.372

> <r_qp_QPlogPo/w>
     2.140

> <r_qp_QPlogS>
    -2.758

> <r_qp_CIQPlogS>
    -3.713

> <r_qp_QPlogHERG>
    -4.332

> <r_qp_QPPCaco>
  1878.156

> <r_qp_QPlogBB>
    -0.254

> <r_qp_QPPMDCK>
   977.736

> <r_qp_QPlogKp>
    -1.847

> <r_qp_IP(eV)>
     8.796

> <r_qp_EA(eV)>
     0.887

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.179

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.164

> <i_qp_#NandO>
5

> <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>
20

> <r_qp_Jm>
6.762439

$$$$
PTA_UDS_044
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.2720    0.7400   -0.1170 C   0  0  0  0  0  0
    0.0140    1.5100   -0.1220 C   0  0  0  0  0  0
    0.0090    2.7320   -0.1920 O   0  0  0  0  0  0
   -1.2460    0.7580    0.0040 C   0  0  0  0  0  0
   -1.1570   -0.5940    0.3280 C   0  0  0  0  0  0
    0.0250   -1.2600    0.5160 O   0  0  0  0  0  0
    1.2040   -0.6160    0.2150 C   0  0  0  0  0  0
   -2.5100    1.3350   -0.1680 C   0  0  0  0  0  0
   -2.6650    2.6380   -0.5630 O   0  0  0  0  0  0
   -2.9670    3.4690    0.5590 C   0  0  0  0  0  0
   -2.9110    4.5100    0.2290 H   0  0  0  0  0  0
   -2.2470    3.3310    1.3740 H   0  0  0  0  0  0
   -3.9840    3.2820    0.9180 H   0  0  0  0  0  0
   -3.6670    0.5590   -0.0350 C   0  0  0  0  0  0
   -4.6450    1.0040   -0.2030 H   0  0  0  0  0  0
   -3.5700   -0.7890    0.3030 C   0  0  0  0  0  0
   -4.4680   -1.3910    0.4130 H   0  0  0  0  0  0
   -2.3140   -1.3630    0.4860 C   0  0  0  0  0  0
   -2.2340   -2.4170    0.7440 H   0  0  0  0  0  0
    2.3700   -1.4050    0.2670 C   0  0  0  0  0  0
    2.1900   -2.7210    0.6090 O   0  0  0  0  0  0
    3.3440   -3.5490    0.6680 C   0  0  0  0  0  0
    3.0200   -4.5550    0.9530 H   0  0  0  0  0  0
    4.0440   -3.1970    1.4330 H   0  0  0  0  0  0
    3.8290   -3.6210   -0.3110 H   0  0  0  0  0  0
    3.6030   -0.8200   -0.0260 C   0  0  0  0  0  0
    4.5290   -1.3880   -0.0020 H   0  0  0  0  0  0
    3.6750    0.5310   -0.3680 C   0  0  0  0  0  0
    4.6470    0.9600   -0.5990 H   0  0  0  0  0  0
    2.5160    1.3080   -0.4140 C   0  0  0  0  0  0
    2.6260    2.6220   -0.7700 O   0  0  0  0  0  0
    3.5570    2.8580   -0.9090 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  7 20  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
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 26  2  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
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
761

> <s_m_entry_name>
CamMedNP_druglike.769

> <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>
   272.257

> <r_qp_dipole>
     4.639

> <r_qp_SASA>
   473.482

> <r_qp_FOSA>
   174.510

> <r_qp_FISA>
    70.932

> <r_qp_PISA>
   228.040

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   814.308

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0264280

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8906790

> <r_qp_QPpolrz>
    26.686

> <r_qp_QPlogPC16>
     8.003

> <r_qp_QPlogPoct>
    10.746

> <r_qp_QPlogPw>
     5.924

> <r_qp_QPlogPo/w>
     2.558

> <r_qp_QPlogS>
    -2.738

> <r_qp_CIQPlogS>
    -3.954

> <r_qp_QPlogHERG>
    -4.388

> <r_qp_QPPCaco>
  2105.015

> <r_qp_QPlogBB>
    -0.213

> <r_qp_QPPMDCK>
  1105.988

> <r_qp_QPlogKp>
    -1.735

> <r_qp_IP(eV)>
     8.751

> <r_qp_EA(eV)>
     0.642

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.149

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.834

> <i_qp_#NandO>
5

> <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>
20

> <r_qp_Jm>
9.157428

$$$$
LBS_UY_060_1
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    1.2160    0.4380    0.2060 C   0  0  2  0  0  0
    1.3190    0.2270    1.7370 C   0  0  0  0  0  0
    2.1920   -0.3700    2.0140 H   0  0  0  0  0  0
    0.4400   -0.2670    2.1540 H   0  0  0  0  0  0
    1.4010    1.1810    2.2680 H   0  0  0  0  0  0
   -0.0380    1.3170   -0.1050 C   0  0  0  0  0  0
    0.1870    2.0420   -0.8980 H   0  0  0  0  0  0
   -0.2940    1.9200    0.7760 H   0  0  0  0  0  0
   -1.2860    0.5560   -0.5480 C   0  0  0  0  0  0
   -1.2850    0.4460   -1.6400 H   0  0  0  0  0  0
   -2.1790    1.1570   -0.3300 H   0  0  0  0  0  0
   -1.3990   -0.8120    0.1040 C   0  0  1  0  0  0
   -1.4150   -0.6720    1.1900 H   0  0  0  0  0  0
   -2.6720   -1.3580   -0.2340 O   0  0  0  0  0  0
   -2.7910   -2.1740    0.2800 H   0  0  0  0  0  0
   -0.2270   -1.7520   -0.3150 C   0  0  0  0  0  0
   -0.5860   -2.5020   -1.6290 C   0  0  0  0  0  0
   -0.8200   -1.8020   -2.4370 H   0  0  0  0  0  0
   -1.4520   -3.1610   -1.4980 H   0  0  0  0  0  0
    0.2420   -3.1340   -1.9700 H   0  0  0  0  0  0
   -0.0650   -2.8430    0.7700 C   0  0  0  0  0  0
   -1.0160   -3.3510    0.9660 H   0  0  0  0  0  0
    0.2820   -2.4280    1.7200 H   0  0  0  0  0  0
    0.6460   -3.6180    0.4660 H   0  0  0  0  0  0
    1.0970   -0.9240   -0.5780 C   0  0  2  0  0  0
    1.0470   -0.6230   -1.6380 H   0  0  0  0  0  0
    2.3830   -1.7770   -0.4680 C   0  0  0  0  0  0
    2.2940   -2.6830   -1.0770 H   0  0  0  0  0  0
    2.5360   -2.1050    0.5670 H   0  0  0  0  0  0
    3.6150   -1.0170   -0.9320 C   0  0  0  0  0  0
    3.5700   -0.7960   -2.0030 H   0  0  0  0  0  0
    4.5160   -1.6120   -0.7500 H   0  0  0  0  0  0
    3.7140    0.2830   -0.1780 C   0  0  0  0  0  0
    4.7250    0.5680    0.4600 O   0  0  0  0  0  0
    2.5020    1.2070   -0.2950 C   0  0  2  0  0  0
    2.3800    1.3960   -1.3720 H   0  0  0  0  0  0
    2.7570    2.5660    0.4030 C   0  0  0  0  0  0
    3.6350    3.4820   -0.4180 C   0  0  0  0  0  0
    3.3330    3.5780   -1.4620 H   0  0  0  0  0  0
    4.6900    4.1980    0.0320 C   0  0  0  0  0  0
    5.1660    4.2120    1.4300 C   0  0  1  0  0  0
    6.0340    3.0690    1.9080 C   0  0  0  0  0  0
    5.8570    2.6750    2.9010 H   0  0  0  0  0  0
    6.4030    2.3410    1.1970 H   0  0  0  0  0  0
    4.4400    4.6150    2.1300 H   0  0  0  0  0  0
    6.5460    4.3970    1.7980 O   0  0  0  0  0  0
    1.8100    3.0980    0.5440 H   0  0  0  0  0  0
    3.1790    2.4100    1.4010 H   0  0  0  0  0  0
    5.3150    5.0650   -1.0230 C   0  0  0  0  0  0
    5.2240    4.8710   -2.2280 O   0  0  0  0  0  0
    5.9600    6.1090   -0.4370 O   0  0  0  0  0  0
    6.5960    7.0020   -1.3530 C   0  0  0  0  0  0
    7.0950    7.7830   -0.7740 H   0  0  0  0  0  0
    5.8530    7.4720   -2.0050 H   0  0  0  0  0  0
    7.3500    6.4720   -1.9440 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 35  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 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 25  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  1  0  0  0
 25 27  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
 30 33  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 46  1  0  0  0
 49 50  2  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
M  END
> <s_m_entry_id>
762

> <s_m_entry_name>
CamMedNP_druglike.770

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   350.454

> <r_qp_dipole>
     6.491

> <r_qp_SASA>
   594.198

> <r_qp_FOSA>
   487.590

> <r_qp_FISA>
   100.733

> <r_qp_PISA>
     5.875

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.380

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.700

> <r_qp_dip^2/V>
   0.0378040

> <r_qp_ACxDN^.5/SA>
   0.0129590

> <r_qp_glob>
   0.8748290

> <r_qp_QPpolrz>
    35.289

> <r_qp_QPlogPC16>
     9.623

> <r_qp_QPlogPoct>
    17.269

> <r_qp_QPlogPw>
     9.820

> <r_qp_QPlogPo/w>
     2.400

> <r_qp_QPlogS>
    -3.525

> <r_qp_CIQPlogS>
    -3.164

> <r_qp_QPlogHERG>
    -3.585

> <r_qp_QPPCaco>
  1098.114

> <r_qp_QPlogBB>
    -0.615

> <r_qp_QPPMDCK>
   547.375

> <r_qp_QPlogKp>
    -2.875

> <r_qp_IP(eV)>
    10.169

> <r_qp_EA(eV)>
     0.100

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.042

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.420

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.301

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
3

> <i_qp_#in56>
10

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.139345

$$$$
ZTF_UY_094
                    3D
 Structure written by MMmdl.
 31 34  0  0  1  0            999 V2000
    1.0610    0.5500   -0.2680 C   0  0  0  0  0  0
   -0.1920    1.1590   -0.2320 C   0  0  0  0  0  0
   -0.2780    2.2420   -0.2090 H   0  0  0  0  0  0
   -1.3380    0.3690   -0.2260 C   0  0  0  0  0  0
   -2.5460    1.0030   -0.1900 O   0  0  0  0  0  0
   -3.2530    0.3370   -0.1910 H   0  0  0  0  0  0
   -1.2500   -1.0220   -0.2550 C   0  0  0  0  0  0
   -2.1390   -1.6450   -0.2500 H   0  0  0  0  0  0
    0.0080   -1.6300   -0.2900 C   0  0  0  0  0  0
    0.0830   -2.7140   -0.3110 H   0  0  0  0  0  0
    1.1610   -0.8390   -0.2960 C   0  0  0  0  0  0
    2.4920   -1.4570   -0.3320 C   0  0  0  0  0  0
    2.6100   -2.6770   -0.3540 O   0  0  0  0  0  0
    3.6600   -0.5390   -0.3370 C   0  0  0  0  0  0
    5.0500   -1.0280   -0.3970 C   0  0  0  0  0  0
    3.3990    0.7750   -0.3140 C   0  0  0  0  0  0
    4.1600    1.5470   -0.3340 H   0  0  0  0  0  0
    2.1600    1.3690   -0.2740 O   0  0  0  0  0  0
    5.4280   -1.9650   -1.3870 C   0  0  0  0  0  0
    4.6940   -2.3300   -2.1040 H   0  0  0  0  0  0
    6.7400   -2.4460   -1.4670 C   0  0  0  0  0  0
    7.0280   -3.1660   -2.2250 H   0  0  0  0  0  0
    7.6510   -1.9780   -0.5480 C   0  0  0  0  0  0
    7.2960   -1.0710    0.4220 C   0  0  0  0  0  0
    6.0110   -0.5790    0.5260 C   0  0  0  0  0  0
    5.7650    0.1270    1.3120 H   0  0  0  0  0  0
    8.9620   -2.3330   -0.4720 O   0  0  0  0  0  0
    9.3920   -1.5470    0.6580 C   0  0  0  0  0  0
   10.2050   -0.8860    0.3370 H   0  0  0  0  0  0
    9.7750   -2.2240    1.4310 H   0  0  0  0  0  0
    8.3400   -0.7420    1.2300 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  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  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 19  2  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 18  1  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
 23 27  1  0  0  0
 24 25  2  0  0  0
 24 31  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
M  END
> <s_m_entry_id>
763

> <s_m_entry_name>
CamMedNP_druglike.771

> <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>
   282.252

> <r_qp_dipole>
     3.015

> <r_qp_SASA>
   454.594

> <r_qp_FOSA>
    70.790

> <r_qp_FISA>
    92.474

> <r_qp_PISA>
   291.330

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   793.387

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0114540

> <r_qp_ACxDN^.5/SA>
   0.0104490

> <r_qp_glob>
   0.9117270

> <r_qp_QPpolrz>
    27.095

> <r_qp_QPlogPC16>
     8.771

> <r_qp_QPlogPoct>
    12.969

> <r_qp_QPlogPw>
     9.126

> <r_qp_QPlogPo/w>
     2.023

> <r_qp_QPlogS>
    -2.662

> <r_qp_CIQPlogS>
    -4.145

> <r_qp_QPlogHERG>
    -4.350

> <r_qp_QPPCaco>
  1315.117

> <r_qp_QPlogBB>
    -0.299

> <r_qp_QPPMDCK>
   665.176

> <r_qp_QPlogKp>
    -2.006

> <r_qp_IP(eV)>
     8.876

> <r_qp_EA(eV)>
     0.636

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.166

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.612

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.180

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
6.070133

$$$$
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>
764

> <s_m_entry_name>
CamMedNP_druglike.772

> <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

$$$$
JFA_UY_006_1
                    3D
 Structure written by MMmdl.
 50 54  0  0  1  0            999 V2000
    1.4950    0.7680    0.6530 C   0  0  0  0  0  0
    0.3610    1.4010    1.2000 C   0  0  0  0  0  0
    0.4400    2.3930    1.6350 H   0  0  0  0  0  0
   -0.8740    0.7400    1.1780 C   0  0  0  0  0  0
   -1.7510    1.2260    1.5980 H   0  0  0  0  0  0
   -0.9880   -0.5330    0.6220 C   0  0  0  0  0  0
   -1.9560   -1.0290    0.6140 H   0  0  0  0  0  0
    0.1230   -1.1830    0.0750 C   0  0  0  0  0  0
    0.0290   -2.1730   -0.3590 H   0  0  0  0  0  0
    1.3510   -0.5100    0.1030 C   0  0  0  0  0  0
    2.5900   -0.9020   -0.3620 N   0  0  0  0  0  0
    2.7740   -1.7860   -0.8150 H   0  0  0  0  0  0
    3.5130    0.0800   -0.1170 C   0  0  0  0  0  0
    2.8610    1.1270    0.4990 C   0  0  0  0  0  0
    4.9630    0.0160   -0.4820 C   0  0  1  0  0  0
    5.0420   -0.1870   -1.5590 H   0  0  0  0  0  0
    5.5990    1.3360   -0.2880 N   0  0  0  0  0  0
    4.7680    2.5470   -0.1240 C   0  0  0  0  0  0
    4.3860    2.7920   -1.1240 H   0  0  0  0  0  0
    5.3850    3.3920    0.2000 H   0  0  0  0  0  0
    3.5980    2.3640    0.8570 C   0  0  0  0  0  0
    2.9430    3.2410    0.8220 H   0  0  0  0  0  0
    3.9820    2.2680    1.8790 H   0  0  0  0  0  0
    5.6820   -1.1080    0.2900 C   0  0  0  0  0  0
    5.5690   -2.0150   -0.3160 H   0  0  0  0  0  0
    5.1760   -1.3160    1.2440 H   0  0  0  0  0  0
    7.1710   -0.8160    0.5930 C   0  0  2  0  0  0
    7.1840   -0.2710    1.5510 H   0  0  0  0  0  0
    7.7220    0.1390   -0.4820 C   0  0  1  0  0  0
    7.5410   -0.2830   -1.4790 H   0  0  0  0  0  0
    6.9820    1.4640   -0.3630 C   0  0  0  0  0  0
    7.5710    2.5420   -0.3500 O   0  0  0  0  0  0
    8.0880   -2.0330    0.8120 C   0  0  0  0  0  0
    7.6090   -3.2910    0.9440 C   0  0  0  0  0  0
    6.5380   -3.4680    0.9010 H   0  0  0  0  0  0
    8.3820   -4.5490    1.1830 C   0  0  0  0  0  0
    7.6890   -5.3930    1.2730 H   0  0  0  0  0  0
    8.9460   -4.5000    2.1190 H   0  0  0  0  0  0
    9.0490   -4.7710    0.3440 H   0  0  0  0  0  0
    9.5580   -1.6180    0.9110 C   0  0  1  0  0  0
   10.4360   -2.7310    1.0530 O   0  0  0  0  0  0
   11.7670   -2.3380    1.3500 C   0  0  0  0  0  0
   12.3720   -3.2410    1.4690 H   0  0  0  0  0  0
   11.8020   -1.7730    2.2870 H   0  0  0  0  0  0
   12.1910   -1.7440    0.5350 H   0  0  0  0  0  0
    9.6720   -0.9810    1.8000 H   0  0  0  0  0  0
    9.9050   -0.8800   -0.2620 O   0  0  0  0  0  0
    9.2220    0.3670   -0.3230 C   0  0  0  0  0  0
    9.6130    0.9160   -1.1860 H   0  0  0  0  0  0
    9.4640    0.9620    0.5680 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  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 24  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 48  1  0  0  0
 31 32  2  0  0  0
 33 34  2  0  0  0
 33 40  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
M  END
> <s_m_entry_id>
765

> <s_m_entry_name>
CamMedNP_druglike.773

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   352.432

> <r_qp_dipole>
     4.205

> <r_qp_SASA>
   618.720

> <r_qp_FOSA>
   373.891

> <r_qp_FISA>
    52.216

> <r_qp_PISA>
   192.613

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1112.005

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0158980

> <r_qp_ACxDN^.5/SA>
   0.0103440

> <r_qp_glob>
   0.8389610

> <r_qp_QPpolrz>
    39.546

> <r_qp_QPlogPC16>
    10.500

> <r_qp_QPlogPoct>
    17.826

> <r_qp_QPlogPw>
    12.429

> <r_qp_QPlogPo/w>
     2.831

> <r_qp_QPlogS>
    -4.163

> <r_qp_CIQPlogS>
    -3.928

> <r_qp_QPlogHERG>
    -3.682

> <r_qp_QPPCaco>
  1926.562

> <r_qp_QPlogBB>
     0.009

> <r_qp_QPPMDCK>
  1720.217

> <r_qp_QPlogKp>
    -1.707

> <r_qp_IP(eV)>
     8.408

> <r_qp_EA(eV)>
     0.222

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.034

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    27.129

> <r_qp_PSA>
    54.979

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.475551

$$$$
LBS_UY_112
                    3D
 Structure written by MMmdl.
 43 47  0  0  1  0            999 V2000
    1.5280    0.3250    0.2560 C   0  0  0  0  0  0
    0.2610    0.7720    0.6440 C   0  0  0  0  0  0
    0.1230    1.7710    1.0500 H   0  0  0  0  0  0
   -0.8380   -0.0710    0.5010 C   0  0  0  0  0  0
   -2.0540    0.4010    0.8970 O   0  0  0  0  0  0
   -2.7320   -0.2760    0.7310 H   0  0  0  0  0  0
   -0.6930   -1.3470   -0.0360 C   0  0  0  0  0  0
   -1.5460   -2.0090   -0.1550 H   0  0  0  0  0  0
    0.5720   -1.7840   -0.4350 C   0  0  0  0  0  0
    0.6840   -2.7790   -0.8620 H   0  0  0  0  0  0
    1.6850   -0.9460   -0.2850 C   0  0  0  0  0  0
    3.0030   -1.4230   -0.7180 C   0  0  0  0  0  0
    3.1110   -2.3870   -1.4670 O   0  0  0  0  0  0
    4.1600   -0.7170   -0.1620 C   0  0  0  0  0  0
    4.0820    0.6430    0.5000 C   0  0  2  0  0  0
    4.3580    0.3860    1.8990 O   0  0  0  0  0  0
    2.6760    1.2470    0.3350 C   0  0  0  0  0  0
    2.4460    2.4480    0.2380 O   0  0  0  0  0  0
    5.3600   -1.3100   -0.1020 C   0  0  0  0  0  0
    5.5710   -2.2990   -0.4930 H   0  0  0  0  0  0
    6.3400   -0.5670    0.7560 C   0  0  1  0  0  0
    7.2670   -1.1370    0.8880 H   0  0  0  0  0  0
    6.6120    0.8770    0.2580 C   0  0  1  0  0  0
    7.2780    0.8840   -0.6120 H   0  0  0  0  0  0
    5.2280    1.5630   -0.0770 C   0  0  1  0  0  0
    5.1050    1.7220   -1.6150 C   0  0  0  0  0  0
    4.1500    2.1790   -1.8970 H   0  0  0  0  0  0
    5.1920    0.7690   -2.1460 H   0  0  0  0  0  0
    5.8970    2.3740   -2.0040 H   0  0  0  0  0  0
    5.6740   -0.2130    2.1190 C   0  0  2  0  0  0
    5.4890   -1.3950    3.0620 C   0  0  0  0  0  0
    4.7800   -2.1230    2.6520 H   0  0  0  0  0  0
    5.0720   -1.0620    4.0190 H   0  0  0  0  0  0
    6.4370   -1.9070    3.2560 H   0  0  0  0  0  0
    6.6090    0.8570    2.7050 C   0  0  0  0  0  0
    7.3480    0.4280    3.3910 H   0  0  0  0  0  0
    6.0550    1.6300    3.2460 H   0  0  0  0  0  0
    7.3390    1.4450    1.4900 C   0  0  0  0  0  0
    8.3750    1.0790    1.4920 H   0  0  0  0  0  0
    7.4070    2.5350    1.5200 H   0  0  0  0  0  0
    5.1640    2.9880    0.4880 C   0  0  0  0  0  0
    5.5190    3.7860   -0.1870 H   0  0  0  0  0  0
    4.8380    3.2800    1.6350 O   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  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  2  0  0  0
 12 14  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 25  1  0  0  0
 16 30  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 30  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 38  1  0  0  0
 25 26  1  0  0  0
 25 41  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 35  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
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
M  END
> <s_m_entry_id>
766

> <s_m_entry_name>
CamMedNP_druglike.774

> <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>
   338.359

> <r_qp_dipole>
     3.969

> <r_qp_SASA>
   533.763

> <r_qp_FOSA>
   249.048

> <r_qp_FISA>
   143.589

> <r_qp_PISA>
   141.126

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   970.413

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.500

> <r_qp_dip^2/V>
   0.0162340

> <r_qp_ACxDN^.5/SA>
   0.0140510

> <r_qp_glob>
   0.8880840

> <r_qp_QPpolrz>
    32.745

> <r_qp_QPlogPC16>
     9.609

> <r_qp_QPlogPoct>
    16.497

> <r_qp_QPlogPw>
    11.351

> <r_qp_QPlogPo/w>
     1.449

> <r_qp_QPlogS>
    -3.039

> <r_qp_CIQPlogS>
    -3.743

> <r_qp_QPlogHERG>
    -4.016

> <r_qp_QPPCaco>
   430.770

> <r_qp_QPlogBB>
    -0.771

> <r_qp_QPPMDCK>
   199.073

> <r_qp_QPlogKp>
    -3.477

> <r_qp_IP(eV)>
     9.613

> <r_qp_EA(eV)>
     0.984

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.231

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.576

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.217

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.093395

$$$$
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>
767

> <s_m_entry_name>
CamMedNP_druglike.775

> <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

$$$$
UB_MBA_59
                    3D
 Structure written by MMmdl.
 54 54  0  0  1  0            999 V2000
    3.0320   -1.3670    1.6740 C   0  0  1  0  0  0
    4.2080   -0.6020    1.3710 O   0  0  0  0  0  0
    5.2640   -0.8040    2.3050 C   0  0  0  0  0  0
    6.1090   -0.1790    2.0030 H   0  0  0  0  0  0
    5.5890   -1.8470    2.3110 H   0  0  0  0  0  0
    4.9490   -0.5000    3.3080 H   0  0  0  0  0  0
    2.8890   -1.4430    2.7600 H   0  0  0  0  0  0
    1.8500   -0.6270    1.0660 C   0  0  0  0  0  0
    1.7330    0.3410    1.5680 H   0  0  0  0  0  0
    2.0110   -0.4020    0.0070 H   0  0  0  0  0  0
    0.5720   -1.4170    1.2190 C   0  0  0  0  0  0
   -0.4560   -0.8450    1.5880 O   0  0  0  0  0  0
    0.5730   -2.8860    0.7730 C   0  0  1  0  0  0
    0.4250   -2.9170   -0.7750 C   0  0  0  0  0  0
   -0.8560   -2.3150   -1.3030 C   0  0  0  0  0  0
   -1.7570   -2.8700   -1.0380 H   0  0  0  0  0  0
   -1.0140   -1.2140   -2.0670 C   0  0  0  0  0  0
   -2.4110   -0.7870   -2.4880 C   0  0  0  0  0  0
   -2.9970   -1.5930   -3.6560 C   0  0  0  0  0  0
   -4.0480   -1.3150   -3.7850 H   0  0  0  0  0  0
   -3.0140   -2.6610   -3.4030 H   0  0  0  0  0  0
   -2.2360   -1.4310   -4.9440 C   0  0  0  0  0  0
   -1.3410   -2.0490   -5.0080 H   0  0  0  0  0  0
   -2.5450   -0.6420   -5.9900 C   0  0  0  0  0  0
   -1.6770   -0.6270   -7.2210 C   0  0  0  0  0  0
   -0.8320   -1.3190   -7.1430 H   0  0  0  0  0  0
   -1.2710    0.3760   -7.3870 H   0  0  0  0  0  0
   -2.2620   -0.9160   -8.1000 H   0  0  0  0  0  0
   -3.7260    0.2870   -6.0530 C   0  0  0  0  0  0
   -4.2690    0.3630   -5.1080 H   0  0  0  0  0  0
   -4.4300   -0.0500   -6.8210 H   0  0  0  0  0  0
   -3.3950    1.2990   -6.3100 H   0  0  0  0  0  0
   -2.4180    0.2840   -2.7320 H   0  0  0  0  0  0
   -3.0850   -0.8890   -1.6260 H   0  0  0  0  0  0
    0.0910   -0.3080   -2.5370 C   0  0  0  0  0  0
    1.0890   -0.6480   -2.2580 H   0  0  0  0  0  0
   -0.0420    0.6930   -2.1110 H   0  0  0  0  0  0
    0.0780   -0.2200   -3.6270 H   0  0  0  0  0  0
    0.4670   -3.9540   -1.1330 H   0  0  0  0  0  0
    1.2790   -2.4270   -1.2430 H   0  0  0  0  0  0
    1.8880   -3.5790    1.2320 C   0  0  0  0  0  0
    1.9920   -4.5350    0.7000 H   0  0  0  0  0  0
    1.8130   -3.8310    2.2990 H   0  0  0  0  0  0
    3.1670   -2.7640    1.0550 C   0  0  1  0  0  0
    3.4820   -2.6480   -0.3300 O   0  0  0  0  0  0
    4.1560   -1.9410   -0.3900 H   0  0  0  0  0  0
    4.0020   -3.3030    1.5140 H   0  0  0  0  0  0
   -0.5300   -3.6740    1.4940 C   0  0  0  0  0  0
   -0.8460   -3.4970    2.6660 O   0  0  0  0  0  0
   -1.0300   -4.6750    0.7150 O   0  0  0  0  0  0
   -2.0360   -5.4760    1.3410 C   0  0  0  0  0  0
   -2.3870   -6.2100    0.6100 H   0  0  0  0  0  0
   -2.8850   -4.8560    1.6460 H   0  0  0  0  0  0
   -1.6160   -6.0110    2.1980 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1  8  1  0  0  0
  1 44  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
  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 13  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 18 34  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 24  2  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 47  1  0  0  0
 45 46  1  0  0  0
 48 49  2  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
M  END
> <s_m_entry_id>
768

> <s_m_entry_name>
CamMedNP_druglike.776

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.443

> <r_qp_dipole>
     4.661

> <r_qp_SASA>
   648.628

> <r_qp_FOSA>
   556.380

> <r_qp_FISA>
    83.195

> <r_qp_PISA>
     9.053

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.067

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0184120

> <r_qp_ACxDN^.5/SA>
   0.0114090

> <r_qp_glob>
   0.8326070

> <r_qp_QPpolrz>
    36.022

> <r_qp_QPlogPC16>
    10.057

> <r_qp_QPlogPoct>
    16.787

> <r_qp_QPlogPw>
     8.896

> <r_qp_QPlogPo/w>
     3.031

> <r_qp_QPlogS>
    -4.070

> <r_qp_CIQPlogS>
    -3.194

> <r_qp_QPlogHERG>
    -4.284

> <r_qp_QPPCaco>
  1610.499

> <r_qp_QPlogBB>
    -0.719

> <r_qp_QPPMDCK>
   828.037

> <r_qp_QPlogKp>
    -2.253

> <r_qp_IP(eV)>
     9.336

> <r_qp_EA(eV)>
    -0.605

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.035

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.611

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.160765

$$$$
PTA_UDS_302_1
                    3D
 Structure written by MMmdl.
 57 57  0  0  1  0            999 V2000
    1.3310    0.6810   -0.2180 C   0  0  2  0  0  0
    2.2560    1.1130    0.9630 C   0  0  0  0  0  0
    3.6880    0.6500    0.9250 C   0  0  0  0  0  0
    3.8090   -0.4240    1.0720 H   0  0  0  0  0  0
    4.8040    1.3920    0.7840 C   0  0  0  0  0  0
    6.1620    0.7150    0.7940 C   0  0  0  0  0  0
    6.9460    0.9970    2.0790 C   0  0  0  0  0  0
    8.2290    0.2130    2.1160 C   0  0  0  0  0  0
    8.1120   -0.8180    2.4460 H   0  0  0  0  0  0
    9.4640    0.6510    1.8060 C   0  0  0  0  0  0
   10.6550   -0.2630    1.9270 C   0  0  0  0  0  0
   11.3870    0.1600    2.6230 H   0  0  0  0  0  0
   11.1360   -0.3920    0.9520 H   0  0  0  0  0  0
   10.3820   -1.2570    2.2960 H   0  0  0  0  0  0
    9.7890    2.0330    1.3100 C   0  0  0  0  0  0
    8.9030    2.6390    1.1030 H   0  0  0  0  0  0
   10.3560    1.9730    0.3750 H   0  0  0  0  0  0
   10.3970    2.5650    2.0480 H   0  0  0  0  0  0
    6.3480    0.7070    2.9530 H   0  0  0  0  0  0
    7.1320    2.0700    2.1930 H   0  0  0  0  0  0
    6.7350    1.0480   -0.0810 H   0  0  0  0  0  0
    6.0460   -0.3710    0.6710 H   0  0  0  0  0  0
    4.8300    2.8790    0.5590 C   0  0  0  0  0  0
    3.8520    3.2940    0.3080 H   0  0  0  0  0  0
    5.4950    3.1240   -0.2760 H   0  0  0  0  0  0
    5.1960    3.3930    1.4530 H   0  0  0  0  0  0
    1.8350    0.7220    1.9000 H   0  0  0  0  0  0
    2.2120    2.2020    1.0690 H   0  0  0  0  0  0
    1.8660    1.1600   -1.5940 C   0  0  0  0  0  0
    1.9830    2.2520   -1.5660 H   0  0  0  0  0  0
    1.1490    0.9570   -2.3980 H   0  0  0  0  0  0
   -0.0460    1.3720    0.0480 C   0  0  0  0  0  0
    0.0470    2.4590   -0.0770 H   0  0  0  0  0  0
   -0.3400    1.2340    1.0980 H   0  0  0  0  0  0
   -1.1830    0.8610   -0.8420 C   0  0  2  0  0  0
   -0.9590    1.0790   -1.8920 H   0  0  0  0  0  0
   -2.3660    1.5930   -0.5390 O   0  0  0  0  0  0
   -3.0600    1.3150   -1.1610 H   0  0  0  0  0  0
   -1.3720   -0.6580   -0.6680 C   0  0  2  0  0  0
   -2.1840   -1.0150   -1.3130 H   0  0  0  0  0  0
   -1.6550   -1.0580    0.6800 O   0  0  0  0  0  0
   -2.9650   -0.7510    1.1340 C   0  0  0  0  0  0
   -3.1630   -1.3540    2.0240 H   0  0  0  0  0  0
   -3.7180   -0.9940    0.3780 H   0  0  0  0  0  0
   -3.0360    0.2990    1.4250 H   0  0  0  0  0  0
   -0.0760   -1.3670   -1.0500 C   0  0  0  0  0  0
   -0.1670   -2.4440   -0.8630 H   0  0  0  0  0  0
    0.1660   -1.2270   -2.1080 H   0  0  0  0  0  0
    1.0760   -0.8430   -0.2070 C   0  0  0  0  0  0
    1.7940   -1.6320    0.4090 O   0  0  0  0  0  0
    3.1820    0.5950   -2.0810 C   0  0  0  0  0  0
    4.1300    1.2890   -2.4280 O   0  0  0  0  0  0
    3.1260   -0.7600   -2.1710 O   0  0  0  0  0  0
    4.3360   -1.3740   -2.6180 C   0  0  0  0  0  0
    4.1930   -2.4580   -2.5940 H   0  0  0  0  0  0
    5.1660   -1.1190   -1.9520 H   0  0  0  0  0  0
    4.5570   -1.0740   -3.6460 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 32  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  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  1  0  0  0
 15 18  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 51  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 46  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  2  0  0  0
 51 52  2  0  0  0
 51 53  1  0  0  0
 53 54  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
769

> <s_m_entry_name>
CamMedNP_druglike.777

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   352.470

> <r_qp_dipole>
     5.374

> <r_qp_SASA>
   646.780

> <r_qp_FOSA>
   549.455

> <r_qp_FISA>
    82.074

> <r_qp_PISA>
    15.252

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1204.752

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0239750

> <r_qp_ACxDN^.5/SA>
   0.0114410

> <r_qp_glob>
   0.8465910

> <r_qp_QPpolrz>
    36.427

> <r_qp_QPlogPC16>
    10.326

> <r_qp_QPlogPoct>
    17.038

> <r_qp_QPlogPw>
     8.706

> <r_qp_QPlogPo/w>
     3.209

> <r_qp_QPlogS>
    -3.876

> <r_qp_CIQPlogS>
    -3.471

> <r_qp_QPlogHERG>
    -4.087

> <r_qp_QPPCaco>
  1650.425

> <r_qp_QPlogBB>
    -0.742

> <r_qp_QPPMDCK>
   850.247

> <r_qp_QPlogKp>
    -2.114

> <r_qp_IP(eV)>
     9.281

> <r_qp_EA(eV)>
    -0.689

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.065

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.901

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.360507

$$$$
ZTF_UY_165_1
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.1850    0.6520    0.0940 C   0  0  0  0  0  0
    0.0930    1.4170    0.0420 N   0  0  0  0  0  0
   -1.0620    0.7250    0.0410 C   0  0  0  0  0  0
   -2.2270    1.4400   -0.0140 N   0  0  0  0  0  0
   -3.0960    0.9330   -0.0160 H   0  0  0  0  0  0
   -2.1730    2.4440   -0.0510 H   0  0  0  0  0  0
   -1.1600   -0.6270    0.0900 N   0  0  0  0  0  0
   -0.0140   -1.3420    0.1430 C   0  0  0  0  0  0
   -0.1170   -2.4200    0.1820 H   0  0  0  0  0  0
    2.5500   -1.1580    0.1960 C   0  0  0  0  0  0
    3.3930    0.0670    0.1570 C   0  0  0  0  0  0
    1.1840   -0.7160    0.1450 C   0  0  0  0  0  0
    2.5580    1.1250    0.1080 C   0  0  0  0  0  0
    2.9230   -2.3160    0.2680 O   0  0  0  0  0  0
    4.8880    0.1480    0.1780 C   0  0  0  0  0  0
    5.5220   -0.8150   -0.8420 C   0  0  0  0  0  0
    5.1220   -0.6510   -1.8500 H   0  0  0  0  0  0
    5.3450   -1.8640   -0.5810 H   0  0  0  0  0  0
    6.6090   -0.6740   -0.8900 H   0  0  0  0  0  0
    5.3980   -0.2070    1.5860 C   0  0  0  0  0  0
    5.1520   -1.2420    1.8520 H   0  0  0  0  0  0
    4.9600    0.4400    2.3550 H   0  0  0  0  0  0
    6.4870   -0.1040    1.6480 H   0  0  0  0  0  0
    5.3200    1.5970   -0.1960 C   0  0  0  0  0  0
    5.2630    1.7360   -1.2860 H   0  0  0  0  0  0
    6.3780    1.7560    0.0520 H   0  0  0  0  0  0
    4.4690    2.6980    0.4690 C   0  0  1  0  0  0
    4.9810    3.9550    0.0100 O   0  0  0  0  0  0
    4.5630    5.0610    0.7980 C   0  0  0  0  0  0
    5.0520    5.9590    0.4110 H   0  0  0  0  0  0
    4.8610    4.9260    1.8420 H   0  0  0  0  0  0
    3.4810    5.2040    0.7280 H   0  0  0  0  0  0
    4.5990    2.6340    1.5570 H   0  0  0  0  0  0
    2.9770    2.5470    0.1020 C   0  0  0  0  0  0
    2.7880    2.9840   -0.8860 H   0  0  0  0  0  0
    2.3750    3.1230    0.8150 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3  7  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 12  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 14  2  0  0  0
 11 13  2  0  0  0
 11 15  1  0  0  0
 13 34  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 27 34  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
M  END
> <s_m_entry_id>
770

> <s_m_entry_name>
CamMedNP_druglike.778

> <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>
   259.307

> <r_qp_dipole>
     5.051

> <r_qp_SASA>
   480.389

> <r_qp_FOSA>
   273.586

> <r_qp_FISA>
   139.929

> <r_qp_PISA>
    66.873

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   841.612

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0303190

> <r_qp_ACxDN^.5/SA>
   0.0182520

> <r_qp_glob>
   0.8973890

> <r_qp_QPpolrz>
    26.882

> <r_qp_QPlogPC16>
     8.118

> <r_qp_QPlogPoct>
    15.237

> <r_qp_QPlogPw>
    10.877

> <r_qp_QPlogPo/w>
     1.086

> <r_qp_QPlogS>
    -2.770

> <r_qp_CIQPlogS>
    -2.642

> <r_qp_QPlogHERG>
    -3.511

> <r_qp_QPPCaco>
   466.605

> <r_qp_QPlogBB>
    -0.715

> <r_qp_QPPMDCK>
   217.032

> <r_qp_QPlogKp>
    -3.671

> <r_qp_IP(eV)>
     9.143

> <r_qp_EA(eV)>
     1.328

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.260

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.074

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.569

> <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>
4

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.09399

$$$$
JFA_UY_013_1
                    3D
 Structure written by MMmdl.
 47 48  0  0  1  0            999 V2000
    0.9680    1.0480   -0.8730 C   0  0  0  0  0  0
    2.2120    1.6060   -0.9350 O   0  0  0  0  0  0
    2.2510    2.3350   -0.2960 H   0  0  0  0  0  0
   -0.0040    1.5400   -0.0080 C   0  0  0  0  0  0
    0.1930    2.3880    0.6410 H   0  0  0  0  0  0
   -1.2670    0.9400    0.0220 C   0  0  0  0  0  0
   -2.0220    1.3510    0.6880 H   0  0  0  0  0  0
   -1.5570   -0.1580   -0.8020 C   0  0  0  0  0  0
   -2.8800   -0.7920   -0.8240 C   0  0  0  0  0  0
   -3.2280   -1.1270   -1.8000 H   0  0  0  0  0  0
   -3.6320   -0.9810    0.2650 C   0  0  0  0  0  0
   -3.3160   -0.6840    1.2580 H   0  0  0  0  0  0
   -0.5670   -0.6270   -1.6780 C   0  0  0  0  0  0
   -0.7680   -1.4670   -2.3390 H   0  0  0  0  0  0
    0.6960   -0.0290   -1.7090 C   0  0  0  0  0  0
    1.4610   -0.4000   -2.3840 H   0  0  0  0  0  0
   -4.9530   -1.6190    0.1410 C   0  0  0  0  0  0
   -5.5140   -1.6360    1.3740 O   0  0  0  0  0  0
   -6.8530   -2.1580    1.5800 C   0  0  2  0  0  0
   -7.1730   -2.0450    3.0670 C   0  0  0  0  0  0
   -8.1570   -2.4060    3.3680 H   0  0  0  0  0  0
   -6.3780   -1.5540    4.0280 C   0  0  0  0  0  0
   -6.7130   -1.5240    5.0610 H   0  0  0  0  0  0
   -5.3840   -1.1750    3.8160 H   0  0  0  0  0  0
   -6.9010   -3.6530    1.2220 C   0  0  0  0  0  0
   -7.8590   -4.1070    1.5010 H   0  0  0  0  0  0
   -6.0970   -4.2020    1.7270 H   0  0  0  0  0  0
   -6.7660   -3.8210    0.1490 H   0  0  0  0  0  0
   -7.9050   -1.3590    0.7720 C   0  0  0  0  0  0
   -7.8590    0.1570    1.0140 C   0  0  0  0  0  0
   -8.8020    0.8720    0.0970 C   0  0  1  0  0  0
   -9.8410    0.6910    0.3440 H   0  0  0  0  0  0
   -6.8400    0.5380    0.8990 H   0  0  0  0  0  0
   -8.1560    0.3790    2.0460 H   0  0  0  0  0  0
   -8.9150   -1.7280    1.0010 H   0  0  0  0  0  0
   -7.7680   -1.5420   -0.3000 H   0  0  0  0  0  0
   -5.4350   -2.0290   -0.9020 O   0  0  0  0  0  0
   -8.4170    2.2200   -0.2130 O   0  0  0  0  0  0
   -8.4480    1.3030   -1.3180 C   0  0  0  0  0  0
   -7.1030    1.0270   -1.9160 C   0  0  0  0  0  0
   -6.2920    1.1020   -1.1860 H   0  0  0  0  0  0
   -6.8840    1.7430   -2.7140 H   0  0  0  0  0  0
   -7.0830    0.0210   -2.3480 H   0  0  0  0  0  0
   -9.5620    1.5610   -2.2850 C   0  0  0  0  0  0
   -9.3150    2.4010   -2.9420 H   0  0  0  0  0  0
  -10.5010    1.8020   -1.7740 H   0  0  0  0  0  0
   -9.7360    0.6770   -2.9060 H   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  6  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 17  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 37  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 19 29  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
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 29 36  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 38  1  0  0  0
 31 39  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
M  END
> <s_m_entry_id>
771

> <s_m_entry_name>
CamMedNP_druglike.779

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   316.396

> <r_qp_dipole>
     1.829

> <r_qp_SASA>
   600.358

> <r_qp_FOSA>
   326.371

> <r_qp_FISA>
    72.671

> <r_qp_PISA>
   201.315

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1093.659

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0030570

> <r_qp_ACxDN^.5/SA>
   0.0079120

> <r_qp_glob>
   0.8550860

> <r_qp_QPpolrz>
    33.758

> <r_qp_QPlogPC16>
    10.563

> <r_qp_QPlogPoct>
    14.632

> <r_qp_QPlogPw>
     7.186

> <r_qp_QPlogPo/w>
     3.901

> <r_qp_QPlogS>
    -4.031

> <r_qp_CIQPlogS>
    -3.981

> <r_qp_QPlogHERG>
    -4.837

> <r_qp_QPPCaco>
  2026.554

> <r_qp_QPlogBB>
    -0.642

> <r_qp_QPPMDCK>
  1061.498

> <r_qp_QPlogKp>
    -1.286

> <r_qp_IP(eV)>
     9.186

> <r_qp_EA(eV)>
     0.575

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.299

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.349

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
3

> <i_qp_#in56>
6

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
1.526536

$$$$
AN_UY_077_1
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
    1.2090    0.5900   -0.7480 C   0  0  0  0  0  0
    0.0180    1.1790   -1.1800 C   0  0  0  0  0  0
   -0.1300    2.2540   -1.0960 H   0  0  0  0  0  0
   -0.9920    0.3840   -1.7160 C   0  0  0  0  0  0
   -1.9230    0.8360   -2.0470 H   0  0  0  0  0  0
   -0.8090   -0.9940   -1.8220 C   0  0  0  0  0  0
   -1.6120   -1.6030   -2.2340 H   0  0  0  0  0  0
    0.3890   -1.5940   -1.4000 C   0  0  0  0  0  0
    0.5420   -3.0950   -1.5070 C   0  0  0  0  0  0
    0.1450   -3.7980   -0.2380 C   0  0  0  0  0  0
    0.8610   -3.6780    0.5740 H   0  0  0  0  0  0
   -0.9500   -4.5510   -0.0120 C   0  0  0  0  0  0
   -1.1660   -5.1970    1.3320 C   0  0  0  0  0  0
   -1.2360   -6.2840    1.2220 H   0  0  0  0  0  0
   -2.0950   -4.8330    1.7840 H   0  0  0  0  0  0
   -0.3520   -4.9860    2.0330 H   0  0  0  0  0  0
   -2.0450   -4.8160   -1.0070 C   0  0  0  0  0  0
   -1.9190   -4.2790   -1.9490 H   0  0  0  0  0  0
   -3.0120   -4.5120   -0.5920 H   0  0  0  0  0  0
   -2.0910   -5.8860   -1.2380 H   0  0  0  0  0  0
    1.5850   -3.3480   -1.7380 H   0  0  0  0  0  0
   -0.0180   -3.4580   -2.3750 H   0  0  0  0  0  0
    1.4000   -0.7830   -0.8530 C   0  0  0  0  0  0
    2.5470   -1.4060   -0.4350 O   0  0  0  0  0  0
    3.5730   -0.6590    0.0980 C   0  0  0  0  0  0
    3.5100    0.7320    0.2540 C   0  0  0  0  0  0
    2.2770    1.4140   -0.1720 C   0  0  0  0  0  0
    2.1040    2.6220   -0.0660 O   0  0  0  0  0  0
    4.7250   -1.3710    0.4900 C   0  0  0  0  0  0
    5.8050   -0.6740    1.0370 C   0  0  0  0  0  0
    5.7440    0.7100    1.1940 C   0  0  0  0  0  0
    6.6000    1.2250    1.6220 H   0  0  0  0  0  0
    4.6020    1.4120    0.8040 C   0  0  0  0  0  0
    4.5820    2.7680    0.9710 O   0  0  0  0  0  0
    5.4100    3.0700    1.3760 H   0  0  0  0  0  0
    4.8250   -2.8200    0.3460 C   0  0  0  0  0  0
    3.9970   -3.3870   -0.0650 H   0  0  0  0  0  0
    5.9540   -3.4220    0.7250 C   0  0  0  0  0  0
    6.0370   -4.5010    0.6170 H   0  0  0  0  0  0
    7.1360   -2.6820    1.3000 C   0  0  0  0  0  0
    8.3520   -2.8800    0.3860 C   0  0  0  0  0  0
    8.1670   -2.4530   -0.6070 H   0  0  0  0  0  0
    8.6060   -3.9380    0.2640 H   0  0  0  0  0  0
    9.2300   -2.3580    0.7860 H   0  0  0  0  0  0
    7.4460   -3.2300    2.6980 C   0  0  0  0  0  0
    8.3080   -2.7150    3.1380 H   0  0  0  0  0  0
    7.6610   -4.3050    2.6800 H   0  0  0  0  0  0
    6.6050   -3.0590    3.3800 H   0  0  0  0  0  0
    6.9680   -1.2580    1.4530 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  1 27  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 23  2  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 12 17  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  1  0  0  0
 17 20  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 36  1  0  0  0
 30 31  1  0  0  0
 30 49  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
772

> <s_m_entry_name>
CamMedNP_druglike.780

> <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>
   362.424

> <r_qp_dipole>
     4.906

> <r_qp_SASA>
   648.939

> <r_qp_FOSA>
   336.802

> <r_qp_FISA>
    83.603

> <r_qp_PISA>
   228.533

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1167.017

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0206220

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8260620

> <r_qp_QPpolrz>
    40.806

> <r_qp_QPlogPC16>
    11.256

> <r_qp_QPlogPoct>
    15.159

> <r_qp_QPlogPw>
     5.697

> <r_qp_QPlogPo/w>
     5.137

> <r_qp_QPlogS>
    -6.455

> <r_qp_CIQPlogS>
    -6.392

> <r_qp_QPlogHERG>
    -5.436

> <r_qp_QPPCaco>
  1596.208

> <r_qp_QPlogBB>
    -0.434

> <r_qp_QPPMDCK>
   820.098

> <r_qp_QPlogKp>
    -1.967

> <r_qp_IP(eV)>
     8.800

> <r_qp_EA(eV)>
     0.579

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     1.076

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.679

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.00137

$$$$
PTA_UDS_066_1
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    0.9850    0.8390    0.8390 C   0  0  0  0  0  0
    1.8400    1.4860    1.0310 H   0  0  0  0  0  0
   -0.2990    1.3190    1.0890 C   0  0  0  0  0  0
   -0.4210    2.3270    1.4730 H   0  0  0  0  0  0
   -1.3950    0.4970    0.8420 C   0  0  0  0  0  0
   -2.6610    0.9530    1.0880 O   0  0  0  0  0  0
   -2.6130    1.8570    1.4400 H   0  0  0  0  0  0
   -1.2320   -0.8050    0.3480 C   0  0  0  0  0  0
    0.0680   -1.2940    0.1270 C   0  0  0  0  0  0
    1.1750   -0.4610    0.3470 C   0  0  0  0  0  0
    2.5820   -0.8800    0.1070 C   0  0  0  0  0  0
    2.8880   -1.8420   -1.0250 C   0  0  0  0  0  0
    4.3110   -1.6500   -1.5510 C   0  0  0  0  0  0
    4.5970   -2.5800   -2.7030 C   0  0  0  0  0  0
    5.0440   -1.8230   -0.7520 H   0  0  0  0  0  0
    4.4620   -0.6100   -1.8690 H   0  0  0  0  0  0
    2.1780   -1.6780   -1.8430 H   0  0  0  0  0  0
    2.7700   -2.8650   -0.6500 H   0  0  0  0  0  0
    3.4640   -0.4140    0.8250 O   0  0  0  0  0  0
    5.0940   -3.8690   -2.4680 C   0  0  0  0  0  0
    5.3000   -4.1990   -1.4520 H   0  0  0  0  0  0
    5.3290   -4.7480   -3.5310 C   0  0  0  0  0  0
    5.7140   -5.7360   -3.2980 H   0  0  0  0  0  0
    5.0650   -4.3500   -4.8420 C   0  0  0  0  0  0
    5.2440   -5.1100   -5.9660 O   0  0  0  0  0  0
    5.7690   -6.4180   -5.7800 C   0  0  0  0  0  0
    5.8610   -6.8850   -6.7660 H   0  0  0  0  0  0
    5.0900   -7.0350   -5.1830 H   0  0  0  0  0  0
    6.7690   -6.3840   -5.3350 H   0  0  0  0  0  0
    4.5660   -3.0670   -5.0780 C   0  0  0  0  0  0
    4.3540   -2.7490   -6.0960 H   0  0  0  0  0  0
    4.3310   -2.1870   -4.0190 C   0  0  0  0  0  0
    3.9350   -1.1960   -4.2280 H   0  0  0  0  0  0
   -2.4370   -1.6710    0.1020 C   0  0  0  0  0  0
   -3.2220   -1.0990   -0.4070 H   0  0  0  0  0  0
   -2.8400   -2.0030    1.0660 H   0  0  0  0  0  0
   -2.0770   -2.8680   -0.7610 C   0  0  0  0  0  0
   -1.9460   -2.5170   -1.7940 H   0  0  0  0  0  0
   -2.9040   -3.5880   -0.7690 H   0  0  0  0  0  0
   -0.7740   -3.5160   -0.2820 C   0  0  0  0  0  0
   -0.3750   -4.6210   -1.2720 C   0  0  0  0  0  0
   -0.2210   -4.2080   -2.2760 H   0  0  0  0  0  0
   -1.1360   -5.4060   -1.3320 H   0  0  0  0  0  0
    0.5780   -5.0800   -0.9830 H   0  0  0  0  0  0
   -0.8900   -4.1360    1.1190 C   0  0  0  0  0  0
    0.0480   -4.6260    1.4030 H   0  0  0  0  0  0
   -1.6940   -4.8780    1.1620 H   0  0  0  0  0  0
   -1.0770   -3.3810    1.8890 H   0  0  0  0  0  0
    0.3110   -2.5750   -0.2900 O   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  1  0  0  0
  5  8  2  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 19  2  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
 14 20  2  0  0  0
 14 32  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
 24 30  1  0  0  0
 25 26  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  2  0  0  0
 32 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 45  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
773

> <s_m_entry_name>
CamMedNP_druglike.781

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.418

> <r_qp_dipole>
     4.101

> <r_qp_SASA>
   625.336

> <r_qp_FOSA>
   322.375

> <r_qp_FISA>
    80.809

> <r_qp_PISA>
   222.153

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.546

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0148490

> <r_qp_ACxDN^.5/SA>
   0.0067960

> <r_qp_glob>
   0.8402760

> <r_qp_QPpolrz>
    37.439

> <r_qp_QPlogPC16>
    11.104

> <r_qp_QPlogPoct>
    15.948

> <r_qp_QPlogPw>
     7.612

> <r_qp_QPlogPo/w>
     4.317

> <r_qp_QPlogS>
    -5.143

> <r_qp_CIQPlogS>
    -5.196

> <r_qp_QPlogHERG>
    -5.176

> <r_qp_QPPCaco>
  1696.651

> <r_qp_QPlogBB>
    -0.561

> <r_qp_QPPMDCK>
   876.017

> <r_qp_QPlogKp>
    -1.650

> <r_qp_IP(eV)>
     8.959

> <r_qp_EA(eV)>
     0.161

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.624

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.660

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.05481

$$$$
PTA_UDS_067_1
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    0.9180    0.8950    0.7510 C   0  0  0  0  0  0
    1.7570    1.5700    0.9070 H   0  0  0  0  0  0
   -0.3760    1.3510    0.9900 C   0  0  0  0  0  0
   -0.5350    2.3710    1.3300 H   0  0  0  0  0  0
   -1.4670    0.5030    0.8010 C   0  0  0  0  0  0
   -2.6860    1.0650    1.0730 O   0  0  0  0  0  0
   -1.2820   -0.8140    0.3520 C   0  0  0  0  0  0
    0.0340   -1.2750    0.1430 C   0  0  0  0  0  0
    1.1300   -0.4190    0.3180 C   0  0  0  0  0  0
    2.5390   -0.8280    0.0850 C   0  0  0  0  0  0
    2.8490   -1.8200   -1.0180 C   0  0  0  0  0  0
    4.2600   -1.6150   -1.5690 C   0  0  0  0  0  0
    4.5460   -2.5650   -2.7050 C   0  0  0  0  0  0
    5.0080   -1.7570   -0.7780 H   0  0  0  0  0  0
    4.3880   -0.5800   -1.9130 H   0  0  0  0  0  0
    2.1240   -1.6980   -1.8310 H   0  0  0  0  0  0
    2.7550   -2.8320   -0.6080 H   0  0  0  0  0  0
    3.4200   -0.3270    0.7820 O   0  0  0  0  0  0
    5.0830   -3.8340   -2.4530 C   0  0  0  0  0  0
    5.3200   -4.1350   -1.4340 H   0  0  0  0  0  0
    5.3170   -4.7320   -3.5000 C   0  0  0  0  0  0
    5.7330   -5.7030   -3.2530 H   0  0  0  0  0  0
    5.0120   -4.3720   -4.8130 C   0  0  0  0  0  0
    5.1850   -5.1540   -5.9230 O   0  0  0  0  0  0
    5.7510   -6.4430   -5.7200 C   0  0  0  0  0  0
    5.8320   -6.9300   -6.6960 H   0  0  0  0  0  0
    5.1030   -7.0630   -5.0920 H   0  0  0  0  0  0
    6.7590   -6.3700   -5.2990 H   0  0  0  0  0  0
    4.4740   -3.1080   -5.0670 C   0  0  0  0  0  0
    4.2310   -2.8200   -6.0870 H   0  0  0  0  0  0
    4.2400   -2.2100   -4.0230 C   0  0  0  0  0  0
    3.8130   -1.2350   -4.2460 H   0  0  0  0  0  0
    0.2710   -2.5780   -0.2050 O   0  0  0  0  0  0
   -0.5310   -3.1110   -0.0890 H   0  0  0  0  0  0
   -3.8190    0.1840    1.1420 C   0  0  0  0  0  0
   -3.9060   -0.4170    2.5530 C   0  0  0  0  0  0
   -3.0070   -0.9860    2.8140 H   0  0  0  0  0  0
   -4.7720   -1.0790    2.6530 H   0  0  0  0  0  0
   -3.9870    0.3760    3.3060 H   0  0  0  0  0  0
   -3.7600   -0.8810    0.0410 C   0  0  0  0  0  0
   -3.7780   -0.3860   -0.9400 H   0  0  0  0  0  0
   -4.6310   -1.5470    0.0800 H   0  0  0  0  0  0
   -2.4790   -1.6970    0.1320 C   0  0  0  0  0  0
   -5.0550    1.0670    0.9120 C   0  0  0  0  0  0
   -5.0040    1.5630   -0.0640 H   0  0  0  0  0  0
   -5.1080    1.8670    1.6600 H   0  0  0  0  0  0
   -5.9820    0.4870    0.9580 H   0  0  0  0  0  0
   -2.3690   -2.2620   -0.8010 H   0  0  0  0  0  0
   -2.5460   -2.4190    0.9550 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  1  0  0  0
  5  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 18  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 13 19  2  0  0  0
 13 31  1  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
 23 29  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 43 48  1  0  0  0
 43 49  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
M  END
> <s_m_entry_id>
774

> <s_m_entry_name>
CamMedNP_druglike.782

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.418

> <r_qp_dipole>
     6.574

> <r_qp_SASA>
   648.926

> <r_qp_FOSA>
   356.752

> <r_qp_FISA>
    63.410

> <r_qp_PISA>
   228.765

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1142.574

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0378250

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8145030

> <r_qp_QPpolrz>
    37.904

> <r_qp_QPlogPC16>
    10.883

> <r_qp_QPlogPoct>
    14.260

> <r_qp_QPlogPw>
     5.146

> <r_qp_QPlogPo/w>
     4.996

> <r_qp_QPlogS>
    -5.836

> <r_qp_CIQPlogS>
    -5.559

> <r_qp_QPlogHERG>
    -5.625

> <r_qp_QPPCaco>
  2480.766

> <r_qp_QPlogBB>
    -0.435

> <r_qp_QPPMDCK>
  1320.841

> <r_qp_QPlogKp>
    -1.306

> <r_qp_IP(eV)>
     8.946

> <r_qp_EA(eV)>
     0.176

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.811

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.285

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.024544

$$$$
PTA_UDS_071_1
                    3D
 Structure written by MMmdl.
 52 53  0  0  1  0            999 V2000
    1.2120    0.3440    0.8750 C   0  0  0  0  0  0
    2.0000    1.0440    1.1510 H   0  0  0  0  0  0
    0.1450    0.1480    1.7500 C   0  0  0  0  0  0
    0.1460    0.7090    2.6790 H   0  0  0  0  0  0
   -0.8820   -0.7430    1.4240 C   0  0  0  0  0  0
   -1.9600   -0.9960    2.2340 O   0  0  0  0  0  0
   -1.9840   -0.3920    3.5210 C   0  0  0  0  0  0
   -2.8820   -0.7440    4.0380 H   0  0  0  0  0  0
   -2.0530    0.6980    3.4420 H   0  0  0  0  0  0
   -1.1170   -0.6940    4.1180 H   0  0  0  0  0  0
   -0.8530   -1.4380    0.1890 C   0  0  0  0  0  0
    0.2430   -1.2340   -0.6810 C   0  0  0  0  0  0
    1.2760   -0.3540   -0.3350 C   0  0  0  0  0  0
    2.4630   -0.0940   -1.1900 C   0  0  0  0  0  0
    3.0360   -1.2180   -2.0290 C   0  0  0  0  0  0
    4.5310   -1.0160   -2.2820 C   0  0  0  0  0  0
    5.1180   -2.1670   -3.0600 C   0  0  0  0  0  0
    5.0670   -0.9030   -1.3300 H   0  0  0  0  0  0
    4.7050   -0.0800   -2.8300 H   0  0  0  0  0  0
    2.5010   -1.2460   -2.9850 H   0  0  0  0  0  0
    2.8850   -2.1720   -1.5090 H   0  0  0  0  0  0
    2.9640    1.0280   -1.1700 O   0  0  0  0  0  0
    5.6450   -3.2810   -2.3940 C   0  0  0  0  0  0
    5.6530   -3.3140   -1.3060 H   0  0  0  0  0  0
    6.1590   -4.3660   -3.1120 C   0  0  0  0  0  0
    6.5520   -5.2060   -2.5500 H   0  0  0  0  0  0
    6.1490   -4.3520   -4.5070 C   0  0  0  0  0  0
    6.6120   -5.3450   -5.3260 O   0  0  0  0  0  0
    7.2070   -6.4730   -4.6960 C   0  0  0  0  0  0
    7.5440   -7.1560   -5.4820 H   0  0  0  0  0  0
    6.4780   -7.0100   -4.0800 H   0  0  0  0  0  0
    8.0840   -6.1820   -4.1090 H   0  0  0  0  0  0
    5.6210   -3.2430   -5.1740 C   0  0  0  0  0  0
    5.6070   -3.2250   -6.2610 H   0  0  0  0  0  0
    5.1070   -2.1590   -4.4590 C   0  0  0  0  0  0
    4.6950   -1.3110   -5.0020 H   0  0  0  0  0  0
   -1.9770   -2.4050   -0.1420 C   0  0  0  0  0  0
   -2.2160   -2.3450   -1.2110 H   0  0  0  0  0  0
   -2.9100   -2.0830    0.3300 H   0  0  0  0  0  0
   -1.6200   -3.8280    0.1970 C   0  0  0  0  0  0
   -0.8080   -4.2440   -0.3980 H   0  0  0  0  0  0
   -2.1780   -4.6270    1.1290 C   0  0  0  0  0  0
   -1.6760   -6.0340    1.3270 C   0  0  0  0  0  0
   -0.8550   -6.2850    0.6460 H   0  0  0  0  0  0
   -2.4830   -6.7520    1.1510 H   0  0  0  0  0  0
   -1.3090   -6.1650    2.3500 H   0  0  0  0  0  0
   -3.2990   -4.2410    2.0530 C   0  0  0  0  0  0
   -2.9660   -4.3050    3.0940 H   0  0  0  0  0  0
   -4.1460   -4.9240    1.9210 H   0  0  0  0  0  0
   -3.6750   -3.2290    1.8940 H   0  0  0  0  0  0
    0.3220   -1.8620   -1.8960 O   0  0  0  0  0  0
   -0.4270   -2.4600   -2.0350 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  5  1  0  0  0
  5  6  1  0  0  0
  5 11  2  0  0  0
  6  7  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 37  1  0  0  0
 12 13  2  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 22  2  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
 17 23  2  0  0  0
 17 35  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
 27 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  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  2  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
775

> <s_m_entry_name>
CamMedNP_druglike.783

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   354.445

> <r_qp_dipole>
     6.338

> <r_qp_SASA>
   692.699

> <r_qp_FOSA>
   408.824

> <r_qp_FISA>
    58.858

> <r_qp_PISA>
   225.016

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1228.284

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0327020

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8007310

> <r_qp_QPpolrz>
    39.372

> <r_qp_QPlogPC16>
    11.660

> <r_qp_QPlogPoct>
    14.543

> <r_qp_QPlogPw>
     4.533

> <r_qp_QPlogPo/w>
     5.582

> <r_qp_QPlogS>
    -6.177

> <r_qp_CIQPlogS>
    -5.812

> <r_qp_QPlogHERG>
    -5.829

> <r_qp_QPPCaco>
  2740.003

> <r_qp_QPlogBB>
    -0.591

> <r_qp_QPPMDCK>
  1470.642

> <r_qp_QPlogKp>
    -0.947

> <r_qp_IP(eV)>
     8.940

> <r_qp_EA(eV)>
     0.178

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.932

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.335

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.026614

$$$$
AN_UY_027
                    3D
 Structure written by MMmdl.
 46 50  0  0  1  0            999 V2000
    1.8450    0.2300    0.5040 C   0  0  0  0  0  0
    2.8400    0.6560    0.5280 H   0  0  0  0  0  0
    0.7340    0.9510    0.9350 C   0  0  0  0  0  0
    0.7580    2.2250    1.4160 O   0  0  0  0  0  0
   -0.5690    0.4630    0.9320 C   0  0  0  0  0  0
   -0.8000   -0.8430    0.4670 C   0  0  0  0  0  0
   -1.8070   -1.2520    0.4430 H   0  0  0  0  0  0
    0.2980   -1.6060    0.0340 C   0  0  0  0  0  0
    1.6030   -1.0680    0.0460 C   0  0  0  0  0  0
    0.1260   -2.9860   -0.5250 C   0  0  1  0  0  0
    1.3690   -3.7830   -0.1470 C   0  0  2  0  0  0
    1.5280   -3.7680    0.9420 H   0  0  0  0  0  0
    0.0210   -2.8700   -1.6180 H   0  0  0  0  0  0
    2.5320   -3.1160   -0.8410 C   0  0  0  0  0  0
    2.4060   -3.0780   -1.9300 H   0  0  0  0  0  0
    3.4590   -3.6660   -0.6460 H   0  0  0  0  0  0
    2.7220   -1.7690   -0.3580 O   0  0  0  0  0  0
   -1.0030   -3.7690   -0.0850 O   0  0  0  0  0  0
   -0.5620   -5.0540   -0.3740 C   0  0  0  0  0  0
    0.8340   -5.1170   -0.4980 C   0  0  0  0  0  0
   -1.3830   -6.1640   -0.5210 C   0  0  0  0  0  0
   -2.8740   -6.0540   -0.3300 C   0  0  0  0  0  0
   -3.6280   -6.1030   -1.6310 C   0  0  0  0  0  0
   -3.3040   -5.3520   -2.3540 H   0  0  0  0  0  0
   -4.6320   -6.9300   -1.9860 C   0  0  0  0  0  0
   -5.2620   -6.8200   -3.3520 C   0  0  0  0  0  0
   -4.8030   -6.0340   -3.9610 H   0  0  0  0  0  0
   -6.3280   -6.5890   -3.2600 H   0  0  0  0  0  0
   -5.1550   -7.7640   -3.8950 H   0  0  0  0  0  0
   -5.2360   -8.0000   -1.1200 C   0  0  0  0  0  0
   -4.8050   -8.0480   -0.1180 H   0  0  0  0  0  0
   -5.0960   -8.9820   -1.5850 H   0  0  0  0  0  0
   -6.3110   -7.8260   -1.0010 H   0  0  0  0  0  0
   -3.1250   -5.1100    0.1690 H   0  0  0  0  0  0
   -3.1830   -6.8350    0.3720 H   0  0  0  0  0  0
   -0.7270   -7.3610   -0.8500 C   0  0  0  0  0  0
    0.6740   -7.4320   -0.9800 C   0  0  0  0  0  0
    1.1370   -8.3860   -1.2220 H   0  0  0  0  0  0
    1.4720   -6.3020   -0.7940 C   0  0  0  0  0  0
    2.5510   -6.3670   -0.8660 H   0  0  0  0  0  0
   -1.4010   -8.5330   -1.0640 O   0  0  0  0  0  0
   -2.3410   -8.3330   -1.2020 H   0  0  0  0  0  0
   -0.5230    2.5580    1.7210 C   0  0  0  0  0  0
   -0.6640    3.5540    2.1180 H   0  0  0  0  0  0
   -1.3760    1.5150    1.4420 C   0  0  0  0  0  0
   -2.4460    1.5100    1.5890 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
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 20  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
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 36  2  0  0  0
 22 23  1  0  0  0
 22 34  1  0  0  0
 22 35  1  0  0  0
 23 24  1  0  0  0
 23 25  2  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
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
776

> <s_m_entry_name>
CamMedNP_druglike.784

> <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>
   348.398

> <r_qp_dipole>
     2.782

> <r_qp_SASA>
   594.824

> <r_qp_FOSA>
   274.708

> <r_qp_FISA>
    33.046

> <r_qp_PISA>
   287.070

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1074.990

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0072000

> <r_qp_ACxDN^.5/SA>
   0.0046230

> <r_qp_glob>
   0.8531900

> <r_qp_QPpolrz>
    37.682

> <r_qp_QPlogPC16>
    10.710

> <r_qp_QPlogPoct>
    15.114

> <r_qp_QPlogPw>
     6.840

> <r_qp_QPlogPo/w>
     4.982

> <r_qp_QPlogS>
    -5.621

> <r_qp_CIQPlogS>
    -6.188

> <r_qp_QPlogHERG>
    -5.277

> <r_qp_QPPCaco>
  4814.216

> <r_qp_QPlogBB>
     0.080

> <r_qp_QPPMDCK>
  2704.452

> <r_qp_QPlogKp>
    -0.829

> <r_qp_IP(eV)>
     8.714

> <r_qp_EA(eV)>
     0.213

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.891

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.515

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.123444

$$$$
AN_UY_023
                    3D
 Structure written by MMmdl.
 42 46  0  0  1  0            999 V2000
    1.2140    0.2830    0.6400 C   0  0  0  0  0  0
    2.1580    0.8170    0.6740 H   0  0  0  0  0  0
    0.0260    0.8850    1.0480 C   0  0  0  0  0  0
    0.0030    2.1710    1.5060 O   0  0  0  0  0  0
    0.9070    2.5250    1.4860 H   0  0  0  0  0  0
   -1.1820    0.1940    1.0020 C   0  0  0  0  0  0
   -2.0990    0.6820    1.3210 H   0  0  0  0  0  0
   -1.2130   -1.1230    0.5410 C   0  0  0  0  0  0
   -2.1600   -1.6560    0.4980 H   0  0  0  0  0  0
   -0.0280   -1.7450    0.1370 C   0  0  0  0  0  0
    1.1870   -1.0330    0.1790 C   0  0  0  0  0  0
    0.0040   -3.1340   -0.4210 C   0  0  1  0  0  0
    1.3380   -3.7500   -0.0060 C   0  0  2  0  0  0
    1.4650   -3.7110    1.0870 H   0  0  0  0  0  0
   -0.0830   -3.0320   -1.5170 H   0  0  0  0  0  0
    2.4160   -2.9290   -0.6720 C   0  0  0  0  0  0
    2.3150   -2.9100   -1.7650 H   0  0  0  0  0  0
    3.4050   -3.3440   -0.4510 H   0  0  0  0  0  0
    2.4030   -1.5680   -0.1910 O   0  0  0  0  0  0
   -1.0180   -4.0710   -0.0170 O   0  0  0  0  0  0
   -0.3820   -5.2720   -0.2830 C   0  0  0  0  0  0
    1.0080   -5.1460   -0.3640 C   0  0  0  0  0  0
   -1.0180   -6.4810   -0.4560 C   0  0  0  0  0  0
   -2.0960   -6.5630   -0.3840 H   0  0  0  0  0  0
   -0.2220   -7.5940   -0.7450 C   0  0  0  0  0  0
    1.1810   -7.4790   -0.8360 C   0  0  0  0  0  0
    1.8070   -6.2390   -0.6340 C   0  0  0  0  0  0
    2.8880   -6.1410   -0.6720 H   0  0  0  0  0  0
   -0.8970   -8.7700   -0.9190 O   0  0  0  0  0  0
   -0.1600   -9.9610   -1.2620 C   0  0  0  0  0  0
   -0.6820  -10.4160   -2.6300 C   0  0  0  0  0  0
   -0.4750   -9.6600   -3.3980 H   0  0  0  0  0  0
   -1.7710  -10.5420   -2.6100 H   0  0  0  0  0  0
   -0.2320  -11.3620   -2.9490 H   0  0  0  0  0  0
   -0.5190  -11.0070   -0.1990 C   0  0  0  0  0  0
   -1.6050  -11.1430   -0.1370 H   0  0  0  0  0  0
   -0.1920  -10.6810    0.7950 H   0  0  0  0  0  0
   -0.0630  -11.9800   -0.4090 H   0  0  0  0  0  0
    1.3430   -9.8150   -1.3260 C   0  0  0  0  0  0
    1.9270  -10.7050   -1.5500 H   0  0  0  0  0  0
    1.9790   -8.6590   -1.1270 C   0  0  0  0  0  0
    3.0600   -8.5840   -1.1800 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  6  1  0  0  0
  4  5  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
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 20  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 22  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
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 41  1  0  0  0
 27 28  1  0  0  0
 29 30  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
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
777

> <s_m_entry_name>
CamMedNP_druglike.785

> <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>
   322.360

> <r_qp_dipole>
     4.281

> <r_qp_SASA>
   548.996

> <r_qp_FOSA>
   232.064

> <r_qp_FISA>
    54.364

> <r_qp_PISA>
   262.568

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   980.132

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0187010

> <r_qp_ACxDN^.5/SA>
   0.0054640

> <r_qp_glob>
   0.8691980

> <r_qp_QPpolrz>
    34.936

> <r_qp_QPlogPC16>
     9.844

> <r_qp_QPlogPoct>
    14.601

> <r_qp_QPlogPw>
     7.395

> <r_qp_QPlogPo/w>
     4.102

> <r_qp_QPlogS>
    -5.032

> <r_qp_CIQPlogS>
    -5.549

> <r_qp_QPlogHERG>
    -4.901

> <r_qp_QPPCaco>
  3022.516

> <r_qp_QPlogBB>
     0.023

> <r_qp_QPPMDCK>
  1635.203

> <r_qp_QPlogKp>
    -1.500

> <r_qp_IP(eV)>
     8.681

> <r_qp_EA(eV)>
     0.324

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.671

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.124

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.09466

$$$$
ZTF_UY_117
                    3D
 Structure written by MMmdl.
 42 46  0  0  1  0            999 V2000
    1.2770    0.7050   -0.2160 C   0  0  0  0  0  0
    0.0700    1.3960   -0.1450 C   0  0  0  0  0  0
    0.0660    2.4810   -0.0930 H   0  0  0  0  0  0
   -1.1380    0.6940   -0.1360 C   0  0  0  0  0  0
   -1.1450   -0.7020   -0.2020 C   0  0  0  0  0  0
    0.0660   -1.4000   -0.2750 C   0  0  0  0  0  0
    0.0730   -2.4860   -0.3350 H   0  0  0  0  0  0
    1.2780   -0.7010   -0.2720 C   0  0  0  0  0  0
   -2.2690    1.4580   -0.0650 O   0  0  0  0  0  0
   -3.5560    0.8050   -0.0400 C   0  0  0  0  0  0
   -4.3440    1.3640   -1.2310 C   0  0  0  0  0  0
   -3.8540    1.1060   -2.1780 H   0  0  0  0  0  0
   -4.3850    2.4580   -1.1940 H   0  0  0  0  0  0
   -5.3700    0.9820   -1.2610 H   0  0  0  0  0  0
   -4.2300    1.2320    1.2700 C   0  0  0  0  0  0
   -4.2700    2.3250    1.3520 H   0  0  0  0  0  0
   -3.6570    0.8800    2.1370 H   0  0  0  0  0  0
   -5.2510    0.8440    1.3530 H   0  0  0  0  0  0
   -3.5350   -0.7040   -0.1200 C   0  0  0  0  0  0
   -4.4910   -1.2230   -0.1140 H   0  0  0  0  0  0
   -2.4100   -1.4190   -0.1970 C   0  0  0  0  0  0
   -2.4210   -2.5020   -0.2530 H   0  0  0  0  0  0
    2.6030   -1.3860   -0.4030 C   0  0  1  0  0  0
    2.8440   -1.3970   -1.4800 H   0  0  0  0  0  0
    3.6080   -0.5670    0.4040 C   0  0  2  0  0  0
    3.2710   -0.4480    1.4450 H   0  0  0  0  0  0
    3.6890    0.7870   -0.2610 C   0  0  0  0  0  0
    3.9940    0.7200   -1.3130 H   0  0  0  0  0  0
    4.4270    1.4180    0.2460 H   0  0  0  0  0  0
    2.4200    1.4740   -0.1980 O   0  0  0  0  0  0
    2.7260   -2.7480    0.0580 O   0  0  0  0  0  0
    4.0940   -2.8260    0.2620 C   0  0  0  0  0  0
    4.6950   -1.5690    0.4010 C   0  0  0  0  0  0
    4.8170   -3.9960    0.3270 C   0  0  0  0  0  0
    4.3400   -4.9620    0.2240 H   0  0  0  0  0  0
    6.1920   -3.8780    0.5170 C   0  0  0  0  0  0
    6.9200   -5.0320    0.5720 O   0  0  0  0  0  0
    7.8550   -4.8060    0.7090 H   0  0  0  0  0  0
    6.8140   -2.6230    0.6490 C   0  0  0  0  0  0
    7.8870   -2.5490    0.8050 H   0  0  0  0  0  0
    6.0560   -1.4480    0.6010 C   0  0  0  0  0  0
    6.5250   -0.4800    0.7340 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 30  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 21  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 19  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
 15 18  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 31  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 33  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
 32 33  2  0  0  0
 32 34  1  0  0  0
 33 41  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
778

> <s_m_entry_name>
CamMedNP_druglike.786

> <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>
   322.360

> <r_qp_dipole>
     2.012

> <r_qp_SASA>
   555.104

> <r_qp_FOSA>
   232.869

> <r_qp_FISA>
    54.321

> <r_qp_PISA>
   267.915

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   983.787

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0041160

> <r_qp_ACxDN^.5/SA>
   0.0054040

> <r_qp_glob>
   0.8617700

> <r_qp_QPpolrz>
    35.134

> <r_qp_QPlogPC16>
     9.888

> <r_qp_QPlogPoct>
    14.456

> <r_qp_QPlogPw>
     7.446

> <r_qp_QPlogPo/w>
     4.130

> <r_qp_QPlogS>
    -5.141

> <r_qp_CIQPlogS>
    -5.549

> <r_qp_QPlogHERG>
    -5.046

> <r_qp_QPPCaco>
  3025.363

> <r_qp_QPlogBB>
     0.016

> <r_qp_QPPMDCK>
  1636.868

> <r_qp_QPlogKp>
    -1.481

> <r_qp_IP(eV)>
     8.599

> <r_qp_EA(eV)>
     0.182

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.679

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.081

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.076923

$$$$
PTA_UDS_315
                    3D
 Structure written by MMmdl.
 58 61  0  0  1  0            999 V2000
    0.8570    0.9100   -0.6170 C   0  0  1  0  0  0
    0.7630    1.0280   -2.1550 C   0  0  0  0  0  0
    1.5040    0.4220   -2.6750 H   0  0  0  0  0  0
    0.8780    2.0630   -2.4880 H   0  0  0  0  0  0
   -0.2080    0.7130   -2.5420 H   0  0  0  0  0  0
   -0.3810    1.6450   -0.0120 C   0  0  0  0  0  0
   -0.4620    2.6650   -0.4040 H   0  0  0  0  0  0
   -0.2520    1.7440    1.0740 H   0  0  0  0  0  0
   -1.7140    0.9440   -0.2640 C   0  0  0  0  0  0
   -1.9850    1.0000   -1.3230 H   0  0  0  0  0  0
   -2.5040    1.4820    0.2740 H   0  0  0  0  0  0
   -1.6980   -0.5050    0.2040 C   0  0  0  0  0  0
   -2.6710   -0.9610   -0.0170 H   0  0  0  0  0  0
   -1.6160   -0.5040    1.3000 H   0  0  0  0  0  0
   -0.5360   -1.3450   -0.3880 C   0  0  2  0  0  0
   -0.5580   -2.7080    0.3460 C   0  0  0  0  0  0
    0.1320   -3.4320   -0.1010 H   0  0  0  0  0  0
   -1.5550   -3.1640    0.2950 H   0  0  0  0  0  0
   -0.2980   -2.5970    1.4040 H   0  0  0  0  0  0
    0.8100   -0.5810   -0.1170 C   0  0  1  0  0  0
    0.8560   -0.5150    0.9830 H   0  0  0  0  0  0
    2.0860   -1.3410   -0.5160 C   0  0  0  0  0  0
    2.2310   -1.3590   -1.6000 H   0  0  0  0  0  0
    2.0360   -2.3850   -0.1930 H   0  0  0  0  0  0
    3.3070   -0.7210    0.1520 C   0  0  0  0  0  0
    4.1880   -1.3130   -0.1250 H   0  0  0  0  0  0
    3.1960   -0.8280    1.2400 H   0  0  0  0  0  0
    3.5200    0.7610   -0.1890 C   0  0  2  0  0  0
    4.6500    1.3920    0.7100 C   0  0  2  0  0  0
    5.2190    2.4880   -0.1660 C   0  0  0  0  0  0
    6.1430    3.3830    0.2090 C   0  0  0  0  0  0
    6.5100    4.1350   -0.4820 H   0  0  0  0  0  0
    6.5540    3.3780    1.2140 H   0  0  0  0  0  0
    5.7110    0.4470    0.9350 O   0  0  0  0  0  0
    4.2410    1.8030    1.6400 H   0  0  0  0  0  0
    2.1840    1.5950   -0.0510 C   0  0  1  0  0  0
    2.0040    1.6420    1.0360 H   0  0  0  0  0  0
   -0.7420   -1.6990   -1.8630 C   0  0  0  0  0  0
    0.1000   -2.1560   -2.6220 O   0  0  0  0  0  0
   -2.0030   -1.5340   -2.3060 O   0  0  0  0  0  0
   -1.9700   -1.8210   -3.2420 H   0  0  0  0  0  0
    4.1550    0.9430   -1.5800 C   0  0  0  0  0  0
    3.4880    0.7400   -2.4160 H   0  0  0  0  0  0
    5.0260    0.2850   -1.7090 H   0  0  0  0  0  0
    4.5990    2.4030   -1.5380 C   0  0  1  0  0  0
    5.3110    2.6240   -2.3390 H   0  0  0  0  0  0
    3.3660    3.3060   -1.6310 C   0  0  0  0  0  0
    2.8690    3.1340   -2.5920 H   0  0  0  0  0  0
    3.6720    4.3600   -1.6300 H   0  0  0  0  0  0
    2.3720    3.0780   -0.4830 C   0  0  0  0  0  0
    1.4260    3.5660   -0.7310 H   0  0  0  0  0  0
    2.7420    3.6320    0.3920 H   0  0  0  0  0  0
    5.9360    0.0700    2.2200 C   0  0  0  0  0  0
    7.0620   -0.9180    2.2630 C   0  0  0  0  0  0
    7.2380   -1.2240    3.2980 H   0  0  0  0  0  0
    7.9750   -0.4570    1.8760 H   0  0  0  0  0  0
    6.8000   -1.8040    1.6780 H   0  0  0  0  0  0
    5.3300    0.4600    3.2080 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 36  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 38  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
 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 27  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 28 36  1  0  0  0
 28 42  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 35  1  0  0  0
 30 31  2  0  0  0
 30 45  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 53  1  0  0  0
 36 37  1  0  0  0
 36 50  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 53 54  1  0  0  0
 53 58  2  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
779

> <s_m_entry_name>
CamMedNP_druglike.787

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   360.492

> <r_qp_dipole>
     1.095

> <r_qp_SASA>
   578.394

> <r_qp_FOSA>
   454.781

> <r_qp_FISA>
    98.181

> <r_qp_PISA>
    25.433

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1131.662

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0010590

> <r_qp_ACxDN^.5/SA>
   0.0069160

> <r_qp_glob>
   0.9080000

> <r_qp_QPpolrz>
    38.094

> <r_qp_QPlogPC16>
    10.007

> <r_qp_QPlogPoct>
    15.985

> <r_qp_QPlogPw>
     6.915

> <r_qp_QPlogPo/w>
     4.603

> <r_qp_QPlogS>
    -5.047

> <r_qp_CIQPlogS>
    -4.927

> <r_qp_QPlogHERG>
    -1.334

> <r_qp_QPPCaco>
   294.070

> <r_qp_QPlogBB>
    -0.351

> <r_qp_QPPMDCK>
   167.589

> <r_qp_QPlogKp>
    -3.047

> <r_qp_IP(eV)>
    10.089

> <r_qp_EA(eV)>
    -0.805

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.702

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.193

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.002898

$$$$
BNG_UY_145
                    3D
 Structure written by MMmdl.
 40 43  0  0  1  0            999 V2000
    1.3780    0.9240   -0.2390 C   0  0  0  0  0  0
    0.2400    1.7380   -0.3030 C   0  0  0  0  0  0
    0.3160    2.8100   -0.1300 H   0  0  0  0  0  0
   -0.9980    1.1730   -0.5840 C   0  0  0  0  0  0
   -1.8860    1.7990   -0.6310 H   0  0  0  0  0  0
   -1.0960   -0.2000   -0.7940 C   0  0  0  0  0  0
   -2.0740   -0.6260   -0.9990 H   0  0  0  0  0  0
    0.0490   -1.0060   -0.7350 C   0  0  0  0  0  0
   -0.1100   -2.3580   -0.9070 O   0  0  0  0  0  0
   -1.0520   -2.5610   -1.0260 H   0  0  0  0  0  0
    1.3240   -0.4620   -0.4730 C   0  0  0  0  0  0
    2.5350   -1.1950   -0.4290 N   0  0  0  0  0  0
    2.6050   -2.4260   -1.2210 C   0  0  0  0  0  0
    2.0710   -2.3140   -2.1730 H   0  0  0  0  0  0
    2.1860   -3.2800   -0.6800 H   0  0  0  0  0  0
    3.6320   -2.6660   -1.5180 H   0  0  0  0  0  0
    3.6910   -0.7290    0.2440 C   0  0  0  0  0  0
    3.8180    0.6680    0.4150 C   0  0  0  0  0  0
    2.6800    1.5400    0.0680 C   0  0  0  0  0  0
    2.8030    2.7610    0.0750 O   0  0  0  0  0  0
    4.7400   -1.5350    0.7530 C   0  0  0  0  0  0
    5.9220   -0.9270    1.2310 C   0  0  0  0  0  0
    6.0410    0.4590    1.3110 C   0  0  0  0  0  0
    6.9510    0.9070    1.7010 H   0  0  0  0  0  0
    4.9770    1.2610    0.9280 C   0  0  0  0  0  0
    5.0520    2.3410    1.0290 H   0  0  0  0  0  0
    4.6390   -2.9840    0.9470 C   0  0  0  0  0  0
    3.6750   -3.4730    0.9080 H   0  0  0  0  0  0
    5.7440   -3.6850    1.2180 C   0  0  0  0  0  0
    5.6750   -4.7620    1.3410 H   0  0  0  0  0  0
    7.0900   -3.0280    1.3750 C   0  0  0  0  0  0
    7.9220   -3.1910    0.0970 C   0  0  0  0  0  0
    8.9010   -2.7100    0.2060 H   0  0  0  0  0  0
    7.4350   -2.7050   -0.7570 H   0  0  0  0  0  0
    8.0810   -4.2450   -0.1550 H   0  0  0  0  0  0
    7.8320   -3.6700    2.5550 C   0  0  0  0  0  0
    7.2740   -3.5350    3.4890 H   0  0  0  0  0  0
    8.8080   -3.1930    2.7080 H   0  0  0  0  0  0
    7.9960   -4.7420    2.4030 H   0  0  0  0  0  0
    7.0100   -1.6240    1.6900 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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 11  2  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 17  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 21  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
780

> <s_m_entry_name>
CamMedNP_druglike.788

> <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>
   307.348

> <r_qp_dipole>
     6.011

> <r_qp_SASA>
   544.516

> <r_qp_FOSA>
   199.029

> <r_qp_FISA>
    79.208

> <r_qp_PISA>
   266.279

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   958.925

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0376850

> <r_qp_ACxDN^.5/SA>
   0.0073460

> <r_qp_glob>
   0.8636630

> <r_qp_QPpolrz>
    34.123

> <r_qp_QPlogPC16>
     9.821

> <r_qp_QPlogPoct>
    15.222

> <r_qp_QPlogPw>
     8.564

> <r_qp_QPlogPo/w>
     3.388

> <r_qp_QPlogS>
    -4.546

> <r_qp_CIQPlogS>
    -4.872

> <r_qp_QPlogHERG>
    -5.008

> <r_qp_QPPCaco>
  1756.999

> <r_qp_QPlogBB>
    -0.205

> <r_qp_QPPMDCK>
   909.744

> <r_qp_QPlogKp>
    -1.945

> <r_qp_IP(eV)>
     8.117

> <r_qp_EA(eV)>
     0.643

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.423

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.904

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.085325

$$$$
LBS_UY_075_1
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    1.3450    1.3030   -0.2720 C   0  0  0  0  0  0
    0.5540    1.9540    0.6800 C   0  0  0  0  0  0
    0.9840    2.7180    1.3250 H   0  0  0  0  0  0
   -0.7970    1.6230    0.8030 C   0  0  0  0  0  0
   -1.4020    2.1340    1.5460 H   0  0  0  0  0  0
   -1.3400    0.6430   -0.0260 C   0  0  0  0  0  0
   -2.6550    0.2880    0.0610 O   0  0  0  0  0  0
   -3.0800    0.8170    0.7570 H   0  0  0  0  0  0
   -0.5560   -0.0070   -0.9750 C   0  0  0  0  0  0
   -0.9960   -0.7680   -1.6140 H   0  0  0  0  0  0
    0.7920    0.3260   -1.0960 C   0  0  0  0  0  0
    1.5230   -0.3400   -2.0450 O   0  0  0  0  0  0
    2.8520   -0.0140   -2.1710 C   0  0  0  0  0  0
    3.2860   -0.6060   -2.9680 H   0  0  0  0  0  0
    3.5310    0.8900   -1.4520 C   0  0  0  0  0  0
    4.9580    1.1400   -1.7180 C   0  0  0  0  0  0
    2.7680    1.6370   -0.4170 C   0  0  0  0  0  0
    3.2800    2.4920    0.2960 O   0  0  0  0  0  0
    5.8800    0.0840   -1.7700 C   0  0  0  0  0  0
    5.5570   -0.9410   -1.5970 H   0  0  0  0  0  0
    7.2350    0.3220   -2.0350 C   0  0  0  0  0  0
    7.9040   -0.5320   -2.0620 H   0  0  0  0  0  0
    7.6890    1.6230   -2.2490 C   0  0  0  0  0  0
    8.9780    1.9940   -2.5200 O   0  0  0  0  0  0
    9.9450    0.9510   -2.6530 C   0  0  0  0  0  0
   11.2430    1.5970   -3.0420 C   0  0  0  0  0  0
   11.1400    2.3240   -3.8470 H   0  0  0  0  0  0
   13.6580    2.1840   -3.0350 C   0  0  0  0  0  0
   14.4710    1.4840   -3.2690 H   0  0  0  0  0  0
   12.7780    0.4100   -1.4230 C   0  0  0  0  0  0
   11.9720   -0.3070   -1.2500 H   0  0  0  0  0  0
   12.9780    0.9290   -0.4800 H   0  0  0  0  0  0
   13.6640   -0.1780   -1.6870 H   0  0  0  0  0  0
   13.4040    2.6700   -3.9860 H   0  0  0  0  0  0
    9.6500    0.2640   -3.4550 H   0  0  0  0  0  0
   10.0260    0.4120   -1.7050 H   0  0  0  0  0  0
   12.4670    1.4000   -2.5120 C   0  0  0  0  0  0
    6.7780    2.6800   -2.1860 C   0  0  0  0  0  0
    7.1240    3.6990   -2.3430 H   0  0  0  0  0  0
    5.4260    2.4430   -1.9230 C   0  0  0  0  0  0
    4.7440    3.2900   -1.8800 H   0  0  0  0  0  0
   14.1420    3.2430   -2.0390 C   0  0  0  0  0  0
   15.2700    4.0570   -2.6110 C   0  0  0  0  0  0
   14.9500    4.8370   -3.3020 H   0  0  0  0  0  0
   16.5850    3.9360   -2.3460 C   0  0  0  0  0  0
   17.5850    4.8650   -2.9820 C   0  0  0  0  0  0
   17.1100    5.6100   -3.6300 H   0  0  0  0  0  0
   18.2950    4.2990   -3.5940 H   0  0  0  0  0  0
   18.1440    5.4050   -2.2110 H   0  0  0  0  0  0
   17.1900    2.9010   -1.4390 C   0  0  0  0  0  0
   16.4740    2.1500   -1.0970 H   0  0  0  0  0  0
   17.6240    3.3810   -0.5560 H   0  0  0  0  0  0
   17.9870    2.3610   -1.9630 H   0  0  0  0  0  0
   14.4270    2.7820   -1.0890 H   0  0  0  0  0  0
   13.3190    3.9300   -1.7980 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  1  0  0  0
 13 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 19  2  0  0  0
 16 40  1  0  0  0
 17 18  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
 23 38  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 35  1  0  0  0
 25 36  1  0  0  0
 26 27  1  0  0  0
 26 37  2  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 28 37  1  0  0  0
 28 42  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 30 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 42 43  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
M  END
> <s_m_entry_id>
781

> <s_m_entry_name>
CamMedNP_druglike.789

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   390.478

> <r_qp_dipole>
     2.255

> <r_qp_SASA>
   759.953

> <r_qp_FOSA>
   337.698

> <r_qp_FISA>
    92.638

> <r_qp_PISA>
   329.617

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1335.058

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0038090

> <r_qp_ACxDN^.5/SA>
   0.0052630

> <r_qp_glob>
   0.7715760

> <r_qp_QPpolrz>
    45.286

> <r_qp_QPlogPC16>
    13.986

> <r_qp_QPlogPoct>
    18.343

> <r_qp_QPlogPw>
     8.060

> <r_qp_QPlogPo/w>
     5.735

> <r_qp_QPlogS>
    -7.346

> <r_qp_CIQPlogS>
    -6.514

> <r_qp_QPlogHERG>
    -6.800

> <r_qp_QPPCaco>
  1310.431

> <r_qp_QPlogBB>
    -0.956

> <r_qp_QPPMDCK>
   662.614

> <r_qp_QPlogKp>
    -1.298

> <r_qp_IP(eV)>
     8.831

> <r_qp_EA(eV)>
     0.543

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     1.127

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.744

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.000887

$$$$
AN_UY_018
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    0.9970    1.0960   -0.2840 C   0  0  0  0  0  0
   -0.1920    1.2800   -0.9820 C   0  0  0  0  0  0
   -1.1830    0.3090   -1.1140 C   0  0  0  0  0  0
   -2.0980    0.5070   -1.6600 H   0  0  0  0  0  0
   -0.9280   -0.9300   -0.5170 C   0  0  0  0  0  0
   -1.6770   -1.7170   -0.6010 H   0  0  0  0  0  0
    0.2680   -1.1680    0.1760 C   0  0  0  0  0  0
    1.2230   -0.1480    0.3420 C   0  0  0  0  0  0
    2.3760   -0.3740    1.0570 O   0  0  0  0  0  0
    2.2320    0.1200    2.3900 C   0  0  0  0  0  0
    3.1330   -0.1570    2.9470 H   0  0  0  0  0  0
    1.3710   -0.3340    2.8930 H   0  0  0  0  0  0
    2.1490    1.2110    2.4020 H   0  0  0  0  0  0
    1.7060    2.3220   -0.4080 C   0  0  0  0  0  0
    2.6780    2.5600   -0.0020 H   0  0  0  0  0  0
    0.9100    3.1590   -1.1560 C   0  0  0  0  0  0
    1.0160    4.1760   -1.5090 H   0  0  0  0  0  0
   -0.2440    2.5350   -1.5060 O   0  0  0  0  0  0
    0.4580   -2.5140    0.7470 C   0  0  0  0  0  0
   -0.4530   -3.0280    1.3850 O   0  0  0  0  0  0
    1.7320   -3.2320    0.5680 C   0  0  0  0  0  0
    2.0130   -3.7980    1.4520 H   0  0  0  0  0  0
    2.4920   -3.2850   -0.5340 C   0  0  0  0  0  0
    2.1800   -2.7350   -1.7560 O   0  0  0  0  0  0
    1.2640   -2.4210   -1.7610 H   0  0  0  0  0  0
    3.7630   -4.0360   -0.5320 C   0  0  0  0  0  0
    4.0550   -4.9210   -1.5810 C   0  0  0  0  0  0
    3.3440   -5.0590   -2.3930 H   0  0  0  0  0  0
    5.2540   -5.6380   -1.5980 C   0  0  0  0  0  0
    5.4650   -6.3230   -2.4150 H   0  0  0  0  0  0
    6.1800   -5.4720   -0.5700 C   0  0  0  0  0  0
    7.1130   -6.0280   -0.5840 H   0  0  0  0  0  0
    5.9110   -4.5860    0.4710 C   0  0  0  0  0  0
    6.6370   -4.4470    1.2680 H   0  0  0  0  0  0
    4.7110   -3.8690    0.4890 C   0  0  0  0  0  0
    4.5310   -3.1700    1.3030 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 18  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 19  1  0  0  0
  8  9  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  2  0  0  0
 16 17  1  0  0  0
 16 18  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
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 27  2  0  0  0
 26 35  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
M  END
> <s_m_entry_id>
782

> <s_m_entry_name>
CamMedNP_druglike.790

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   294.306

> <r_qp_dipole>
     3.279

> <r_qp_SASA>
   525.099

> <r_qp_FOSA>
    86.492

> <r_qp_FISA>
    68.037

> <r_qp_PISA>
   370.570

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   922.529

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0116510

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8727910

> <r_qp_QPpolrz>
    30.452

> <r_qp_QPlogPC16>
     9.940

> <r_qp_QPlogPoct>
    11.550

> <r_qp_QPlogPw>
     5.598

> <r_qp_QPlogPo/w>
     3.816

> <r_qp_QPlogS>
    -3.620

> <r_qp_CIQPlogS>
    -4.831

> <r_qp_QPlogHERG>
    -5.358

> <r_qp_QPPCaco>
  2242.361

> <r_qp_QPlogBB>
    -0.394

> <r_qp_QPPMDCK>
  1184.190

> <r_qp_QPlogKp>
    -0.892

> <r_qp_IP(eV)>
     9.179

> <r_qp_EA(eV)>
     0.658

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.239

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.303

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
9.049221

$$$$
JDW_UD_079
                    3D
 Structure written by MMmdl.
 66 69  0  0  1  0            999 V2000
    1.3360    1.2560    0.5370 C   0  0  0  0  0  0
    1.3180    0.0420    1.4560 C   0  0  0  0  0  0
    2.5560   -0.8400    1.2170 C   0  0  1  0  0  0
    3.8320   -0.0200    1.5210 C   0  0  2  0  0  0
    3.9060    1.3230    0.7560 C   0  0  2  0  0  0
    4.6630    1.9220    1.2890 H   0  0  0  0  0  0
    2.5840    2.1600    0.6950 C   0  0  2  0  0  0
    2.4900    2.9590    2.0100 C   0  0  0  0  0  0
    0.4010   -0.5210    1.2520 H   0  0  0  0  0  0
    1.5530    3.5110    2.1010 H   0  0  0  0  0  0
    3.3160    3.6720    2.1050 H   0  0  0  0  0  0
    2.5440    2.2980    2.8820 H   0  0  0  0  0  0
    4.3790    1.2740   -0.6920 C   0  0  0  0  0  0
    3.7860    0.5740   -1.2910 H   0  0  0  0  0  0
    5.4360    1.0070   -0.7840 H   0  0  0  0  0  0
    4.1460    2.7100   -1.1360 C   0  0  0  0  0  0
    2.7270    3.0310   -0.6290 C   0  0  2  0  0  0
    4.2320    2.8020   -2.2240 H   0  0  0  0  0  0
    4.8860    3.3760   -0.6770 H   0  0  0  0  0  0
    2.0540    2.6060   -1.3870 H   0  0  0  0  0  0
    2.4040    4.5550   -0.5650 C   0  0  2  0  0  0
    0.8910    4.7930   -0.4010 C   0  0  0  0  0  0
    2.9680    5.2700   -1.7370 N   0  0  0  0  0  0
    2.9090    4.9540    0.3220 H   0  0  0  0  0  0
    0.6560    5.8610   -0.3580 H   0  0  0  0  0  0
    0.5030    4.3530    0.5190 H   0  0  0  0  0  0
    0.3180    4.3520   -1.2240 H   0  0  0  0  0  0
    3.1370    6.7020   -1.4910 C   0  0  0  0  0  0
    2.2640    5.0500   -2.9990 C   0  0  0  0  0  0
    3.6830    7.1700   -2.3180 H   0  0  0  0  0  0
    3.7370    6.8750   -0.5910 H   0  0  0  0  0  0
    2.1820    7.2260   -1.3770 H   0  0  0  0  0  0
    2.1480    3.9840   -3.2180 H   0  0  0  0  0  0
    2.8440    5.4680   -3.8300 H   0  0  0  0  0  0
    1.2740    5.5170   -3.0170 H   0  0  0  0  0  0
    1.2680    0.8780   -0.4920 H   0  0  0  0  0  0
    1.2630    0.3710    2.4990 H   0  0  0  0  0  0
    0.4250    1.8460    0.6980 H   0  0  0  0  0  0
    2.5120   -2.2060    1.9980 C   0  0  1  0  0  0
    3.8260   -2.9800    1.7070 C   0  0  1  0  0  0
    3.8860   -3.1770    0.6260 H   0  0  0  0  0  0
    5.0720   -2.1760    2.0830 C   0  0  0  0  0  0
    5.1080   -0.8550    1.3210 C   0  0  0  0  0  0
    2.3170   -1.9740    3.5220 C   0  0  0  0  0  0
    5.9770   -2.7470    1.8390 H   0  0  0  0  0  0
    5.1130   -1.9930    3.1630 H   0  0  0  0  0  0
    5.2460   -1.0820    0.2560 H   0  0  0  0  0  0
    5.9850   -0.2790    1.6400 H   0  0  0  0  0  0
    2.5790   -1.0880    0.1450 H   0  0  0  0  0  0
    3.7990    0.2510    2.5860 H   0  0  0  0  0  0
    1.3350   -1.5390    3.7350 H   0  0  0  0  0  0
    3.0680   -1.3000    3.9430 H   0  0  0  0  0  0
    2.3740   -2.9040    4.0960 H   0  0  0  0  0  0
    1.3390   -3.0840    1.4770 C   0  0  0  0  0  0
    1.2870   -3.0440    0.3820 H   0  0  0  0  0  0
    0.3860   -2.6920    1.8510 H   0  0  0  0  0  0
    1.4270   -4.5340    1.8760 C   0  0  0  0  0  0
    0.4880   -5.0730    1.7980 H   0  0  0  0  0  0
    2.5370   -5.1440    2.3100 C   0  0  0  0  0  0
    3.8160   -4.3620    2.3530 C   0  0  0  0  0  0
    2.6390   -6.4520    2.7230 N   0  0  0  0  0  0
    3.5700   -6.7410    3.0230 H   0  0  0  0  0  0
    1.6760   -7.4180    2.7950 C   0  0  0  0  0  0
    0.6750   -7.1000    2.4740 H   0  0  0  0  0  0
    1.8940   -8.5590    3.1850 O   0  0  0  0  0  0
    4.8180   -4.8820    2.8400 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 36  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  8 12  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
 16 19  1  0  0  0
 17 20  1  0  0  0
 17 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 22 25  1  0  0  0
 22 26  1  0  0  0
 22 27  1  0  0  0
 23 28  1  0  0  0
 23 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 28 32  1  0  0  0
 29 33  1  0  0  0
 29 34  1  0  0  0
 29 35  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 54  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 60  1  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
 43 47  1  0  0  0
 43 48  1  0  0  0
 44 51  1  0  0  0
 44 52  1  0  0  0
 44 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 57 58  1  0  0  0
 57 59  2  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 60 66  2  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 63 64  1  0  0  0
 63 65  2  0  0  0
M  END
> <s_m_entry_id>
783

> <s_m_entry_name>
CamMedNP_druglike.791

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   386.576

> <r_qp_dipole>
     7.806

> <r_qp_SASA>
   670.933

> <r_qp_FOSA>
   495.358

> <r_qp_FISA>
   150.489

> <r_qp_PISA>
    25.086

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1267.642

> <r_qp_donorHB>
     0.250

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0480750

> <r_qp_ACxDN^.5/SA>
   0.0042850

> <r_qp_glob>
   0.8442750

> <r_qp_QPpolrz>
    42.890

> <r_qp_QPlogPC16>
    11.275

> <r_qp_QPlogPoct>
    18.223

> <r_qp_QPlogPw>
     7.896

> <r_qp_QPlogPo/w>
     3.341

> <r_qp_QPlogS>
    -4.541

> <r_qp_CIQPlogS>
    -3.810

> <r_qp_QPlogHERG>
    -4.898

> <r_qp_QPPCaco>
    92.410

> <r_qp_QPlogBB>
    -0.626

> <r_qp_QPPMDCK>
    41.715

> <r_qp_QPlogKp>
    -5.979

> <r_qp_IP(eV)>
     9.067

> <r_qp_EA(eV)>
     0.525

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.772

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.690

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.454

> <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>
14

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
1.2e-05

$$$$
OTH_UY_015_1
                    3D
 Structure written by MMmdl.
 66 69  0  0  1  0            999 V2000
    1.1110    0.2800   -1.6860 C   0  0  1  0  0  0
    0.7230   -0.6530   -2.8660 C   0  0  0  0  0  0
    1.5210   -1.3600   -3.1160 H   0  0  0  0  0  0
    0.5220   -0.0800   -3.7770 H   0  0  0  0  0  0
   -0.1680   -1.2500   -2.6540 H   0  0  0  0  0  0
   -0.0920    1.2040   -1.2780 C   0  0  2  0  0  0
    0.2820    1.8590   -0.4740 H   0  0  0  0  0  0
   -1.2740    0.3920   -0.6660 C   0  0  1  0  0  0
   -1.6790   -0.2950   -1.4150 H   0  0  0  0  0  0
   -0.7990   -0.4620    0.5200 C   0  0  0  0  0  0
   -1.6180   -1.0950    0.8810 H   0  0  0  0  0  0
   -0.5140    0.1900    1.3560 H   0  0  0  0  0  0
    0.3860   -1.3540    0.1580 C   0  0  0  0  0  0
    0.0670   -2.1380   -0.5390 H   0  0  0  0  0  0
    0.7230   -1.8750    1.0630 H   0  0  0  0  0  0
    1.5360   -0.5350   -0.4330 C   0  0  1  0  0  0
    1.8600    0.1690    0.3500 H   0  0  0  0  0  0
    2.7670   -1.3910   -0.7160 C   0  0  0  0  0  0
    2.9340   -2.5100   -0.2350 O   0  0  0  0  0  0
    3.8580   -0.7940   -1.5540 C   0  0  0  0  0  0
    5.0180   -1.5350   -1.6100 N   0  0  0  0  0  0
    4.9750   -2.4050   -1.0790 H   0  0  0  0  0  0
    3.6320    0.3800   -2.1560 C   0  0  0  0  0  0
    4.4140    0.8530   -2.7440 H   0  0  0  0  0  0
    2.3330    1.1390   -2.1140 C   0  0  0  0  0  0
    2.1580    1.5640   -3.1100 H   0  0  0  0  0  0
    2.4660    1.9860   -1.4290 H   0  0  0  0  0  0
    6.1860   -1.2540   -2.2780 C   0  0  0  0  0  0
    6.9240   -2.0600   -2.1180 H   0  0  0  0  0  0
    6.4600   -0.2820   -2.9680 O   0  0  0  0  0  0
   -0.5700    2.1600   -2.3970 C   0  0  0  0  0  0
   -0.8460    1.5940   -3.2920 H   0  0  0  0  0  0
    0.2490    2.8240   -2.6940 H   0  0  0  0  0  0
   -1.7600    3.0430   -1.9790 C   0  0  0  0  0  0
   -2.0630    3.6370   -2.8450 H   0  0  0  0  0  0
   -1.4160    3.7580   -1.2200 H   0  0  0  0  0  0
   -2.9350    2.2150   -1.4280 C   0  0  1  0  0  0
   -3.5570    1.3610   -2.5600 C   0  0  0  0  0  0
   -4.4270    0.7890   -2.2220 H   0  0  0  0  0  0
   -2.8520    0.6420   -2.9840 H   0  0  0  0  0  0
   -3.8900    1.9950   -3.3880 H   0  0  0  0  0  0
   -2.3750    1.3750   -0.2490 C   0  0  1  0  0  0
   -1.9170    2.0670    0.4780 H   0  0  0  0  0  0
   -4.0340    3.0190   -0.6630 C   0  0  1  0  0  0
   -5.1330    3.7750   -1.4700 C   0  0  2  0  0  0
   -4.5500    4.8280   -2.4230 C   0  0  0  0  0  0
   -5.3290    5.4620   -2.8580 H   0  0  0  0  0  0
   -4.0510    4.3510   -3.2710 H   0  0  0  0  0  0
   -3.8260    5.4760   -1.9190 H   0  0  0  0  0  0
   -6.1520    4.3270   -0.5410 N   0  0  0  0  0  0
   -7.4430    4.5430   -1.1940 C   0  0  0  0  0  0
   -8.2030    4.8210   -0.4550 H   0  0  0  0  0  0
   -7.7990    3.6220   -1.6680 H   0  0  0  0  0  0
   -7.4070    5.3320   -1.9530 H   0  0  0  0  0  0
   -5.7380    5.5290    0.1820 C   0  0  0  0  0  0
   -4.8020    5.3730    0.7250 H   0  0  0  0  0  0
   -6.4870    5.7880    0.9400 H   0  0  0  0  0  0
   -5.6180    6.3960   -0.4760 H   0  0  0  0  0  0
   -5.6400    3.0240   -2.0900 H   0  0  0  0  0  0
   -3.5120    3.7520   -0.0310 H   0  0  0  0  0  0
   -4.6500    1.9480    0.2890 C   0  0  0  0  0  0
   -5.5870    1.5370   -0.1060 H   0  0  0  0  0  0
   -4.8730    2.3930    1.2650 H   0  0  0  0  0  0
   -3.6180    0.8210    0.4300 C   0  0  0  0  0  0
   -3.9750   -0.0900   -0.0640 H   0  0  0  0  0  0
   -3.4390    0.5780    1.4820 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  1 25  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 31  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 42  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
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 23  2  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  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
 34 36  1  0  0  0
 34 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 43  1  0  0  0
 42 64  1  0  0  0
 44 45  1  0  0  0
 44 60  1  0  0  0
 44 61  1  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 45 59  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 55  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
M  END
> <s_m_entry_id>
784

> <s_m_entry_name>
CamMedNP_druglike.792

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   386.576

> <r_qp_dipole>
     3.063

> <r_qp_SASA>
   650.559

> <r_qp_FOSA>
   501.095

> <r_qp_FISA>
   127.341

> <r_qp_PISA>
    22.123

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1259.658

> <r_qp_donorHB>
     0.250

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0074490

> <r_qp_ACxDN^.5/SA>
   0.0044190

> <r_qp_glob>
   0.8670560

> <r_qp_QPpolrz>
    42.542

> <r_qp_QPlogPC16>
    11.030

> <r_qp_QPlogPoct>
    17.508

> <r_qp_QPlogPw>
     7.670

> <r_qp_QPlogPo/w>
     3.452

> <r_qp_QPlogS>
    -4.168

> <r_qp_CIQPlogS>
    -3.810

> <r_qp_QPlogHERG>
    -4.515

> <r_qp_QPPCaco>
   153.187

> <r_qp_QPlogBB>
    -0.348

> <r_qp_QPPMDCK>
    72.036

> <r_qp_QPlogKp>
    -5.563

> <r_qp_IP(eV)>
     8.965

> <r_qp_EA(eV)>
     0.297

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.755

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.266

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.947

> <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>
14

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
7.2e-05

$$$$
AN_UY_124
                    3D
 Structure written by MMmdl.
 60 62  0  0  1  0            999 V2000
    1.2580    0.1220    0.1880 C   0  0  1  0  0  0
    2.2040    0.6040   -0.9390 C   0  0  0  0  0  0
    1.9660    1.6300   -1.2410 H   0  0  0  0  0  0
    2.1450   -0.0370   -1.8240 H   0  0  0  0  0  0
    3.2510    0.6440   -0.6440 H   0  0  0  0  0  0
   -0.2730    0.2950   -0.2760 C   0  0  1  0  0  0
   -0.5080    0.5510   -1.7940 C   0  0  0  0  0  0
    0.0300    1.4620   -2.0800 H   0  0  0  0  0  0
   -1.9810    0.7680   -2.1810 C   0  0  2  0  0  0
   -2.6010   -0.0980   -1.9200 H   0  0  0  0  0  0
   -0.6620    1.1890    0.2320 H   0  0  0  0  0  0
   -1.0900   -0.9130    0.1620 C   0  0  0  0  0  0
   -2.1360   -0.8060    0.9980 C   0  0  0  0  0  0
   -2.6960   -1.6770    1.3220 H   0  0  0  0  0  0
   -2.4610    0.1600    1.3750 H   0  0  0  0  0  0
   -0.6080   -2.2510   -0.3490 C   0  0  0  0  0  0
   -0.9810   -2.4210   -1.3660 H   0  0  0  0  0  0
   -1.0200   -3.0580    0.2710 H   0  0  0  0  0  0
    0.9250   -2.3620   -0.3410 C   0  0  0  0  0  0
    1.3100   -2.1870   -1.3530 H   0  0  0  0  0  0
    1.1930   -3.3940   -0.0870 H   0  0  0  0  0  0
    1.5420   -1.3590    0.6470 C   0  0  1  0  0  0
    0.9600   -1.4890    1.5750 H   0  0  0  0  0  0
    3.0170   -1.6570    1.0890 C   0  0  0  0  0  0
    3.9260   -2.1380   -0.0600 C   0  0  0  0  0  0
    3.5870   -3.0950   -0.4710 H   0  0  0  0  0  0
    4.9530   -2.2870    0.2950 H   0  0  0  0  0  0
    3.9720   -1.4260   -0.8860 H   0  0  0  0  0  0
    2.9920   -2.8050    2.1350 C   0  0  0  0  0  0
    2.4100   -2.5270    3.0210 H   0  0  0  0  0  0
    4.0050   -3.0520    2.4750 H   0  0  0  0  0  0
    2.5560   -3.7200    1.7230 H   0  0  0  0  0  0
    3.6460   -0.4090    1.7690 C   0  0  0  0  0  0
    4.2470    0.1690    1.0590 H   0  0  0  0  0  0
    4.3610   -0.7180    2.5420 H   0  0  0  0  0  0
    2.6080    0.5140    2.4030 C   0  0  0  0  0  0
    3.1100    1.3740    2.8610 H   0  0  0  0  0  0
    2.1220   -0.0210    3.2300 H   0  0  0  0  0  0
    1.5200    1.0200    1.4400 C   0  0  0  0  0  0
    1.7710    2.0390    1.1180 H   0  0  0  0  0  0
    0.6010    1.1230    2.0320 H   0  0  0  0  0  0
   -0.0920   -0.2750   -2.3840 H   0  0  0  0  0  0
   -2.1960    1.0970   -3.6330 C   0  0  0  0  0  0
   -1.7850    0.3690   -4.6780 C   0  0  0  0  0  0
   -2.0460    0.7500   -5.9940 O   0  0  0  0  0  0
   -1.2340   -0.5570   -4.5730 H   0  0  0  0  0  0
   -2.9880    2.3640   -3.7140 C   0  0  0  0  0  0
   -3.7960    2.3230   -4.4490 H   0  0  0  0  0  0
   -2.3060    3.1900   -3.9460 H   0  0  0  0  0  0
   -3.5000    2.4960   -2.2890 C   0  0  1  0  0  0
   -4.7270    1.8040   -2.1250 O   0  0  0  0  0  0
   -5.0090    2.0010   -1.2160 H   0  0  0  0  0  0
   -3.6490    3.5440   -2.0090 H   0  0  0  0  0  0
   -2.4940    1.9100   -1.4650 O   0  0  0  0  0  0
   -1.4940   -0.0380   -6.9720 C   0  0  0  0  0  0
   -1.8770    0.5060   -8.3160 C   0  0  0  0  0  0
   -1.4390   -0.1200   -9.0990 H   0  0  0  0  0  0
   -1.4910    1.5230   -8.4280 H   0  0  0  0  0  0
   -2.9640    0.4920   -8.4260 H   0  0  0  0  0  0
   -0.7970   -1.0310   -6.8100 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 39  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 11  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 54  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 15  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 24  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 43 44  2  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 45 55  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 50 53  1  0  0  0
 50 54  1  0  0  0
 51 52  1  0  0  0
 55 56  1  0  0  0
 55 60  2  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
M  END
> <s_m_entry_id>
785

> <s_m_entry_name>
CamMedNP_druglike.793

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   362.508

> <r_qp_dipole>
     2.743

> <r_qp_SASA>
   657.062

> <r_qp_FOSA>
   526.861

> <r_qp_FISA>
   100.035

> <r_qp_PISA>
    30.166

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1228.443

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.900

> <r_qp_dip^2/V>
   0.0061240

> <r_qp_ACxDN^.5/SA>
   0.0089790

> <r_qp_glob>
   0.8442330

> <r_qp_QPpolrz>
    40.728

> <r_qp_QPlogPC16>
    10.772

> <r_qp_QPlogPoct>
    17.771

> <r_qp_QPlogPw>
     8.580

> <r_qp_QPlogPo/w>
     3.878

> <r_qp_QPlogS>
    -5.424

> <r_qp_CIQPlogS>
    -4.350

> <r_qp_QPlogHERG>
    -4.196

> <r_qp_QPPCaco>
  1114.974

> <r_qp_QPlogBB>
    -0.613

> <r_qp_QPPMDCK>
   556.465

> <r_qp_QPlogKp>
    -2.873

> <r_qp_IP(eV)>
     9.559

> <r_qp_EA(eV)>
    -0.381

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.641

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.574

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.00183

$$$$
LBS_UY_256
                    3D
 Structure written by MMmdl.
 60 62  0  0  1  0            999 V2000
    1.7240    0.4230    0.7960 C   0  0  2  0  0  0
    2.9290    1.0790    1.5140 C   0  0  0  0  0  0
    3.1230    2.0830    1.1210 H   0  0  0  0  0  0
    3.8420    0.4850    1.4080 H   0  0  0  0  0  0
    2.7720    1.2330    2.5810 H   0  0  0  0  0  0
    0.4600    1.2880    1.1070 C   0  0  0  0  0  0
   -0.2490    1.2390    0.2700 H   0  0  0  0  0  0
    0.7450    2.3460    1.1810 H   0  0  0  0  0  0
   -0.3240    0.8880    2.3680 C   0  0  0  0  0  0
   -1.1680    0.2530    2.0700 H   0  0  0  0  0  0
   -0.7710    1.7860    2.8120 H   0  0  0  0  0  0
    0.4940    0.1470    3.4230 C   0  0  0  0  0  0
   -0.1620   -0.0980    4.2690 H   0  0  0  0  0  0
    1.2350    0.8340    3.8450 H   0  0  0  0  0  0
    1.1680   -1.1420    2.8750 C   0  0  0  0  0  0
    0.2010   -2.3290    3.1360 C   0  0  0  0  0  0
   -0.7660   -2.1740    2.6440 H   0  0  0  0  0  0
    0.0070   -2.4540    4.2080 H   0  0  0  0  0  0
    0.6130   -3.2750    2.7690 H   0  0  0  0  0  0
    2.4480   -1.4420    3.6800 C   0  0  0  0  0  0
    3.2290   -0.6960    3.5230 H   0  0  0  0  0  0
    2.8710   -2.4180    3.4180 H   0  0  0  0  0  0
    2.2340   -1.4630    4.7550 H   0  0  0  0  0  0
    1.4040   -1.0270    1.3290 C   0  0  2  0  0  0
    0.4220   -1.2820    0.8950 H   0  0  0  0  0  0
    2.3750   -2.0530    0.7240 C   0  0  0  0  0  0
    2.2230   -3.0500    1.1520 H   0  0  0  0  0  0
    3.4110   -1.7770    0.9510 H   0  0  0  0  0  0
    2.1920   -2.1520   -0.7990 C   0  0  0  0  0  0
    1.5920   -3.0430   -1.0210 H   0  0  0  0  0  0
    3.1680   -2.3120   -1.2720 H   0  0  0  0  0  0
    1.5250   -0.9250   -1.3770 C   0  0  0  0  0  0
    0.5540   -1.0130   -2.3010 C   0  0  0  0  0  0
    0.2330   -1.9720   -2.6930 H   0  0  0  0  0  0
    0.0630   -0.1290   -2.6950 H   0  0  0  0  0  0
    1.9750    0.4050   -0.7940 C   0  0  2  0  0  0
    3.4220    0.7470   -1.2680 C   0  0  0  0  0  0
    4.1330    0.0250   -0.8480 H   0  0  0  0  0  0
    3.6800    1.7330   -0.8690 H   0  0  0  0  0  0
    3.5890    0.7970   -2.8000 C   0  0  1  0  0  0
    2.6800    1.1660   -3.2910 H   0  0  0  0  0  0
    1.3520    1.2020   -1.2240 H   0  0  0  0  0  0
    4.7690    1.6100   -3.2560 C   0  0  0  0  0  0
    4.9180    2.9350   -3.1510 C   0  0  0  0  0  0
    5.7700    3.4720   -3.5500 H   0  0  0  0  0  0
    3.9560    3.7460   -2.5510 O   0  0  0  0  0  0
    5.7140    0.7050   -3.9760 C   0  0  0  0  0  0
    4.7860   -0.4350   -4.3560 C   0  0  2  0  0  0
    6.1900    1.1720   -4.8420 H   0  0  0  0  0  0
    6.4740    0.3550   -3.2690 H   0  0  0  0  0  0
    5.3290   -1.3780   -4.4670 H   0  0  0  0  0  0
    4.1100   -0.1550   -5.5700 O   0  0  0  0  0  0
    3.5770   -0.9480   -5.7480 H   0  0  0  0  0  0
    3.8470   -0.5370   -3.2890 O   0  0  0  0  0  0
    4.4200    4.9390   -2.0590 C   0  0  0  0  0  0
    3.2800    5.6900   -1.4390 C   0  0  0  0  0  0
    3.6440    6.6440   -1.0480 H   0  0  0  0  0  0
    2.8610    5.1120   -0.6120 H   0  0  0  0  0  0
    2.5150    5.8930   -2.1930 H   0  0  0  0  0  0
    5.5710    5.3520   -2.0960 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 36  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  1  0  0  0
 36 42  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
 40 54  1  0  0  0
 43 44  2  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 55  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 48 51  1  0  0  0
 48 52  1  0  0  0
 48 54  1  0  0  0
 52 53  1  0  0  0
 55 56  1  0  0  0
 55 60  2  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
M  END
> <s_m_entry_id>
786

> <s_m_entry_name>
CamMedNP_druglike.794

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   362.508

> <r_qp_dipole>
     1.982

> <r_qp_SASA>
   630.651

> <r_qp_FOSA>
   503.343

> <r_qp_FISA>
    97.474

> <r_qp_PISA>
    29.834

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1219.828

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.900

> <r_qp_dip^2/V>
   0.0032220

> <r_qp_ACxDN^.5/SA>
   0.0093550

> <r_qp_glob>
   0.8754700

> <r_qp_QPpolrz>
    40.380

> <r_qp_QPlogPC16>
    10.708

> <r_qp_QPlogPoct>
    17.708

> <r_qp_QPlogPw>
     8.497

> <r_qp_QPlogPo/w>
     3.855

> <r_qp_QPlogS>
    -4.961

> <r_qp_CIQPlogS>
    -4.350

> <r_qp_QPlogHERG>
    -3.689

> <r_qp_QPPCaco>
  1179.111

> <r_qp_QPlogBB>
    -0.525

> <r_qp_QPPMDCK>
   591.142

> <r_qp_QPlogKp>
    -2.827

> <r_qp_IP(eV)>
     9.610

> <r_qp_EA(eV)>
    -0.376

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.632

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.166

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.005907

$$$$
BNG_UY_164
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.2720    0.7010    0.2490 C   0  0  0  0  0  0
    0.0690    1.2610    0.7010 C   0  0  0  0  0  0
   -0.0030    2.5820    1.0420 O   0  0  0  0  0  0
   -0.9180    2.8210    1.2610 H   0  0  0  0  0  0
   -1.0770    0.4700    0.8430 C   0  0  0  0  0  0
   -2.0130    0.8950    1.1950 H   0  0  0  0  0  0
   -1.0280   -0.8880    0.5380 C   0  0  0  0  0  0
   -1.9170   -1.5050    0.6470 H   0  0  0  0  0  0
    0.1660   -1.4580    0.1040 C   0  0  0  0  0  0
    0.2000   -2.5220   -0.1210 H   0  0  0  0  0  0
    1.3120   -0.6640   -0.0320 C   0  0  0  0  0  0
    2.5650   -1.2950   -0.4610 C   0  0  0  0  0  0
    2.5680   -2.4540   -0.8640 O   0  0  0  0  0  0
    3.8220   -0.5360   -0.3640 C   0  0  0  0  0  0
    3.8070    0.8350   -0.0840 C   0  0  0  0  0  0
    2.4890    1.5090    0.0210 C   0  0  0  0  0  0
    2.4060    2.7190   -0.1470 O   0  0  0  0  0  0
    5.0280   -1.2300   -0.5470 C   0  0  0  0  0  0
    4.9920   -2.2930   -0.7680 H   0  0  0  0  0  0
    6.2390   -0.5590   -0.4390 C   0  0  0  0  0  0
    7.4830   -1.1070   -0.5940 O   0  0  0  0  0  0
    7.5400   -2.4930   -0.9090 C   0  0  0  0  0  0
    8.5940   -2.7690   -1.0060 H   0  0  0  0  0  0
    7.0520   -2.7010   -1.8670 H   0  0  0  0  0  0
    7.1100   -3.0990   -0.1050 H   0  0  0  0  0  0
    6.2320    0.8040   -0.1390 C   0  0  0  0  0  0
    7.1880    1.3200   -0.0500 H   0  0  0  0  0  0
    5.0310    1.5220    0.0510 C   0  0  0  0  0  0
    5.1590    2.9920    0.3900 C   0  0  0  0  0  0
    5.2540    3.8660   -0.8630 C   0  0  0  0  0  0
    5.3280    5.3420   -0.5060 C   0  0  0  0  0  0
    5.4040    5.9480   -1.4140 H   0  0  0  0  0  0
    6.2030    5.5520    0.1180 H   0  0  0  0  0  0
    4.4330    5.6580    0.0390 H   0  0  0  0  0  0
    4.3930    3.6980   -1.5200 H   0  0  0  0  0  0
    6.1450    3.5930   -1.4430 H   0  0  0  0  0  0
    6.0630    3.1370    0.9980 H   0  0  0  0  0  0
    4.3430    3.3140    1.0460 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  1  0  0  0
  1 16  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
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 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 26  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
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 37  1  0  0  0
 29 38  1  0  0  0
 30 31  1  0  0  0
 30 35  1  0  0  0
 30 36  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>
787

> <s_m_entry_name>
CamMedNP_druglike.795

> <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>
   296.322

> <r_qp_dipole>
     2.957

> <r_qp_SASA>
   538.943

> <r_qp_FOSA>
   241.171

> <r_qp_FISA>
   103.291

> <r_qp_PISA>
   194.481

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   936.623

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0093350

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8590110

> <r_qp_QPpolrz>
    30.619

> <r_qp_QPlogPC16>
     9.022

> <r_qp_QPlogPoct>
    12.305

> <r_qp_QPlogPw>
     6.592

> <r_qp_QPlogPo/w>
     2.727

> <r_qp_QPlogS>
    -3.423

> <r_qp_CIQPlogS>
    -4.118

> <r_qp_QPlogHERG>
    -4.741

> <r_qp_QPPCaco>
  1038.456

> <r_qp_QPlogBB>
    -0.611

> <r_qp_QPPMDCK>
   515.304

> <r_qp_QPlogKp>
    -2.354

> <r_qp_IP(eV)>
     9.458

> <r_qp_EA(eV)>
     1.311

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.037

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.900

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.835

> <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>
22

> <r_qp_Jm>
0.495407

$$$$
EDO_UY_003
                    3D
 Structure written by MMmdl.
 58 61  0  0  1  0            999 V2000
    0.8560    1.0560    0.8620 C   0  0  2  0  0  0
    1.1300    1.1590    2.3880 C   0  0  0  0  0  0
    2.0130    0.6070    2.7090 H   0  0  0  0  0  0
    0.2830    0.7930    2.9780 H   0  0  0  0  0  0
    1.3060    2.2020    2.6780 H   0  0  0  0  0  0
   -0.3870    2.0260    0.5710 C   0  0  2  0  0  0
   -0.6110    2.5030    1.5390 H   0  0  0  0  0  0
   -1.7180    1.2960    0.1810 C   0  0  1  0  0  0
   -1.8470    0.9700   -1.3340 C   0  0  0  0  0  0
   -0.8930    0.7330   -1.8090 H   0  0  0  0  0  0
   -2.5440    0.1400   -1.4990 H   0  0  0  0  0  0
   -1.9200    0.0840    1.0860 C   0  0  0  0  0  0
   -2.8740   -0.4120    0.8660 H   0  0  0  0  0  0
   -2.0090    0.4300    2.1250 H   0  0  0  0  0  0
   -0.7950   -0.9470    1.0160 C   0  0  0  0  0  0
   -1.1410   -1.7800    0.3930 H   0  0  0  0  0  0
   -0.6750   -1.3540    2.0220 H   0  0  0  0  0  0
    0.5420   -0.4250    0.4470 C   0  0  2  0  0  0
    0.3650   -0.3700   -0.6340 H   0  0  0  0  0  0
    1.7450   -1.4450    0.5440 C   0  0  1  0  0  0
    1.3650   -2.7870   -0.1400 C   0  0  0  0  0  0
    0.5930   -3.3300    0.4150 H   0  0  0  0  0  0
    2.2340   -3.4530   -0.2010 H   0  0  0  0  0  0
    0.9880   -2.6340   -1.1570 H   0  0  0  0  0  0
    2.9870   -0.8590   -0.2040 C   0  0  1  0  0  0
    2.6960   -0.8210   -1.6320 O   0  0  0  0  0  0
    3.8520   -1.5070   -0.0260 H   0  0  0  0  0  0
    3.3260    0.5680    0.2390 C   0  0  0  0  0  0
    4.1330    0.9660   -0.3880 H   0  0  0  0  0  0
    3.7080    0.5780    1.2640 H   0  0  0  0  0  0
    2.1340    1.5170    0.1110 C   0  0  0  0  0  0
    1.9170    1.6180   -0.9590 H   0  0  0  0  0  0
    2.4470    2.5070    0.4650 H   0  0  0  0  0  0
    2.1960   -1.8180    1.9600 C   0  0  0  0  0  0
    3.3110   -1.6520    2.4320 O   0  0  0  0  0  0
    1.2550   -2.4280    2.7030 O   0  0  0  0  0  0
    1.6910   -2.6200    3.5590 H   0  0  0  0  0  0
   -0.1260    3.2360   -0.3610 C   0  0  0  0  0  0
    0.2360    2.8960   -1.3380 H   0  0  0  0  0  0
    0.6540    3.8800    0.0600 H   0  0  0  0  0  0
   -1.3890    4.0870   -0.5870 C   0  0  0  0  0  0
   -1.2180    4.7640   -1.4320 H   0  0  0  0  0  0
   -1.5510    4.7210    0.2950 H   0  0  0  0  0  0
   -2.6490    3.2430   -0.8300 C   0  0  1  0  0  0
   -2.4200    2.2360   -1.9280 C   0  0  0  0  0  0
   -2.7300    2.4080   -3.2190 C   0  0  0  0  0  0
   -2.5510    1.6220   -3.9450 H   0  0  0  0  0  0
   -3.1620    3.3370   -3.5760 H   0  0  0  0  0  0
   -3.5220    3.8790   -1.0080 H   0  0  0  0  0  0
   -2.8760    2.3050    0.3540 C   0  0  0  0  0  0
   -3.8530    1.8070    0.2770 H   0  0  0  0  0  0
   -2.8520    2.8290    1.3160 H   0  0  0  0  0  0
    3.6090   -0.9990   -2.6160 C   0  0  0  0  0  0
    5.0000   -1.3800   -2.2110 C   0  0  0  0  0  0
    5.0000   -2.3660   -1.7390 H   0  0  0  0  0  0
    5.4390   -0.6240   -1.5580 H   0  0  0  0  0  0
    5.6260   -1.4410   -3.1070 H   0  0  0  0  0  0
    3.2960   -0.8730   -3.7970 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 31  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 38  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 45  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 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 34  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
 26 53  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
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 49  1  0  0  0
 44 50  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 53 54  1  0  0  0
 53 58  2  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
788

> <s_m_entry_name>
CamMedNP_druglike.796

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   360.492

> <r_qp_dipole>
     4.206

> <r_qp_SASA>
   579.072

> <r_qp_FOSA>
   432.125

> <r_qp_FISA>
   117.426

> <r_qp_PISA>
    29.520

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1112.077

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0159040

> <r_qp_ACxDN^.5/SA>
   0.0069080

> <r_qp_glob>
   0.8964430

> <r_qp_QPpolrz>
    37.349

> <r_qp_QPlogPC16>
     9.957

> <r_qp_QPlogPoct>
    15.984

> <r_qp_QPlogPw>
     7.076

> <r_qp_QPlogPo/w>
     4.346

> <r_qp_QPlogS>
    -5.059

> <r_qp_CIQPlogS>
    -4.927

> <r_qp_QPlogHERG>
    -1.541

> <r_qp_QPPCaco>
   193.173

> <r_qp_QPlogBB>
    -0.531

> <r_qp_QPPMDCK>
   106.410

> <r_qp_QPlogKp>
    -3.388

> <r_qp_IP(eV)>
     9.727

> <r_qp_EA(eV)>
    -0.662

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.645

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.308

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.962

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.001287

$$$$
PTA_UDS_129
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    0.9630   -0.2000   -1.0490 C   0  0  1  0  0  0
    1.2170   -1.3760   -2.0250 C   0  0  0  0  0  0
    2.2750   -1.5350   -2.2340 H   0  0  0  0  0  0
    0.7560   -1.1770   -2.9990 H   0  0  0  0  0  0
    0.8110   -2.3240   -1.6630 H   0  0  0  0  0  0
   -0.6150    0.1060   -1.0360 C   0  0  1  0  0  0
   -1.3470    0.5880   -2.3490 C   0  0  2  0  0  0
   -1.3800   -0.2280   -3.0800 H   0  0  0  0  0  0
   -0.7660    0.9300   -0.3210 H   0  0  0  0  0  0
   -1.3240   -1.1200   -0.3990 C   0  0  0  0  0  0
   -2.2240   -1.9250   -0.9920 C   0  0  0  0  0  0
   -2.6600   -2.7670   -0.4630 H   0  0  0  0  0  0
   -2.5640   -1.7900   -2.0120 H   0  0  0  0  0  0
   -0.9020   -1.4080    1.0160 C   0  0  0  0  0  0
   -1.1580   -0.5510    1.6510 H   0  0  0  0  0  0
   -1.4340   -2.2720    1.4330 H   0  0  0  0  0  0
    0.5960   -1.6760    1.0710 C   0  0  0  0  0  0
    0.8270   -2.6170    0.5600 H   0  0  0  0  0  0
    0.8590   -1.8240    2.1230 H   0  0  0  0  0  0
    1.3960   -0.5050    0.4590 C   0  0  1  0  0  0
    1.0610    0.3860    1.0170 H   0  0  0  0  0  0
    2.9360   -0.5790    0.7710 C   0  0  0  0  0  0
    3.6220   -1.8660    0.2760 C   0  0  0  0  0  0
    3.1300   -2.7630    0.6650 H   0  0  0  0  0  0
    4.6640   -1.9030    0.6160 H   0  0  0  0  0  0
    3.6570   -1.9460   -0.8090 H   0  0  0  0  0  0
    3.1750   -0.5230    2.3050 C   0  0  0  0  0  0
    2.6340    0.3120    2.7640 H   0  0  0  0  0  0
    4.2390   -0.3880    2.5320 H   0  0  0  0  0  0
    2.8610   -1.4450    2.8050 H   0  0  0  0  0  0
    3.6340    0.6650    0.1800 C   0  0  0  0  0  0
    3.3350    1.5580    0.7470 H   0  0  0  0  0  0
    4.7220    0.5840    0.2950 H   0  0  0  0  0  0
    3.3060    0.9040   -1.2810 C   0  0  0  0  0  0
    3.7400    0.1150   -1.9030 H   0  0  0  0  0  0
    3.7850    1.8360   -1.6050 H   0  0  0  0  0  0
    1.8010    1.0160   -1.5250 C   0  0  0  0  0  0
    1.7020    1.1540   -2.6010 H   0  0  0  0  0  0
    1.4340    1.9280   -1.0380 H   0  0  0  0  0  0
   -0.7680    1.8000   -3.0640 C   0  0  0  0  0  0
    0.1050    1.5780   -3.6710 H   0  0  0  0  0  0
   -1.2890    3.0400   -3.1190 C   0  0  0  0  0  0
   -2.5770    3.4390   -2.4580 C   0  0  0  0  0  0
   -2.8010    4.5050   -2.5770 H   0  0  0  0  0  0
   -2.4720    3.3070   -1.3720 H   0  0  0  0  0  0
   -3.7680    2.6220   -2.9880 C   0  0  2  0  0  0
   -4.0650    2.9970   -3.9730 H   0  0  0  0  0  0
   -4.8840    2.7650   -2.1180 O   0  0  0  0  0  0
   -4.6120    2.3180   -1.2980 H   0  0  0  0  0  0
   -3.4600    1.2330   -3.1450 O   0  0  0  0  0  0
   -2.7170    0.8590   -1.9430 O   0  0  0  0  0  0
   -0.5780    4.0470   -3.9400 C   0  0  0  0  0  0
    0.3700    3.7190   -4.4000 H   0  0  0  0  0  0
   -1.0050    5.1820   -4.1130 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 37  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  9  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 51  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 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 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 31  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
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  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
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 52  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 50  1  0  0  0
 48 49  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
M  END
> <s_m_entry_id>
789

> <s_m_entry_name>
CamMedNP_druglike.797

> <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>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   334.455

> <r_qp_dipole>
     6.375

> <r_qp_SASA>
   579.293

> <r_qp_FOSA>
   414.306

> <r_qp_FISA>
   138.583

> <r_qp_PISA>
    26.404

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1085.965

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.100

> <r_qp_dip^2/V>
   0.0374290

> <r_qp_ACxDN^.5/SA>
   0.0122560

> <r_qp_glob>
   0.8820180

> <r_qp_QPpolrz>
    36.274

> <r_qp_QPlogPC16>
     9.800

> <r_qp_QPlogPoct>
    17.619

> <r_qp_QPlogPw>
    10.252

> <r_qp_QPlogPo/w>
     2.238

> <r_qp_QPlogS>
    -3.975

> <r_qp_CIQPlogS>
    -3.019

> <r_qp_QPlogHERG>
    -3.567

> <r_qp_QPPCaco>
   480.524

> <r_qp_QPlogBB>
    -0.745

> <r_qp_QPPMDCK>
   224.038

> <r_qp_QPlogKp>
    -3.789

> <r_qp_IP(eV)>
     9.961

> <r_qp_EA(eV)>
     0.579

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.133

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.046

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.083

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.005762

$$$$
PTA_UDS_003
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    1.4430    0.2770    0.2360 C   0  0  1  0  0  0
    2.3690    0.2990    0.8270 H   0  0  0  0  0  0
    0.4220    0.9580    1.1850 C   0  0  0  0  0  0
    0.6410    2.0210    1.3270 H   0  0  0  0  0  0
    0.5550    0.5330    2.1890 H   0  0  0  0  0  0
   -1.0400    0.7640    0.7940 C   0  0  0  0  0  0
   -1.3770    1.5710    0.1380 H   0  0  0  0  0  0
   -1.6570    0.8420    1.6980 H   0  0  0  0  0  0
   -1.3320   -0.5410    0.1250 C   0  0  0  0  0  0
   -2.3850   -0.7280   -0.0750 H   0  0  0  0  0  0
   -0.4010   -1.4530   -0.2080 C   0  0  0  0  0  0
    1.0860   -1.2540    0.0830 C   0  0  2  0  0  0
    1.3820   -1.9900    1.4210 C   0  0  0  0  0  0
    1.2780   -3.0770    1.3150 H   0  0  0  0  0  0
    0.7060   -1.6840    2.2260 H   0  0  0  0  0  0
    2.4080   -1.8000    1.7590 H   0  0  0  0  0  0
   -0.8750   -2.7300   -0.7950 C   0  0  0  0  0  0
   -0.3430   -3.8210   -0.6630 O   0  0  0  0  0  0
   -1.9810   -2.5870   -1.5560 O   0  0  0  0  0  0
   -2.1660   -3.4880   -1.8910 H   0  0  0  0  0  0
    2.0280   -1.8630   -0.9700 C   0  0  0  0  0  0
    1.9020   -2.9500   -1.0460 H   0  0  0  0  0  0
    3.0640   -1.7550   -0.6340 H   0  0  0  0  0  0
    1.8950   -1.2710   -2.3590 C   0  0  0  0  0  0
    1.1240   -1.8380   -2.8980 H   0  0  0  0  0  0
    2.8200   -1.4850   -2.9100 H   0  0  0  0  0  0
    1.6030    0.2380   -2.4390 C   0  0  1  0  0  0
    0.2410    0.4370   -3.1370 C   0  0  0  0  0  0
    0.1070    1.4690   -3.4750 H   0  0  0  0  0  0
   -0.5980    0.1770   -2.4900 H   0  0  0  0  0  0
    0.1700   -0.1820   -4.0400 H   0  0  0  0  0  0
    2.3200    0.6400   -3.1720 H   0  0  0  0  0  0
    1.8030    1.0670   -1.1110 C   0  0  1  0  0  0
    1.0380    2.4210   -1.2380 C   0  0  0  0  0  0
    1.2570    3.0990   -0.4060 H   0  0  0  0  0  0
   -0.0430    2.2920   -1.2930 H   0  0  0  0  0  0
    1.3380    2.9540   -2.1490 H   0  0  0  0  0  0
    3.3120    1.5660   -1.0250 C   0  0  0  0  0  0
    4.4390    0.5290   -0.9860 C   0  0  0  0  0  0
    5.7780    1.1720   -0.9000 C   0  0  0  0  0  0
    4.4150   -0.1040   -1.8770 H   0  0  0  0  0  0
    4.3190   -0.1220   -0.1150 H   0  0  0  0  0  0
    3.4090    2.2050   -0.1350 H   0  0  0  0  0  0
    3.5000    2.2310   -1.8810 H   0  0  0  0  0  0
    6.6250    1.2400    0.1270 C   0  0  0  0  0  0
    6.4420    0.8280    1.1090 H   0  0  0  0  0  0
    7.8600    1.9520   -0.2470 C   0  0  0  0  0  0
    8.7440    1.3150   -0.1540 H   0  0  0  0  0  0
    8.0000    2.8660    0.3380 H   0  0  0  0  0  0
    7.6660    2.2930   -1.6190 O   0  0  0  0  0  0
    6.4480    1.8360   -2.0310 C   0  0  0  0  0  0
    5.9910    1.9580   -3.1560 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 12  1  0  0  0
  1 33  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  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 21  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
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 45  2  0  0  0
 40 51  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 51 52  2  0  0  0
M  END
> <s_m_entry_id>
790

> <s_m_entry_name>
CamMedNP_druglike.798

> <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>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   332.439

> <r_qp_dipole>
     5.531

> <r_qp_SASA>
   537.288

> <r_qp_FOSA>
   348.139

> <r_qp_FISA>
   130.123

> <r_qp_PISA>
    59.026

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1031.490

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0296580

> <r_qp_ACxDN^.5/SA>
   0.0093060

> <r_qp_glob>
   0.9189000

> <r_qp_QPpolrz>
    33.122

> <r_qp_QPlogPC16>
     9.644

> <r_qp_QPlogPoct>
    15.310

> <r_qp_QPlogPw>
     7.806

> <r_qp_QPlogPo/w>
     3.567

> <r_qp_QPlogS>
    -3.717

> <r_qp_CIQPlogS>
    -4.293

> <r_qp_QPlogHERG>
    -1.318

> <r_qp_QPPCaco>
   146.400

> <r_qp_QPlogBB>
    -0.705

> <r_qp_QPPMDCK>
    78.856

> <r_qp_QPlogKp>
    -3.326

> <r_qp_IP(eV)>
    10.061

> <r_qp_EA(eV)>
     0.430

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.163

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.589

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.604

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.034497

$$$$
JFA_UY_040
                    3D
 Structure written by MMmdl.
 64 68  0  0  1  0            999 V2000
    1.3800    0.7920   -0.3230 C   0  0  2  0  0  0
    1.7270    1.3840    1.0950 C   0  0  0  0  0  0
    2.0600    2.4270    1.0340 H   0  0  0  0  0  0
    2.4830    0.8140    1.6350 H   0  0  0  0  0  0
    0.8530    1.3660    1.7620 H   0  0  0  0  0  0
    0.0300    1.4960   -0.5380 C   0  0  0  0  0  0
    0.1060    2.5840   -0.6240 H   0  0  0  0  0  0
   -1.2180    1.0180   -0.5390 C   0  0  0  0  0  0
   -2.0760    1.6760   -0.5980 H   0  0  0  0  0  0
   -1.5090   -0.4010   -0.4330 C   0  0  0  0  0  0
   -2.3890   -0.8800    0.2620 O   0  0  0  0  0  0
    0.3950   -1.7400   -0.9270 C   0  0  0  0  0  0
   -0.7850   -1.0440   -1.3690 O   0  0  0  0  0  0
    0.9050   -2.4020   -2.2110 C   0  0  0  0  0  0
    1.1160   -1.6690   -2.9900 H   0  0  0  0  0  0
    0.1240   -3.0400   -2.6450 H   0  0  0  0  0  0
    1.7730   -3.0440   -2.0440 H   0  0  0  0  0  0
   -0.0320   -2.9120   -0.0020 C   0  0  0  0  0  0
   -0.8220   -3.5110   -0.4710 H   0  0  0  0  0  0
   -0.4460   -2.5520    0.9460 H   0  0  0  0  0  0
    0.8090   -3.5720    0.2310 H   0  0  0  0  0  0
    1.4010   -0.7860   -0.1520 C   0  0  1  0  0  0
    1.0340   -0.9060    0.8810 H   0  0  0  0  0  0
    2.8560   -1.3350   -0.0570 C   0  0  0  0  0  0
    2.8360   -2.4310   -0.0710 H   0  0  0  0  0  0
    3.2450   -1.0820    0.9380 H   0  0  0  0  0  0
    3.8820   -0.8360   -1.0880 C   0  0  1  0  0  0
    4.8700   -1.1320   -0.7120 H   0  0  0  0  0  0
    3.7360   -1.5960   -2.2770 O   0  0  0  0  0  0
    3.0510   -1.1720   -2.8080 H   0  0  0  0  0  0
    3.8950    0.7020   -1.3410 C   0  0  2  0  0  0
    4.6540    1.3440   -0.1320 C   0  0  0  0  0  0
    5.6910    0.9990   -0.0610 H   0  0  0  0  0  0
    4.2330    1.0820    0.8340 H   0  0  0  0  0  0
    4.6730    2.4380   -0.2060 H   0  0  0  0  0  0
    2.4330    1.3250   -1.3960 C   0  0  1  0  0  0
    2.5660    2.3950   -1.1640 H   0  0  0  0  0  0
    4.7220    1.0660   -2.6050 C   0  0  0  0  0  0
    4.1020    1.4130   -3.9630 C   0  0  1  0  0  0
    3.9620    0.1760   -4.8840 C   0  0  0  0  0  0
    4.8820   -0.4180   -4.9200 H   0  0  0  0  0  0
    3.7130    0.4680   -5.9090 H   0  0  0  0  0  0
    3.1530   -0.4900   -4.5830 H   0  0  0  0  0  0
    2.7490    2.1030   -3.7990 C   0  0  0  0  0  0
    2.2470    2.1920   -4.7700 H   0  0  0  0  0  0
    2.8770    3.1290   -3.4290 H   0  0  0  0  0  0
    1.8420    1.3480   -2.8290 C   0  0  0  0  0  0
    1.6370    0.3420   -3.1880 H   0  0  0  0  0  0
    0.8800    1.8720   -2.8450 H   0  0  0  0  0  0
    6.0590    1.2330   -2.6790 C   0  0  0  0  0  0
    6.5070    1.8020   -3.9880 C   0  0  0  0  0  0
    6.9300    1.0130   -4.6180 H   0  0  0  0  0  0
    7.2610    2.5840   -3.8490 H   0  0  0  0  0  0
    5.1660    2.6930   -5.9790 C   0  0  0  0  0  0
    5.1920    2.3940   -4.5110 C   0  0  1  0  0  0
    5.0670    3.3660   -4.0030 H   0  0  0  0  0  0
    6.7710    1.0470   -1.8870 H   0  0  0  0  0  0
    5.8570    2.0730   -7.0040 C   0  0  0  0  0  0
    6.5570    1.2500   -7.0430 H   0  0  0  0  0  0
    5.5640    2.6360   -8.2030 O   0  0  0  0  0  0
    4.6810    3.6360   -7.9620 C   0  0  0  0  0  0
    4.3500    4.1870   -8.8300 H   0  0  0  0  0  0
    4.4070    3.7180   -6.6180 C   0  0  0  0  0  0
    3.7400    4.4300   -6.1520 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 36  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  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 18  1  0  0  0
 12 22  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
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 31  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 38  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 47  1  0  0  0
 38 39  1  0  0  0
 38 50  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 55  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 57  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 55  1  0  0  0
 54 55  1  0  0  0
 54 58  2  0  0  0
 54 63  1  0  0  0
 55 56  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 60 61  1  0  0  0
 61 62  1  0  0  0
 61 63  2  0  0  0
 63 64  1  0  0  0
M  END
> <s_m_entry_id>
791

> <s_m_entry_name>
CamMedNP_druglike.799

> <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>
   410.552

> <r_qp_dipole>
     4.838

> <r_qp_SASA>
   595.246

> <r_qp_FOSA>
   382.755

> <r_qp_FISA>
    62.202

> <r_qp_PISA>
   150.288

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1207.337

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0193910

> <r_qp_ACxDN^.5/SA>
   0.0087360

> <r_qp_glob>
   0.9212010

> <r_qp_QPpolrz>
    42.957

> <r_qp_QPlogPC16>
    11.327

> <r_qp_QPlogPoct>
    18.724

> <r_qp_QPlogPw>
     8.963

> <r_qp_QPlogPo/w>
     4.472

> <r_qp_QPlogS>
    -5.083

> <r_qp_CIQPlogS>
    -5.786

> <r_qp_QPlogHERG>
    -3.524

> <r_qp_QPPCaco>
  2547.061

> <r_qp_QPlogBB>
     0.015

> <r_qp_QPPMDCK>
  1359.035

> <r_qp_QPlogKp>
    -2.040

> <r_qp_IP(eV)>
     9.316

> <r_qp_EA(eV)>
     0.107

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.884

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.235

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.030881

$$$$
JFA_UY_021_1
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    0.4010    1.5360   -0.1160 C   0  0  1  0  0  0
   -1.1120    1.5240   -0.4370 C   0  0  0  0  0  0
   -1.3650    0.8530   -1.2550 H   0  0  0  0  0  0
   -1.4620    2.5040   -0.7680 H   0  0  0  0  0  0
   -1.7290    1.2250    0.4120 H   0  0  0  0  0  0
    0.6950    2.4350    1.1810 C   0  0  2  0  0  0
    1.7820    2.3360    1.3370 H   0  0  0  0  0  0
    0.0960    1.7800    2.4370 C   0  0  2  0  0  0
   -1.2800    2.0800    2.7020 O   0  0  0  0  0  0
   -0.3390    2.5630    3.6680 C   0  0  0  0  0  0
   -0.3220    2.0700    4.6340 H   0  0  0  0  0  0
   -0.2070    3.6320    3.7440 H   0  0  0  0  0  0
    0.5080    3.9860    1.0820 C   0  0  1  0  0  0
    1.5210    4.4990    0.1920 O   0  0  0  0  0  0
    1.3900    5.8920   -0.0600 C   0  0  2  0  0  0
    0.1030    6.1590   -0.8410 C   0  0  0  0  0  0
   -1.0520    5.4740   -0.1820 C   0  0  0  0  0  0
   -0.8650    4.4940    0.7140 C   0  0  0  0  0  0
   -1.7120    4.0370    1.2180 H   0  0  0  0  0  0
    1.4100    6.4500    0.8840 H   0  0  0  0  0  0
    2.4950    6.3110   -0.8440 O   0  0  0  0  0  0
   -0.0540    7.2420   -0.9110 H   0  0  0  0  0  0
    0.1980    5.7860   -1.8690 H   0  0  0  0  0  0
   -2.4230    5.9070   -0.5070 C   0  0  0  0  0  0
   -3.2370    5.3670    0.0070 H   0  0  0  0  0  0
   -2.6600    6.8100   -1.3000 O   0  0  0  0  0  0
    0.4700    0.3400    2.6650 C   0  0  0  0  0  0
   -0.1050   -0.0900    3.4940 H   0  0  0  0  0  0
    1.5250    0.2980    2.9640 H   0  0  0  0  0  0
    0.2590   -0.5210    1.4240 C   0  0  0  0  0  0
   -0.8130   -0.6390    1.2340 H   0  0  0  0  0  0
    0.6440   -1.5210    1.6470 H   0  0  0  0  0  0
    0.9690    0.0880    0.1970 C   0  0  1  0  0  0
    2.0090    0.2640    0.5190 H   0  0  0  0  0  0
    1.1260   -0.9090   -1.0130 C   0  0  0  0  0  0
   -0.1830   -1.5800   -1.4750 C   0  0  0  0  0  0
   -0.7350   -2.0200   -0.6390 H   0  0  0  0  0  0
    0.0300   -2.3960   -2.1770 H   0  0  0  0  0  0
   -0.8500   -0.9040   -2.0090 H   0  0  0  0  0  0
    2.0790   -2.0670   -0.6060 C   0  0  0  0  0  0
    3.0200   -1.6850   -0.1940 H   0  0  0  0  0  0
    2.3330   -2.6900   -1.4730 H   0  0  0  0  0  0
    1.6280   -2.7280    0.1400 H   0  0  0  0  0  0
    1.7970   -0.1840   -2.2050 C   0  0  0  0  0  0
    1.7910   -0.8280   -3.0940 H   0  0  0  0  0  0
    2.8560   -0.0030   -1.9710 H   0  0  0  0  0  0
    1.1580    1.1520   -2.5530 C   0  0  0  0  0  0
    0.1450    1.0070   -2.9400 H   0  0  0  0  0  0
    1.7290    1.6170   -3.3650 H   0  0  0  0  0  0
    1.1520    2.0940   -1.3530 C   0  0  0  0  0  0
    0.7080    3.0420   -1.6770 H   0  0  0  0  0  0
    2.1950    2.3070   -1.0830 H   0  0  0  0  0  0
    0.7550    4.4160    2.0590 H   0  0  0  0  0  0
    3.2750    6.1120   -0.3020 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  1 50  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 13  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 53  1  0  0  0
 14 15  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 22  1  0  0  0
 16 23  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 21 54  1  0  0  0
 24 25  1  0  0  0
 24 26  2  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
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
M  END
> <s_m_entry_id>
792

> <s_m_entry_name>
CamMedNP_druglike.800

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.455

> <r_qp_dipole>
     6.879

> <r_qp_SASA>
   544.523

> <r_qp_FOSA>
   415.221

> <r_qp_FISA>
   120.812

> <r_qp_PISA>
     8.489

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1052.909

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0449400

> <r_qp_ACxDN^.5/SA>
   0.0135900

> <r_qp_glob>
   0.9191990

> <r_qp_QPpolrz>
    34.780

> <r_qp_QPlogPC16>
     9.411

> <r_qp_QPlogPoct>
    17.345

> <r_qp_QPlogPw>
    10.221

> <r_qp_QPlogPo/w>
     2.037

> <r_qp_QPlogS>
    -3.293

> <r_qp_CIQPlogS>
    -3.072

> <r_qp_QPlogHERG>
    -2.880

> <r_qp_QPPCaco>
   708.330

> <r_qp_QPlogBB>
    -0.510

> <r_qp_QPPMDCK>
   340.779

> <r_qp_QPlogKp>
    -3.524

> <r_qp_IP(eV)>
    10.177

> <r_qp_EA(eV)>
     0.378

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.015

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.888

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.922

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.051013

$$$$
JFA_UY_022
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    0.3840    1.5170   -0.1270 C   0  0  1  0  0  0
   -1.1250    1.4960   -0.4660 C   0  0  0  0  0  0
   -1.3630    0.8360   -1.2960 H   0  0  0  0  0  0
   -1.4800    2.4780   -0.7850 H   0  0  0  0  0  0
   -1.7490    1.1780    0.3710 H   0  0  0  0  0  0
    0.6570    2.4080    1.1800 C   0  0  2  0  0  0
    1.7430    2.3120    1.3490 H   0  0  0  0  0  0
    0.0460    1.7400    2.4240 C   0  0  2  0  0  0
   -1.3380    2.0220    2.6680 O   0  0  0  0  0  0
   -0.4180    2.5120    3.6510 C   0  0  0  0  0  0
   -0.4100    2.0150    4.6150 H   0  0  0  0  0  0
   -0.3010    3.5830    3.7330 H   0  0  0  0  0  0
    0.4670    3.9600    1.0910 C   0  0  1  0  0  0
    1.4930    4.4790    0.2190 O   0  0  0  0  0  0
    1.3770    5.8680   -0.0570 C   0  0  1  0  0  0
    2.2130    6.1510   -0.7060 H   0  0  0  0  0  0
    0.0700    6.1740   -0.7940 C   0  0  0  0  0  0
   -1.0840    5.4600   -0.1620 C   0  0  0  0  0  0
   -0.9040    4.4610    0.7110 C   0  0  0  0  0  0
   -1.7530    3.9890    1.1960 H   0  0  0  0  0  0
    1.4860    6.6410    1.1300 O   0  0  0  0  0  0
    2.4260    6.6100    1.3750 H   0  0  0  0  0  0
   -0.1030    7.2560   -0.8010 H   0  0  0  0  0  0
    0.1480    5.8270   -1.8320 H   0  0  0  0  0  0
   -2.4550    5.8910   -0.4940 C   0  0  0  0  0  0
   -3.2700    5.3530    0.0190 H   0  0  0  0  0  0
   -2.6900    6.7870   -1.2960 O   0  0  0  0  0  0
    0.4320    0.3020    2.6470 C   0  0  0  0  0  0
   -0.1480   -0.1390    3.4680 H   0  0  0  0  0  0
    1.4840    0.2680    2.9570 H   0  0  0  0  0  0
    0.2420   -0.5530    1.3980 C   0  0  0  0  0  0
   -0.8260   -0.6790    1.1960 H   0  0  0  0  0  0
    0.6350   -1.5500    1.6190 H   0  0  0  0  0  0
    0.9590    0.0700    0.1820 C   0  0  1  0  0  0
    1.9950    0.2510    0.5160 H   0  0  0  0  0  0
    1.1360   -0.9160   -1.0330 C   0  0  0  0  0  0
   -0.1640   -1.5920   -1.5140 C   0  0  0  0  0  0
   -0.7210   -2.0420   -0.6870 H   0  0  0  0  0  0
    0.0620   -2.4020   -2.2200 H   0  0  0  0  0  0
   -0.8300   -0.9160   -2.0490 H   0  0  0  0  0  0
    2.0920   -2.0710   -0.6250 C   0  0  0  0  0  0
    3.0260   -1.6860   -0.2000 H   0  0  0  0  0  0
    2.3600   -2.6860   -1.4930 H   0  0  0  0  0  0
    1.6380   -2.7410    0.1120 H   0  0  0  0  0  0
    1.8150   -0.1790   -2.2120 C   0  0  0  0  0  0
    1.8230   -0.8160   -3.1060 H   0  0  0  0  0  0
    2.8700    0.0080   -1.9660 H   0  0  0  0  0  0
    1.1720    1.1560   -2.5580 C   0  0  0  0  0  0
    0.1640    1.0070   -2.9580 H   0  0  0  0  0  0
    1.7490    1.6300   -3.3600 H   0  0  0  0  0  0
    1.1460    2.0890   -1.3510 C   0  0  0  0  0  0
    0.6980    3.0360   -1.6730 H   0  0  0  0  0  0
    2.1840    2.3070   -1.0680 H   0  0  0  0  0  0
    0.6980    4.3770    2.0770 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  1 51  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 13  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 13 54  1  0  0  0
 14 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 23  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 25 26  1  0  0  0
 25 27  2  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
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
M  END
> <s_m_entry_id>
793

> <s_m_entry_name>
CamMedNP_druglike.801

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.455

> <r_qp_dipole>
     6.099

> <r_qp_SASA>
   539.661

> <r_qp_FOSA>
   418.667

> <r_qp_FISA>
   113.996

> <r_qp_PISA>
     6.998

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1050.758

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0354060

> <r_qp_ACxDN^.5/SA>
   0.0137120

> <r_qp_glob>
   0.9262170

> <r_qp_QPpolrz>
    34.680

> <r_qp_QPlogPC16>
     9.370

> <r_qp_QPlogPoct>
    17.162

> <r_qp_QPlogPw>
    10.153

> <r_qp_QPlogPo/w>
     2.074

> <r_qp_QPlogS>
    -3.213

> <r_qp_CIQPlogS>
    -3.072

> <r_qp_QPlogHERG>
    -2.759

> <r_qp_QPPCaco>
   822.002

> <r_qp_QPlogBB>
    -0.443

> <r_qp_QPPMDCK>
   400.256

> <r_qp_QPlogKp>
    -3.404

> <r_qp_IP(eV)>
    10.043

> <r_qp_EA(eV)>
     0.214

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.014

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.260

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.234

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.080898

$$$$
PTA_UDS_134
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    0.9010    0.0300   -0.4990 C   0  0  1  0  0  0
    0.2710   -0.9120   -1.5530 C   0  0  0  0  0  0
    1.0010   -1.5560   -2.0350 H   0  0  0  0  0  0
   -0.1850   -0.3520   -2.3730 H   0  0  0  0  0  0
   -0.4960   -1.5680   -1.1380 H   0  0  0  0  0  0
   -0.2370    0.8680    0.2610 C   0  0  1  0  0  0
   -1.0170    1.9710   -0.5280 C   0  0  1  0  0  0
   -1.7430    2.4230    0.1570 H   0  0  0  0  0  0
    0.3200    1.4600    1.0070 H   0  0  0  0  0  0
   -1.1040   -0.0620    1.1250 C   0  0  2  0  0  0
   -2.1940   -0.7020    0.4510 O   0  0  0  0  0  0
   -2.5560    0.2290    1.4770 C   0  0  0  0  0  0
   -2.9630   -0.1790    2.3960 H   0  0  0  0  0  0
   -3.0510    1.1390    1.1700 H   0  0  0  0  0  0
   -0.3540   -0.9580    2.0740 C   0  0  0  0  0  0
    0.0600   -0.3410    2.8820 H   0  0  0  0  0  0
   -1.0280   -1.6800    2.5500 H   0  0  0  0  0  0
    0.7750   -1.7190    1.3870 C   0  0  0  0  0  0
    0.3550   -2.4740    0.7150 H   0  0  0  0  0  0
    1.3230   -2.2650    2.1600 H   0  0  0  0  0  0
    1.7070   -0.7590    0.6180 C   0  0  1  0  0  0
    1.9940    0.0160    1.3490 H   0  0  0  0  0  0
    3.0860   -1.3980    0.2040 C   0  0  0  0  0  0
    2.9790   -2.7200   -0.5800 C   0  0  0  0  0  0
    2.3180   -3.4370   -0.0850 H   0  0  0  0  0  0
    3.9630   -3.2010   -0.6600 H   0  0  0  0  0  0
    2.6360   -2.5880   -1.6060 H   0  0  0  0  0  0
    3.9070   -1.7240    1.4830 C   0  0  0  0  0  0
    3.9780   -0.8550    2.1460 H   0  0  0  0  0  0
    4.9310   -2.0220    1.2270 H   0  0  0  0  0  0
    3.4690   -2.5490    2.0540 H   0  0  0  0  0  0
    3.9180   -0.3710   -0.6020 C   0  0  0  0  0  0
    4.2710    0.4220    0.0730 H   0  0  0  0  0  0
    4.8210   -0.8470   -1.0070 H   0  0  0  0  0  0
    3.1510    0.2890   -1.7380 C   0  0  0  0  0  0
    2.9100   -0.4410   -2.5170 H   0  0  0  0  0  0
    3.7960    1.0380   -2.2130 H   0  0  0  0  0  0
    1.8880    0.9780   -1.2290 C   0  0  0  0  0  0
    1.4000    1.4540   -2.0870 H   0  0  0  0  0  0
    2.1920    1.7840   -0.5480 H   0  0  0  0  0  0
   -0.0900    3.0360   -0.8340 O   0  0  0  0  0  0
   -0.6640    4.0550   -1.6400 C   0  0  1  0  0  0
    0.2740    5.1110   -1.7510 O   0  0  0  0  0  0
    1.1080    4.6760   -1.9960 H   0  0  0  0  0  0
   -1.5580    4.4590   -1.1490 H   0  0  0  0  0  0
   -0.9920    3.5030   -3.0290 C   0  0  0  0  0  0
   -0.0680    3.3130   -3.5900 H   0  0  0  0  0  0
   -1.5550    4.2560   -3.5930 H   0  0  0  0  0  0
   -1.7550    2.2240   -2.9060 C   0  0  0  0  0  0
   -1.7810    1.5360   -1.7550 C   0  0  0  0  0  0
   -2.3830    0.6340   -1.6760 H   0  0  0  0  0  0
   -2.5160    1.7440   -4.0770 C   0  0  0  0  0  0
   -2.4040    2.3540   -4.9880 H   0  0  0  0  0  0
   -3.2270    0.7450   -4.0670 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 38  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  9  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 50  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 32  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
 43 44  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  2  0  0  0
 49 52  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
M  END
> <s_m_entry_id>
794

> <s_m_entry_name>
CamMedNP_druglike.802

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.455

> <r_qp_dipole>
     3.645

> <r_qp_SASA>
   543.368

> <r_qp_FOSA>
   415.509

> <r_qp_FISA>
   120.557

> <r_qp_PISA>
     7.302

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1052.107

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0126300

> <r_qp_ACxDN^.5/SA>
   0.0136190

> <r_qp_glob>
   0.9206850

> <r_qp_QPpolrz>
    34.737

> <r_qp_QPlogPC16>
     9.402

> <r_qp_QPlogPoct>
    16.888

> <r_qp_QPlogPw>
    10.209

> <r_qp_QPlogPo/w>
     2.034

> <r_qp_QPlogS>
    -3.274

> <r_qp_CIQPlogS>
    -3.072

> <r_qp_QPlogHERG>
    -2.850

> <r_qp_QPPCaco>
   712.286

> <r_qp_QPlogBB>
    -0.505

> <r_qp_QPPMDCK>
   342.836

> <r_qp_QPlogKp>
    -3.524

> <r_qp_IP(eV)>
    10.207

> <r_qp_EA(eV)>
     0.329

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.014

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.910

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.959

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.053357

$$$$
PTA_UDS_135
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    0.9020    0.0170   -0.5040 C   0  0  1  0  0  0
    0.2850   -0.9240   -1.5660 C   0  0  0  0  0  0
    1.0250   -1.5540   -2.0540 H   0  0  0  0  0  0
   -0.1790   -0.3640   -2.3800 H   0  0  0  0  0  0
   -0.4720   -1.5960   -1.1570 H   0  0  0  0  0  0
   -0.2470    0.8400    0.2570 C   0  0  1  0  0  0
   -1.0330    1.9440   -0.5260 C   0  0  1  0  0  0
   -1.7660    2.3760    0.1630 H   0  0  0  0  0  0
    0.3020    1.4300    1.0100 H   0  0  0  0  0  0
   -1.1090   -0.1050    1.1110 C   0  0  2  0  0  0
   -2.1850   -0.7580    0.4260 O   0  0  0  0  0  0
   -2.5680    0.1650    1.4510 C   0  0  0  0  0  0
   -2.9760   -0.2500    2.3660 H   0  0  0  0  0  0
   -3.0730    1.0680    1.1410 H   0  0  0  0  0  0
   -0.3530   -0.9950    2.0600 C   0  0  0  0  0  0
    0.0510   -0.3770    2.8710 H   0  0  0  0  0  0
   -1.0210   -1.7270    2.5310 H   0  0  0  0  0  0
    0.7860   -1.7420    1.3730 C   0  0  0  0  0  0
    0.3760   -2.5000    0.6970 H   0  0  0  0  0  0
    1.3370   -2.2860    2.1470 H   0  0  0  0  0  0
    1.7120   -0.7700    0.6110 C   0  0  1  0  0  0
    1.9890    0.0040    1.3470 H   0  0  0  0  0  0
    3.0970   -1.3940    0.1980 C   0  0  0  0  0  0
    3.0040   -2.7130   -0.5940 C   0  0  0  0  0  0
    2.3480   -3.4390   -0.1040 H   0  0  0  0  0  0
    3.9920   -3.1850   -0.6740 H   0  0  0  0  0  0
    2.6620   -2.5780   -1.6190 H   0  0  0  0  0  0
    3.9180   -1.7210    1.4780 C   0  0  0  0  0  0
    3.9780   -0.8550    2.1460 H   0  0  0  0  0  0
    4.9450   -2.0080    1.2230 H   0  0  0  0  0  0
    3.4850   -2.5530    2.0420 H   0  0  0  0  0  0
    3.9230   -0.3560   -0.5990 C   0  0  0  0  0  0
    4.2670    0.4360    0.0810 H   0  0  0  0  0  0
    4.8300   -0.8210   -1.0050 H   0  0  0  0  0  0
    3.1530    0.3050   -1.7330 C   0  0  0  0  0  0
    2.9220   -0.4220   -2.5180 H   0  0  0  0  0  0
    3.7930    1.0630   -2.2020 H   0  0  0  0  0  0
    1.8820    0.9790   -1.2240 C   0  0  0  0  0  0
    1.3920    1.4560   -2.0810 H   0  0  0  0  0  0
    2.1770    1.7840   -0.5380 H   0  0  0  0  0  0
   -0.1130    3.0200   -0.8090 O   0  0  0  0  0  0
   -0.6500    4.0500   -1.6280 C   0  0  2  0  0  0
    0.1270    4.8110   -1.7590 H   0  0  0  0  0  0
   -1.7590    4.6820   -1.0060 O   0  0  0  0  0  0
   -1.3840    5.2070   -0.2790 H   0  0  0  0  0  0
   -1.0320    3.5080   -3.0090 C   0  0  0  0  0  0
   -0.1220    3.3190   -3.5900 H   0  0  0  0  0  0
   -1.6360    4.2510   -3.5420 H   0  0  0  0  0  0
   -1.7760    2.2150   -2.8950 C   0  0  0  0  0  0
   -1.7860    1.5100   -1.7560 C   0  0  0  0  0  0
   -2.3770    0.6000   -1.6870 H   0  0  0  0  0  0
   -2.5400    1.7410   -4.0660 C   0  0  0  0  0  0
   -2.4900    2.3980   -4.9510 H   0  0  0  0  0  0
   -3.1860    0.7000   -4.0880 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 38  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  9  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 50  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 32  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 46  1  0  0  0
 44 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  2  0  0  0
 49 52  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
M  END
> <s_m_entry_id>
795

> <s_m_entry_name>
CamMedNP_druglike.803

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.455

> <r_qp_dipole>
     6.498

> <r_qp_SASA>
   540.993

> <r_qp_FOSA>
   421.812

> <r_qp_FISA>
   113.555

> <r_qp_PISA>
     5.625

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1047.953

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0402940

> <r_qp_ACxDN^.5/SA>
   0.0136790

> <r_qp_glob>
   0.9222910

> <r_qp_QPpolrz>
    34.555

> <r_qp_QPlogPC16>
     9.312

> <r_qp_QPlogPoct>
    17.168

> <r_qp_QPlogPw>
    10.144

> <r_qp_QPlogPo/w>
     2.056

> <r_qp_QPlogS>
    -3.234

> <r_qp_CIQPlogS>
    -3.072

> <r_qp_QPlogHERG>
    -2.816

> <r_qp_QPPCaco>
   829.961

> <r_qp_QPlogBB>
    -0.447

> <r_qp_QPPMDCK>
   404.446

> <r_qp_QPlogKp>
    -3.400

> <r_qp_IP(eV)>
    10.000

> <r_qp_EA(eV)>
     0.112

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.004

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.228

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.203

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.077513

$$$$
UB_AYI_024
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    0.8060    0.5540   -0.7230 C   0  0  1  0  0  0
    0.5870   -0.0060   -2.1450 C   0  0  0  0  0  0
   -0.0500   -0.8910   -2.1620 H   0  0  0  0  0  0
    1.5170   -0.2810   -2.6380 H   0  0  0  0  0  0
    0.1360    0.7450   -2.8000 H   0  0  0  0  0  0
   -0.5870    0.9000   -0.0010 C   0  0  1  0  0  0
   -0.3200    1.6810    0.7280 H   0  0  0  0  0  0
   -1.7350    1.5550   -0.8350 C   0  0  1  0  0  0
   -2.4930    1.9090   -0.1220 H   0  0  0  0  0  0
   -1.0820   -0.2690    0.8550 C   0  0  1  0  0  0
   -1.3940   -0.0260    2.3230 C   0  0  0  0  0  0
   -2.4270   -0.1540    1.3440 O   0  0  0  0  0  0
   -1.2260    0.9560    2.7470 H   0  0  0  0  0  0
   -1.2660   -0.8390    3.0270 H   0  0  0  0  0  0
   -0.7010   -1.6490    0.4260 C   0  0  0  0  0  0
   -1.1490   -1.8680   -0.5480 H   0  0  0  0  0  0
   -1.1080   -2.4080    1.1060 H   0  0  0  0  0  0
    0.8180   -1.8020    0.3520 C   0  0  0  0  0  0
    1.0470   -2.4850   -0.4720 H   0  0  0  0  0  0
    1.1530   -2.3050    1.2680 H   0  0  0  0  0  0
    1.5800   -0.4600    0.2120 C   0  0  1  0  0  0
    1.5190    0.0070    1.2100 H   0  0  0  0  0  0
    3.1310   -0.6330   -0.0090 C   0  0  0  0  0  0
    3.5300   -1.5320   -1.1980 C   0  0  0  0  0  0
    4.6190   -1.6670   -1.2260 H   0  0  0  0  0  0
    3.2580   -1.1160   -2.1660 H   0  0  0  0  0  0
    3.0980   -2.5340   -1.1220 H   0  0  0  0  0  0
    3.7560   -1.2910    1.2500 C   0  0  0  0  0  0
    3.4960   -0.7400    2.1610 H   0  0  0  0  0  0
    4.8500   -1.3110    1.1830 H   0  0  0  0  0  0
    3.4220   -2.3260    1.3760 H   0  0  0  0  0  0
    3.7930    0.7550   -0.1690 C   0  0  0  0  0  0
    4.8520    0.6450   -0.4350 H   0  0  0  0  0  0
    3.7780    1.2820    0.7950 H   0  0  0  0  0  0
    3.1090    1.6360   -1.2030 C   0  0  0  0  0  0
    3.2050    1.2080   -2.2060 H   0  0  0  0  0  0
    3.6190    2.6060   -1.2360 H   0  0  0  0  0  0
    1.6440    1.8620   -0.8470 C   0  0  0  0  0  0
    1.2120    2.5280   -1.6020 H   0  0  0  0  0  0
    1.6130    2.4150    0.1010 H   0  0  0  0  0  0
   -1.2160    2.7290   -1.4840 O   0  0  0  0  0  0
   -2.1630    3.3460   -2.3450 C   0  0  1  0  0  0
   -1.6030    4.5510   -2.8400 O   0  0  0  0  0  0
   -1.4190    5.0820   -2.0480 H   0  0  0  0  0  0
   -3.0750    3.5960   -1.7880 H   0  0  0  0  0  0
   -2.4650    2.4260   -3.5300 C   0  0  0  0  0  0
   -1.6000    2.3800   -4.2030 H   0  0  0  0  0  0
   -3.2940    2.8470   -4.1110 H   0  0  0  0  0  0
   -2.7780    1.0450   -3.0500 C   0  0  0  0  0  0
   -2.4580    0.6520   -1.8090 C   0  0  0  0  0  0
   -2.7440   -0.3370   -1.4600 H   0  0  0  0  0  0
   -3.4780    0.1220   -3.9660 C   0  0  0  0  0  0
   -3.6860    0.5300   -4.9690 H   0  0  0  0  0  0
   -3.8120   -1.0170   -3.6620 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 38  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 10  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 50  1  0  0  0
 10 11  1  0  0  0
 10 12  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  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 32  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
 43 44  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  2  0  0  0
 49 52  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
M  END
> <s_m_entry_id>
796

> <s_m_entry_name>
CamMedNP_druglike.804

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.455

> <r_qp_dipole>
     4.155

> <r_qp_SASA>
   530.393

> <r_qp_FOSA>
   403.584

> <r_qp_FISA>
   118.268

> <r_qp_PISA>
     8.541

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1042.905

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0165580

> <r_qp_ACxDN^.5/SA>
   0.0139520

> <r_qp_glob>
   0.9377000

> <r_qp_QPpolrz>
    34.380

> <r_qp_QPlogPC16>
     9.406

> <r_qp_QPlogPoct>
    16.852

> <r_qp_QPlogPw>
    10.170

> <r_qp_QPlogPo/w>
     2.006

> <r_qp_QPlogS>
    -3.061

> <r_qp_CIQPlogS>
    -3.072

> <r_qp_QPlogHERG>
    -2.581

> <r_qp_QPPCaco>
   748.798

> <r_qp_QPlogBB>
    -0.454

> <r_qp_QPPMDCK>
   361.870

> <r_qp_QPlogKp>
    -3.477

> <r_qp_IP(eV)>
    10.121

> <r_qp_EA(eV)>
     0.253

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.002

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.135

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.473

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.096901

$$$$
UB_AYI_025
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    0.7990    0.5840   -0.7280 C   0  0  1  0  0  0
    0.5790    0.0340   -2.1530 C   0  0  0  0  0  0
   -0.0590   -0.8510   -2.1760 H   0  0  0  0  0  0
    1.5090   -0.2390   -2.6480 H   0  0  0  0  0  0
    0.1280    0.7900   -2.8030 H   0  0  0  0  0  0
   -0.5940    0.9300   -0.0030 C   0  0  1  0  0  0
   -0.3250    1.7050    0.7300 H   0  0  0  0  0  0
   -1.7400    1.5950   -0.8350 C   0  0  1  0  0  0
   -2.4950    1.9420   -0.1170 H   0  0  0  0  0  0
   -1.0910   -0.2440    0.8450 C   0  0  1  0  0  0
   -1.3980   -0.0100    2.3160 C   0  0  0  0  0  0
   -2.4340   -0.1280    1.3390 O   0  0  0  0  0  0
   -1.2270    0.9690    2.7460 H   0  0  0  0  0  0
   -1.2700   -0.8270    3.0150 H   0  0  0  0  0  0
   -0.7160   -1.6220    0.4070 C   0  0  0  0  0  0
   -1.1650   -1.8330   -0.5690 H   0  0  0  0  0  0
   -1.1250   -2.3850    1.0820 H   0  0  0  0  0  0
    0.8030   -1.7800    0.3320 C   0  0  0  0  0  0
    1.0300   -2.4570   -0.4980 H   0  0  0  0  0  0
    1.1360   -2.2910    1.2430 H   0  0  0  0  0  0
    1.5690   -0.4390    0.2010 C   0  0  1  0  0  0
    1.5090    0.0210    1.2030 H   0  0  0  0  0  0
    3.1200   -0.6160   -0.0200 C   0  0  0  0  0  0
    3.5170   -1.5080   -1.2140 C   0  0  0  0  0  0
    4.6060   -1.6460   -1.2430 H   0  0  0  0  0  0
    3.2450   -1.0860   -2.1800 H   0  0  0  0  0  0
    3.0820   -2.5100   -1.1450 H   0  0  0  0  0  0
    3.7420   -1.2850    1.2360 C   0  0  0  0  0  0
    3.4820   -0.7390    2.1500 H   0  0  0  0  0  0
    4.8360   -1.3080    1.1690 H   0  0  0  0  0  0
    3.4040   -2.3200    1.3550 H   0  0  0  0  0  0
    3.7870    0.7710   -0.1690 C   0  0  0  0  0  0
    4.8460    0.6590   -0.4360 H   0  0  0  0  0  0
    3.7720    1.2910    0.7980 H   0  0  0  0  0  0
    3.1060    1.6610   -1.1980 C   0  0  0  0  0  0
    3.2020    1.2390   -2.2040 H   0  0  0  0  0  0
    3.6200    2.6300   -1.2250 H   0  0  0  0  0  0
    1.6410    1.8900   -0.8420 C   0  0  0  0  0  0
    1.2140    2.5620   -1.5940 H   0  0  0  0  0  0
    1.6110    2.4360    0.1100 H   0  0  0  0  0  0
   -1.2100    2.7710   -1.4700 O   0  0  0  0  0  0
   -2.1140    3.4070   -2.3640 C   0  0  2  0  0  0
   -1.6120    4.2920   -2.7720 H   0  0  0  0  0  0
   -3.2790    3.8590   -1.6890 O   0  0  0  0  0  0
   -2.9850    4.5980   -1.1310 H   0  0  0  0  0  0
   -2.4830    2.4810   -3.5280 C   0  0  0  0  0  0
   -1.6330    2.4090   -4.2180 H   0  0  0  0  0  0
   -3.3380    2.8970   -4.0740 H   0  0  0  0  0  0
   -2.7940    1.0990   -3.0450 C   0  0  0  0  0  0
   -2.4620    0.6970   -1.8110 C   0  0  0  0  0  0
   -2.7520   -0.2910   -1.4640 H   0  0  0  0  0  0
   -3.5110    0.1820   -3.9540 C   0  0  0  0  0  0
   -3.8000    0.6180   -4.9240 H   0  0  0  0  0  0
   -3.7750   -0.9840   -3.6810 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 38  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 10  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 50  1  0  0  0
 10 11  1  0  0  0
 10 12  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  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 32  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 46  1  0  0  0
 44 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  2  0  0  0
 49 52  1  0  0  0
 50 51  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
M  END
> <s_m_entry_id>
797

> <s_m_entry_name>
CamMedNP_druglike.805

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.455

> <r_qp_dipole>
     5.984

> <r_qp_SASA>
   535.395

> <r_qp_FOSA>
   415.376

> <r_qp_FISA>
   112.807

> <r_qp_PISA>
     7.212

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1043.291

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0343260

> <r_qp_ACxDN^.5/SA>
   0.0138220

> <r_qp_glob>
   0.9291680

> <r_qp_QPpolrz>
    34.383

> <r_qp_QPlogPC16>
     9.314

> <r_qp_QPlogPoct>
    17.043

> <r_qp_QPlogPw>
    10.136

> <r_qp_QPlogPo/w>
     2.039

> <r_qp_QPlogS>
    -3.143

> <r_qp_CIQPlogS>
    -3.072

> <r_qp_QPlogHERG>
    -2.713

> <r_qp_QPPCaco>
   843.629

> <r_qp_QPlogBB>
    -0.428

> <r_qp_QPPMDCK>
   411.650

> <r_qp_QPlogKp>
    -3.381

> <r_qp_IP(eV)>
     9.979

> <r_qp_EA(eV)>
     0.098

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.003

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.255

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.848

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.100122

$$$$
PTA_UDS_088
                    3D
 Structure written by MMmdl.
 34 37  0  0  1  0            999 V2000
    1.4330    0.6690   -0.0720 C   0  0  0  0  0  0
    0.2820    1.4400    0.0920 C   0  0  0  0  0  0
    0.3550    2.5190    0.1910 H   0  0  0  0  0  0
   -0.9640    0.8230    0.1210 C   0  0  0  0  0  0
   -2.0620    1.6180    0.2790 O   0  0  0  0  0  0
   -2.8550    1.0570    0.2920 H   0  0  0  0  0  0
   -1.0800   -0.5570   -0.0110 C   0  0  0  0  0  0
   -2.0480   -1.0470    0.0070 H   0  0  0  0  0  0
    0.0740   -1.3280   -0.1690 C   0  0  0  0  0  0
   -0.0180   -2.4070   -0.2720 H   0  0  0  0  0  0
    1.3390   -0.7220   -0.1880 C   0  0  0  0  0  0
    2.5700   -1.5590   -0.3610 C   0  0  0  0  0  0
    2.6880   -1.8100   -1.4210 H   0  0  0  0  0  0
    2.4760   -2.4970    0.1980 H   0  0  0  0  0  0
    3.7830   -0.7960    0.1500 C   0  0  0  0  0  0
    4.7000   -1.3510   -0.0780 H   0  0  0  0  0  0
    3.7150   -0.7270    1.2440 H   0  0  0  0  0  0
    3.8060    0.6250   -0.4260 C   0  0  1  0  0  0
    4.1760    0.6860   -1.9060 C   0  0  0  0  0  0
    4.6040    1.1700    0.0960 H   0  0  0  0  0  0
    2.6130    1.3640   -0.1120 O   0  0  0  0  0  0
    5.4600    0.2680   -2.3070 C   0  0  0  0  0  0
    6.1910   -0.0900   -1.5890 H   0  0  0  0  0  0
    5.7850    0.3240   -3.6470 C   0  0  0  0  0  0
    4.8970    0.7790   -4.5900 C   0  0  0  0  0  0
    3.6340    1.2050   -4.2450 C   0  0  0  0  0  0
    2.9410    1.5660   -4.9950 H   0  0  0  0  0  0
    3.2760    1.1590   -2.8920 C   0  0  0  0  0  0
    2.2820    1.5010   -2.6140 H   0  0  0  0  0  0
    6.9770   -0.0440   -4.1910 O   0  0  0  0  0  0
    6.7340    0.2300   -5.5860 C   0  0  0  0  0  0
    6.8610   -0.6990   -6.1540 H   0  0  0  0  0  0
    7.4750    0.9590   -5.9350 H   0  0  0  0  0  0
    5.4150    0.7540   -5.8470 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  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
 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 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 22  2  0  0  0
 19 28  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 34  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 30 31  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>
798

> <s_m_entry_name>
CamMedNP_druglike.806

> <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>
   270.284

> <r_qp_dipole>
     3.094

> <r_qp_SASA>
   451.261

> <r_qp_FOSA>
   167.600

> <r_qp_FISA>
    54.398

> <r_qp_PISA>
   229.263

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   798.744

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0119830

> <r_qp_ACxDN^.5/SA>
   0.0066480

> <r_qp_glob>
   0.9225900

> <r_qp_QPpolrz>
    27.359

> <r_qp_QPlogPC16>
     8.199

> <r_qp_QPlogPoct>
    11.896

> <r_qp_QPlogPw>
     6.934

> <r_qp_QPlogPo/w>
     2.932

> <r_qp_QPlogS>
    -3.307

> <r_qp_CIQPlogS>
    -4.367

> <r_qp_QPlogHERG>
    -3.878

> <r_qp_QPPCaco>
  3020.250

> <r_qp_QPlogBB>
     0.077

> <r_qp_QPPMDCK>
  1633.878

> <r_qp_QPlogKp>
    -1.618

> <r_qp_IP(eV)>
     8.953

> <r_qp_EA(eV)>
    -0.040

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.195

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.983

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
3.27689

$$$$
LBS_UY_226_1
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
    1.2220    0.6310   -0.2390 C   0  0  0  0  0  0
    0.0370    1.3470   -0.0390 C   0  0  0  0  0  0
    0.0990    2.4190    0.1150 H   0  0  0  0  0  0
   -1.1790    0.6880   -0.0620 C   0  0  0  0  0  0
   -2.3990    1.2920    0.1050 O   0  0  0  0  0  0
   -2.4130    2.6830    0.3980 C   0  0  0  0  0  0
   -3.4550    2.9850    0.5350 H   0  0  0  0  0  0
   -2.0060    3.2640   -0.4360 H   0  0  0  0  0  0
   -1.8790    2.8970    1.3300 H   0  0  0  0  0  0
   -1.1910   -0.7060   -0.2800 C   0  0  0  0  0  0
   -2.4360   -1.3020   -0.3680 O   0  0  0  0  0  0
   -2.9430   -1.1830   -1.7020 C   0  0  0  0  0  0
   -3.8580   -1.7800   -1.7630 H   0  0  0  0  0  0
   -2.2330   -1.5770   -2.4380 H   0  0  0  0  0  0
   -3.2000   -0.1470   -1.9410 H   0  0  0  0  0  0
   -0.0020   -1.5080   -0.3910 C   0  0  0  0  0  0
    1.2270   -0.7820   -0.4040 C   0  0  0  0  0  0
    2.4690   -1.4510   -0.5650 C   0  0  0  0  0  0
    3.6630   -0.7260   -0.4900 N   0  0  0  0  0  0
    4.8800   -1.2080    0.1430 C   0  0  0  0  0  0
    4.6910   -2.0520    0.8150 H   0  0  0  0  0  0
    5.3290   -0.4160    0.7530 H   0  0  0  0  0  0
    5.6170   -1.5050   -0.6100 H   0  0  0  0  0  0
    3.6060    0.6390   -0.9900 C   0  0  0  0  0  0
    3.3810    0.6280   -2.0650 H   0  0  0  0  0  0
    4.5710    1.1470   -0.8750 H   0  0  0  0  0  0
    2.5290    1.3990   -0.2240 C   0  0  0  0  0  0
    2.3990    2.3880   -0.6790 H   0  0  0  0  0  0
    2.8340    1.5400    0.8200 H   0  0  0  0  0  0
    0.0470   -2.9640   -0.4920 C   0  0  0  0  0  0
    1.2880   -3.6060   -0.7300 C   0  0  0  0  0  0
    2.4540   -2.8340   -0.7970 C   0  0  0  0  0  0
    3.6240   -3.4520   -1.1820 O   0  0  0  0  0  0
    4.1610   -2.7330   -1.5620 H   0  0  0  0  0  0
   -1.0720   -3.8350   -0.3620 C   0  0  0  0  0  0
   -2.0550   -3.4500   -0.1100 H   0  0  0  0  0  0
   -0.9940   -5.2240   -0.5150 C   0  0  0  0  0  0
   -1.8860   -5.8350   -0.4070 H   0  0  0  0  0  0
    0.2230   -5.8120   -0.7960 C   0  0  0  0  0  0
    0.3010   -6.8880   -0.9200 H   0  0  0  0  0  0
    1.3520   -5.0090   -0.8970 C   0  0  0  0  0  0
    2.3090   -5.4910   -1.0950 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 27  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  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 32  2  0  0  0
 19 20  1  0  0  0
 19 24  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
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 41  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
799

> <s_m_entry_name>
CamMedNP_druglike.807

> <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>
   309.364

> <r_qp_dipole>
     5.013

> <r_qp_SASA>
   540.981

> <r_qp_FOSA>
   327.805

> <r_qp_FISA>
    28.669

> <r_qp_PISA>
   184.507

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   964.451

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0260610

> <r_qp_ACxDN^.5/SA>
   0.0060080

> <r_qp_glob>
   0.8726430

> <r_qp_QPpolrz>
    32.279

> <r_qp_QPlogPC16>
     8.978

> <r_qp_QPlogPoct>
    13.591

> <r_qp_QPlogPw>
     6.475

> <r_qp_QPlogPo/w>
     3.989

> <r_qp_QPlogS>
    -4.478

> <r_qp_CIQPlogS>
    -5.076

> <r_qp_QPlogHERG>
    -4.473

> <r_qp_QPPCaco>
  5297.064

> <r_qp_QPlogBB>
     0.132

> <r_qp_QPPMDCK>
  2998.792

> <r_qp_QPlogKp>
    -1.110

> <r_qp_IP(eV)>
     7.604

> <r_qp_EA(eV)>
     0.636

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.497

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    33.395

> <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>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.799821

$$$$
BNG_UY_174_1
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.3760    0.4480    0.3650 C   0  0  0  0  0  0
    0.4380    1.3650    0.8450 C   0  0  0  0  0  0
    0.7750    2.3340    1.1990 H   0  0  0  0  0  0
   -0.9110    1.0230    0.8530 C   0  0  0  0  0  0
   -1.8620    1.8880    1.3100 O   0  0  0  0  0  0
   -1.4280    2.6980    1.6240 H   0  0  0  0  0  0
   -1.3340   -0.2170    0.3880 C   0  0  0  0  0  0
   -2.3900   -0.4690    0.3960 H   0  0  0  0  0  0
   -0.3950   -1.1340   -0.0850 C   0  0  0  0  0  0
   -0.7320   -2.1020   -0.4460 H   0  0  0  0  0  0
    0.9700   -0.8120   -0.0870 C   0  0  0  0  0  0
    1.9730   -1.8010   -0.5990 C   0  0  0  0  0  0
    1.9800   -1.7720   -1.6950 H   0  0  0  0  0  0
    1.7000   -2.8170   -0.2920 H   0  0  0  0  0  0
    3.3480   -1.4680   -0.0430 C   0  0  0  0  0  0
    4.1060   -2.1120   -0.5010 H   0  0  0  0  0  0
    3.3500   -1.6860    1.0340 H   0  0  0  0  0  0
    3.6620    0.0210   -0.2360 C   0  0  1  0  0  0
    3.9750    0.3980   -1.6820 C   0  0  0  0  0  0
    4.5800    0.2310    0.3280 H   0  0  0  0  0  0
    2.6770    0.8780    0.3700 O   0  0  0  0  0  0
    5.1460   -0.0990   -2.2840 C   0  0  0  0  0  0
    5.7980   -0.7320   -1.6890 H   0  0  0  0  0  0
    5.4720    0.2130   -3.6110 C   0  0  0  0  0  0
    6.5950   -0.2390   -4.2610 O   0  0  0  0  0  0
    7.4820   -1.0840   -3.5420 C   0  0  0  0  0  0
    8.3080   -1.3470   -4.2100 H   0  0  0  0  0  0
    6.9880   -2.0140   -3.2430 H   0  0  0  0  0  0
    7.9080   -0.5650   -2.6780 H   0  0  0  0  0  0
    4.6170    1.0430   -4.3600 C   0  0  0  0  0  0
    5.0020    1.3010   -5.6530 O   0  0  0  0  0  0
    4.1590    2.1320   -6.4380 C   0  0  0  0  0  0
    4.6130    2.2280   -7.4290 H   0  0  0  0  0  0
    4.0840    3.1370   -6.0100 H   0  0  0  0  0  0
    3.1700    1.6810   -6.5690 H   0  0  0  0  0  0
    3.4560    1.5450   -3.7660 C   0  0  0  0  0  0
    2.7700    2.1910   -4.3040 H   0  0  0  0  0  0
    3.1410    1.2270   -2.4410 C   0  0  0  0  0  0
    2.2310    1.6420   -2.0160 H   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  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
 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 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 22  2  0  0  0
 19 38  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 30  2  0  0  0
 25 26  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 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
800

> <s_m_entry_name>
CamMedNP_druglike.808

> <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>
   286.327

> <r_qp_dipole>
     1.207

> <r_qp_SASA>
   528.492

> <r_qp_FOSA>
   281.092

> <r_qp_FISA>
    54.398

> <r_qp_PISA>
   193.002

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   917.837

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0015880

> <r_qp_ACxDN^.5/SA>
   0.0056770

> <r_qp_glob>
   0.8642450

> <r_qp_QPpolrz>
    30.495

> <r_qp_QPlogPC16>
     8.734

> <r_qp_QPlogPoct>
    12.599

> <r_qp_QPlogPw>
     6.432

> <r_qp_QPlogPo/w>
     3.623

> <r_qp_QPlogS>
    -4.339

> <r_qp_CIQPlogS>
    -4.578

> <r_qp_QPlogHERG>
    -4.649

> <r_qp_QPPCaco>
  3020.274

> <r_qp_QPlogBB>
    -0.103

> <r_qp_QPPMDCK>
  1633.892

> <r_qp_QPlogKp>
    -1.554

> <r_qp_IP(eV)>
     8.725

> <r_qp_EA(eV)>
    -0.173

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.414

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    45.641

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.36642

$$$$
JW_UY_001
                    3D
 Structure written by MMmdl.
 61 63  0  0  1  0            999 V2000
    1.0270    0.5520   -0.7920 C   0  0  0  0  0  0
    1.9470    1.4480   -1.6120 C   0  0  2  0  0  0
    1.3990    1.6360   -2.5510 H   0  0  0  0  0  0
    0.1080   -0.2720   -1.4700 C   0  0  0  0  0  0
    0.0320   -0.2660   -2.5530 H   0  0  0  0  0  0
   -0.7030   -1.1060   -0.7300 C   0  0  0  0  0  0
   -0.6340   -1.1530    0.6410 C   0  0  0  0  0  0
    0.2520   -0.3700    1.3450 C   0  0  0  0  0  0
    0.3060   -0.4210    2.4270 H   0  0  0  0  0  0
    1.0900    0.4850    0.6190 C   0  0  0  0  0  0
    1.8070    1.0880    1.1710 H   0  0  0  0  0  0
   -1.6330   -1.9600   -1.2330 O   0  0  0  0  0  0
   -2.1440   -2.5490   -0.0200 C   0  0  0  0  0  0
   -1.9890   -3.6330   -0.0640 H   0  0  0  0  0  0
   -3.2200   -2.3500    0.0410 H   0  0  0  0  0  0
   -1.5140   -2.0420    1.1750 O   0  0  0  0  0  0
    3.2510    0.7310   -2.0290 C   0  0  2  0  0  0
    2.9600   -0.1950   -2.5370 H   0  0  0  0  0  0
    4.1680    0.3520   -0.8640 C   0  0  0  0  0  0
    4.2250    0.9980    0.1830 O   0  0  0  0  0  0
    4.9970   -0.7280   -1.0000 N   0  0  0  0  0  0
    5.5820   -0.8800   -0.1860 H   0  0  0  0  0  0
    5.1480   -1.6630   -2.1050 C   0  0  0  0  0  0
    4.5620   -3.0440   -1.7760 C   0  0  0  0  0  0
    4.9400   -4.0450   -2.8690 C   0  0  0  0  0  0
    4.5580   -5.0440   -2.6320 H   0  0  0  0  0  0
    6.0280   -4.1200   -2.9700 H   0  0  0  0  0  0
    4.5290   -3.7480   -3.8400 H   0  0  0  0  0  0
    3.0420   -3.0050   -1.6090 C   0  0  0  0  0  0
    2.7510   -2.3520   -0.7800 H   0  0  0  0  0  0
    2.6510   -4.0050   -1.3890 H   0  0  0  0  0  0
    2.5500   -2.6450   -2.5180 H   0  0  0  0  0  0
    4.9960   -3.3950   -0.8300 H   0  0  0  0  0  0
    6.2280   -1.7510   -2.2700 H   0  0  0  0  0  0
    4.7160   -1.2590   -3.0240 H   0  0  0  0  0  0
    4.0400    1.5950   -3.0320 C   0  0  0  0  0  0
    3.5920    1.4750   -4.0270 H   0  0  0  0  0  0
    5.0700    1.2280   -3.1080 H   0  0  0  0  0  0
    4.0550    3.0750   -2.7160 C   0  0  0  0  0  0
    5.0390    3.9220   -3.4930 C   0  0  0  0  0  0
    5.0150    3.6200   -4.5480 H   0  0  0  0  0  0
    3.2240    3.6240   -1.8120 C   0  0  0  0  0  0
    3.2770    4.6900   -1.6040 H   0  0  0  0  0  0
    4.7210    4.9740   -3.4780 H   0  0  0  0  0  0
    2.1960    2.8540   -1.0330 C   0  0  0  0  0  0
    1.2520    3.4130   -1.0470 H   0  0  0  0  0  0
    2.5160    2.8300    0.0130 H   0  0  0  0  0  0
    6.4640    3.8160   -2.9400 C   0  0  0  0  0  0
    6.4800    4.1360   -1.8900 H   0  0  0  0  0  0
    6.8050    2.7760   -2.9330 H   0  0  0  0  0  0
    7.4150    4.6970   -3.7050 C   0  0  0  0  0  0
    7.3610    5.7510   -3.4320 H   0  0  0  0  0  0
    8.3060    4.3240   -4.6430 C   0  0  0  0  0  0
    9.2140    5.3390   -5.2870 C   0  0  0  0  0  0
    9.0600    6.3480   -4.8890 H   0  0  0  0  0  0
    9.0360    5.3770   -6.3670 H   0  0  0  0  0  0
   10.2620    5.0720   -5.1160 H   0  0  0  0  0  0
    8.4880    2.9200   -5.1500 C   0  0  0  0  0  0
    7.7340    2.2220   -4.7780 H   0  0  0  0  0  0
    9.4730    2.5390   -4.8590 H   0  0  0  0  0  0
    8.4220    2.9030   -6.2430 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 45  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  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  1  0  0  0
 17 36  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 34  1  0  0  0
 23 35  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 42  2  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 40 48  1  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
 53 58  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
M  END
> <s_m_entry_id>
801

> <s_m_entry_name>
CamMedNP_druglike.810

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   383.530

> <r_qp_dipole>
     4.076

> <r_qp_SASA>
   667.612

> <r_qp_FOSA>
   509.345

> <r_qp_FISA>
    32.614

> <r_qp_PISA>
   125.653

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1281.536

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0129650

> <r_qp_ACxDN^.5/SA>
   0.0059920

> <r_qp_glob>
   0.8546630

> <r_qp_QPpolrz>
    42.480

> <r_qp_QPlogPC16>
    11.447

> <r_qp_QPlogPoct>
    17.268

> <r_qp_QPlogPw>
     7.917

> <r_qp_QPlogPo/w>
     4.970

> <r_qp_QPlogS>
    -5.353

> <r_qp_CIQPlogS>
    -5.347

> <r_qp_QPlogHERG>
    -3.109

> <r_qp_QPPCaco>
  3407.300

> <r_qp_QPlogBB>
    -0.096

> <r_qp_QPPMDCK>
  2732.185

> <r_qp_QPlogKp>
    -1.102

> <r_qp_IP(eV)>
     8.926

> <r_qp_EA(eV)>
    -0.163

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.767

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    19.374

> <r_qp_PSA>
    50.766

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.134463

$$$$
JCN_UD_014
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
    2.1720   -0.0300   -0.7600 C   0  0  2  0  0  0
    2.1480   -0.1160   -1.8510 H   0  0  0  0  0  0
    0.7110   -0.0810   -0.2730 C   0  0  0  0  0  0
    0.6720    0.1160    0.8060 H   0  0  0  0  0  0
    0.0410   -1.4150   -0.5710 C   0  0  0  0  0  0
   -0.0720   -1.5520   -1.6530 H   0  0  0  0  0  0
   -0.9840   -1.4010   -0.1820 H   0  0  0  0  0  0
    0.8080   -2.5830    0.0420 C   0  0  1  0  0  0
    0.7960   -2.4680    1.1320 H   0  0  0  0  0  0
    0.1460   -3.8200   -0.3330 O   0  0  0  0  0  0
    3.0040   -3.7030    0.4730 C   0  0  0  0  0  0
    4.0260   -3.9040    0.1350 H   0  0  0  0  0  0
    2.2950   -2.6340   -0.4030 C   0  0  2  0  0  0
    2.9710   -1.2340   -0.1660 C   0  0  1  0  0  0
    2.9810   -1.0800    0.9250 H   0  0  0  0  0  0
    0.1090    0.6910   -0.7600 H   0  0  0  0  0  0
    2.4740   -4.6620    0.4500 H   0  0  0  0  0  0
    3.0520   -3.3850    1.5200 H   0  0  0  0  0  0
    2.3670   -3.0350   -1.8830 C   0  0  0  0  0  0
    2.0870   -2.3280   -2.8390 O   0  0  0  0  0  0
    2.7710   -4.3020   -2.1000 O   0  0  0  0  0  0
    2.7320   -4.4100   -3.0740 H   0  0  0  0  0  0
    4.4410   -1.1950   -0.6220 C   0  0  0  0  0  0
    4.5140   -1.3580   -1.7040 H   0  0  0  0  0  0
    5.0150   -1.9960   -0.1460 H   0  0  0  0  0  0
    5.1120    0.1250   -0.2580 C   0  0  0  0  0  0
    4.3810    1.3380   -0.8370 C   0  0  2  0  0  0
    5.0930    2.6570   -0.4220 C   0  0  0  0  0  0
    4.7970    3.5930   -1.5710 C   0  0  0  0  0  0
    5.1940    4.8680   -1.6460 C   0  0  0  0  0  0
    5.7580    5.3290   -0.8410 H   0  0  0  0  0  0
    4.9630    5.4810   -2.5120 H   0  0  0  0  0  0
    6.1770    2.5120   -0.3450 H   0  0  0  0  0  0
    4.7180    3.0410    0.5320 H   0  0  0  0  0  0
    2.8690    1.3300   -0.4080 C   0  0  1  0  0  0
    2.8360    1.4180    0.6890 H   0  0  0  0  0  0
    6.1510    0.1010   -0.6070 H   0  0  0  0  0  0
    5.1570    0.2130    0.8360 H   0  0  0  0  0  0
    4.4990    1.4170   -2.3720 C   0  0  0  0  0  0
    3.8970    0.6760   -2.9070 H   0  0  0  0  0  0
    5.5400    1.2810   -2.6960 H   0  0  0  0  0  0
    4.0340    2.8460   -2.6410 C   0  0  1  0  0  0
    4.2960    3.1660   -3.6540 H   0  0  0  0  0  0
    2.5200    2.9330   -2.4060 C   0  0  0  0  0  0
    2.0050    2.2560   -3.0990 H   0  0  0  0  0  0
    2.1630    3.9450   -2.6300 H   0  0  0  0  0  0
    2.1280    2.5730   -0.9660 C   0  0  0  0  0  0
    1.0420    2.4890   -0.8950 H   0  0  0  0  0  0
    2.3710    3.4290   -0.3210 H   0  0  0  0  0  0
   -0.8260   -4.4320    0.3860 C   0  0  0  0  0  0
   -1.1580   -3.8590    1.7300 C   0  0  0  0  0  0
   -1.9800   -4.4350    2.1670 H   0  0  0  0  0  0
   -1.4950   -2.8250    1.6420 H   0  0  0  0  0  0
   -0.2990   -3.9460    2.4010 H   0  0  0  0  0  0
   -1.3950   -5.4310   -0.0440 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 14  1  0  0  0
  1 35  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 16  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 13  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 17  1  0  0  0
 11 18  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  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 37  1  0  0  0
 26 38  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 27 39  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 34  1  0  0  0
 29 30  2  0  0  0
 29 42  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 35 36  1  0  0  0
 35 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  1  0  0  0
 50 55  2  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
M  END
> <s_m_entry_id>
802

> <s_m_entry_name>
CamMedNP_druglike.811

> <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>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   346.466

> <r_qp_dipole>
     5.777

> <r_qp_SASA>
   583.399

> <r_qp_FOSA>
   431.071

> <r_qp_FISA>
   122.767

> <r_qp_PISA>
    29.560

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1100.708

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0303190

> <r_qp_ACxDN^.5/SA>
   0.0068560

> <r_qp_glob>
   0.8837180

> <r_qp_QPpolrz>
    36.894

> <r_qp_QPlogPC16>
     9.849

> <r_qp_QPlogPoct>
    16.003

> <r_qp_QPlogPw>
     7.123

> <r_qp_QPlogPo/w>
     4.233

> <r_qp_QPlogS>
    -5.136

> <r_qp_CIQPlogS>
    -4.640

> <r_qp_QPlogHERG>
    -1.747

> <r_qp_QPPCaco>
   171.909

> <r_qp_QPlogBB>
    -0.605

> <r_qp_QPPMDCK>
    93.807

> <r_qp_QPlogKp>
    -3.486

> <r_qp_IP(eV)>
     9.857

> <r_qp_EA(eV)>
    -0.907

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.610

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.738

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.334

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000827

$$$$
ETS_UY_067
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    0.9870    0.6150    0.3850 C   0  0  0  0  0  0
    2.3120    0.8950   -0.2800 C   0  0  0  0  0  0
    2.9520   -0.3820   -0.8270 C   0  0  0  0  0  0
    4.2570   -0.1260   -1.4080 N   0  0  0  0  0  0
    4.3350   -0.0790   -2.4160 H   0  0  0  0  0  0
    2.3280   -0.8230   -1.6120 H   0  0  0  0  0  0
    3.0680   -1.1310   -0.0340 H   0  0  0  0  0  0
    2.9780    1.3850    0.4410 H   0  0  0  0  0  0
    2.1770    1.6210   -1.0920 H   0  0  0  0  0  0
   -0.2130    0.7620   -0.3270 C   0  0  0  0  0  0
   -0.2250    1.0880   -1.3610 H   0  0  0  0  0  0
   -1.3940    0.4800    0.3290 C   0  0  0  0  0  0
   -1.4150    0.0610    1.6380 C   0  0  0  0  0  0
   -0.2570   -0.1000    2.3680 C   0  0  0  0  0  0
   -0.2860   -0.4320    3.3990 H   0  0  0  0  0  0
    0.9550    0.1800    1.7310 C   0  0  0  0  0  0
    1.8850    0.0600    2.2850 H   0  0  0  0  0  0
   -2.6420    0.5720   -0.2050 O   0  0  0  0  0  0
   -3.4510    0.1690    0.9210 C   0  0  0  0  0  0
   -4.0430   -0.7070    0.6320 H   0  0  0  0  0  0
   -4.1340    0.9880    1.1720 H   0  0  0  0  0  0
   -2.6770   -0.1630    2.0920 O   0  0  0  0  0  0
    5.3770    0.0320   -0.6200 C   0  0  0  0  0  0
    6.6310    0.3040   -1.3490 C   0  0  0  0  0  0
    7.5180   -0.1110   -0.8840 H   0  0  0  0  0  0
    6.6930    1.0870   -2.4310 C   0  0  0  0  0  0
    7.9460    1.4040   -3.1280 C   0  0  0  0  0  0
    5.8060    1.5740   -2.8260 H   0  0  0  0  0  0
    5.3880   -0.0840    0.5990 O   0  0  0  0  0  0
    8.9540    0.4500   -3.3260 C   0  0  0  0  0  0
    8.8420   -0.5660   -2.9530 H   0  0  0  0  0  0
   10.1210    0.7830   -4.0190 C   0  0  0  0  0  0
   10.8980    0.0380   -4.1640 H   0  0  0  0  0  0
   10.2870    2.0690   -4.5290 C   0  0  0  0  0  0
   11.1940    2.3270   -5.0680 H   0  0  0  0  0  0
    9.2850    3.0220   -4.3540 C   0  0  0  0  0  0
    9.4120    4.0230   -4.7560 H   0  0  0  0  0  0
    8.1180    2.6890   -3.6620 C   0  0  0  0  0  0
    7.3490    3.4480   -3.5350 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 10  2  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 16 17  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  1  0  0  0
 23 29  2  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 30  2  0  0  0
 27 38  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
803

> <s_m_entry_name>
CamMedNP_druglike.812

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   295.337

> <r_qp_dipole>
     5.594

> <r_qp_SASA>
   564.102

> <r_qp_FOSA>
   167.786

> <r_qp_FISA>
    52.605

> <r_qp_PISA>
   343.712

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   975.423

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0320860

> <r_qp_ACxDN^.5/SA>
   0.0070910

> <r_qp_glob>
   0.8432110

> <r_qp_QPpolrz>
    32.312

> <r_qp_QPlogPC16>
    10.266

> <r_qp_QPlogPoct>
    14.276

> <r_qp_QPlogPw>
     7.853

> <r_qp_QPlogPo/w>
     3.764

> <r_qp_QPlogS>
    -4.143

> <r_qp_CIQPlogS>
    -4.450

> <r_qp_QPlogHERG>
    -5.708

> <r_qp_QPPCaco>
  3140.879

> <r_qp_QPlogBB>
    -0.291

> <r_qp_QPPMDCK>
  1704.526

> <r_qp_QPlogKp>
    -0.702

> <r_qp_IP(eV)>
     8.946

> <r_qp_EA(eV)>
     0.535

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.248

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.463

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
4.219243

$$$$
PTA_UDS_007
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    1.4210    0.5580   -0.1720 C   0  0  1  0  0  0
    1.2410    0.4390    0.9040 H   0  0  0  0  0  0
    0.2050    1.3630   -0.6760 C   0  0  0  0  0  0
    0.2150    1.4390   -1.7690 H   0  0  0  0  0  0
    0.2220    2.3900   -0.2950 H   0  0  0  0  0  0
   -1.1070    0.7190   -0.2310 C   0  0  0  0  0  0
   -1.9240    1.1110   -0.8470 H   0  0  0  0  0  0
   -1.3230    1.0100    0.8040 H   0  0  0  0  0  0
   -1.1040   -0.7760   -0.3020 C   0  0  0  0  0  0
   -2.0780   -1.2380   -0.1570 H   0  0  0  0  0  0
   -0.0100   -1.5290   -0.5220 C   0  0  0  0  0  0
    1.3940   -0.9180   -0.7320 C   0  0  1  0  0  0
    1.6630   -0.9980   -2.2550 C   0  0  0  0  0  0
    1.5240   -2.0150   -2.6400 H   0  0  0  0  0  0
    2.6870   -0.7300   -2.5190 H   0  0  0  0  0  0
    0.9870   -0.3550   -2.8270 H   0  0  0  0  0  0
   -0.1740   -3.0080   -0.5910 C   0  0  0  0  0  0
    0.6360   -3.7980   -1.0500 O   0  0  0  0  0  0
   -1.3330   -3.4540   -0.0590 O   0  0  0  0  0  0
   -1.2890   -4.4270   -0.1630 H   0  0  0  0  0  0
    2.4730   -1.7380    0.0340 C   0  0  0  0  0  0
    2.8390   -2.5510   -0.6070 H   0  0  0  0  0  0
    2.0290   -2.2330    0.9080 H   0  0  0  0  0  0
    3.6920   -0.9600    0.5410 C   0  0  0  0  0  0
    4.5580   -1.6350    0.5210 H   0  0  0  0  0  0
    3.5470   -0.7220    1.5980 H   0  0  0  0  0  0
    4.0070    0.3120   -0.2490 C   0  0  2  0  0  0
    4.2110   -0.0180   -1.2760 H   0  0  0  0  0  0
    5.3410    0.9040    0.2290 C   0  0  0  0  0  0
    5.6050    1.8040   -0.3340 H   0  0  0  0  0  0
    6.1510    0.1810    0.0780 H   0  0  0  0  0  0
    5.3260    1.1480    1.2950 H   0  0  0  0  0  0
    2.8020    1.3230   -0.2980 C   0  0  1  0  0  0
    2.9000    2.0820   -1.6580 C   0  0  0  0  0  0
    2.1600    2.8880   -1.7290 H   0  0  0  0  0  0
    2.7500    1.4290   -2.5200 H   0  0  0  0  0  0
    3.8840    2.5500   -1.7810 H   0  0  0  0  0  0
    2.9020    2.4730    0.7730 C   0  0  0  0  0  0
    2.9590    2.1300    2.2640 C   0  0  0  0  0  0
    3.5480    3.1180    3.1650 C   0  0  0  0  0  0
    2.4900    1.0930    2.7210 O   0  0  0  0  0  0
    2.0530    3.1600    0.6600 H   0  0  0  0  0  0
    3.7940    3.0680    0.5420 H   0  0  0  0  0  0
    4.0610    4.4220    2.9110 C   0  0  0  0  0  0
    4.1120    4.9500    1.9690 H   0  0  0  0  0  0
    4.4960    4.9160    4.1190 C   0  0  0  0  0  0
    4.9520    5.8450    4.4290 H   0  0  0  0  0  0
    4.2850    4.0090    5.1050 O   0  0  0  0  0  0
    3.7100    2.9260    4.5240 C   0  0  0  0  0  0
    3.4760    2.1060    5.1890 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 12  1  0  0  0
  1 33  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  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 21  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
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 40 44  1  0  0  0
 40 49  2  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
804

> <s_m_entry_name>
CamMedNP_druglike.813

> <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>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   330.423

> <r_qp_dipole>
     5.165

> <r_qp_SASA>
   547.462

> <r_qp_FOSA>
   282.789

> <r_qp_FISA>
   102.526

> <r_qp_PISA>
   162.147

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1019.579

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0261680

> <r_qp_ACxDN^.5/SA>
   0.0082200

> <r_qp_glob>
   0.8948660

> <r_qp_QPpolrz>
    33.630

> <r_qp_QPlogPC16>
     9.952

> <r_qp_QPlogPoct>
    15.124

> <r_qp_QPlogPw>
     7.852

> <r_qp_QPlogPo/w>
     3.888

> <r_qp_QPlogS>
    -4.081

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -2.199

> <r_qp_QPPCaco>
   267.454

> <r_qp_QPlogBB>
    -0.531

> <r_qp_QPPMDCK>
   151.256

> <r_qp_QPlogKp>
    -2.454

> <r_qp_IP(eV)>
     9.725

> <r_qp_EA(eV)>
     0.119

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.215

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.153

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.824

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.115081

$$$$
BNG_UY_012
                    3D
 Structure written by MMmdl.
 52 56  0  0  1  0            999 V2000
    1.1570    0.6040   -1.1020 C   0  0  2  0  0  0
    0.8390    0.1540   -2.0540 H   0  0  0  0  0  0
    0.1060    1.6810   -0.7860 C   0  0  0  0  0  0
    0.0580    2.4320   -1.5790 H   0  0  0  0  0  0
    0.3570    2.2030    0.1430 H   0  0  0  0  0  0
   -1.3000    1.0920   -0.6790 C   0  0  0  0  0  0
   -1.6390    0.7960   -1.6780 H   0  0  0  0  0  0
   -1.9930    1.8740   -0.3470 H   0  0  0  0  0  0
   -1.3910   -0.0960    0.2740 C   0  0  0  0  0  0
   -2.3970   -0.5290    0.2000 H   0  0  0  0  0  0
   -1.3000    0.2930    1.2980 H   0  0  0  0  0  0
   -0.3130   -1.1910    0.0490 C   0  0  2  0  0  0
   -0.4240   -2.1600    1.2500 C   0  0  0  0  0  0
   -1.4400   -2.5670    1.3290 H   0  0  0  0  0  0
   -0.1930   -1.6510    2.1920 H   0  0  0  0  0  0
    1.0880   -0.5070   -0.0090 C   0  0  1  0  0  0
    1.2070   -0.0240    0.9710 H   0  0  0  0  0  0
    2.2840   -1.4560   -0.1650 C   0  0  0  0  0  0
    2.3150   -1.8240   -1.1980 H   0  0  0  0  0  0
    2.1810   -2.3300    0.4830 H   0  0  0  0  0  0
    3.6160   -0.7480    0.1400 C   0  0  1  0  0  0
    3.6200    0.7580   -0.2040 C   0  0  2  0  0  0
    2.6290    1.0880   -1.3720 C   0  0  2  0  0  0
    2.9630    0.4590   -2.2140 H   0  0  0  0  0  0
    4.3900   -1.2430   -0.4630 H   0  0  0  0  0  0
    3.9390   -0.9150    1.5370 O   0  0  0  0  0  0
    5.0630    1.2000   -0.6290 C   0  0  0  0  0  0
    0.2480   -3.0200    1.1680 H   0  0  0  0  0  0
    5.3220    0.8650   -1.6390 H   0  0  0  0  0  0
    5.8170    0.8240    0.0730 H   0  0  0  0  0  0
    4.9860    2.6960   -0.5400 C   0  0  2  0  0  0
    5.9260    3.2220   -0.5290 H   0  0  0  0  0  0
   -0.6270   -1.9760   -1.2290 C   0  0  0  0  0  0
   -1.3930   -1.6500   -2.1220 O   0  0  0  0  0  0
    0.0550   -3.1350   -1.3310 O   0  0  0  0  0  0
   -0.2380   -3.5260   -2.1800 H   0  0  0  0  0  0
    4.5700   -2.0670    1.8940 C   0  0  0  0  0  0
    4.8250   -2.0650    3.3710 C   0  0  0  0  0  0
    5.3460   -2.9850    3.6500 H   0  0  0  0  0  0
    3.8750   -2.0250    3.9100 H   0  0  0  0  0  0
    5.4560   -1.2130    3.6370 H   0  0  0  0  0  0
    4.8860   -2.9780    1.1420 O   0  0  0  0  0  0
    3.3540    1.7520    0.9700 C   0  0  0  0  0  0
    3.9140    1.4850    1.8740 H   0  0  0  0  0  0
    2.3030    1.8580    1.2400 H   0  0  0  0  0  0
    3.9060    3.0420    0.4300 C   0  0  2  0  0  0
    4.0530    3.8300    1.1500 H   0  0  0  0  0  0
    3.7350    3.3640   -1.0330 C   0  0  2  0  0  0
    3.8000    4.3980   -1.3470 H   0  0  0  0  0  0
    2.8030    2.5480   -1.8840 C   0  0  0  0  0  0
    3.2240    2.5110   -2.8970 H   0  0  0  0  0  0
    1.8670    3.0940   -1.9840 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 16  1  0  0  0
  1 23  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 12  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 28  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 26 37  1  0  0  0
 27 29  1  0  0  0
 27 30  1  0  0  0
 27 31  1  0  0  0
 31 32  1  0  0  0
 31 46  1  0  0  0
 31 48  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 42  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
M  END
> <s_m_entry_id>
805

> <s_m_entry_name>
CamMedNP_druglike.814

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   332.439

> <r_qp_dipole>
     3.497

> <r_qp_SASA>
   552.258

> <r_qp_FOSA>
   443.741

> <r_qp_FISA>
   108.517

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1038.620

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0117730

> <r_qp_ACxDN^.5/SA>
   0.0072430

> <r_qp_glob>
   0.8981060

> <r_qp_QPpolrz>
    34.127

> <r_qp_QPlogPC16>
     9.038

> <r_qp_QPlogPoct>
    14.682

> <r_qp_QPlogPw>
     6.750

> <r_qp_QPlogPo/w>
     3.909

> <r_qp_QPlogS>
    -4.585

> <r_qp_CIQPlogS>
    -4.109

> <r_qp_QPlogHERG>
    -1.373

> <r_qp_QPPCaco>
   234.658

> <r_qp_QPlogBB>
    -0.454

> <r_qp_QPPMDCK>
   131.311

> <r_qp_QPlogKp>
    -3.327

> <r_qp_IP(eV)>
    10.598

> <r_qp_EA(eV)>
    -0.924

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.446

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.260

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.360

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
3

> <i_qp_#in56>
13

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.004068

$$$$
OTH_UD_XX08
                    3D
 Structure written by MMmdl.
 30 31  0  0  1  0            999 V2000
    0.9130    1.0460    0.4950 C   0  0  0  0  0  0
    1.6790    1.8020    0.4040 H   0  0  0  0  0  0
   -0.3540    1.3430   -0.1960 C   0  0  0  0  0  0
   -0.4830    2.3900   -0.8180 O   0  0  0  0  0  0
   -1.3590    0.4140   -0.1150 O   0  0  0  0  0  0
   -1.1710   -0.7820    0.6140 C   0  0  0  0  0  0
   -2.3050   -1.6840    0.6370 C   0  0  0  0  0  0
   -2.1700   -2.5960    1.2130 H   0  0  0  0  0  0
   -3.4670   -1.4700    0.0010 C   0  0  0  0  0  0
   -3.6160   -0.5790   -0.6050 H   0  0  0  0  0  0
   -4.6000   -2.4000    0.0450 C   0  0  0  0  0  0
   -0.0170   -1.0410    1.2410 C   0  0  0  0  0  0
    0.1400   -1.9540    1.8060 H   0  0  0  0  0  0
    1.0660   -0.0950    1.1780 C   0  0  0  0  0  0
    2.1790   -0.5100    1.8670 O   0  0  0  0  0  0
    3.3120    0.3500    1.8730 C   0  0  0  0  0  0
    4.0980   -0.1310    2.4620 H   0  0  0  0  0  0
    3.0740    1.3080    2.3470 H   0  0  0  0  0  0
    3.6950    0.5000    0.8580 H   0  0  0  0  0  0
   -5.3580   -2.6060   -1.1170 C   0  0  0  0  0  0
   -5.0900   -2.1060   -2.0450 H   0  0  0  0  0  0
   -6.4620   -3.4640   -1.1050 C   0  0  0  0  0  0
   -7.0360   -3.6200   -2.0150 H   0  0  0  0  0  0
   -6.8280   -4.1170    0.0720 C   0  0  0  0  0  0
   -7.6880   -4.7800    0.0670 H   0  0  0  0  0  0
   -6.0870   -3.8980    1.2290 C   0  0  0  0  0  0
   -6.4130   -4.5030    2.4080 O   0  0  0  0  0  0
   -7.1960   -5.0610    2.2670 H   0  0  0  0  0  0
   -4.9850   -3.0460    1.2260 C   0  0  0  0  0  0
   -4.4450   -2.8860    2.1550 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 14  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 12  2  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 20  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 14  1  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
 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
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 29  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
806

> <s_m_entry_name>
CamMedNP_druglike.815

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   244.246

> <r_qp_dipole>
     5.218

> <r_qp_SASA>
   498.784

> <r_qp_FOSA>
   119.901

> <r_qp_FISA>
   124.710

> <r_qp_PISA>
   254.173

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   821.814

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0331340

> <r_qp_ACxDN^.5/SA>
   0.0080200

> <r_qp_glob>
   0.8506840

> <r_qp_QPpolrz>
    25.952

> <r_qp_QPlogPC16>
     8.634

> <r_qp_QPlogPoct>
    12.302

> <r_qp_QPlogPw>
     7.798

> <r_qp_QPlogPo/w>
     2.398

> <r_qp_QPlogS>
    -3.382

> <r_qp_CIQPlogS>
    -3.320

> <r_qp_QPlogHERG>
    -5.160

> <r_qp_QPPCaco>
   650.535

> <r_qp_QPlogBB>
    -0.887

> <r_qp_QPPMDCK>
   310.826

> <r_qp_QPlogKp>
    -2.442

> <r_qp_IP(eV)>
     9.080

> <r_qp_EA(eV)>
     1.084

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.116

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.338

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.913

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.60891

$$$$
OTH_UD_XX09
                    3D
 Structure written by MMmdl.
 30 31  0  0  1  0            999 V2000
    0.9210    1.0400    0.4710 C   0  0  0  0  0  0
    1.6900    1.7920    0.3670 H   0  0  0  0  0  0
   -0.3400    1.3240   -0.2370 C   0  0  0  0  0  0
   -0.4610    2.3540   -0.8900 O   0  0  0  0  0  0
   -1.3500    0.4020   -0.1350 O   0  0  0  0  0  0
   -1.1720   -0.7780    0.6240 C   0  0  0  0  0  0
   -2.3060   -1.6820    0.6550 C   0  0  0  0  0  0
   -2.1590   -2.5990    1.2210 H   0  0  0  0  0  0
   -3.4750   -1.4670    0.0340 C   0  0  0  0  0  0
   -3.6300   -0.5680   -0.5580 H   0  0  0  0  0  0
   -4.6070   -2.4030    0.0640 C   0  0  0  0  0  0
   -0.0210   -1.0260    1.2610 C   0  0  0  0  0  0
    0.1300   -1.9280    1.8460 H   0  0  0  0  0  0
    1.0650   -0.0830    1.1840 C   0  0  0  0  0  0
    2.1700   -0.4840    1.8920 O   0  0  0  0  0  0
    3.3060    0.3730    1.8860 C   0  0  0  0  0  0
    4.0850   -0.0960    2.4940 H   0  0  0  0  0  0
    3.0670    1.3430    2.3340 H   0  0  0  0  0  0
    3.6980    0.4960    0.8710 H   0  0  0  0  0  0
   -5.3920   -2.5460   -1.0900 C   0  0  0  0  0  0
   -5.1440   -1.9960   -1.9960 H   0  0  0  0  0  0
   -6.4970   -3.4030   -1.1040 C   0  0  0  0  0  0
   -7.0820   -3.4990   -2.0130 H   0  0  0  0  0  0
   -6.8250   -4.1110    0.0480 C   0  0  0  0  0  0
   -7.8940   -4.9580    0.0820 O   0  0  0  0  0  0
   -8.3240   -4.9500   -0.7890 H   0  0  0  0  0  0
   -6.0700   -3.9720    1.2070 C   0  0  0  0  0  0
   -6.3430   -4.5240    2.1020 H   0  0  0  0  0  0
   -4.9660   -3.1150    1.2170 C   0  0  0  0  0  0
   -4.4020   -3.0040    2.1400 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 14  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 12  2  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 20  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 14  1  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
 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
 24 27  1  0  0  0
 25 26  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
807

> <s_m_entry_name>
CamMedNP_druglike.816

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   244.246

> <r_qp_dipole>
     4.068

> <r_qp_SASA>
   497.521

> <r_qp_FOSA>
   119.008

> <r_qp_FISA>
   124.905

> <r_qp_PISA>
   253.607

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   820.617

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0201650

> <r_qp_ACxDN^.5/SA>
   0.0080400

> <r_qp_glob>
   0.8520150

> <r_qp_QPpolrz>
    25.899

> <r_qp_QPlogPC16>
     8.626

> <r_qp_QPlogPoct>
    12.110

> <r_qp_QPlogPw>
     7.793

> <r_qp_QPlogPo/w>
     2.388

> <r_qp_QPlogS>
    -3.357

> <r_qp_CIQPlogS>
    -3.320

> <r_qp_QPlogHERG>
    -5.136

> <r_qp_QPPCaco>
   647.774

> <r_qp_QPlogBB>
    -0.885

> <r_qp_QPPMDCK>
   309.401

> <r_qp_QPlogKp>
    -2.448

> <r_qp_IP(eV)>
     8.923

> <r_qp_EA(eV)>
     1.036

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.118

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.247

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.954

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.632222

$$$$
BNG_UY_078_1
                    3D
 Structure written by MMmdl.
 45 46  0  0  1  0            999 V2000
    1.1490    0.3760    0.9360 C   0  0  0  0  0  0
    0.2310    1.3260    1.3840 C   0  0  0  0  0  0
    0.5580    2.1800    1.9720 H   0  0  0  0  0  0
   -1.1310    1.1900    1.0800 C   0  0  0  0  0  0
   -1.8110    1.9510    1.4520 H   0  0  0  0  0  0
   -1.5830    0.1020    0.3270 C   0  0  0  0  0  0
   -2.8790   -0.1450   -0.0340 O   0  0  0  0  0  0
   -3.8370    0.8820    0.2290 C   0  0  0  0  0  0
   -5.1360    0.4350   -0.3730 C   0  0  0  0  0  0
   -5.0460    0.0720   -1.3960 H   0  0  0  0  0  0
   -6.3520    0.4170    0.2110 C   0  0  0  0  0  0
   -7.5520   -0.0980   -0.5410 C   0  0  0  0  0  0
   -7.3020   -0.4030   -1.5620 H   0  0  0  0  0  0
   -8.3200    0.6800   -0.6100 H   0  0  0  0  0  0
   -7.9810   -0.9680   -0.0350 H   0  0  0  0  0  0
   -6.6310    0.9250    1.6140 C   0  0  0  0  0  0
   -5.9430    1.7480    1.8460 H   0  0  0  0  0  0
   -6.5250   -0.1700    2.6880 C   0  0  1  0  0  0
   -6.5460    0.4310    4.0680 C   0  0  0  0  0  0
   -7.5130    0.8500    4.3490 H   0  0  0  0  0  0
   -5.5410    0.4980    4.9620 C   0  0  0  0  0  0
   -5.7610    1.1230    6.3160 C   0  0  0  0  0  0
   -6.7910    1.4720    6.4520 H   0  0  0  0  0  0
   -5.0990    1.9850    6.4480 H   0  0  0  0  0  0
   -5.5500    0.3960    7.1070 H   0  0  0  0  0  0
   -4.1420   -0.0040    4.7360 C   0  0  0  0  0  0
   -3.9630   -0.3560    3.7180 H   0  0  0  0  0  0
   -3.9230   -0.8310    5.4190 H   0  0  0  0  0  0
   -3.4200    0.7980    4.9240 H   0  0  0  0  0  0
   -5.6380   -0.7870    2.5180 H   0  0  0  0  0  0
   -7.6580   -1.0360    2.6020 O   0  0  0  0  0  0
   -7.5550   -1.7010    3.3040 H   0  0  0  0  0  0
   -7.6350    1.3720    1.6300 H   0  0  0  0  0  0
   -3.5320    1.8160   -0.2590 H   0  0  0  0  0  0
   -3.9220    1.0310    1.3090 H   0  0  0  0  0  0
   -0.6660   -0.8540   -0.1150 C   0  0  0  0  0  0
   -1.0020   -1.7060   -0.6990 H   0  0  0  0  0  0
    0.6840   -0.7040    0.1900 C   0  0  0  0  0  0
    1.5700   -1.6880   -0.2890 O   0  0  0  0  0  0
    2.9390   -1.6050   -0.0330 C   0  0  0  0  0  0
    3.7290   -2.4450   -0.4450 O   0  0  0  0  0  0
    3.4040   -0.4580    0.7620 C   0  0  0  0  0  0
    4.4690   -0.4120    0.9560 H   0  0  0  0  0  0
    2.5700    0.4750    1.2210 C   0  0  0  0  0  0
    2.9330    1.3130    1.8060 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  1 44  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 36  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 33  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 31 32  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 42 44  2  0  0  0
 44 45  1  0  0  0
M  END
> <s_m_entry_id>
808

> <s_m_entry_name>
CamMedNP_druglike.818

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   314.380

> <r_qp_dipole>
     8.125

> <r_qp_SASA>
   615.861

> <r_qp_FOSA>
   299.721

> <r_qp_FISA>
   108.376

> <r_qp_PISA>
   207.765

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1086.211

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0607710

> <r_qp_ACxDN^.5/SA>
   0.0080370

> <r_qp_glob>
   0.8297710

> <r_qp_QPpolrz>
    34.806

> <r_qp_QPlogPC16>
    10.746

> <r_qp_QPlogPoct>
    16.060

> <r_qp_QPlogPw>
     8.148

> <r_qp_QPlogPo/w>
     3.521

> <r_qp_QPlogS>
    -4.558

> <r_qp_CIQPlogS>
    -4.233

> <r_qp_QPlogHERG>
    -5.277

> <r_qp_QPPCaco>
   929.327

> <r_qp_QPlogBB>
    -0.908

> <r_qp_QPPMDCK>
   457.029

> <r_qp_QPlogKp>
    -2.113

> <r_qp_IP(eV)>
     9.275

> <r_qp_EA(eV)>
     0.866

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.314

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.253

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.067044

$$$$
OTH_UD_XX23
                    3D
 Structure written by MMmdl.
 33 37  0  0  1  0            999 V2000
    1.3140    0.5940    0.1780 C   0  0  0  0  0  0
    0.0710    1.1900    0.4760 C   0  0  0  0  0  0
    0.0070    2.2480    0.7120 H   0  0  0  0  0  0
   -1.0880    0.4030    0.4650 C   0  0  0  0  0  0
   -2.0480    0.8590    0.6940 H   0  0  0  0  0  0
   -1.0230   -0.9560    0.1640 C   0  0  0  0  0  0
   -1.9360   -1.5490    0.1610 H   0  0  0  0  0  0
    0.1970   -1.5710   -0.1340 C   0  0  0  0  0  0
    0.2450   -2.6300   -0.3680 H   0  0  0  0  0  0
    1.3490   -0.7750   -0.1200 C   0  0  0  0  0  0
    2.6640   -1.1130   -0.3720 N   0  0  0  0  0  0
    2.9970   -2.0370   -0.6160 H   0  0  0  0  0  0
    3.4610   -0.0100   -0.2440 C   0  0  0  0  0  0
    4.8860    0.0960   -0.4160 C   0  0  0  0  0  0
    2.6510    1.0490    0.0940 C   0  0  0  0  0  0
    3.2590    2.3200    0.2840 C   0  0  0  0  0  0
    2.6480    3.1750    0.5510 H   0  0  0  0  0  0
    4.5910    2.4540    0.1300 C   0  0  0  0  0  0
    5.0740    3.4170    0.2710 H   0  0  0  0  0  0
    5.5710   -0.9540   -0.7350 N   0  0  0  0  0  0
    6.9550   -0.8050   -0.8930 C   0  0  0  0  0  0
    7.6050    0.4180   -0.7200 C   0  0  0  0  0  0
    6.7980    1.5970   -0.3560 C   0  0  0  0  0  0
    7.3590    2.6790   -0.2000 O   0  0  0  0  0  0
    5.4260    1.3780   -0.2150 N   0  0  0  0  0  0
    7.7140   -1.9270   -1.2380 C   0  0  0  0  0  0
    7.2220   -2.8860   -1.3760 H   0  0  0  0  0  0
    9.0980   -1.8270   -1.4060 C   0  0  0  0  0  0
    9.6760   -2.7070   -1.6740 H   0  0  0  0  0  0
    9.7350   -0.5990   -1.2300 C   0  0  0  0  0  0
   10.8110   -0.5210   -1.3610 H   0  0  0  0  0  0
    8.9900    0.5280   -0.8860 C   0  0  0  0  0  0
    9.4910    1.4830   -0.7490 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  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 20  2  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 32  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
809

> <s_m_entry_name>
CamMedNP_druglike.819

> <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>
0

> <r_qp_mol_MW>
   285.304

> <r_qp_dipole>
     4.194

> <r_qp_SASA>
   516.011

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
    79.382

> <r_qp_PISA>
   436.629

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   878.610

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0200240

> <r_qp_ACxDN^.5/SA>
   0.0077520

> <r_qp_glob>
   0.8597450

> <r_qp_QPpolrz>
    33.178

> <r_qp_QPlogPC16>
    10.220

> <r_qp_QPlogPoct>
    14.928

> <r_qp_QPlogPw>
     9.876

> <r_qp_QPlogPo/w>
     3.085

> <r_qp_QPlogS>
    -4.274

> <r_qp_CIQPlogS>
    -4.673

> <r_qp_QPlogHERG>
    -5.884

> <r_qp_QPPCaco>
  1750.328

> <r_qp_QPlogBB>
    -0.153

> <r_qp_QPPMDCK>
   906.011

> <r_qp_QPlogKp>
    -1.444

> <r_qp_IP(eV)>
     8.101

> <r_qp_EA(eV)>
     1.022

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.250

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.184

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.545039

$$$$
PTA_UDS_303
                    3D
 Structure written by MMmdl.
 34 37  0  0  1  0            999 V2000
    1.2400    0.5980   -0.1820 C   0  0  0  0  0  0
    0.1510    1.4370   -0.1610 C   0  0  0  0  0  0
    0.3070    2.5090   -0.2000 H   0  0  0  0  0  0
   -1.1150    0.8430   -0.0870 C   0  0  0  0  0  0
   -2.2940    1.5470   -0.0360 O   0  0  0  0  0  0
   -2.2120    2.9660   -0.0080 C   0  0  0  0  0  0
   -3.2310    3.3580    0.0590 H   0  0  0  0  0  0
   -1.7660    3.3530   -0.9300 H   0  0  0  0  0  0
   -1.6640    3.3140    0.8750 H   0  0  0  0  0  0
   -1.2400   -0.5830   -0.0560 C   0  0  0  0  0  0
   -2.5030   -1.1340    0.0070 O   0  0  0  0  0  0
   -3.0980   -1.1590   -1.2930 C   0  0  0  0  0  0
   -4.0090   -1.7610   -1.2290 H   0  0  0  0  0  0
   -2.4350   -1.6270   -2.0300 H   0  0  0  0  0  0
   -3.3820   -0.1550   -1.6220 H   0  0  0  0  0  0
   -0.1020   -1.4620   -0.0340 C   0  0  0  0  0  0
    1.1020   -0.7690   -0.1170 C   0  0  0  0  0  0
    0.0350   -2.9070    0.0510 C   0  0  0  0  0  0
    1.3480   -3.4980    0.0150 C   0  0  0  0  0  0
    2.5020   -2.7010   -0.0860 C   0  0  0  0  0  0
    3.4950   -3.1400   -0.1100 H   0  0  0  0  0  0
    2.3430   -1.3400   -0.1430 C   0  0  0  0  0  0
   -1.0580   -3.7930    0.1780 C   0  0  0  0  0  0
   -2.0750   -3.4180    0.2380 H   0  0  0  0  0  0
   -0.8880   -5.1780    0.2500 C   0  0  0  0  0  0
   -1.7560   -5.8260    0.3480 H   0  0  0  0  0  0
    0.3850   -5.7260    0.2000 C   0  0  0  0  0  0
    0.5180   -6.8030    0.2560 H   0  0  0  0  0  0
    1.4940   -4.8920    0.0860 C   0  0  0  0  0  0
    2.4820   -5.3470    0.0560 H   0  0  0  0  0  0
    3.3060   -0.3380   -0.2290 N   0  0  0  0  0  0
    4.3060   -0.4720   -0.2660 H   0  0  0  0  0  0
    2.6740    0.8950   -0.2550 C   0  0  0  0  0  0
    3.1680    2.0050   -0.3240 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 33  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  2  0  0  0
 16 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 29  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 31  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  2  0  0  0
M  END
> <s_m_entry_id>
810

> <s_m_entry_name>
CamMedNP_druglike.820

> <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>
   279.295

> <r_qp_dipole>
     2.828

> <r_qp_SASA>
   488.038

> <r_qp_FOSA>
   166.196

> <r_qp_FISA>
    91.070

> <r_qp_PISA>
   230.773

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   847.414

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0094360

> <r_qp_ACxDN^.5/SA>
   0.0081960

> <r_qp_glob>
   0.8873780

> <r_qp_QPpolrz>
    28.679

> <r_qp_QPlogPC16>
     8.695

> <r_qp_QPlogPoct>
    12.936

> <r_qp_QPlogPw>
     8.046

> <r_qp_QPlogPo/w>
     2.624

> <r_qp_QPlogS>
    -3.843

> <r_qp_CIQPlogS>
    -4.253

> <r_qp_QPlogHERG>
    -4.455

> <r_qp_QPPCaco>
  1356.087

> <r_qp_QPlogBB>
    -0.328

> <r_qp_QPPMDCK>
   687.602

> <r_qp_QPlogKp>
    -2.193

> <r_qp_IP(eV)>
     8.309

> <r_qp_EA(eV)>
     1.314

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.094

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.095

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.616476

$$$$
UB_MBA_60
                    3D
 Structure written by MMmdl.
 34 37  0  0  1  0            999 V2000
    1.4660   -4.1240    0.4010 C   0  0  0  0  0  0
    2.4180   -3.6970    0.0970 H   0  0  0  0  0  0
    0.3300   -3.3130    0.4730 C   0  0  0  0  0  0
    0.4530   -2.2680    0.2020 H   0  0  0  0  0  0
   -0.9310   -3.8170    0.8630 C   0  0  0  0  0  0
   -1.0000   -5.2230    1.1690 C   0  0  0  0  0  0
    0.1540   -6.0180    1.0920 C   0  0  0  0  0  0
    0.1110   -7.0800    1.3240 H   0  0  0  0  0  0
    1.3780   -5.4730    0.7130 C   0  0  0  0  0  0
    2.2600   -6.1040    0.6570 H   0  0  0  0  0  0
   -2.1320   -3.0040    0.9560 C   0  0  0  0  0  0
   -3.2790   -3.7030    1.3210 C   0  0  0  0  0  0
   -3.3350   -5.0390    1.6020 C   0  0  0  0  0  0
   -2.2140   -5.8270    1.5420 C   0  0  0  0  0  0
   -2.2740   -6.8860    1.7710 H   0  0  0  0  0  0
   -2.3880   -1.6040    0.7530 C   0  0  0  0  0  0
   -1.3380   -0.7830    0.3990 O   0  0  0  0  0  0
   -0.8810   -0.0460    1.5360 C   0  0  0  0  0  0
    0.0550    0.4470    1.2570 H   0  0  0  0  0  0
   -0.6730   -0.7060    2.3870 H   0  0  0  0  0  0
   -1.5960    0.7300    1.8240 H   0  0  0  0  0  0
   -3.6990   -1.0350    0.8520 C   0  0  0  0  0  0
   -3.7920    0.3050    0.5630 O   0  0  0  0  0  0
   -5.0840    0.8970    0.5960 C   0  0  0  0  0  0
   -4.9750    1.9500    0.3200 H   0  0  0  0  0  0
   -5.5080    0.8610    1.6050 H   0  0  0  0  0  0
   -5.7530    0.4290   -0.1330 H   0  0  0  0  0  0
   -4.7880   -1.8360    1.2180 C   0  0  0  0  0  0
   -5.7980   -1.4590    1.3200 H   0  0  0  0  0  0
   -4.5390   -3.1670    1.4530 C   0  0  0  0  0  0
   -5.4420   -4.2530    1.8480 C   0  0  0  0  0  0
   -6.6370   -4.1460    2.0560 O   0  0  0  0  0  0
   -4.6450   -5.3840    1.9260 N   0  0  0  0  0  0
   -4.9750   -6.3040    2.1770 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 14  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 22  2  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
 22 23  1  0  0  0
 22 28  1  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
 28 30  2  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
811

> <s_m_entry_name>
CamMedNP_druglike.821

> <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>
   279.295

> <r_qp_dipole>
     2.837

> <r_qp_SASA>
   490.199

> <r_qp_FOSA>
   165.802

> <r_qp_FISA>
    91.095

> <r_qp_PISA>
   233.302

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   849.804

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0094680

> <r_qp_ACxDN^.5/SA>
   0.0081600

> <r_qp_glob>
   0.8851270

> <r_qp_QPpolrz>
    28.799

> <r_qp_QPlogPC16>
     8.723

> <r_qp_QPlogPoct>
    12.978

> <r_qp_QPlogPw>
     8.069

> <r_qp_QPlogPo/w>
     2.638

> <r_qp_QPlogS>
    -3.876

> <r_qp_CIQPlogS>
    -4.253

> <r_qp_QPlogHERG>
    -4.503

> <r_qp_QPPCaco>
  1355.332

> <r_qp_QPlogBB>
    -0.332

> <r_qp_QPPMDCK>
   687.188

> <r_qp_QPlogKp>
    -2.185

> <r_qp_IP(eV)>
     8.309

> <r_qp_EA(eV)>
     1.315

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.099

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.100

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.576792

$$$$
OTH_UD_XX24
                    3D
 Structure written by MMmdl.
 35 39  0  0  1  0            999 V2000
    1.2990    0.5490    0.1030 C   0  0  0  0  0  0
    0.0360    1.1420    0.3070 C   0  0  0  0  0  0
   -0.0570    2.2190    0.4090 H   0  0  0  0  0  0
   -1.1020    0.3290    0.3780 C   0  0  0  0  0  0
   -2.0770    0.7830    0.5370 H   0  0  0  0  0  0
   -0.9970   -1.0540    0.2470 C   0  0  0  0  0  0
   -1.8930   -1.6680    0.3050 H   0  0  0  0  0  0
    0.2440   -1.6670    0.0400 C   0  0  0  0  0  0
    0.3240   -2.7430   -0.0650 H   0  0  0  0  0  0
    1.3730   -0.8410   -0.0280 C   0  0  0  0  0  0
    2.6980   -1.1650   -0.2300 N   0  0  0  0  0  0
    3.0590   -2.0990   -0.3730 H   0  0  0  0  0  0
    3.4650   -0.0330   -0.2110 C   0  0  0  0  0  0
    4.8880    0.0630   -0.3860 C   0  0  0  0  0  0
    2.6250    1.0440   -0.0210 C   0  0  0  0  0  0
    3.1710    2.4240   -0.0080 C   0  0  0  0  0  0
    3.1210    2.8300   -1.0260 H   0  0  0  0  0  0
    2.5830    3.0810    0.6420 H   0  0  0  0  0  0
    4.6370    2.3980    0.4600 C   0  0  0  0  0  0
    5.1040    3.3690    0.2600 H   0  0  0  0  0  0
    4.6660    2.2500    1.5480 H   0  0  0  0  0  0
    5.5500   -0.9710   -0.7940 N   0  0  0  0  0  0
    6.9280   -0.8260   -0.9990 C   0  0  0  0  0  0
    7.5950    0.3810   -0.7880 C   0  0  0  0  0  0
    6.8150    1.5320   -0.3060 C   0  0  0  0  0  0
    7.3830    2.5980   -0.0860 O   0  0  0  0  0  0
    5.4560    1.3070   -0.1110 N   0  0  0  0  0  0
    7.6620   -1.9290   -1.4450 C   0  0  0  0  0  0
    7.1550   -2.8760   -1.6160 H   0  0  0  0  0  0
    9.0360   -1.8260   -1.6730 C   0  0  0  0  0  0
    9.5950   -2.6920   -2.0190 H   0  0  0  0  0  0
    9.6900   -0.6130   -1.4580 C   0  0  0  0  0  0
   10.7600   -0.5330   -1.6350 H   0  0  0  0  0  0
    8.9710    0.4950   -1.0130 C   0  0  0  0  0  0
    9.4840    1.4390   -0.8440 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  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 22  2  0  0  0
 14 27  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 27  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 34  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
812

> <s_m_entry_name>
CamMedNP_druglike.822

> <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>
0

> <r_qp_mol_MW>
   287.320

> <r_qp_dipole>
     3.723

> <r_qp_SASA>
   528.010

> <r_qp_FOSA>
    85.071

> <r_qp_FISA>
    76.640

> <r_qp_PISA>
   366.300

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   900.862

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0153850

> <r_qp_ACxDN^.5/SA>
   0.0075760

> <r_qp_glob>
   0.8543350

> <r_qp_QPpolrz>
    33.397

> <r_qp_QPlogPC16>
     9.901

> <r_qp_QPlogPoct>
    14.802

> <r_qp_QPlogPw>
     9.407

> <r_qp_QPlogPo/w>
     3.159

> <r_qp_QPlogS>
    -4.484

> <r_qp_CIQPlogS>
    -4.584

> <r_qp_QPlogHERG>
    -5.636

> <r_qp_QPPCaco>
  1858.338

> <r_qp_QPlogBB>
    -0.137

> <r_qp_QPPMDCK>
   966.589

> <r_qp_QPlogKp>
    -1.642

> <r_qp_IP(eV)>
     8.433

> <r_qp_EA(eV)>
     0.997

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.307

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.087

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.215033

$$$$
ETS_UY_066
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.2470    1.2860    0.2370 C   0  0  0  0  0  0
    0.0610    1.7100    0.8470 C   0  0  0  0  0  0
   -0.0930    2.7770    0.9770 H   0  0  0  0  0  0
   -0.8880    0.7770    1.2580 C   0  0  0  0  0  0
   -2.0870    1.0560    1.8550 O   0  0  0  0  0  0
   -0.6360   -0.5840    1.0630 C   0  0  0  0  0  0
   -1.3840   -1.3020    1.3890 H   0  0  0  0  0  0
    0.5560   -1.0100    0.4700 C   0  0  0  0  0  0
    0.7730   -2.3510    0.3220 O   0  0  0  0  0  0
    0.0260   -2.8540    0.6850 H   0  0  0  0  0  0
    1.5090   -0.0760    0.0550 C   0  0  0  0  0  0
   -2.3810    2.4250    2.1050 C   0  0  0  0  0  0
   -3.3600    2.4730    2.5920 H   0  0  0  0  0  0
   -2.4480    2.9910    1.1690 H   0  0  0  0  0  0
   -1.6480    2.8700    2.7850 H   0  0  0  0  0  0
    2.8070   -0.4530   -0.5340 C   0  0  0  0  0  0
    3.1120   -1.6090   -0.8130 O   0  0  0  0  0  0
    3.7930    0.6650   -0.7400 C   0  0  0  0  0  0
    4.5300    0.3730   -1.4950 H   0  0  0  0  0  0
    4.3180    0.8060    0.2130 H   0  0  0  0  0  0
    3.0610    1.9380   -1.1410 C   0  0  1  0  0  0
    2.4350    2.0210   -2.5280 C   0  0  0  0  0  0
    3.8160    2.7360   -1.1220 H   0  0  0  0  0  0
    2.1040    2.2930   -0.1280 O   0  0  0  0  0  0
    2.5490    1.0070   -3.4920 C   0  0  0  0  0  0
    3.0860    0.0840   -3.2880 H   0  0  0  0  0  0
    1.9720    1.1540   -4.7570 C   0  0  0  0  0  0
    2.0670    0.3570   -5.4900 H   0  0  0  0  0  0
    1.2800    2.3180   -5.0840 C   0  0  0  0  0  0
    0.8360    2.4300   -6.0700 H   0  0  0  0  0  0
    1.1620    3.3380   -4.1460 C   0  0  0  0  0  0
    0.6270    4.2500   -4.3970 H   0  0  0  0  0  0
    1.7360    3.1910   -2.8810 C   0  0  0  0  0  0
    1.6360    4.0030   -2.1620 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 11  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  6  2  0  0  0
  5 12  1  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 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  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 22 25  2  0  0  0
 22 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
813

> <s_m_entry_name>
CamMedNP_druglike.823

> <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>
   270.284

> <r_qp_dipole>
     4.325

> <r_qp_SASA>
   488.108

> <r_qp_FOSA>
   157.658

> <r_qp_FISA>
    78.828

> <r_qp_PISA>
   251.622

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   850.873

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0219870

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8896640

> <r_qp_QPpolrz>
    29.017

> <r_qp_QPlogPC16>
     8.576

> <r_qp_QPlogPoct>
    11.348

> <r_qp_QPlogPw>
     5.902

> <r_qp_QPlogPo/w>
     3.013

> <r_qp_QPlogS>
    -3.440

> <r_qp_CIQPlogS>
    -4.135

> <r_qp_QPlogHERG>
    -4.517

> <r_qp_QPPCaco>
  1771.646

> <r_qp_QPlogBB>
    -0.221

> <r_qp_QPPMDCK>
   917.944

> <r_qp_QPlogKp>
    -1.894

> <r_qp_IP(eV)>
     9.302

> <r_qp_EA(eV)>
     0.302

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.134

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.487

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
1.254273

$$$$
PTA_UDS_296
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
   -2.6200   -1.7450    1.1840 C   0  0  2  0  0  0
   -2.6080   -2.7370    0.7090 H   0  0  0  0  0  0
   -1.1880   -1.3110    1.4310 C   0  0  0  0  0  0
   -3.3460   -0.7350    0.3120 C   0  0  0  0  0  0
   -3.4230    0.2500    0.7880 H   0  0  0  0  0  0
   -2.8370   -0.6220   -0.6520 H   0  0  0  0  0  0
   -4.7440   -1.2380    0.0690 C   0  0  0  0  0  0
   -5.3860   -1.9530    1.1920 C   0  0  0  0  0  0
   -5.3100   -1.0120   -0.9960 O   0  0  0  0  0  0
   -6.7280   -2.3440    1.1850 C   0  0  0  0  0  0
   -7.5230   -2.1130    0.0990 O   0  0  0  0  0  0
   -8.4200   -2.4440    0.2660 H   0  0  0  0  0  0
   -7.2840   -2.9730    2.3040 C   0  0  0  0  0  0
   -8.3270   -3.2790    2.3090 H   0  0  0  0  0  0
   -6.5130   -3.2120    3.4450 C   0  0  0  0  0  0
   -7.1820   -3.8240    4.4690 O   0  0  0  0  0  0
   -6.4400   -4.0960    5.6520 C   0  0  0  0  0  0
   -7.1140   -4.5850    6.3630 H   0  0  0  0  0  0
   -6.0820   -3.1710    6.1150 H   0  0  0  0  0  0
   -5.6130   -4.7850    5.4500 H   0  0  0  0  0  0
   -5.1750   -2.8250    3.4550 C   0  0  0  0  0  0
   -4.5370   -2.9910    4.3170 H   0  0  0  0  0  0
   -4.6120   -2.2140    2.3280 C   0  0  0  0  0  0
   -3.2860   -1.8810    2.4470 O   0  0  0  0  0  0
   -0.8790   -0.3220    2.3790 C   0  0  0  0  0  0
   -1.6680    0.1360    2.9710 H   0  0  0  0  0  0
    0.4420    0.0850    2.5790 C   0  0  0  0  0  0
    0.6660    0.8490    3.3180 H   0  0  0  0  0  0
    1.4700   -0.4870    1.8320 C   0  0  0  0  0  0
    2.4970   -0.1690    1.9880 H   0  0  0  0  0  0
    1.1780   -1.4640    0.8830 C   0  0  0  0  0  0
    1.9780   -1.9090    0.2980 H   0  0  0  0  0  0
   -0.1430   -1.8730    0.6810 C   0  0  0  0  0  0
   -0.3480   -2.6340   -0.0690 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 24  1  0  0  0
  3 25  2  0  0  0
  3 33  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  2  0  0  0
  8 10  2  0  0  0
  8 23  1  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
 15 21  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
 21 22  1  0  0  0
 21 23  2  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
814

> <s_m_entry_name>
CamMedNP_druglike.824

> <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>
   270.284

> <r_qp_dipole>
     4.478

> <r_qp_SASA>
   506.579

> <r_qp_FOSA>
   142.108

> <r_qp_FISA>
    87.640

> <r_qp_PISA>
   276.831

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   861.568

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0232780

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8643930

> <r_qp_QPpolrz>
    29.685

> <r_qp_QPlogPC16>
     8.778

> <r_qp_QPlogPoct>
    11.616

> <r_qp_QPlogPw>
     6.177

> <r_qp_QPlogPo/w>
     3.051

> <r_qp_QPlogS>
    -3.790

> <r_qp_CIQPlogS>
    -4.135

> <r_qp_QPlogHERG>
    -5.046

> <r_qp_QPPCaco>
  1461.548

> <r_qp_QPlogBB>
    -0.339

> <r_qp_QPPMDCK>
   745.578

> <r_qp_QPlogKp>
    -1.967

> <r_qp_IP(eV)>
     9.341

> <r_qp_EA(eV)>
     0.348

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.165

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.718

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.472894

$$$$
PTA_UDS_223_1
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.0340    0.5080    0.6990 C   0  0  0  0  0  0
   -0.2640    1.0500    0.7450 C   0  0  0  0  0  0
   -0.4410    2.0860    0.4790 H   0  0  0  0  0  0
   -1.3530    0.2600    1.1020 C   0  0  0  0  0  0
   -2.6180    0.7720    1.1520 O   0  0  0  0  0  0
   -2.5930    1.7140    0.9160 H   0  0  0  0  0  0
   -1.1940   -1.0840    1.4100 C   0  0  0  0  0  0
   -2.0820   -1.6490    1.6680 H   0  0  0  0  0  0
    0.0740   -1.6680    1.3580 C   0  0  0  0  0  0
    1.1830   -0.8680    1.0020 C   0  0  0  0  0  0
    0.2920   -2.9980    1.6070 O   0  0  0  0  0  0
   -0.7880   -3.7820    2.0960 C   0  0  0  0  0  0
   -0.4030   -4.7840    2.3070 H   0  0  0  0  0  0
   -1.5740   -3.8810    1.3410 H   0  0  0  0  0  0
   -1.1840   -3.3740    3.0320 H   0  0  0  0  0  0
    2.5550   -1.4350    0.9310 C   0  0  0  0  0  0
    2.8430   -2.5310    1.4020 O   0  0  0  0  0  0
    3.6240   -0.6560    0.2740 C   0  0  0  0  0  0
    3.3980    0.6960   -0.0160 C   0  0  0  0  0  0
    2.1630    1.2790    0.3350 N   0  0  0  0  0  0
    2.0500    2.7400    0.3120 C   0  0  0  0  0  0
    1.3600    3.1130    1.0770 H   0  0  0  0  0  0
    1.7100    3.0830   -0.6710 H   0  0  0  0  0  0
    2.9980    3.2360    0.5510 H   0  0  0  0  0  0
    4.8390   -1.2860   -0.0330 C   0  0  0  0  0  0
    4.9950   -2.3340    0.2130 H   0  0  0  0  0  0
    5.8520   -0.5710   -0.6620 C   0  0  0  0  0  0
    6.7940   -1.0540   -0.9060 H   0  0  0  0  0  0
    5.6450    0.7660   -0.9860 C   0  0  0  0  0  0
    6.4270    1.3280   -1.4900 H   0  0  0  0  0  0
    4.4320    1.3890   -0.6690 C   0  0  0  0  0  0
    4.3170    2.4280   -0.9670 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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  2  0  0  0
  9 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  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 25  1  0  0  0
 19 20  1  0  0  0
 19 31  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
815

> <s_m_entry_name>
CamMedNP_druglike.825

> <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>
   255.273

> <r_qp_dipole>
     5.656

> <r_qp_SASA>
   480.693

> <r_qp_FOSA>
   160.899

> <r_qp_FISA>
    95.151

> <r_qp_PISA>
   224.642

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   813.916

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0393070

> <r_qp_ACxDN^.5/SA>
   0.0083210

> <r_qp_glob>
   0.8770350

> <r_qp_QPpolrz>
    27.280

> <r_qp_QPlogPC16>
     8.287

> <r_qp_QPlogPoct>
    12.831

> <r_qp_QPlogPw>
     8.015

> <r_qp_QPlogPo/w>
     2.331

> <r_qp_QPlogS>
    -3.730

> <r_qp_CIQPlogS>
    -3.656

> <r_qp_QPlogHERG>
    -4.593

> <r_qp_QPPCaco>
  1240.450

> <r_qp_QPlogBB>
    -0.382

> <r_qp_QPPMDCK>
   624.451

> <r_qp_QPlogKp>
    -2.290

> <r_qp_IP(eV)>
     8.288

> <r_qp_EA(eV)>
     0.357

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.002

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.962

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.448

> <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>
19

> <r_qp_Jm>
0.603531

$$$$
JDW_UD_051
                    3D
 Structure written by MMmdl.
 35 36  0  0  1  0            999 V2000
    1.0200    0.6610   -0.0920 C   0  0  0  0  0  0
   -0.1300    0.7290    0.7090 C   0  0  0  0  0  0
   -0.1070    1.1160    1.7210 H   0  0  0  0  0  0
   -1.3240    0.2980    0.1700 C   0  0  0  0  0  0
   -1.4140   -0.1760   -1.1170 C   0  0  0  0  0  0
   -0.3120   -0.2420   -1.9400 C   0  0  0  0  0  0
   -0.3930   -0.6110   -2.9560 H   0  0  0  0  0  0
    0.9150    0.1870   -1.4200 C   0  0  0  0  0  0
    1.7970    0.1430   -2.0560 H   0  0  0  0  0  0
   -2.5220    0.2890    0.8130 O   0  0  0  0  0  0
   -3.3740   -0.2520   -0.2150 C   0  0  0  0  0  0
   -4.1710    0.4710   -0.4260 H   0  0  0  0  0  0
   -3.8310   -1.1760    0.1580 H   0  0  0  0  0  0
   -2.6810   -0.5450   -1.4460 O   0  0  0  0  0  0
    2.7520    0.9350    1.6480 C   0  0  0  0  0  0
    2.1530    0.4210    2.3880 H   0  0  0  0  0  0
    2.3260    1.1190    0.3930 C   0  0  0  0  0  0
    2.9600    1.6150   -0.3390 H   0  0  0  0  0  0
    4.0840    1.4360    2.0500 C   0  0  0  0  0  0
    4.3610    1.1920    3.3770 N   0  0  0  0  0  0
    3.6860    0.7130    3.9600 H   0  0  0  0  0  0
    5.4360    2.8400    4.8880 C   0  0  0  0  0  0
    5.6080    1.6000    3.9980 C   0  0  0  0  0  0
    5.9360    0.7480    4.6030 H   0  0  0  0  0  0
    6.3700    1.7740    3.2300 H   0  0  0  0  0  0
    4.6120    2.6620    5.5900 H   0  0  0  0  0  0
    5.1010    4.0900    4.0710 C   0  0  0  0  0  0
    5.8720    4.2940    3.3220 H   0  0  0  0  0  0
    4.1430    3.9800    3.5540 H   0  0  0  0  0  0
    5.0210    4.9680    4.7210 H   0  0  0  0  0  0
    6.7090    3.0780    5.7030 C   0  0  0  0  0  0
    6.9400    2.2080    6.3270 H   0  0  0  0  0  0
    6.5920    3.9420    6.3660 H   0  0  0  0  0  0
    7.5690    3.2660    5.0510 H   0  0  0  0  0  0
    4.8360    2.0070    1.2700 O   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 10  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  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  2  0  0  0
 15 19  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 19 35  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 22 27  1  0  0  0
 22 31  1  0  0  0
 23 24  1  0  0  0
 23 25  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>
816

> <s_m_entry_name>
CamMedNP_druglike.826

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   247.293

> <r_qp_dipole>
     3.957

> <r_qp_SASA>
   494.463

> <r_qp_FOSA>
   299.010

> <r_qp_FISA>
    45.873

> <r_qp_PISA>
   149.579

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   843.901

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0185500

> <r_qp_ACxDN^.5/SA>
   0.0080900

> <r_qp_glob>
   0.8734240

> <r_qp_QPpolrz>
    25.837

> <r_qp_QPlogPC16>
     7.687

> <r_qp_QPlogPoct>
    11.570

> <r_qp_QPlogPw>
     6.540

> <r_qp_QPlogPo/w>
     2.769

> <r_qp_QPlogS>
    -3.086

> <r_qp_CIQPlogS>
    -3.135

> <r_qp_QPlogHERG>
    -4.293

> <r_qp_QPPCaco>
  3638.171

> <r_qp_QPlogBB>
    -0.139

> <r_qp_QPPMDCK>
  1998.013

> <r_qp_QPlogKp>
    -1.358

> <r_qp_IP(eV)>
     9.021

> <r_qp_EA(eV)>
     0.567

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.048

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.461

> <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>
18

> <r_qp_Jm>
8.898752

$$$$
JDW-UD_024
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.0680    0.5460   -0.3580 C   0  0  0  0  0  0
   -0.0670    1.3320   -0.1470 C   0  0  0  0  0  0
    0.0060    2.4130   -0.2090 H   0  0  0  0  0  0
   -1.2750    0.6740    0.1570 C   0  0  0  0  0  0
   -1.2770   -0.7310    0.2280 C   0  0  0  0  0  0
   -0.1150   -1.5030    0.0260 C   0  0  0  0  0  0
   -0.1470   -2.5870    0.1000 H   0  0  0  0  0  0
    1.0860   -0.8400   -0.2800 C   0  0  0  0  0  0
    2.4310   -1.2360   -0.5540 C   0  0  0  0  0  0
    2.9710   -2.6150   -0.5920 C   0  0  0  0  0  0
    4.0380   -2.6190   -0.8340 H   0  0  0  0  0  0
    2.4490   -3.2100   -1.3490 H   0  0  0  0  0  0
    2.8420   -3.1030    0.3800 H   0  0  0  0  0  0
    3.1240   -0.0620   -0.7750 C   0  0  0  0  0  0
    4.1550    0.1600   -1.0150 H   0  0  0  0  0  0
    2.3090    1.0170   -0.6580 O   0  0  0  0  0  0
   -2.4350    1.5240    0.4800 C   0  0  0  0  0  0
   -2.1850    2.5560    0.7260 H   0  0  0  0  0  0
   -3.7330    1.1890    0.5510 C   0  0  0  0  0  0
   -4.4070    1.9770    0.8850 H   0  0  0  0  0  0
   -4.4010   -0.1410    0.2710 C   0  0  1  0  0  0
   -5.6000   -0.0470   -0.7080 C   0  0  1  0  0  0
   -6.2560   -1.3250   -0.7490 O   0  0  0  0  0  0
   -6.8740   -1.3120   -1.4990 H   0  0  0  0  0  0
   -5.2350    0.1550   -1.7230 H   0  0  0  0  0  0
   -6.6570    0.9810   -0.3200 C   0  0  0  0  0  0
   -7.5370    0.8910   -0.9670 H   0  0  0  0  0  0
   -6.2840    2.0050   -0.4060 H   0  0  0  0  0  0
   -7.0050    0.8150    0.7050 H   0  0  0  0  0  0
   -4.7520   -0.5780    1.2160 H   0  0  0  0  0  0
   -3.4540   -1.0380   -0.3330 O   0  0  0  0  0  0
   -2.5040   -1.4590    0.5280 C   0  0  0  0  0  0
   -2.6080   -2.3600    1.3440 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 16  1  0  0  0
  2  3  1  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 32  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  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
 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 30  1  0  0  0
 21 31  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
M  END
> <s_m_entry_id>
817

> <s_m_entry_name>
CamMedNP_druglike.827

> <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>
   258.273

> <r_qp_dipole>
     4.359

> <r_qp_SASA>
   479.087

> <r_qp_FOSA>
   230.147

> <r_qp_FISA>
    93.188

> <r_qp_PISA>
   155.752

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   820.790

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0231450

> <r_qp_ACxDN^.5/SA>
   0.0108540

> <r_qp_glob>
   0.8849230

> <r_qp_QPpolrz>
    26.897

> <r_qp_QPlogPC16>
     7.905

> <r_qp_QPlogPoct>
    13.024

> <r_qp_QPlogPw>
     8.711

> <r_qp_QPlogPo/w>
     1.837

> <r_qp_QPlogS>
    -2.931

> <r_qp_CIQPlogS>
    -2.909

> <r_qp_QPlogHERG>
    -4.137

> <r_qp_QPPCaco>
  1294.797

> <r_qp_QPlogBB>
    -0.350

> <r_qp_QPPMDCK>
   654.074

> <r_qp_QPlogKp>
    -2.496

> <r_qp_IP(eV)>
     8.871

> <r_qp_EA(eV)>
     0.760

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.189

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.402

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.722

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.965789

$$$$
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>
818

> <s_m_entry_name>
CamMedNP_druglike.828

> <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

$$$$
UB_MBA_57
                    3D
 Structure written by MMmdl.
 58 58  0  0  1  0            999 V2000
    2.7940   -0.9980    1.7010 C   0  0  0  0  0  0
    3.6350   -0.3290    1.8640 H   0  0  0  0  0  0
    1.5570   -0.5050    1.7980 C   0  0  0  0  0  0
    1.3680    0.5360    2.0350 H   0  0  0  0  0  0
    0.3680   -1.3510    1.5420 C   0  0  0  0  0  0
   -0.7390   -0.8420    1.6890 O   0  0  0  0  0  0
    0.5720   -2.7780    1.0240 C   0  0  1  0  0  0
    0.5900   -2.7270   -0.5290 C   0  0  0  0  0  0
   -0.7110   -2.3190   -1.1800 C   0  0  0  0  0  0
   -1.4900   -3.0820   -1.1460 H   0  0  0  0  0  0
   -0.9980   -1.1660   -1.8180 C   0  0  0  0  0  0
   -2.3730   -0.9670   -2.4340 C   0  0  0  0  0  0
   -2.5910   -1.7160   -3.7570 C   0  0  0  0  0  0
   -3.6420   -1.6160   -4.0510 H   0  0  0  0  0  0
   -2.4390   -2.7920   -3.6060 H   0  0  0  0  0  0
   -1.6750   -1.2670   -4.8620 C   0  0  0  0  0  0
   -0.6690   -1.6800   -4.7950 H   0  0  0  0  0  0
   -1.9670   -0.4670   -5.9080 C   0  0  0  0  0  0
   -0.9070   -0.1510   -6.9450 C   0  0  0  0  0  0
   -1.1710   -0.8410   -8.2560 C   0  0  0  0  0  0
   -1.9340   -0.3580   -8.8660 H   0  0  0  0  0  0
   -0.5720   -1.9450   -8.7440 C   0  0  0  0  0  0
   -0.9480   -2.4860  -10.0990 C   0  0  0  0  0  0
   -0.0700   -2.5100  -10.7540 H   0  0  0  0  0  0
   -1.7130   -1.8790  -10.5930 H   0  0  0  0  0  0
   -1.3410   -3.5040  -10.0060 H   0  0  0  0  0  0
    0.4800   -2.7460   -8.0280 C   0  0  0  0  0  0
    0.6740   -2.4020   -7.0100 H   0  0  0  0  0  0
    1.4250   -2.7050   -8.5810 H   0  0  0  0  0  0
    0.1700   -3.7940   -7.9560 H   0  0  0  0  0  0
    0.0940   -0.3900   -6.5680 H   0  0  0  0  0  0
   -0.8810    0.9320   -7.1190 H   0  0  0  0  0  0
   -3.3000    0.2000   -6.1240 C   0  0  0  0  0  0
   -3.9600    0.1330   -5.2560 H   0  0  0  0  0  0
   -3.8180   -0.2490   -6.9770 H   0  0  0  0  0  0
   -3.1600    1.2670   -6.3270 H   0  0  0  0  0  0
   -2.5680    0.1040   -2.5790 H   0  0  0  0  0  0
   -3.1330   -1.3040   -1.7160 H   0  0  0  0  0  0
   -0.0680    0.0080   -1.9510 C   0  0  0  0  0  0
    0.8810   -0.1220   -1.4280 H   0  0  0  0  0  0
   -0.5360    0.9060   -1.5340 H   0  0  0  0  0  0
    0.1610    0.1970   -3.0040 H   0  0  0  0  0  0
    0.8540   -3.7150   -0.9290 H   0  0  0  0  0  0
    1.3880   -2.0660   -0.8770 H   0  0  0  0  0  0
    1.9020   -3.3450    1.5890 C   0  0  0  0  0  0
    2.1090   -4.3220    1.1310 H   0  0  0  0  0  0
    1.7790   -3.5290    2.6670 H   0  0  0  0  0  0
    3.1120   -2.4280    1.4120 C   0  0  1  0  0  0
    3.6010   -2.5290    0.0840 O   0  0  0  0  0  0
    4.3900   -1.9650    0.0170 H   0  0  0  0  0  0
    3.9090   -2.7700    2.0830 H   0  0  0  0  0  0
   -0.5060   -3.7140    1.5780 C   0  0  0  0  0  0
   -1.0190   -3.5990    2.6850 O   0  0  0  0  0  0
   -0.7360   -4.7640    0.7360 O   0  0  0  0  0  0
   -1.7010   -5.7060    1.2080 C   0  0  0  0  0  0
   -1.8280   -6.4740    0.4400 H   0  0  0  0  0  0
   -2.6660   -5.2180    1.3740 H   0  0  0  0  0  0
   -1.3460   -6.1870    2.1250 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 48  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  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  2  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 27  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
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  1  0  0  0
 52 53  2  0  0  0
 52 54  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
M  END
> <s_m_entry_id>
819

> <s_m_entry_name>
CamMedNP_druglike.829

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   360.492

> <r_qp_dipole>
     5.646

> <r_qp_SASA>
   716.310

> <r_qp_FOSA>
   541.646

> <r_qp_FISA>
    93.694

> <r_qp_PISA>
    80.970

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1298.309

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0245490

> <r_qp_ACxDN^.5/SA>
   0.0079570

> <r_qp_glob>
   0.8034940

> <r_qp_QPpolrz>
    40.799

> <r_qp_QPlogPC16>
    11.773

> <r_qp_QPlogPoct>
    17.680

> <r_qp_QPlogPw>
     7.725

> <r_qp_QPlogPo/w>
     4.489

> <r_qp_QPlogS>
    -5.735

> <r_qp_CIQPlogS>
    -4.432

> <r_qp_QPlogHERG>
    -5.098

> <r_qp_QPPCaco>
  1280.552

> <r_qp_QPlogBB>
    -0.946

> <r_qp_QPPMDCK>
   646.299

> <r_qp_QPlogKp>
    -2.097

> <r_qp_IP(eV)>
     9.328

> <r_qp_EA(eV)>
     0.396

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     0.640

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.158

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.005303

$$$$
PTA_UDS_047_1
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.1060    0.5920    0.0350 C   0  0  0  0  0  0
   -0.1700    1.1770    0.1790 C   0  0  0  0  0  0
   -0.2680    2.2490    0.3280 H   0  0  0  0  0  0
   -1.3250    0.4020    0.1260 C   0  0  0  0  0  0
   -2.3010    0.8670    0.2340 H   0  0  0  0  0  0
   -1.2180   -0.9670   -0.0660 C   0  0  0  0  0  0
   -2.1140   -1.5820   -0.1090 H   0  0  0  0  0  0
    0.0420   -1.5580   -0.2040 C   0  0  0  0  0  0
    0.0620   -2.6340   -0.3470 H   0  0  0  0  0  0
    1.2310   -0.8010   -0.1550 C   0  0  0  0  0  0
    2.5230   -1.3780   -0.2800 N   0  0  0  0  0  0
    2.5860   -2.8270   -0.4980 C   0  0  0  0  0  0
    2.0530   -3.1070   -1.4130 H   0  0  0  0  0  0
    2.1610   -3.3670    0.3560 H   0  0  0  0  0  0
    3.6080   -3.2010   -0.6200 H   0  0  0  0  0  0
    3.6790   -0.6000   -0.1950 C   0  0  0  0  0  0
    3.6450    0.7390   -0.0360 C   0  0  0  0  0  0
    2.3370    1.4750    0.1100 C   0  0  1  0  0  0
    2.2510    2.4520   -0.9380 O   0  0  0  0  0  0
    2.2340    3.7910   -0.4590 C   0  0  0  0  0  0
    2.1880    4.4620   -1.3210 H   0  0  0  0  0  0
    3.1420    4.0140    0.1080 H   0  0  0  0  0  0
    1.3540    3.9680    0.1660 H   0  0  0  0  0  0
    2.3320    1.9550    1.1000 H   0  0  0  0  0  0
    4.8730   -1.2980   -0.2660 O   0  0  0  0  0  0
    6.0800   -0.6470    0.1650 C   0  0  0  0  0  0
    7.2310   -1.4780   -0.4240 C   0  0  0  0  0  0
    7.1910   -1.4770   -1.5200 H   0  0  0  0  0  0
    7.1500   -2.5280   -0.1170 H   0  0  0  0  0  0
    8.2120   -1.1060   -0.1120 H   0  0  0  0  0  0
    6.1780   -0.7230    1.6980 C   0  0  0  0  0  0
    6.1080   -1.7640    2.0370 H   0  0  0  0  0  0
    5.3550   -0.1930    2.1890 H   0  0  0  0  0  0
    7.1200   -0.3050    2.0660 H   0  0  0  0  0  0
    6.1400    0.7910   -0.3820 C   0  0  2  0  0  0
    6.1640    0.7650   -1.4810 H   0  0  0  0  0  0
    7.2960    1.4980    0.0630 O   0  0  0  0  0  0
    8.0650    1.1480   -0.4200 H   0  0  0  0  0  0
    4.8970    1.5710    0.0340 C   0  0  0  0  0  0
    4.8220    2.4460   -0.6220 H   0  0  0  0  0  0
    5.0130    1.9690    1.0500 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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 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 25  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 24  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
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 35  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
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
820

> <s_m_entry_name>
CamMedNP_druglike.830

> <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>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   275.347

> <r_qp_dipole>
     2.092

> <r_qp_SASA>
   501.180

> <r_qp_FOSA>
   314.254

> <r_qp_FISA>
    39.375

> <r_qp_PISA>
   147.551

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   901.516

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.900

> <r_qp_dip^2/V>
   0.0048520

> <r_qp_ACxDN^.5/SA>
   0.0097770

> <r_qp_glob>
   0.9005060

> <r_qp_QPpolrz>
    30.050

> <r_qp_QPlogPC16>
     8.341

> <r_qp_QPlogPoct>
    13.499

> <r_qp_QPlogPw>
     8.047

> <r_qp_QPlogPo/w>
     2.824

> <r_qp_QPlogS>
    -3.711

> <r_qp_CIQPlogS>
    -3.458

> <r_qp_QPlogHERG>
    -3.846

> <r_qp_QPPCaco>
  4192.803

> <r_qp_QPlogBB>
     0.119

> <r_qp_QPPMDCK>
  2329.183

> <r_qp_QPlogKp>
    -1.533

> <r_qp_IP(eV)>
     7.803

> <r_qp_EA(eV)>
    -0.305

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.079

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    36.486

> <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>
4

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
3.217125

$$$$
JW_UY_016
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
    1.5860    0.3200    0.7380 C   0  0  0  0  0  0
    0.4880    1.1310    1.0400 C   0  0  0  0  0  0
   -0.7910    0.5690    1.0490 C   0  0  0  0  0  0
   -1.8760    1.3460    1.3530 O   0  0  0  0  0  0
   -0.9980   -0.7700    0.7560 C   0  0  0  0  0  0
   -2.0060   -1.1750    0.7690 H   0  0  0  0  0  0
    2.5780   -2.0250    0.1910 C   0  0  1  0  0  0
    2.2450   -3.0360   -0.8690 N   0  0  0  0  0  0
    0.8320   -3.3440   -1.1000 C   0  0  0  0  0  0
    0.7420   -4.4060   -1.3530 H   0  0  0  0  0  0
    0.4480   -2.7850   -1.9650 H   0  0  0  0  0  0
   -0.0790   -3.0260    0.0860 C   0  0  0  0  0  0
   -1.1180   -3.2320   -0.1960 H   0  0  0  0  0  0
    0.1580   -3.6520    0.9540 H   0  0  0  0  0  0
   -1.5060    2.2370    1.5170 H   0  0  0  0  0  0
    0.1000   -1.5730    0.4380 C   0  0  0  0  0  0
    1.4130   -1.0440    0.4350 C   0  0  0  0  0  0
    2.5810    0.7420    0.7470 H   0  0  0  0  0  0
    0.5240    2.4680    1.3500 O   0  0  0  0  0  0
    1.8020    3.0930    1.3390 C   0  0  0  0  0  0
    1.6590    4.1480    1.5910 H   0  0  0  0  0  0
    2.2570    3.0470    0.3440 H   0  0  0  0  0  0
    2.4610    2.6570    2.0970 H   0  0  0  0  0  0
    2.8860   -2.7900    1.5160 C   0  0  0  0  0  0
    4.3290   -2.6420    2.0310 C   0  0  2  0  0  0
    4.4200   -3.0160    3.4120 O   0  0  0  0  0  0
    4.3410   -4.4190    3.6280 C   0  0  0  0  0  0
    4.5220   -4.6100    4.6890 H   0  0  0  0  0  0
    5.1040   -4.9450    3.0470 H   0  0  0  0  0  0
    3.3460   -4.7970    3.3790 H   0  0  0  0  0  0
    4.7860   -1.1850    1.9320 C   0  0  0  0  0  0
    4.8530   -0.7080    0.4840 C   0  0  0  0  0  0
    4.7230    0.3780    0.4410 H   0  0  0  0  0  0
    3.8460   -1.4080   -0.3710 C   0  0  0  0  0  0
    4.0420   -1.7690   -1.6430 C   0  0  0  0  0  0
    4.9000   -1.5100   -2.2460 H   0  0  0  0  0  0
    2.9460   -2.6550   -2.1060 C   0  0  0  0  0  0
    2.3190   -2.0980   -2.8120 H   0  0  0  0  0  0
    3.3410   -3.5470   -2.6000 H   0  0  0  0  0  0
    5.8590   -0.9130    0.0970 H   0  0  0  0  0  0
    5.7640   -1.0580    2.4120 H   0  0  0  0  0  0
    4.1000   -0.5490    2.5070 H   0  0  0  0  0  0
    5.0130   -3.2720    1.4460 H   0  0  0  0  0  0
    2.6760   -3.8620    1.3960 H   0  0  0  0  0  0
    2.2000   -2.4800    2.3170 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  7 24  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 37  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 14  1  0  0  0
 12 16  1  0  0  0
 16 17  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
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 25 43  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
 31 32  1  0  0  0
 31 41  1  0  0  0
 31 42  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 40  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
M  END
> <s_m_entry_id>
821

> <s_m_entry_name>
CamMedNP_druglike.831

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   301.385

> <r_qp_dipole>
     3.124

> <r_qp_SASA>
   529.913

> <r_qp_FOSA>
   392.880

> <r_qp_FISA>
    52.154

> <r_qp_PISA>
    84.879

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   963.244

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0101290

> <r_qp_ACxDN^.5/SA>
   0.0079260

> <r_qp_glob>
   0.8901260

> <r_qp_QPpolrz>
    31.279

> <r_qp_QPlogPC16>
     8.511

> <r_qp_QPlogPoct>
    13.543

> <r_qp_QPlogPw>
     6.866

> <r_qp_QPlogPo/w>
     2.271

> <r_qp_QPlogS>
    -2.743

> <r_qp_CIQPlogS>
    -3.114

> <r_qp_QPlogHERG>
    -4.441

> <r_qp_QPPCaco>
   791.082

> <r_qp_QPlogBB>
     0.342

> <r_qp_QPPMDCK>
   424.834

> <r_qp_QPlogKp>
    -3.956

> <r_qp_IP(eV)>
     8.766

> <r_qp_EA(eV)>
    -0.234

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.322

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.115

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    42.360

> <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>
8

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.060278

$$$$
PTA_UDS_228_1
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.2710    0.8020    0.0190 C   0  0  0  0  0  0
    0.0290    1.4890    0.0930 C   0  0  0  0  0  0
   -0.0400    2.9940    0.1350 C   0  0  0  0  0  0
    0.5050    3.3760    1.0050 H   0  0  0  0  0  0
   -1.0730    3.3500    0.2180 H   0  0  0  0  0  0
    0.3810    3.4200   -0.7810 H   0  0  0  0  0  0
   -1.1770    0.7620    0.1210 C   0  0  0  0  0  0
   -2.1110    1.3130    0.1750 H   0  0  0  0  0  0
   -1.1740   -0.6290    0.0780 C   0  0  0  0  0  0
   -2.2770   -1.4400    0.0930 O   0  0  0  0  0  0
   -3.5480   -0.8020    0.1410 C   0  0  0  0  0  0
   -4.3140   -1.5840    0.1380 H   0  0  0  0  0  0
   -3.7090   -0.1760   -0.7430 H   0  0  0  0  0  0
   -3.6660   -0.2250    1.0640 H   0  0  0  0  0  0
    0.0460   -1.3030    0.0130 C   0  0  0  0  0  0
    0.0340   -2.3910   -0.0180 H   0  0  0  0  0  0
    1.2670   -0.6100   -0.0150 C   0  0  0  0  0  0
    2.4840   -1.3140   -0.0810 C   0  0  0  0  0  0
    2.4510   -2.4040   -0.1260 H   0  0  0  0  0  0
    3.7270   -0.6570   -0.0960 C   0  0  0  0  0  0
    3.7260    0.7390   -0.1130 C   0  0  0  0  0  0
    2.5220    1.4550   -0.0380 C   0  0  0  0  0  0
    2.5650    2.5430   -0.0430 H   0  0  0  0  0  0
    5.0240   -1.4480   -0.1750 C   0  0  1  0  0  0
    5.1200   -1.7220   -1.2370 H   0  0  0  0  0  0
    6.2750   -0.6150    0.1990 C   0  0  2  0  0  0
    7.5680   -1.3690   -0.1430 C   0  0  0  0  0  0
    8.4490   -0.7580    0.0890 H   0  0  0  0  0  0
    7.6090   -1.6400   -1.2030 H   0  0  0  0  0  0
    7.6680   -2.2810    0.4560 H   0  0  0  0  0  0
    6.2950   -0.3370    1.6020 O   0  0  0  0  0  0
    7.1070    0.1590    1.8140 H   0  0  0  0  0  0
    6.2540    0.7230   -0.5430 C   0  0  0  0  0  0
    6.3380    0.5860   -1.6270 H   0  0  0  0  0  0
    7.0920    1.3470   -0.2070 H   0  0  0  0  0  0
    4.9880    1.4960   -0.2650 C   0  0  0  0  0  0
    4.9830    2.7240   -0.2380 O   0  0  0  0  0  0
    4.9640   -2.7700    0.5940 C   0  0  0  0  0  0
    4.8400   -2.7570    2.0980 C   0  0  0  0  0  0
    4.3420   -3.6750    2.4230 H   0  0  0  0  0  0
    4.2320   -1.9130    2.4330 H   0  0  0  0  0  0
    5.8330   -2.7110    2.5500 H   0  0  0  0  0  0
    5.0200   -3.8440   -0.0130 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  7  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  2  0  0  0
  9 10  1  0  0  0
  9 15  1  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  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 38  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 33  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
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 43  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
M  END
> <s_m_entry_id>
822

> <s_m_entry_name>
CamMedNP_druglike.832

> <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>
   312.365

> <r_qp_dipole>
     2.168

> <r_qp_SASA>
   558.496

> <r_qp_FOSA>
   350.159

> <r_qp_FISA>
   104.914

> <r_qp_PISA>
   103.423

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   996.235

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0047160

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8637470

> <r_qp_QPpolrz>
    32.777

> <r_qp_QPlogPC16>
     8.983

> <r_qp_QPlogPoct>
    12.922

> <r_qp_QPlogPw>
     6.251

> <r_qp_QPlogPo/w>
     2.998

> <r_qp_QPlogS>
    -3.956

> <r_qp_CIQPlogS>
    -4.264

> <r_qp_QPlogHERG>
    -4.230

> <r_qp_QPPCaco>
  1002.305

> <r_qp_QPlogBB>
    -0.555

> <r_qp_QPPMDCK>
   495.942

> <r_qp_QPlogKp>
    -2.801

> <r_qp_IP(eV)>
     8.558

> <r_qp_EA(eV)>
     0.963

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.179

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.422

> <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>
3

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.054684

$$$$
PTA_UDS_142
                    3D
 Structure written by MMmdl.
 42 42  0  0  1  0            999 V2000
    1.1840    0.2610   -0.7640 C   0  0  0  0  0  0
    2.6100    0.7390   -0.8910 C   0  0  0  0  0  0
    3.3310    0.7150    0.4560 C   0  0  0  0  0  0
    3.3660   -0.3060    0.8520 H   0  0  0  0  0  0
    2.8000    1.3460    1.1790 H   0  0  0  0  0  0
    2.6150    1.7540   -1.3100 H   0  0  0  0  0  0
    3.1450    0.1170   -1.6200 H   0  0  0  0  0  0
    0.1750    1.1470   -0.3480 C   0  0  0  0  0  0
    0.4520    2.1760   -0.1410 H   0  0  0  0  0  0
   -1.1470    0.7120   -0.2070 C   0  0  0  0  0  0
   -2.1950    1.5000    0.1940 O   0  0  0  0  0  0
   -1.9170    2.8630    0.4860 C   0  0  0  0  0  0
   -2.8560    3.3380    0.7860 H   0  0  0  0  0  0
   -1.5470    3.3890   -0.4000 H   0  0  0  0  0  0
   -1.2170    2.9530    1.3230 H   0  0  0  0  0  0
   -1.4490   -0.6280   -0.4880 C   0  0  0  0  0  0
   -2.7410   -1.0660   -0.3540 O   0  0  0  0  0  0
   -2.7810   -2.0040   -0.5980 H   0  0  0  0  0  0
   -0.4570   -1.5190   -0.8990 C   0  0  0  0  0  0
   -0.6880   -2.5570   -1.1170 H   0  0  0  0  0  0
    0.8580   -1.0740   -1.0330 C   0  0  0  0  0  0
    1.6270   -1.7750   -1.3510 H   0  0  0  0  0  0
    4.7560    1.2260    0.3480 C   0  0  0  0  0  0
    5.5230    1.3210    1.6440 C   0  0  0  0  0  0
    5.7540    0.3120    2.0010 H   0  0  0  0  0  0
    4.8890    1.8050    2.3950 H   0  0  0  0  0  0
    5.2690    1.5100   -0.7320 O   0  0  0  0  0  0
    6.8010    2.1180    1.5410 C   0  0  0  0  0  0
    8.0180    1.3950    0.9850 C   0  0  0  0  0  0
    9.2380    2.3060    0.8770 C   0  0  0  0  0  0
   10.4460    1.5550    0.3180 C   0  0  0  0  0  0
   11.6640    2.4590    0.2100 C   0  0  0  0  0  0
   12.5160    1.9020   -0.1930 H   0  0  0  0  0  0
   11.9490    2.8520    1.1920 H   0  0  0  0  0  0
   11.4670    3.3060   -0.4550 H   0  0  0  0  0  0
   10.2080    1.1540   -0.6740 H   0  0  0  0  0  0
   10.6870    0.7030    0.9640 H   0  0  0  0  0  0
    9.4840    2.7140    1.8660 H   0  0  0  0  0  0
    9.0040    3.1620    0.2320 H   0  0  0  0  0  0
    7.7660    0.9970   -0.0030 H   0  0  0  0  0  0
    8.2390    0.5530    1.6520 H   0  0  0  0  0  0
    6.8330    3.2950    1.9000 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 23  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 16  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
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 27  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 28  1  0  0  0
 28 29  1  0  0  0
 28 42  2  0  0  0
 29 30  1  0  0  0
 29 40  1  0  0  0
 29 41  1  0  0  0
 30 31  1  0  0  0
 30 38  1  0  0  0
 30 39  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
M  END
> <s_m_entry_id>
823

> <s_m_entry_name>
CamMedNP_druglike.833

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   278.347

> <r_qp_dipole>
     4.821

> <r_qp_SASA>
   606.112

> <r_qp_FOSA>
   375.069

> <r_qp_FISA>
   127.852

> <r_qp_PISA>
   103.191

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1026.490

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0226450

> <r_qp_ACxDN^.5/SA>
   0.0090740

> <r_qp_glob>
   0.8119250

> <r_qp_QPpolrz>
    29.491

> <r_qp_QPlogPC16>
     9.540

> <r_qp_QPlogPoct>
    13.719

> <r_qp_QPlogPw>
     7.425

> <r_qp_QPlogPo/w>
     2.652

> <r_qp_QPlogS>
    -3.701

> <r_qp_CIQPlogS>
    -3.071

> <r_qp_QPlogHERG>
    -5.067

> <r_qp_QPPCaco>
   607.404

> <r_qp_QPlogBB>
    -1.332

> <r_qp_QPPMDCK>
   288.612

> <r_qp_QPlogKp>
    -2.552

> <r_qp_IP(eV)>
     8.846

> <r_qp_EA(eV)>
    -0.080

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.089

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.293

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.785

> <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>
20

> <r_qp_Jm>
0.155491

$$$$
JFA_UY_002
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    1.1640    0.1340    0.0860 C   0  0  1  0  0  0
    0.8620   -0.2890   -1.3710 C   0  0  0  0  0  0
    1.7440   -0.6220   -1.9150 H   0  0  0  0  0  0
    0.4610    0.5530   -1.9490 H   0  0  0  0  0  0
    0.1150   -1.0880   -1.4290 H   0  0  0  0  0  0
   -0.1890    0.6340    0.6480 C   0  0  0  0  0  0
   -0.6530    2.0410    0.3190 C   0  0  0  0  0  0
   -1.7860    2.5420    1.2330 C   0  0  2  0  0  0
   -1.3800    3.0330    2.5850 C   0  0  0  0  0  0
   -2.2470    3.3920    0.7130 H   0  0  0  0  0  0
   -1.0170    2.0300   -0.7170 H   0  0  0  0  0  0
    0.1660    2.7640    0.3640 H   0  0  0  0  0  0
   -1.0030   -0.1560    1.3840 C   0  0  0  0  0  0
   -2.3490    0.3090    1.8950 C   0  0  0  0  0  0
   -2.7990    1.5380    1.3230 O   0  0  0  0  0  0
   -2.3260    0.4080    2.9860 H   0  0  0  0  0  0
   -3.1130   -0.4380    1.6540 H   0  0  0  0  0  0
   -0.6580   -1.5720    1.7680 C   0  0  0  0  0  0
   -1.4870   -2.2420    1.5100 H   0  0  0  0  0  0
   -0.5530   -1.6070    2.8600 H   0  0  0  0  0  0
    0.6220   -2.1260    1.1400 C   0  0  0  0  0  0
    0.3920   -2.5620    0.1620 H   0  0  0  0  0  0
    0.9630   -2.9570    1.7640 H   0  0  0  0  0  0
    1.6920   -1.0270    1.0140 C   0  0  1  0  0  0
    1.7630   -0.5760    2.0200 H   0  0  0  0  0  0
    3.1520   -1.5540    0.7400 C   0  0  0  0  0  0
    3.2760   -2.4590   -0.5020 C   0  0  0  0  0  0
    3.2190   -1.9070   -1.4390 H   0  0  0  0  0  0
    2.5070   -3.2380   -0.5170 H   0  0  0  0  0  0
    4.2430   -2.9760   -0.5170 H   0  0  0  0  0  0
    3.6100   -2.4240    1.9470 C   0  0  0  0  0  0
    3.0340   -3.3510    2.0260 H   0  0  0  0  0  0
    3.5050   -1.8800    2.8920 H   0  0  0  0  0  0
    4.6600   -2.7250    1.8570 H   0  0  0  0  0  0
    4.1180   -0.3340    0.6500 C   0  0  1  0  0  0
    5.4210   -0.7150    0.2110 O   0  0  0  0  0  0
    5.8290   -1.2600    0.9030 H   0  0  0  0  0  0
    4.2350    0.1140    1.6460 H   0  0  0  0  0  0
    3.6300    0.7580   -0.2950 C   0  0  0  0  0  0
    3.6660    0.4140   -1.3340 H   0  0  0  0  0  0
    4.3320    1.6020   -0.2580 H   0  0  0  0  0  0
    2.2360    1.2530    0.0710 C   0  0  0  0  0  0
    1.9670    2.0380   -0.6470 H   0  0  0  0  0  0
    2.2850    1.7330    1.0570 H   0  0  0  0  0  0
   -2.2760    3.8690    3.4020 C   0  0  0  0  0  0
   -3.3920    4.2400    3.0800 O   0  0  0  0  0  0
   -1.6520    4.1830    4.5750 O   0  0  0  0  0  0
   -0.3440    3.6160    4.5800 C   0  0  0  0  0  0
   -0.2490    2.9280    5.4240 H   0  0  0  0  0  0
    0.3970    4.4160    4.6700 H   0  0  0  0  0  0
   -0.2490    2.9190    3.2860 C   0  0  0  0  0  0
    0.6320    2.3810    2.9690 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 42  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 13  2  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 15  1  0  0  0
  9 45  1  0  0  0
  9 51  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
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 35  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
 35 36  1  0  0  0
 35 38  1  0  0  0
 35 39  1  0  0  0
 36 37  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 45 46  2  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
824

> <s_m_entry_name>
CamMedNP_druglike.834

> <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>
   332.439

> <r_qp_dipole>
     7.112

> <r_qp_SASA>
   526.496

> <r_qp_FOSA>
   419.046

> <r_qp_FISA>
    95.971

> <r_qp_PISA>
    11.479

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1018.405

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0496730

> <r_qp_ACxDN^.5/SA>
   0.0121560

> <r_qp_glob>
   0.9297870

> <r_qp_QPpolrz>
    34.070

> <r_qp_QPlogPC16>
     9.012

> <r_qp_QPlogPoct>
    16.551

> <r_qp_QPlogPw>
     9.265

> <r_qp_QPlogPo/w>
     2.411

> <r_qp_QPlogS>
    -3.494

> <r_qp_CIQPlogS>
    -3.792

> <r_qp_QPlogHERG>
    -2.723

> <r_qp_QPPCaco>
  1218.452

> <r_qp_QPlogBB>
    -0.237

> <r_qp_QPPMDCK>
   612.490

> <r_qp_QPlogKp>
    -3.152

> <r_qp_IP(eV)>
     9.586

> <r_qp_EA(eV)>
     0.518

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.163

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.292

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.982

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.075155

$$$$
JFA_UY_047_1
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    1.1530    0.7170   -0.5380 C   0  0  1  0  0  0
    1.2250    0.6580   -2.0820 C   0  0  0  0  0  0
    2.1560    0.2340   -2.4530 H   0  0  0  0  0  0
    1.1660    1.6640   -2.5150 H   0  0  0  0  0  0
    0.4020    0.0830   -2.5180 H   0  0  0  0  0  0
   -0.1980    1.4060   -0.2240 C   0  0  0  0  0  0
   -1.3160    0.7060    0.0680 C   0  0  0  0  0  0
   -1.3520   -0.7980    0.1660 C   0  0  0  0  0  0
   -2.1710   -1.1940   -0.4470 H   0  0  0  0  0  0
   -1.5810   -1.0610    1.2070 H   0  0  0  0  0  0
   -0.0600   -1.5090   -0.2410 C   0  0  0  0  0  0
   -0.0630   -1.6870   -1.3210 H   0  0  0  0  0  0
   -0.0680   -2.4990    0.2240 H   0  0  0  0  0  0
    1.1740   -0.6900    0.1780 C   0  0  1  0  0  0
    1.0220   -0.4650    1.2480 H   0  0  0  0  0  0
    2.5350   -1.4840    0.1550 C   0  0  0  0  0  0
    2.8590   -2.1440   -1.2020 C   0  0  0  0  0  0
    2.0060   -2.7020   -1.5980 H   0  0  0  0  0  0
    3.6830   -2.8610   -1.1020 H   0  0  0  0  0  0
    3.1790   -1.4270   -1.9580 H   0  0  0  0  0  0
    2.4580   -2.6490    1.1850 C   0  0  0  0  0  0
    2.1760   -2.2820    2.1780 H   0  0  0  0  0  0
    3.4180   -3.1660    1.2880 H   0  0  0  0  0  0
    1.7320   -3.4120    0.8880 H   0  0  0  0  0  0
    3.6810   -0.5320    0.6100 C   0  0  1  0  0  0
    4.9690   -1.1190    0.4270 O   0  0  0  0  0  0
    5.0530   -1.8670    1.0420 H   0  0  0  0  0  0
    3.5760   -0.3200    1.6820 H   0  0  0  0  0  0
    3.6910    0.8020   -0.1270 C   0  0  0  0  0  0
    3.9710    0.6610   -1.1770 H   0  0  0  0  0  0
    4.4860    1.4350    0.2900 H   0  0  0  0  0  0
    2.3590    1.5340   -0.0090 C   0  0  0  0  0  0
    2.4540    2.4810   -0.5550 H   0  0  0  0  0  0
    2.1980    1.7940    1.0450 H   0  0  0  0  0  0
   -0.2920    2.9190   -0.3020 C   0  0  0  0  0  0
   -0.3290    3.1880   -1.3650 H   0  0  0  0  0  0
    0.5900    3.4070    0.1230 H   0  0  0  0  0  0
   -1.5400    3.4920    0.3950 C   0  0  2  0  0  0
   -1.6720    4.5080    0.0010 H   0  0  0  0  0  0
   -1.4720    3.6100    1.8840 C   0  0  0  0  0  0
   -2.6920    2.7540   -0.0200 O   0  0  0  0  0  0
   -2.6510    1.3700    0.3260 C   0  0  0  0  0  0
   -3.4280    0.8820   -0.2730 H   0  0  0  0  0  0
   -2.9340    1.2540    1.3780 H   0  0  0  0  0  0
   -2.4100    4.4670    2.6310 C   0  0  0  0  0  0
   -3.2970    5.1450    2.1410 O   0  0  0  0  0  0
   -2.1170    4.3990    3.9620 O   0  0  0  0  0  0
   -0.9890    3.5480    4.1540 C   0  0  0  0  0  0
   -1.2710    2.7120    4.7990 H   0  0  0  0  0  0
   -0.1810    4.1190    4.6190 H   0  0  0  0  0  0
   -0.6380    3.1040    2.7940 C   0  0  0  0  0  0
    0.1890    2.4410    2.5850 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 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  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 25  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 40 45  1  0  0  0
 40 51  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 45 46  2  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
825

> <s_m_entry_name>
CamMedNP_druglike.835

> <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>
   332.439

> <r_qp_dipole>
     7.110

> <r_qp_SASA>
   524.178

> <r_qp_FOSA>
   417.625

> <r_qp_FISA>
    95.980

> <r_qp_PISA>
    10.573

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1018.252

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0496480

> <r_qp_ACxDN^.5/SA>
   0.0122100

> <r_qp_glob>
   0.9338050

> <r_qp_QPpolrz>
    34.055

> <r_qp_QPlogPC16>
     9.027

> <r_qp_QPlogPoct>
    16.556

> <r_qp_QPlogPw>
     9.253

> <r_qp_QPlogPo/w>
     2.411

> <r_qp_QPlogS>
    -3.455

> <r_qp_CIQPlogS>
    -3.792

> <r_qp_QPlogHERG>
    -2.654

> <r_qp_QPPCaco>
  1218.209

> <r_qp_QPlogBB>
    -0.231

> <r_qp_QPPMDCK>
   612.358

> <r_qp_QPlogKp>
    -3.155

> <r_qp_IP(eV)>
     9.592

> <r_qp_EA(eV)>
     0.511

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.164

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.292

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.983

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.081499

$$$$
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>
826

> <s_m_entry_name>
CamMedNP_druglike.836

> <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_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>
827

> <s_m_entry_name>
CamMedNP_druglike.837

> <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_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>
828

> <s_m_entry_name>
CamMedNP_druglike.838

> <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_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>
829

> <s_m_entry_name>
CamMedNP_druglike.839

> <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_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>
830

> <s_m_entry_name>
CamMedNP_druglike.840

> <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_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>
831

> <s_m_entry_name>
CamMedNP_druglike.841

> <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

$$$$
OTH_UY_068_1
                    3D
 Structure written by MMmdl.
 44 46  0  0  1  0            999 V2000
    1.8000    0.8930    0.5440 C   0  0  0  0  0  0
    0.6360    1.7500    0.7020 C   0  0  0  0  0  0
    0.7870    2.8200    0.8160 H   0  0  0  0  0  0
   -0.6110    1.2560    0.6640 C   0  0  0  0  0  0
   -1.4680    1.9160    0.7640 H   0  0  0  0  0  0
   -0.8680   -0.1500    0.4630 C   0  0  0  0  0  0
   -1.9000   -0.4740    0.3720 H   0  0  0  0  0  0
    0.1420   -1.0330    0.4260 C   0  0  0  0  0  0
   -0.0900   -2.0900    0.3430 H   0  0  0  0  0  0
    1.5880   -0.6220    0.5920 C   0  0  1  0  0  0
    1.8670   -0.9570    1.6030 H   0  0  0  0  0  0
    2.5360   -1.2730   -0.3510 N   0  0  0  0  0  0
    2.0470   -2.3070   -1.2600 C   0  0  0  0  0  0
    2.7780   -2.5510   -2.0390 H   0  0  0  0  0  0
    1.1500   -1.9750   -1.7920 H   0  0  0  0  0  0
    1.8240   -3.2260   -0.7080 H   0  0  0  0  0  0
    3.8880   -0.8920   -0.3160 C   0  0  0  0  0  0
    4.1630    0.5200    0.0450 C   0  0  0  0  0  0
    3.0270    1.4060    0.3330 C   0  0  0  0  0  0
    3.1850    2.4800    0.2990 H   0  0  0  0  0  0
    4.9090   -1.7300   -0.5600 C   0  0  0  0  0  0
    4.7160   -2.7740   -0.7870 H   0  0  0  0  0  0
    6.3370   -1.3420   -0.4730 C   0  0  1  0  0  0
    7.0200   -1.8850   -1.5950 O   0  0  0  0  0  0
    7.8580   -1.3880   -1.6660 H   0  0  0  0  0  0
    6.7840   -1.7640    0.4330 H   0  0  0  0  0  0
    6.5380    0.1670   -0.4470 C   0  0  0  0  0  0
    7.6270    0.6390   -0.7850 O   0  0  0  0  0  0
    5.4100    1.0410   -0.0010 C   0  0  0  0  0  0
    5.6340    2.3870    0.2620 O   0  0  0  0  0  0
    6.7730    2.6520    1.0870 C   0  0  0  0  0  0
    6.4830    3.9130    1.8480 C   0  0  0  0  0  0
    5.5350    3.8870    2.3840 H   0  0  0  0  0  0
    7.2320    5.0290    1.9380 C   0  0  0  0  0  0
    6.7540    6.2050    2.7490 C   0  0  0  0  0  0
    5.7760    6.0260    3.2090 H   0  0  0  0  0  0
    6.6620    7.0920    2.1120 H   0  0  0  0  0  0
    7.4640    6.4260    3.5530 H   0  0  0  0  0  0
    8.5680    5.2380    1.2800 C   0  0  0  0  0  0
    8.9430    4.3560    0.7570 H   0  0  0  0  0  0
    9.3180    5.5070    2.0320 H   0  0  0  0  0  0
    8.5040    6.0540    0.5520 H   0  0  0  0  0  0
    7.6540    2.7480    0.4500 H   0  0  0  0  0  0
    6.9320    1.8440    1.8120 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 19  2  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  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 17  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 21  2  0  0  0
 18 19  1  0  0  0
 18 29  2  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 43  1  0  0  0
 31 44  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
M  END
> <s_m_entry_id>
832

> <s_m_entry_name>
CamMedNP_druglike.842

> <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>
   311.380

> <r_qp_dipole>
     4.325

> <r_qp_SASA>
   603.415

> <r_qp_FOSA>
   307.768

> <r_qp_FISA>
    82.832

> <r_qp_PISA>
   212.815

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1050.167

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0178120

> <r_qp_ACxDN^.5/SA>
   0.0090320

> <r_qp_glob>
   0.8280460

> <r_qp_QPpolrz>
    35.338

> <r_qp_QPlogPC16>
    10.251

> <r_qp_QPlogPoct>
    15.893

> <r_qp_QPlogPw>
     9.133

> <r_qp_QPlogPo/w>
     3.269

> <r_qp_QPlogS>
    -4.648

> <r_qp_CIQPlogS>
    -4.091

> <r_qp_QPlogHERG>
    -5.329

> <r_qp_QPPCaco>
  1623.319

> <r_qp_QPlogBB>
    -0.483

> <r_qp_QPPMDCK>
   835.164

> <r_qp_QPlogKp>
    -1.912

> <r_qp_IP(eV)>
     8.350

> <r_qp_EA(eV)>
     1.203

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.246

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.207

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.085624

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.2810    0.6700   -0.2560 C   0  0  0  0  0  0
    0.0720    1.3670   -0.3960 C   0  0  0  0  0  0
    0.0520    2.4540   -0.3600 H   0  0  0  0  0  0
   -1.1160    0.6670   -0.5830 C   0  0  0  0  0  0
   -2.0550    1.2020   -0.6920 H   0  0  0  0  0  0
   -1.0910   -0.7220   -0.6280 C   0  0  0  0  0  0
   -2.0150   -1.2760   -0.7740 H   0  0  0  0  0  0
    0.1210   -1.4120   -0.4870 C   0  0  0  0  0  0
    0.0760   -2.4960   -0.5310 H   0  0  0  0  0  0
    1.3400   -0.7330   -0.2970 C   0  0  0  0  0  0
    2.5870   -1.3890   -0.1490 N   0  0  0  0  0  0
    2.5880   -2.8540   -0.1990 C   0  0  0  0  0  0
    2.2100   -3.2090   -1.1650 H   0  0  0  0  0  0
    1.9750   -3.2700    0.6080 H   0  0  0  0  0  0
    3.5860   -3.2880   -0.0820 H   0  0  0  0  0  0
    3.7590   -0.6530    0.0400 C   0  0  0  0  0  0
    3.7910    0.6900    0.0810 C   0  0  0  0  0  0
    2.5230    1.4370   -0.0600 C   0  0  0  0  0  0
    2.4990    2.6620   -0.0150 O   0  0  0  0  0  0
    4.9160   -1.4030    0.1880 O   0  0  0  0  0  0
    6.1060   -0.7530    0.6740 C   0  0  0  0  0  0
    6.0530   -0.6960    2.2100 C   0  0  0  0  0  0
    5.2070   -0.1010    2.5680 H   0  0  0  0  0  0
    6.9710   -0.2750    2.6330 H   0  0  0  0  0  0
    5.9110   -1.7000    2.6280 H   0  0  0  0  0  0
    7.2710   -1.6740    0.2740 C   0  0  0  0  0  0
    7.1160   -2.6880    0.6590 H   0  0  0  0  0  0
    7.3350   -1.7680   -0.8160 H   0  0  0  0  0  0
    8.2330   -1.3090    0.6480 H   0  0  0  0  0  0
    6.2840    0.6310    0.0160 C   0  0  2  0  0  0
    6.4150    0.5090   -1.0690 H   0  0  0  0  0  0
    7.4230    1.3290    0.5150 O   0  0  0  0  0  0
    8.2190    0.9160    0.1380 H   0  0  0  0  0  0
    5.0440    1.4920    0.2390 C   0  0  0  0  0  0
    5.0680    2.3250   -0.4760 H   0  0  0  0  0  0
    5.0660    1.9520    1.2350 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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 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 20  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  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 34  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
M  END
> <s_m_entry_id>
833

> <s_m_entry_name>
CamMedNP_druglike.843

> <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>
   259.304

> <r_qp_dipole>
     6.581

> <r_qp_SASA>
   491.001

> <r_qp_FOSA>
   247.540

> <r_qp_FISA>
    81.180

> <r_qp_PISA>
   162.281

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   848.006

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0510730

> <r_qp_ACxDN^.5/SA>
   0.0105910

> <r_qp_glob>
   0.8824330

> <r_qp_QPpolrz>
    28.691

> <r_qp_QPlogPC16>
     8.119

> <r_qp_QPlogPoct>
    14.019

> <r_qp_QPlogPw>
     8.923

> <r_qp_QPlogPo/w>
     2.003

> <r_qp_QPlogS>
    -3.290

> <r_qp_CIQPlogS>
    -3.099

> <r_qp_QPlogHERG>
    -4.208

> <r_qp_QPPCaco>
  1682.928

> <r_qp_QPlogBB>
    -0.192

> <r_qp_QPPMDCK>
   868.361

> <r_qp_QPlogKp>
    -2.348

> <r_qp_IP(eV)>
     8.351

> <r_qp_EA(eV)>
     0.295

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.079

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.413

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.291

> <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>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.592435

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 36 38  0  0  1  0            999 V2000
    1.6370    0.6740   -0.0790 C   0  0  0  0  0  0
    0.5180    1.5170   -0.1000 C   0  0  0  0  0  0
    0.6320    2.5910    0.0260 H   0  0  0  0  0  0
   -0.7500    0.9760   -0.2850 C   0  0  0  0  0  0
   -1.6230    1.6240   -0.3030 H   0  0  0  0  0  0
   -0.8970   -0.3980   -0.4480 C   0  0  0  0  0  0
   -1.8880   -0.8230   -0.5930 H   0  0  0  0  0  0
    0.2230   -1.2400   -0.4270 C   0  0  0  0  0  0
    0.0490   -2.3040   -0.5590 H   0  0  0  0  0  0
    1.5190   -0.7280   -0.2420 C   0  0  0  0  0  0
    2.6810   -1.5430   -0.2130 N   0  0  0  0  0  0
    2.5380   -2.9840   -0.3930 C   0  0  0  0  0  0
    2.0930   -3.2130   -1.3680 H   0  0  0  0  0  0
    1.9170   -3.4160    0.4000 H   0  0  0  0  0  0
    3.5000   -3.5070   -0.3570 H   0  0  0  0  0  0
    3.9080   -0.9430   -0.0150 C   0  0  0  0  0  0
    4.1000    0.3590    0.1390 C   0  0  0  0  0  0
    2.9740    1.2780    0.1190 C   0  0  0  0  0  0
    3.1300    2.4850    0.2590 O   0  0  0  0  0  0
    5.0850   -1.6880    0.0210 O   0  0  0  0  0  0
    6.0750   -0.7470    0.5230 C   0  0  1  0  0  0
    6.1340   -0.9360    1.6060 H   0  0  0  0  0  0
    7.4650   -1.0310   -0.1020 C   0  0  0  0  0  0
    7.9120   -2.3320    0.3180 O   0  0  0  0  0  0
    7.8670   -2.3760    1.2880 H   0  0  0  0  0  0
    7.4300   -1.0710   -1.6330 C   0  0  0  0  0  0
    7.1320   -0.1130   -2.0660 H   0  0  0  0  0  0
    6.7440   -1.8450   -1.9940 H   0  0  0  0  0  0
    8.4170   -1.3320   -2.0340 H   0  0  0  0  0  0
    8.5120   -0.0220    0.3790 C   0  0  0  0  0  0
    8.3010    0.9920    0.0270 H   0  0  0  0  0  0
    9.5130   -0.3040    0.0300 H   0  0  0  0  0  0
    8.5620   -0.0060    1.4740 H   0  0  0  0  0  0
    5.5240    0.6700    0.2940 C   0  0  0  0  0  0
    5.7360    1.3180    1.1500 H   0  0  0  0  0  0
    5.9100    1.1460   -0.6120 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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 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 20  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 34  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 30  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
 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
M  END
> <s_m_entry_id>
834

> <s_m_entry_name>
CamMedNP_druglike.844

> <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>
   259.304

> <r_qp_dipole>
     3.521

> <r_qp_SASA>
   499.430

> <r_qp_FOSA>
   247.709

> <r_qp_FISA>
    87.241

> <r_qp_PISA>
   164.480

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   862.054

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0143780

> <r_qp_ACxDN^.5/SA>
   0.0085100

> <r_qp_glob>
   0.8770960

> <r_qp_QPpolrz>
    28.632

> <r_qp_QPlogPC16>
     8.284

> <r_qp_QPlogPoct>
    12.971

> <r_qp_QPlogPw>
     7.843

> <r_qp_QPlogPo/w>
     2.516

> <r_qp_QPlogS>
    -3.580

> <r_qp_CIQPlogS>
    -3.454

> <r_qp_QPlogHERG>
    -4.305

> <r_qp_QPPCaco>
  1474.338

> <r_qp_QPlogBB>
    -0.313

> <r_qp_QPPMDCK>
   752.634

> <r_qp_QPlogKp>
    -2.356

> <r_qp_IP(eV)>
     8.456

> <r_qp_EA(eV)>
     0.369

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.083

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.926

> <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>
19

> <r_qp_Jm>
0.300866

$$$$
LBS_UY_105
                    3D
 Structure written by MMmdl.
 27 27  0  0  1  0            999 V2000
    1.0580    0.9030   -0.0100 C   0  0  0  0  0  0
    1.9190    1.5670   -0.0340 H   0  0  0  0  0  0
   -0.2160    1.4640    0.0970 C   0  0  0  0  0  0
   -0.3120    2.5430    0.1660 H   0  0  0  0  0  0
   -1.3380    0.6350    0.1040 C   0  0  0  0  0  0
   -2.5880    1.1870    0.2090 O   0  0  0  0  0  0
   -2.4960    2.1500    0.2850 H   0  0  0  0  0  0
   -1.2070   -0.7570    0.0010 C   0  0  0  0  0  0
   -2.3730   -1.4780    0.0120 O   0  0  0  0  0  0
   -2.2700   -2.8930   -0.0730 C   0  0  0  0  0  0
   -3.2840   -3.3040   -0.0420 H   0  0  0  0  0  0
   -1.7200   -3.3010    0.7800 H   0  0  0  0  0  0
   -1.8170   -3.2000   -1.0220 H   0  0  0  0  0  0
    0.0770   -1.3060   -0.1070 C   0  0  0  0  0  0
    0.2160   -2.3800   -0.1910 H   0  0  0  0  0  0
    1.2190   -0.4850   -0.0990 C   0  0  0  0  0  0
    2.5390   -1.1110   -0.2460 C   0  0  0  0  0  0
    2.5810   -1.9790   -0.9010 H   0  0  0  0  0  0
    3.6380   -0.6900    0.3890 C   0  0  0  0  0  0
    3.6390    0.1530    1.0700 H   0  0  0  0  0  0
    4.9150   -1.3930    0.1840 C   0  0  0  0  0  0
    5.0780   -2.3640   -0.5390 O   0  0  0  0  0  0
    5.8610   -0.7720    0.9350 O   0  0  0  0  0  0
    7.1630   -1.3540    0.8340 C   0  0  0  0  0  0
    7.8400   -0.7810    1.4740 H   0  0  0  0  0  0
    7.5280   -1.2970   -0.1960 H   0  0  0  0  0  0
    7.1470   -2.3900    1.1840 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 16  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 14  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  2  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  2  0  0  0
 21 23  1  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
M  END
> <s_m_entry_id>
835

> <s_m_entry_name>
CamMedNP_druglike.845

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   208.213

> <r_qp_dipole>
     2.328

> <r_qp_SASA>
   458.286

> <r_qp_FOSA>
   217.967

> <r_qp_FISA>
   111.480

> <r_qp_PISA>
   128.839

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   738.879

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0073370

> <r_qp_ACxDN^.5/SA>
   0.0076370

> <r_qp_glob>
   0.8624700

> <r_qp_QPpolrz>
    21.436

> <r_qp_QPlogPC16>
     6.865

> <r_qp_QPlogPoct>
     9.851

> <r_qp_QPlogPw>
     6.266

> <r_qp_QPlogPo/w>
     1.827

> <r_qp_QPlogS>
    -2.582

> <r_qp_CIQPlogS>
    -2.437

> <r_qp_QPlogHERG>
    -4.372

> <r_qp_QPPCaco>
   868.430

> <r_qp_QPlogBB>
    -0.737

> <r_qp_QPPMDCK>
   424.746

> <r_qp_QPlogKp>
    -2.640

> <r_qp_IP(eV)>
     8.872

> <r_qp_EA(eV)>
     0.599

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.239

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.241

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.141

> <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>
15

> <r_qp_Jm>
1.151876

$$$$
BNG_UY_188
                    3D
 Structure written by MMmdl.
 28 29  0  0  1  0            999 V2000
    1.1870    0.5480   -0.0620 C   0  0  0  0  0  0
    2.5200    1.2560   -0.1640 C   0  0  0  0  0  0
    2.3990    2.1880   -0.7330 H   0  0  0  0  0  0
    3.2150    0.6550   -0.7640 H   0  0  0  0  0  0
    3.1100    1.5700    1.2110 C   0  0  0  0  0  0
    3.2640    0.6500    1.7860 H   0  0  0  0  0  0
    2.4220    2.2190    1.7680 H   0  0  0  0  0  0
    0.0120    1.3240   -0.1840 C   0  0  0  0  0  0
    0.0710    2.3960   -0.3560 H   0  0  0  0  0  0
   -1.2500    0.7070   -0.0850 C   0  0  0  0  0  0
   -1.3000   -0.6630    0.1400 C   0  0  0  0  0  0
   -0.1760   -1.4690    0.2770 C   0  0  0  0  0  0
   -0.2610   -2.5340    0.4540 H   0  0  0  0  0  0
    1.0670   -0.8340    0.1700 C   0  0  0  0  0  0
    2.1500   -1.6610    0.3090 O   0  0  0  0  0  0
    2.9680   -1.1780    0.1190 H   0  0  0  0  0  0
   -2.6010    1.1360   -0.1570 C   0  0  0  0  0  0
   -2.9660    2.1400   -0.3220 H   0  0  0  0  0  0
   -3.3760    0.0120    0.0240 C   0  0  0  0  0  0
   -4.4420   -0.1660    0.0490 H   0  0  0  0  0  0
   -2.5950   -1.0840    0.2060 O   0  0  0  0  0  0
    4.4400    2.2760    1.0900 C   0  0  0  0  0  0
    4.8330    2.7200    2.3180 O   0  0  0  0  0  0
    6.0910    3.3990    2.3270 C   0  0  0  0  0  0
    6.3000    3.7130    3.3530 H   0  0  0  0  0  0
    6.0490    4.2890    1.6920 H   0  0  0  0  0  0
    6.8900    2.7260    2.0000 H   0  0  0  0  0  0
    5.0730    2.4100    0.0530 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  2  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 22  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 21  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 21  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
M  END
> <s_m_entry_id>
836

> <s_m_entry_name>
CamMedNP_druglike.846

> <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>
   220.224

> <r_qp_dipole>
     2.873

> <r_qp_SASA>
   443.940

> <r_qp_FOSA>
   159.554

> <r_qp_FISA>
    95.447

> <r_qp_PISA>
   188.939

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   734.787

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0112360

> <r_qp_ACxDN^.5/SA>
   0.0073210

> <r_qp_glob>
   0.8870510

> <r_qp_QPpolrz>
    22.488

> <r_qp_QPlogPC16>
     7.304

> <r_qp_QPlogPoct>
    10.252

> <r_qp_QPlogPw>
     6.505

> <r_qp_QPlogPo/w>
     2.092

> <r_qp_QPlogS>
    -2.607

> <r_qp_CIQPlogS>
    -2.938

> <r_qp_QPlogHERG>
    -4.261

> <r_qp_QPPCaco>
  1232.470

> <r_qp_QPlogBB>
    -0.486

> <r_qp_QPPMDCK>
   620.109

> <r_qp_QPlogKp>
    -2.229

> <r_qp_IP(eV)>
     8.740

> <r_qp_EA(eV)>
     0.269

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.155

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.512

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.196

> <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>
16

> <r_qp_Jm>
3.211767

$$$$
UB_MBA_56
                    3D
 Structure written by MMmdl.
 48 48  0  0  1  0            999 V2000
    2.9820   -1.0810    1.6580 C   0  0  0  0  0  0
    3.9080   -0.5120    1.6950 H   0  0  0  0  0  0
    1.8230   -0.4170    1.6630 C   0  0  0  0  0  0
    1.7790    0.6650    1.7050 H   0  0  0  0  0  0
    0.5270   -1.1290    1.5700 C   0  0  0  0  0  0
   -0.4990   -0.4590    1.6270 O   0  0  0  0  0  0
    0.5300   -2.6400    1.3190 C   0  0  1  0  0  0
    0.5220   -2.8730   -0.2170 C   0  0  0  0  0  0
   -0.7320   -2.4340   -0.9340 C   0  0  0  0  0  0
   -1.5890   -3.0920   -0.7850 H   0  0  0  0  0  0
   -0.8950   -1.3760   -1.7530 C   0  0  0  0  0  0
   -2.2460   -1.1270   -2.4050 C   0  0  0  0  0  0
   -2.5230   -1.9960   -3.6410 C   0  0  0  0  0  0
   -3.5660   -1.8570   -3.9430 H   0  0  0  0  0  0
   -2.4400   -3.0580   -3.3780 H   0  0  0  0  0  0
   -1.5910   -1.7270   -4.7920 C   0  0  0  0  0  0
   -0.6260   -2.2240   -4.7030 H   0  0  0  0  0  0
   -1.8280   -0.9800   -5.8870 C   0  0  0  0  0  0
   -0.7820   -0.8470   -6.9630 C   0  0  0  0  0  0
   -1.1750   -1.2060   -7.9200 H   0  0  0  0  0  0
    0.1230   -1.4220   -6.7390 H   0  0  0  0  0  0
   -0.4880    0.2020   -7.0790 H   0  0  0  0  0  0
   -3.0940   -0.2140   -6.1540 C   0  0  0  0  0  0
   -3.7870   -0.2150   -5.3100 H   0  0  0  0  0  0
   -3.6140   -0.6370   -7.0200 H   0  0  0  0  0  0
   -2.8600    0.8340   -6.3710 H   0  0  0  0  0  0
   -2.3480   -0.0650   -2.6640 H   0  0  0  0  0  0
   -3.0350   -1.3200   -1.6660 H   0  0  0  0  0  0
    0.1590   -0.3480   -2.0630 C   0  0  0  0  0  0
    1.0890   -0.4940   -1.5100 H   0  0  0  0  0  0
   -0.2060    0.6530   -1.8060 H   0  0  0  0  0  0
    0.4070   -0.3600   -3.1290 H   0  0  0  0  0  0
    0.6560   -3.9430   -0.4300 H   0  0  0  0  0  0
    1.3870   -2.3900   -0.6790 H   0  0  0  0  0  0
    1.7860   -3.2670    1.9840 C   0  0  0  0  0  0
    1.8510   -4.3300    1.7180 H   0  0  0  0  0  0
    1.6640   -3.2290    3.0770 H   0  0  0  0  0  0
    3.1020   -2.5690    1.6400 C   0  0  1  0  0  0
    3.5390   -2.9810    0.3540 O   0  0  0  0  0  0
    4.3610   -2.5040    0.1510 H   0  0  0  0  0  0
    3.8630   -2.8850    2.3620 H   0  0  0  0  0  0
   -0.6500   -3.3100    2.0290 C   0  0  0  0  0  0
   -1.1340   -2.9210    3.0850 O   0  0  0  0  0  0
   -1.0160   -4.4680    1.4040 O   0  0  0  0  0  0
   -2.0860   -5.1740    2.0350 C   0  0  0  0  0  0
   -2.3170   -6.0530    1.4280 H   0  0  0  0  0  0
   -2.9810   -4.5460    2.0900 H   0  0  0  0  0  0
   -1.7840   -5.5090    3.0320 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 38  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  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  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
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 42 43  2  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
837

> <s_m_entry_name>
CamMedNP_druglike.847

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   306.401

> <r_qp_dipole>
     5.424

> <r_qp_SASA>
   615.045

> <r_qp_FOSA>
   444.002

> <r_qp_FISA>
    93.820

> <r_qp_PISA>
    77.223

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1090.315

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0269800

> <r_qp_ACxDN^.5/SA>
   0.0092680

> <r_qp_glob>
   0.8329640

> <r_qp_QPpolrz>
    33.723

> <r_qp_QPlogPC16>
     9.766

> <r_qp_QPlogPoct>
    15.352

> <r_qp_QPlogPw>
     7.898

> <r_qp_QPlogPo/w>
     3.185

> <r_qp_QPlogS>
    -4.273

> <r_qp_CIQPlogS>
    -3.352

> <r_qp_QPlogHERG>
    -4.603

> <r_qp_QPPCaco>
  1277.055

> <r_qp_QPlogBB>
    -0.760

> <r_qp_QPPMDCK>
   644.392

> <r_qp_QPlogKp>
    -2.304

> <r_qp_IP(eV)>
     9.324

> <r_qp_EA(eV)>
     0.404

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.178

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.028

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.081065

$$$$
UB_MBA_58
                    3D
 Structure written by MMmdl.
 48 48  0  0  1  0            999 V2000
    2.7980   -0.9760    1.6390 C   0  0  0  0  0  0
    3.6430   -0.3060    1.7760 H   0  0  0  0  0  0
    1.5640   -0.4730    1.7180 C   0  0  0  0  0  0
    1.3810    0.5760    1.9160 H   0  0  0  0  0  0
    0.3700   -1.3220    1.4960 C   0  0  0  0  0  0
   -0.7330   -0.8040    1.6300 O   0  0  0  0  0  0
    0.5670   -2.7680    1.0280 C   0  0  1  0  0  0
    0.5910   -2.7710   -0.5260 C   0  0  0  0  0  0
   -0.7090   -2.3930   -1.1960 C   0  0  0  0  0  0
   -1.4760   -3.1670   -1.1610 H   0  0  0  0  0  0
   -1.0040   -1.2540   -1.8560 C   0  0  0  0  0  0
   -2.3740   -1.0830   -2.4910 C   0  0  0  0  0  0
   -2.5370   -1.7870   -3.8460 C   0  0  0  0  0  0
   -3.5890   -1.7350   -4.1470 H   0  0  0  0  0  0
   -2.3240   -2.8590   -3.7390 H   0  0  0  0  0  0
   -1.6430   -1.2390   -4.9250 C   0  0  0  0  0  0
   -0.6240   -1.6250   -4.8920 H   0  0  0  0  0  0
   -1.9660   -0.3710   -5.9020 C   0  0  0  0  0  0
   -0.9430    0.0470   -6.9250 C   0  0  0  0  0  0
    0.0250   -0.4410   -6.7700 H   0  0  0  0  0  0
   -0.7790    1.1290   -6.8780 H   0  0  0  0  0  0
   -1.2870   -0.2100   -7.9320 H   0  0  0  0  0  0
   -3.3160    0.2690   -6.0770 C   0  0  0  0  0  0
   -4.0050    0.0580   -5.2570 H   0  0  0  0  0  0
   -3.7790   -0.0780   -7.0060 H   0  0  0  0  0  0
   -3.2110    1.3580   -6.1310 H   0  0  0  0  0  0
   -2.6100   -0.0160   -2.5940 H   0  0  0  0  0  0
   -3.1330   -1.4810   -1.8040 H   0  0  0  0  0  0
   -0.0880   -0.0680   -1.9920 C   0  0  0  0  0  0
    0.8510   -0.1750   -1.4460 H   0  0  0  0  0  0
   -0.5780    0.8300   -1.6000 H   0  0  0  0  0  0
    0.1620    0.1070   -3.0420 H   0  0  0  0  0  0
    0.8600   -3.7720   -0.8900 H   0  0  0  0  0  0
    1.3870   -2.1200   -0.8950 H   0  0  0  0  0  0
    1.8930   -3.3200    1.6180 C   0  0  0  0  0  0
    2.0940   -4.3160    1.2010 H   0  0  0  0  0  0
    1.7660   -3.4590    2.7020 H   0  0  0  0  0  0
    3.1080   -2.4190    1.4060 C   0  0  1  0  0  0
    3.5960   -2.5780    0.0830 O   0  0  0  0  0  0
    4.3520   -1.9770   -0.0320 H   0  0  0  0  0  0
    3.9040   -2.7380    2.0890 H   0  0  0  0  0  0
   -0.5170   -3.6790    1.6080 C   0  0  0  0  0  0
   -1.0480   -3.5140    2.7010 O   0  0  0  0  0  0
   -0.7320   -4.7680    0.8140 O   0  0  0  0  0  0
   -1.7020   -5.6900    1.3160 C   0  0  0  0  0  0
   -1.8160   -6.4930    0.5820 H   0  0  0  0  0  0
   -2.6700   -5.1960    1.4430 H   0  0  0  0  0  0
   -1.3610   -6.1270    2.2590 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 38  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  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  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
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 42 43  2  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
838

> <s_m_entry_name>
CamMedNP_druglike.848

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   306.401

> <r_qp_dipole>
     5.433

> <r_qp_SASA>
   614.918

> <r_qp_FOSA>
   443.989

> <r_qp_FISA>
    93.768

> <r_qp_PISA>
    77.162

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1090.147

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0270790

> <r_qp_ACxDN^.5/SA>
   0.0092690

> <r_qp_glob>
   0.8330500

> <r_qp_QPpolrz>
    33.716

> <r_qp_QPlogPC16>
     9.764

> <r_qp_QPlogPoct>
    15.350

> <r_qp_QPlogPw>
     7.897

> <r_qp_QPlogPo/w>
     3.184

> <r_qp_QPlogS>
    -4.271

> <r_qp_CIQPlogS>
    -3.352

> <r_qp_QPlogHERG>
    -4.601

> <r_qp_QPPCaco>
  1278.504

> <r_qp_QPlogBB>
    -0.759

> <r_qp_QPPMDCK>
   645.182

> <r_qp_QPlogKp>
    -2.304

> <r_qp_IP(eV)>
     9.322

> <r_qp_EA(eV)>
     0.397

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.178

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.030

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.081616

$$$$
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>
839

> <s_m_entry_name>
CamMedNP_druglike.849

> <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

$$$$
KN_UB_003
                    3D
 Structure written by MMmdl.
 41 42  0  0  1  0            999 V2000
    1.6420    0.5250   -0.8340 C   0  0  2  0  0  0
    0.5110    1.4230   -0.8380 O   0  0  0  0  0  0
   -0.6020    0.7000   -1.4730 O   0  0  0  0  0  0
   -1.1100   -0.2200   -0.4980 C   0  0  2  0  0  0
   -0.0290   -1.2790   -0.2000 C   0  0  0  0  0  0
    1.2850   -0.5760    0.2000 C   0  0  1  0  0  0
   -2.3990   -0.8410   -1.0190 C   0  0  0  0  0  0
   -2.3860   -1.2940   -2.4560 C   0  0  0  0  0  0
   -3.2490   -1.9110   -2.7190 H   0  0  0  0  0  0
   -1.5000   -1.9020   -2.6650 H   0  0  0  0  0  0
   -2.3750   -0.4300   -3.1280 H   0  0  0  0  0  0
   -3.4720   -0.9520   -0.2060 C   0  0  0  0  0  0
   -4.8300   -1.4840   -0.5360 C   0  0  0  0  0  0
   -5.0350   -1.5070   -1.6080 H   0  0  0  0  0  0
   -5.7890   -0.6300    0.0730 O   0  0  0  0  0  0
   -6.6660   -0.9820   -0.1560 H   0  0  0  0  0  0
   -4.9480   -2.4880   -0.1180 H   0  0  0  0  0  0
   -3.3790   -0.6090    0.8240 H   0  0  0  0  0  0
   -1.3200    0.3520    0.4160 H   0  0  0  0  0  0
    0.1460   -1.9060   -1.0800 H   0  0  0  0  0  0
    1.0140   -0.0260    1.1200 H   0  0  0  0  0  0
    2.8960   -2.5160   -0.4490 C   0  0  0  0  0  0
    3.6470   -3.2070   -0.0450 H   0  0  0  0  0  0
    3.3630   -2.0500   -1.3170 H   0  0  0  0  0  0
    2.0530   -3.1240   -0.7920 H   0  0  0  0  0  0
    2.0900   -2.2780    1.8930 C   0  0  0  0  0  0
    1.7920   -1.5990    2.7000 H   0  0  0  0  0  0
    2.9340   -2.8680    2.2700 H   0  0  0  0  0  0
    1.2680   -2.9760    1.7110 H   0  0  0  0  0  0
   -0.3810   -1.9380    0.6010 H   0  0  0  0  0  0
    2.4720   -1.4940    0.6150 C   0  0  0  0  0  0
    3.6980   -0.6260    0.9610 C   0  0  0  0  0  0
    4.6520   -1.0610    1.5980 O   0  0  0  0  0  0
    3.7620    0.7770    0.4850 C   0  0  0  0  0  0
    4.6180    1.3560    0.8120 H   0  0  0  0  0  0
    2.8360    1.2910   -0.3300 C   0  0  0  0  0  0
    2.9460    2.3170   -0.6750 H   0  0  0  0  0  0
    1.9370    0.0900   -2.2780 C   0  0  0  0  0  0
    1.2270   -0.6590   -2.6410 H   0  0  0  0  0  0
    2.9440   -0.3140   -2.4040 H   0  0  0  0  0  0
    1.8490    0.9460   -2.9600 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 30  1  0  0  0
  6 21  1  0  0  0
  6 31  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
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 17  1  0  0  0
 15 16  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 22 31  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 26 31  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
M  END
> <s_m_entry_id>
840

> <s_m_entry_name>
CamMedNP_druglike.850

> <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>
   266.336

> <r_qp_dipole>
     5.187

> <r_qp_SASA>
   510.171

> <r_qp_FOSA>
   313.357

> <r_qp_FISA>
   119.824

> <r_qp_PISA>
    76.990

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   896.930

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.150

> <r_qp_dip^2/V>
   0.0300000

> <r_qp_ACxDN^.5/SA>
   0.0120550

> <r_qp_glob>
   0.8816340

> <r_qp_QPpolrz>
    28.550

> <r_qp_QPlogPC16>
     8.261

> <r_qp_QPlogPoct>
    14.191

> <r_qp_QPlogPw>
     9.146

> <r_qp_QPlogPo/w>
     1.647

> <r_qp_QPlogS>
    -2.980

> <r_qp_CIQPlogS>
    -2.512

> <r_qp_QPlogHERG>
    -3.814

> <r_qp_QPPCaco>
   723.782

> <r_qp_QPlogBB>
    -0.645

> <r_qp_QPPMDCK>
   348.821

> <r_qp_QPlogKp>
    -3.169

> <r_qp_IP(eV)>
     9.922

> <r_qp_EA(eV)>
     0.367

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.213

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.773

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.902

> <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>
5

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.189241

$$$$
LBS_UY_118
                    3D
 Structure written by MMmdl.
 39 42  0  0  1  0            999 V2000
    1.4160    0.4540   -0.5580 C   0  0  0  0  0  0
    0.2260    0.9730   -1.0750 C   0  0  0  0  0  0
    0.2260    1.9200   -1.6130 H   0  0  0  0  0  0
   -0.9790    0.2860   -0.8980 C   0  0  0  0  0  0
   -2.0720    0.9010   -1.4440 O   0  0  0  0  0  0
   -3.3240    0.2400   -1.3000 C   0  0  0  0  0  0
   -4.0850    0.8560   -1.7890 H   0  0  0  0  0  0
   -3.6010    0.1460   -0.2440 H   0  0  0  0  0  0
   -3.3150   -0.7360   -1.7960 H   0  0  0  0  0  0
   -0.9800   -0.9270   -0.2050 C   0  0  0  0  0  0
   -1.8910   -1.4950   -0.0460 H   0  0  0  0  0  0
    0.2150   -1.4530    0.2990 C   0  0  0  0  0  0
    0.1980   -2.4090    0.8210 H   0  0  0  0  0  0
    1.4180   -0.7630    0.1220 C   0  0  0  0  0  0
    2.6780   -1.3690    0.5930 C   0  0  0  0  0  0
    2.6920   -2.4920    1.0840 O   0  0  0  0  0  0
    3.9070   -0.5650    0.4040 C   0  0  0  0  0  0
    3.7590    0.9420    0.3360 C   0  0  2  0  0  0
    3.2410    1.3650    1.6000 O   0  0  0  0  0  0
    3.9740    1.7530    2.1080 H   0  0  0  0  0  0
    2.6800    1.2010   -0.7350 C   0  0  0  0  0  0
    2.7860    1.9650   -1.6880 O   0  0  0  0  0  0
    5.0750   -1.2160    0.2700 C   0  0  0  0  0  0
    5.1520   -2.2980    0.3180 H   0  0  0  0  0  0
    6.2540   -0.4310    0.0260 C   0  0  0  0  0  0
    6.2250    1.0160   -0.0790 C   0  0  0  0  0  0
    7.6270    1.4970   -0.3360 C   0  0  0  0  0  0
    7.9740    2.1550    0.4690 H   0  0  0  0  0  0
    7.6920    2.0390   -1.2860 H   0  0  0  0  0  0
    8.4750    0.2190   -0.3840 C   0  0  0  0  0  0
    8.9590    0.1040   -1.3600 H   0  0  0  0  0  0
    9.2510    0.2310    0.3880 H   0  0  0  0  0  0
    5.0710    1.6970    0.0620 C   0  0  0  0  0  0
    5.0230    3.2020    0.0060 C   0  0  0  0  0  0
    4.4950    3.6080    0.8740 H   0  0  0  0  0  0
    4.5180    3.5480   -0.9000 H   0  0  0  0  0  0
    6.0220    3.6490    0.0070 H   0  0  0  0  0  0
    7.4990   -0.8890   -0.1410 C   0  0  0  0  0  0
    7.7870   -1.9300   -0.1110 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  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 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  2  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
 18 21  1  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 38  2  0  0  0
 26 27  1  0  0  0
 26 33  2  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
 30 38  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
841

> <s_m_entry_name>
CamMedNP_druglike.852

> <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>
   308.333

> <r_qp_dipole>
     2.183

> <r_qp_SASA>
   530.822

> <r_qp_FOSA>
   252.932

> <r_qp_FISA>
   102.934

> <r_qp_PISA>
   174.955

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   937.609

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0050840

> <r_qp_ACxDN^.5/SA>
   0.0103610

> <r_qp_glob>
   0.8727650

> <r_qp_QPpolrz>
    31.756

> <r_qp_QPlogPC16>
     9.179

> <r_qp_QPlogPoct>
    14.714

> <r_qp_QPlogPw>
     9.328

> <r_qp_QPlogPo/w>
     2.386

> <r_qp_QPlogS>
    -3.705

> <r_qp_CIQPlogS>
    -4.126

> <r_qp_QPlogHERG>
    -4.425

> <r_qp_QPPCaco>
  1046.580

> <r_qp_QPlogBB>
    -0.458

> <r_qp_QPPMDCK>
   519.663

> <r_qp_QPlogKp>
    -2.608

> <r_qp_IP(eV)>
     8.957

> <r_qp_EA(eV)>
     0.936

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.048

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.963

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.465

> <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>
3

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.149893

$$$$
SE_UB_009_11A
                    3D
 Structure written by MMmdl.
 38 39  0  0  1  0            999 V2000
    1.4040    0.8270    0.3720 C   0  0  1  0  0  0
    2.0350    1.2510    1.1650 H   0  0  0  0  0  0
    0.0490    1.6290    0.3320 C   0  0  0  0  0  0
    0.2690    3.0670   -0.1930 C   0  0  0  0  0  0
    0.5410    3.0820   -1.2540 H   0  0  0  0  0  0
    1.0540    3.5770    0.3760 H   0  0  0  0  0  0
   -0.6430    3.6700   -0.1110 H   0  0  0  0  0  0
   -0.6090    1.7590    1.7200 C   0  0  0  0  0  0
   -1.3460    2.5720    1.7360 H   0  0  0  0  0  0
    0.1320    1.9760    2.4960 H   0  0  0  0  0  0
   -1.1720    0.8660    2.0020 H   0  0  0  0  0  0
   -0.9540    0.9080   -0.5840 C   0  0  0  0  0  0
   -1.8530    1.5000   -1.1740 O   0  0  0  0  0  0
   -0.8840   -0.5670   -0.7120 C   0  0  0  0  0  0
   -1.6680   -1.0360   -1.2960 H   0  0  0  0  0  0
    0.0830   -1.2820   -0.1300 C   0  0  0  0  0  0
    0.0780   -2.3640   -0.2410 H   0  0  0  0  0  0
    1.2120   -0.6940    0.6760 C   0  0  2  0  0  0
    0.9710   -0.9910    2.1650 C   0  0  0  0  0  0
    1.1300   -2.0570    2.3780 H   0  0  0  0  0  0
   -0.0360   -0.7540    2.5080 H   0  0  0  0  0  0
    1.6890   -0.4490    2.7920 H   0  0  0  0  0  0
    2.4410   -1.4010    0.4140 O   0  0  0  0  0  0
    2.7640   -1.2750   -1.0030 O   0  0  0  0  0  0
    3.3260    0.0260   -1.1840 C   0  0  2  0  0  0
    3.6210    0.0880   -2.2390 H   0  0  0  0  0  0
    4.5410    0.2420   -0.3180 C   0  0  0  0  0  0
    4.4120    0.1130    0.7530 H   0  0  0  0  0  0
    5.7510    0.5800   -0.7930 C   0  0  0  0  0  0
    5.8980    0.7140   -1.8620 H   0  0  0  0  0  0
    6.9570    0.7910    0.0600 C   0  0  0  0  0  0
    7.7190    0.0440   -0.1810 H   0  0  0  0  0  0
    6.7260    0.7340    1.1280 H   0  0  0  0  0  0
    7.4760    2.0800   -0.2280 O   0  0  0  0  0  0
    8.2710    2.1910    0.3210 H   0  0  0  0  0  0
    2.2060    1.0370   -0.9510 C   0  0  0  0  0  0
    1.5140    0.9460   -1.7990 H   0  0  0  0  0  0
    2.6190    2.0530   -0.9880 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 18  1  0  0  0
  1 36  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 12  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  1  0  0  0
  8 11  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
 16 18  1  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
 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 36  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 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
 36 37  1  0  0  0
 36 38  1  0  0  0
M  END
> <s_m_entry_id>
842

> <s_m_entry_name>
CamMedNP_druglike.853

> <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>
   252.310

> <r_qp_dipole>
     5.085

> <r_qp_SASA>
   493.135

> <r_qp_FOSA>
   296.362

> <r_qp_FISA>
   122.121

> <r_qp_PISA>
    74.651

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   852.234

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     6.150

> <r_qp_dip^2/V>
   0.0303460

> <r_qp_ACxDN^.5/SA>
   0.0124710

> <r_qp_glob>
   0.8815330

> <r_qp_QPpolrz>
    26.739

> <r_qp_QPlogPC16>
     7.826

> <r_qp_QPlogPoct>
    13.557

> <r_qp_QPlogPw>
     9.105

> <r_qp_QPlogPo/w>
     1.356

> <r_qp_QPlogS>
    -2.699

> <r_qp_CIQPlogS>
    -2.246

> <r_qp_QPlogHERG>
    -3.805

> <r_qp_QPPCaco>
   688.375

> <r_qp_QPlogBB>
    -0.665

> <r_qp_QPPMDCK>
   330.414

> <r_qp_QPlogKp>
    -3.219

> <r_qp_IP(eV)>
    10.283

> <r_qp_EA(eV)>
     0.262

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.324

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.674

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.490

> <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>
5

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
0.304898

$$$$
JDW_UD_017
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.2990    0.7060   -0.2940 C   0  0  2  0  0  0
    0.0000    1.5000    0.1500 C   0  0  0  0  0  0
   -1.2990    0.7500   -0.1500 C   0  0  0  0  0  0
   -1.2990   -0.7500    0.1500 C   0  0  0  0  0  0
    0.0000   -1.5000   -0.1500 C   0  0  1  0  0  0
    1.2990   -0.7060    0.2940 C   0  0  1  0  0  0
    0.0000    2.5260   -0.5140 O   0  0  0  0  0  0
   -1.5190    0.8770   -1.2100 H   0  0  0  0  0  0
   -2.0910    1.2070    0.4430 H   0  0  0  0  0  0
   -2.0910   -1.2070   -0.4430 H   0  0  0  0  0  0
   -1.5190   -0.8770    1.2100 H   0  0  0  0  0  0
    0.0000   -1.7540   -1.2100 H   0  0  0  0  0  0
    0.0000   -2.7660    0.6700 C   0  0  0  0  0  0
    0.9190   -3.3250    0.4760 H   0  0  0  0  0  0
   -0.8630   -3.3770    0.3960 H   0  0  0  0  0  0
   -0.0550   -2.5120    1.7320 H   0  0  0  0  0  0
    2.5980   -1.5000    0.1470 C   0  0  0  0  0  0
    3.8970   -0.6350    0.4270 C   0  0  0  0  0  0
    3.8970    0.6350   -0.4270 C   0  0  0  0  0  0
    2.5980    1.5000   -0.1470 C   0  0  0  0  0  0
    1.2560    0.5690   -1.3750 H   0  0  0  0  0  0
    1.2400   -0.5160    1.7890 C   0  0  0  0  0  0
    0.3420    0.0500    2.0490 H   0  0  0  0  0  0
    2.1250    0.0330    2.1220 H   0  0  0  0  0  0
    1.2100   -1.4920    2.2800 H   0  0  0  0  0  0
    2.5980   -1.9570   -0.8430 H   0  0  0  0  0  0
    2.5980   -2.2810    0.9080 H   0  0  0  0  0  0
    2.5980    2.2810   -0.9080 H   0  0  0  0  0  0
    2.5980    1.9570    0.8430 H   0  0  0  0  0  0
    5.3240   -1.1780    0.3280 C   0  0  0  0  0  0
    6.2050   -0.0580   -0.1380 C   0  0  0  0  0  0
    5.3240    1.1780   -0.3280 O   0  0  0  0  0  0
    7.2700   -0.1130   -0.3100 H   0  0  0  0  0  0
    5.7210   -2.4470    0.6120 C   0  0  0  0  0  0
    5.6500   -3.4100   -0.1290 O   0  0  0  0  0  0
    6.2240   -2.5320    1.8550 O   0  0  0  0  0  0
    6.4800   -3.4710    1.9690 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3  9  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 12  1  0  0  0
  5 13  1  0  0  0
  6 17  1  0  0  0
  6 22  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 26  1  0  0  0
 17 27  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 28  1  0  0  0
 20 29  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
843

> <s_m_entry_name>
CamMedNP_druglike.854

> <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>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   262.305

> <r_qp_dipole>
     3.425

> <r_qp_SASA>
   457.317

> <r_qp_FOSA>
   251.851

> <r_qp_FISA>
   141.231

> <r_qp_PISA>
    64.236

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   815.497

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0143870

> <r_qp_ACxDN^.5/SA>
   0.0098400

> <r_qp_glob>
   0.9230590

> <r_qp_QPpolrz>
    26.454

> <r_qp_QPlogPC16>
     7.811

> <r_qp_QPlogPoct>
    12.591

> <r_qp_QPlogPw>
     7.894

> <r_qp_QPlogPo/w>
     2.174

> <r_qp_QPlogS>
    -2.946

> <r_qp_CIQPlogS>
    -3.097

> <r_qp_QPlogHERG>
    -1.276

> <r_qp_QPPCaco>
   114.871

> <r_qp_QPlogBB>
    -0.602

> <r_qp_QPPMDCK>
    60.672

> <r_qp_QPlogKp>
    -3.800

> <r_qp_IP(eV)>
     9.088

> <r_qp_EA(eV)>
     1.059

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.180

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.548

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.716

> <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>
7

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.047028

$$$$
ZTF_UY_048_1
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    1.4720    0.7870   -0.1900 C   0  0  2  0  0  0
    1.1370    0.4580   -1.1870 H   0  0  0  0  0  0
    0.3120    1.5940    0.3770 C   0  0  0  0  0  0
    0.3850    2.8010    0.6030 O   0  0  0  0  0  0
   -0.9850    0.8410    0.5530 C   0  0  0  0  0  0
   -1.3850    0.6180   -0.4420 H   0  0  0  0  0  0
   -1.7060    1.4820    1.0690 H   0  0  0  0  0  0
   -0.7670   -0.4380    1.3480 C   0  0  0  0  0  0
   -1.7000   -1.0140    1.3440 H   0  0  0  0  0  0
   -0.5670   -0.1870    2.3960 H   0  0  0  0  0  0
    0.3790   -1.3020    0.7820 C   0  0  2  0  0  0
    0.0890   -1.5890   -0.2390 H   0  0  0  0  0  0
    0.4710   -2.6040    1.5880 C   0  0  0  0  0  0
    1.2430   -3.2710    1.1940 H   0  0  0  0  0  0
   -0.4790   -3.1490    1.5380 H   0  0  0  0  0  0
    0.6820   -2.4180    2.6450 H   0  0  0  0  0  0
    1.7310   -0.5050    0.6800 C   0  0  2  0  0  0
    2.2600   -0.1170    2.0860 C   0  0  0  0  0  0
    1.5620    0.5310    2.6260 H   0  0  0  0  0  0
    3.2140    0.4180    2.0360 H   0  0  0  0  0  0
    2.4380   -1.0020    2.7050 H   0  0  0  0  0  0
    2.8190   -1.4000   -0.0280 C   0  0  0  0  0  0
    2.3610   -1.9470   -0.8620 H   0  0  0  0  0  0
    3.2140   -2.1440    0.6730 H   0  0  0  0  0  0
    3.9440   -0.5890   -0.5830 C   0  0  0  0  0  0
    3.8580    0.7740   -0.7490 C   0  0  0  0  0  0
    2.7270    1.6640   -0.4060 C   0  0  0  0  0  0
    2.5470    2.3850   -1.2110 H   0  0  0  0  0  0
    2.9700    2.2390    0.4950 H   0  0  0  0  0  0
    5.2370   -0.9610   -1.0550 C   0  0  0  0  0  0
    5.8270    0.2250   -1.4580 C   0  0  0  0  0  0
    6.7930    0.4670   -1.8810 H   0  0  0  0  0  0
    4.9930    1.2840   -1.2740 O   0  0  0  0  0  0
    5.8370   -2.2730   -1.1200 C   0  0  0  0  0  0
    5.2990   -3.3140   -0.7700 O   0  0  0  0  0  0
    7.0970   -2.2910   -1.6170 O   0  0  0  0  0  0
    7.3570   -3.2350   -1.5950 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 17  1  0  0  0
  1 27  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 17  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 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
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
844

> <s_m_entry_name>
CamMedNP_druglike.855

> <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>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   262.305

> <r_qp_dipole>
     2.144

> <r_qp_SASA>
   447.052

> <r_qp_FOSA>
   253.087

> <r_qp_FISA>
   139.753

> <r_qp_PISA>
    54.213

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   805.303

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0057100

> <r_qp_ACxDN^.5/SA>
   0.0100660

> <r_qp_glob>
   0.9363670

> <r_qp_QPpolrz>
    25.950

> <r_qp_QPlogPC16>
     7.736

> <r_qp_QPlogPoct>
    12.301

> <r_qp_QPlogPw>
     7.791

> <r_qp_QPlogPo/w>
     2.116

> <r_qp_QPlogS>
    -2.774

> <r_qp_CIQPlogS>
    -3.097

> <r_qp_QPlogHERG>
    -1.013

> <r_qp_QPPCaco>
   118.638

> <r_qp_QPlogBB>
    -0.559

> <r_qp_QPPMDCK>
    62.825

> <r_qp_QPlogKp>
    -3.808

> <r_qp_IP(eV)>
     9.350

> <r_qp_EA(eV)>
     0.216

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.200

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.460

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.068

> <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>
7

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.068583

$$$$
BNG_UY_119
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    0.9860    0.7020    0.2570 C   0  0  0  0  0  0
    2.0830    1.5190    0.3890 O   0  0  0  0  0  0
    3.3010    0.8960    0.7840 C   0  0  0  0  0  0
    4.0690    1.6730    0.8440 H   0  0  0  0  0  0
    3.6270    0.1610    0.0410 H   0  0  0  0  0  0
    3.2080    0.4420    1.7770 H   0  0  0  0  0  0
   -0.1900    1.3720   -0.1360 C   0  0  0  0  0  0
   -0.0920    2.7260   -0.3320 O   0  0  0  0  0  0
    0.8420    2.9440   -0.1420 H   0  0  0  0  0  0
   -1.3920    0.6810   -0.3140 C   0  0  0  0  0  0
   -2.6120    1.1710   -0.6880 O   0  0  0  0  0  0
   -2.7290    2.5630   -0.9460 C   0  0  0  0  0  0
   -3.7670    2.7590   -1.2300 H   0  0  0  0  0  0
   -2.1010    2.8660   -1.7900 H   0  0  0  0  0  0
   -2.5230    3.1530   -0.0460 H   0  0  0  0  0  0
   -1.4030   -0.7020   -0.0920 C   0  0  0  0  0  0
   -2.3350   -1.2470   -0.2280 H   0  0  0  0  0  0
   -0.2390   -1.3690    0.2970 C   0  0  0  0  0  0
    0.9590   -0.6740    0.4740 C   0  0  0  0  0  0
    1.8450   -1.2230    0.7770 H   0  0  0  0  0  0
   -0.2890   -2.8190    0.5210 C   0  0  0  0  0  0
   -1.2620   -3.3150    0.3660 H   0  0  0  0  0  0
    0.7010   -3.4560    0.8630 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 10  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 10 16  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
 16 17  1  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
 21 22  1  0  0  0
 21 23  2  0  0  0
M  END
> <s_m_entry_id>
845

> <s_m_entry_name>
CamMedNP_druglike.856

> <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>
   182.176

> <r_qp_dipole>
     2.148

> <r_qp_SASA>
   387.606

> <r_qp_FOSA>
   198.794

> <r_qp_FISA>
   112.203

> <r_qp_PISA>
    76.609

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   618.228

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0074630

> <r_qp_ACxDN^.5/SA>
   0.0109650

> <r_qp_glob>
   0.9054700

> <r_qp_QPpolrz>
    16.751

> <r_qp_QPlogPC16>
     5.569

> <r_qp_QPlogPoct>
     8.660

> <r_qp_QPlogPw>
     6.705

> <r_qp_QPlogPo/w>
     0.507

> <r_qp_QPlogS>
    -1.346

> <r_qp_CIQPlogS>
    -1.696

> <r_qp_QPlogHERG>
    -3.427

> <r_qp_QPPCaco>
   854.835

> <r_qp_QPlogBB>
    -0.590

> <r_qp_QPPMDCK>
   417.564

> <r_qp_QPlogKp>
    -2.933

> <r_qp_IP(eV)>
     9.087

> <r_qp_EA(eV)>
     0.528

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.603

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.389

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.675

> <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>
8.845935

$$$$
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>
846

> <s_m_entry_name>
CamMedNP_druglike.857

> <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>
847

> <s_m_entry_name>
CamMedNP_druglike.858

> <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

$$$$
PTA_UDS_300_1
                    3D
 Structure written by MMmdl.
 51 51  0  0  1  0            999 V2000
    1.4190    0.6270    0.0310 C   0  0  2  0  0  0
    2.3700    1.0510    1.1960 C   0  0  0  0  0  0
    3.8240    0.6900    1.0610 C   0  0  0  0  0  0
    4.0260   -0.3790    1.1270 H   0  0  0  0  0  0
    4.8790    1.5180    0.9160 C   0  0  0  0  0  0
    6.2810    0.9410    0.8240 C   0  0  0  0  0  0
    7.0920    1.1840    2.1000 C   0  0  0  0  0  0
    8.4390    0.5160    2.0320 C   0  0  0  0  0  0
    8.4160   -0.5530    2.2400 H   0  0  0  0  0  0
    9.6280    1.0930    1.7700 C   0  0  0  0  0  0
   10.8950    0.2780    1.7810 C   0  0  0  0  0  0
   11.5970    0.6810    2.5190 H   0  0  0  0  0  0
   11.3720    0.3050    0.7960 H   0  0  0  0  0  0
   10.7130   -0.7720    2.0340 H   0  0  0  0  0  0
    9.8260    2.5460    1.4380 C   0  0  0  0  0  0
    8.8900    3.0910    1.2960 H   0  0  0  0  0  0
   10.3930    2.6440    0.5060 H   0  0  0  0  0  0
   10.3890    3.0410    2.2360 H   0  0  0  0  0  0
    6.5570    0.7720    2.9660 H   0  0  0  0  0  0
    7.1900    2.2560    2.3000 H   0  0  0  0  0  0
    6.7940    1.3790   -0.0420 H   0  0  0  0  0  0
    6.2350   -0.1380    0.6230 H   0  0  0  0  0  0
    4.7940    3.0140    0.7870 C   0  0  0  0  0  0
    3.7770    3.3780    0.6240 H   0  0  0  0  0  0
    5.3860    3.3530   -0.0700 H   0  0  0  0  0  0
    5.1840    3.4970    1.6880 H   0  0  0  0  0  0
    2.0190    0.5840    2.1280 H   0  0  0  0  0  0
    2.2640    2.1280    1.3690 H   0  0  0  0  0  0
    1.9520    1.0970   -1.3470 C   0  0  0  0  0  0
    2.4210    2.0850   -1.2580 H   0  0  0  0  0  0
    1.1360    1.2480   -2.0630 H   0  0  0  0  0  0
    0.0530    1.3080    0.3300 C   0  0  0  0  0  0
    0.1450    2.4010    0.2570 H   0  0  0  0  0  0
   -0.2300    1.1160    1.3760 H   0  0  0  0  0  0
   -1.0930    0.8480   -0.5740 C   0  0  2  0  0  0
   -1.0310    1.3240   -1.5580 H   0  0  0  0  0  0
   -2.3110    1.2660    0.0280 O   0  0  0  0  0  0
   -3.0340    1.0620   -0.5900 H   0  0  0  0  0  0
   -1.1160   -0.6380   -0.7300 C   0  0  0  0  0  0
   -2.0270   -1.0860   -1.1190 H   0  0  0  0  0  0
   -0.0960   -1.4400   -0.4180 C   0  0  0  0  0  0
   -0.1580   -2.5170   -0.5260 H   0  0  0  0  0  0
    1.1930   -0.8970    0.0700 C   0  0  0  0  0  0
    2.0520   -1.6940    0.4330 O   0  0  0  0  0  0
    2.9360    0.1770   -2.0400 C   0  0  0  0  0  0
    4.1400    0.3770   -2.1160 O   0  0  0  0  0  0
    2.2760   -0.8710   -2.6100 O   0  0  0  0  0  0
    3.1250   -1.8130   -3.2670 C   0  0  0  0  0  0
    2.4990   -2.6240   -3.6490 H   0  0  0  0  0  0
    3.8470   -2.2350   -2.5620 H   0  0  0  0  0  0
    3.6370   -1.3410   -4.1110 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 32  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 20  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  1  0  0  0
 15 18  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 45  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 39  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  2  0  0  0
 45 46  2  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
M  END
> <s_m_entry_id>
848

> <s_m_entry_name>
CamMedNP_druglike.859

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   320.428

> <r_qp_dipole>
     5.416

> <r_qp_SASA>
   625.965

> <r_qp_FOSA>
   446.002

> <r_qp_FISA>
    99.006

> <r_qp_PISA>
    80.957

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.137

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0259070

> <r_qp_ACxDN^.5/SA>
   0.0091060

> <r_qp_glob>
   0.8392300

> <r_qp_QPpolrz>
    34.790

> <r_qp_QPlogPC16>
    10.232

> <r_qp_QPlogPoct>
    15.745

> <r_qp_QPlogPw>
     7.764

> <r_qp_QPlogPo/w>
     3.419

> <r_qp_QPlogS>
    -4.301

> <r_qp_CIQPlogS>
    -3.630

> <r_qp_QPlogHERG>
    -4.519

> <r_qp_QPPCaco>
  1140.317

> <r_qp_QPlogBB>
    -0.856

> <r_qp_QPPMDCK>
   570.149

> <r_qp_QPlogKp>
    -2.291

> <r_qp_IP(eV)>
     9.223

> <r_qp_EA(eV)>
     0.361

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.250

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.524

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.082012

$$$$
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>
849

> <s_m_entry_name>
CamMedNP_druglike.860

> <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>
850

> <s_m_entry_name>
CamMedNP_druglike.861

> <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

$$$$
BNG_UY_132
                    3D
 Structure written by MMmdl.
 25 25  0  0  1  0            999 V2000
    1.1850    0.6310   -0.5070 C   0  0  0  0  0  0
    2.2390    1.3860   -0.9400 O   0  0  0  0  0  0
    3.0300    0.8240   -1.0030 H   0  0  0  0  0  0
   -0.0390    1.2790   -0.3480 C   0  0  0  0  0  0
   -0.0860    2.3390   -0.5740 H   0  0  0  0  0  0
   -1.1520    0.5620    0.0900 C   0  0  0  0  0  0
   -2.4000    1.0930    0.2900 O   0  0  0  0  0  0
   -2.5550    2.4920    0.0890 C   0  0  0  0  0  0
   -3.5940    2.7480    0.3180 H   0  0  0  0  0  0
   -2.3670    2.7630   -0.9550 H   0  0  0  0  0  0
   -1.9140    3.0630    0.7690 H   0  0  0  0  0  0
   -1.0100   -0.8140    0.3480 C   0  0  0  0  0  0
   -2.0930   -1.5270    0.8170 O   0  0  0  0  0  0
   -2.8230   -2.0780   -0.2780 C   0  0  0  0  0  0
   -3.6680   -2.6380    0.1320 H   0  0  0  0  0  0
   -2.2070   -2.7740   -0.8590 H   0  0  0  0  0  0
   -3.2220   -1.2930   -0.9290 H   0  0  0  0  0  0
    0.2310   -1.4640    0.2080 C   0  0  0  0  0  0
    0.2510   -2.8000    0.5150 O   0  0  0  0  0  0
    1.5010   -3.4740    0.4450 C   0  0  0  0  0  0
    1.3390   -4.5120    0.7510 H   0  0  0  0  0  0
    2.2280   -3.0330    1.1340 H   0  0  0  0  0  0
    1.8840   -3.4860   -0.5810 H   0  0  0  0  0  0
    1.3330   -0.7280   -0.2320 C   0  0  0  0  0  0
    2.3030   -1.1920   -0.3640 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 24  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 12  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 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>
851

> <s_m_entry_name>
CamMedNP_druglike.862

> <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>
   184.191

> <r_qp_dipole>
     3.445

> <r_qp_SASA>
   389.074

> <r_qp_FOSA>
   267.351

> <r_qp_FISA>
    54.005

> <r_qp_PISA>
    67.719

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   631.610

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0187900

> <r_qp_ACxDN^.5/SA>
   0.0077110

> <r_qp_glob>
   0.9150220

> <r_qp_QPpolrz>
    17.201

> <r_qp_QPlogPC16>
     5.325

> <r_qp_QPlogPoct>
     8.017

> <r_qp_QPlogPw>
     5.021

> <r_qp_QPlogPo/w>
     1.673

> <r_qp_QPlogS>
    -1.930

> <r_qp_CIQPlogS>
    -2.146

> <r_qp_QPlogHERG>
    -3.230

> <r_qp_QPPCaco>
  3046.299

> <r_qp_QPlogBB>
    -0.108

> <r_qp_QPPMDCK>
  1649.115

> <r_qp_QPlogKp>
    -1.892

> <r_qp_IP(eV)>
     8.853

> <r_qp_EA(eV)>
    -0.260

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.371

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    45.789

> <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>
43.225759

$$$$
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>
852

> <s_m_entry_name>
CamMedNP_druglike.863

> <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

$$$$
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>
853

> <s_m_entry_name>
CamMedNP_druglike.864

> <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

$$$$
LBS_UY_210
                    3D
 Structure written by MMmdl.
 79 82  0  0  1  0            999 V2000
    1.4970    0.8640   -0.2650 C   0  0  1  0  0  0
    2.2020    1.2940   -1.5730 C   0  0  0  0  0  0
    3.2470    0.9950   -1.6180 H   0  0  0  0  0  0
    2.2040    2.3860   -1.6800 H   0  0  0  0  0  0
    1.7070    0.8960   -2.4650 H   0  0  0  0  0  0
    0.0390    1.3860   -0.4020 C   0  0  0  0  0  0
   -0.9700    0.5780   -0.8200 C   0  0  0  0  0  0
   -0.7810   -0.8820   -1.1590 C   0  0  0  0  0  0
   -1.2100   -1.1040   -2.1430 H   0  0  0  0  0  0
   -1.3470   -1.4730   -0.4270 H   0  0  0  0  0  0
    0.6650   -1.3750   -1.1440 C   0  0  0  0  0  0
    1.1270   -1.1920   -2.1200 H   0  0  0  0  0  0
    0.6450   -2.4630   -1.0240 H   0  0  0  0  0  0
    1.4610   -0.6920   -0.0210 C   0  0  1  0  0  0
    0.8550   -0.8170    0.8930 H   0  0  0  0  0  0
    2.8170   -1.4000    0.3250 C   0  0  0  0  0  0
    3.7480   -1.6600   -0.8680 C   0  0  0  0  0  0
    4.6010   -2.2800   -0.5640 H   0  0  0  0  0  0
    4.1850   -0.7490   -1.2770 H   0  0  0  0  0  0
    3.2380   -2.1920   -1.6770 H   0  0  0  0  0  0
    2.5150   -2.7770    0.9740 C   0  0  0  0  0  0
    1.8720   -2.6690    1.8540 H   0  0  0  0  0  0
    3.4340   -3.2740    1.3100 H   0  0  0  0  0  0
    2.0270   -3.4640    0.2770 H   0  0  0  0  0  0
    3.5860   -0.5640    1.3610 C   0  0  0  0  0  0
    4.2430   -1.0800    2.2680 O   0  0  0  0  0  0
    3.6230    0.9320    1.1720 C   0  0  0  0  0  0
    4.3030    1.1680    0.3480 H   0  0  0  0  0  0
    4.0460    1.3830    2.0770 H   0  0  0  0  0  0
    2.2290    1.4960    0.9460 C   0  0  0  0  0  0
    2.3280    2.5810    0.8180 H   0  0  0  0  0  0
    1.6330    1.3380    1.8550 H   0  0  0  0  0  0
   -0.2080    2.8630   -0.0670 C   0  0  0  0  0  0
    0.4440    3.4970   -0.6770 H   0  0  0  0  0  0
    0.0850    3.0240    0.9780 H   0  0  0  0  0  0
   -1.6520    3.3950   -0.1940 C   0  0  0  0  0  0
   -1.7840    3.8650   -1.1760 H   0  0  0  0  0  0
   -1.7880    4.2030    0.5330 H   0  0  0  0  0  0
   -2.6780    2.2740    0.0160 C   0  0  2  0  0  0
   -2.5730    1.7810    1.4960 C   0  0  0  0  0  0
   -3.3620    1.0690    1.7590 H   0  0  0  0  0  0
   -2.6580    2.6230    2.1910 H   0  0  0  0  0  0
   -1.6230    1.2880    1.7210 H   0  0  0  0  0  0
   -2.3680    1.1480   -1.0380 C   0  0  1  0  0  0
   -2.3790    1.6150   -2.5290 C   0  0  0  0  0  0
   -2.2430    0.7600   -3.2040 H   0  0  0  0  0  0
   -1.5710    2.3200   -2.7550 H   0  0  0  0  0  0
   -3.3180    2.0880   -2.8280 H   0  0  0  0  0  0
   -4.1650    2.6080   -0.3130 C   0  0  2  0  0  0
   -4.1910    3.1810   -1.2500 H   0  0  0  0  0  0
   -4.9910    3.4220    0.7170 C   0  0  2  0  0  0
   -4.9910    2.9010    1.6820 H   0  0  0  0  0  0
   -6.4610    3.6020    0.2740 C   0  0  0  0  0  0
   -7.3240    4.2790    1.3470 C   0  0  0  0  0  0
   -8.7550    4.3980    0.8980 C   0  0  0  0  0  0
   -8.9300    5.2030    0.1840 H   0  0  0  0  0  0
   -9.8050    3.6510    1.2900 C   0  0  0  0  0  0
  -11.1870    3.9340    0.7610 C   0  0  0  0  0  0
  -11.2040    4.7890    0.0770 H   0  0  0  0  0  0
  -11.8700    4.1560    1.5870 H   0  0  0  0  0  0
  -11.5700    3.0650    0.2160 H   0  0  0  0  0  0
   -9.7320    2.4900    2.2430 C   0  0  0  0  0  0
   -8.7110    2.2100    2.5100 H   0  0  0  0  0  0
  -10.1960    1.6050    1.7930 H   0  0  0  0  0  0
  -10.2700    2.7280    3.1670 H   0  0  0  0  0  0
   -6.9560    5.2920    1.5490 H   0  0  0  0  0  0
   -7.2410    3.7370    2.2940 H   0  0  0  0  0  0
   -4.7670    1.2000   -0.5930 C   0  0  0  0  0  0
   -5.4230    1.2410   -1.4700 H   0  0  0  0  0  0
   -5.3660    0.8310    0.2480 H   0  0  0  0  0  0
   -3.5900    0.2350   -0.8410 C   0  0  0  0  0  0
   -3.7880   -0.4130   -1.7030 H   0  0  0  0  0  0
   -3.4650   -0.4250    0.0250 H   0  0  0  0  0  0
   -4.3820    4.7960    0.8950 C   0  0  0  0  0  0
   -4.2250    5.6390    0.0270 O   0  0  0  0  0  0
   -4.0150    5.0350    2.1700 O   0  0  0  0  0  0
   -3.6520    5.9450    2.1640 H   0  0  0  0  0  0
   -6.5020    4.1880   -0.6540 H   0  0  0  0  0  0
   -6.9030    2.6240    0.0460 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 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  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 25  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
 21 23  1  0  0  0
 21 24  1  0  0  0
 25 26  2  0  0  0
 25 27  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
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 71  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 68  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 74  1  0  0  0
 53 54  1  0  0  0
 53 78  1  0  0  0
 53 79  1  0  0  0
 54 55  1  0  0  0
 54 66  1  0  0  0
 54 67  1  0  0  0
 55 56  1  0  0  0
 55 57  2  0  0  0
 57 58  1  0  0  0
 57 62  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 62 63  1  0  0  0
 62 64  1  0  0  0
 62 65  1  0  0  0
 68 69  1  0  0  0
 68 70  1  0  0  0
 68 71  1  0  0  0
 71 72  1  0  0  0
 71 73  1  0  0  0
 74 75  2  0  0  0
 74 76  1  0  0  0
 76 77  1  0  0  0
M  END
> <s_m_entry_id>
854

> <s_m_entry_name>
CamMedNP_druglike.865

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   454.692

> <r_qp_dipole>
     3.274

> <r_qp_SASA>
   751.277

> <r_qp_FOSA>
   638.001

> <r_qp_FISA>
   101.085

> <r_qp_PISA>
    12.191

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1484.716

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0072190

> <r_qp_ACxDN^.5/SA>
   0.0053240

> <r_qp_glob>
   0.8377750

> <r_qp_QPpolrz>
    50.170

> <r_qp_QPlogPC16>
    12.916

> <r_qp_QPlogPoct>
    20.094

> <r_qp_QPlogPw>
     6.599

> <r_qp_QPlogPo/w>
     6.800

> <r_qp_QPlogS>
    -7.676

> <r_qp_CIQPlogS>
    -6.995

> <r_qp_QPlogHERG>
    -2.408

> <r_qp_QPPCaco>
   276.003

> <r_qp_QPlogBB>
    -0.698

> <r_qp_QPPMDCK>
   156.488

> <r_qp_QPlogKp>
    -2.859

> <r_qp_IP(eV)>
     9.333

> <r_qp_EA(eV)>
    -0.761

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     1.531

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.846

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
1.3e-05

$$$$
JDW_UD_005
                    3D
 Structure written by MMmdl.
 44 46  0  0  1  0            999 V2000
    0.8810    0.8180    0.0250 C   0  0  0  0  0  0
    1.8910    1.6490    0.7940 C   0  0  1  0  0  0
    1.5160    1.7430    1.8220 H   0  0  0  0  0  0
    0.1440    1.2990   -1.0690 C   0  0  0  0  0  0
    0.2750    2.3120   -1.4390 H   0  0  0  0  0  0
   -0.7920    0.4880   -1.7220 C   0  0  0  0  0  0
   -1.3440    0.8920   -2.5650 H   0  0  0  0  0  0
   -1.0020   -0.8140   -1.2810 C   0  0  0  0  0  0
   -1.9070   -1.6350   -1.8880 O   0  0  0  0  0  0
   -2.3150   -1.1550   -2.6280 H   0  0  0  0  0  0
   -0.2920   -1.3160   -0.2000 C   0  0  0  0  0  0
   -0.4610   -2.3330    0.1400 H   0  0  0  0  0  0
    0.6410   -0.5040    0.4490 C   0  0  0  0  0  0
    1.1940   -0.9090    1.2940 H   0  0  0  0  0  0
    3.1300    0.9040    0.8800 O   0  0  0  0  0  0
    4.2190    1.7570    0.4820 C   0  0  2  0  0  0
    4.3380    1.5900   -0.5980 H   0  0  0  0  0  0
    5.5290    1.3870    1.1380 C   0  0  0  0  0  0
    3.7250    3.1910    0.7220 C   0  0  2  0  0  0
    4.2690    3.9010    0.0880 H   0  0  0  0  0  0
    3.8610    3.6580    2.1770 C   0  0  0  0  0  0
    3.4470    4.6630    2.3050 H   0  0  0  0  0  0
    4.9130    3.7160    2.4750 H   0  0  0  0  0  0
    3.3500    2.9880    2.8760 H   0  0  0  0  0  0
    2.2720    3.0400    0.2560 C   0  0  2  0  0  0
    2.3000    3.0240   -0.8420 H   0  0  0  0  0  0
    1.3180    4.1480    0.6860 C   0  0  0  0  0  0
    0.3300    4.0140    0.2350 H   0  0  0  0  0  0
    1.6980    5.1260    0.3700 H   0  0  0  0  0  0
    1.1770    4.1700    1.7710 H   0  0  0  0  0  0
    5.5920    0.5160    2.2350 C   0  0  0  0  0  0
    4.6810    0.0770    2.6380 H   0  0  0  0  0  0
    6.8180    0.1960    2.8330 C   0  0  0  0  0  0
    6.8080   -0.4820    3.6790 H   0  0  0  0  0  0
    8.0020    0.7440    2.3420 C   0  0  0  0  0  0
    9.2600    0.5180    2.8310 O   0  0  0  0  0  0
    9.3690   -0.3650    3.9410 C   0  0  0  0  0  0
   10.4280   -0.4400    4.2050 H   0  0  0  0  0  0
    9.0180   -1.3700    3.6830 H   0  0  0  0  0  0
    8.8360    0.0290    4.8130 H   0  0  0  0  0  0
    7.9480    1.6120    1.2490 C   0  0  0  0  0  0
    8.8660    2.0440    0.8580 H   0  0  0  0  0  0
    6.7260    1.9310    0.6510 C   0  0  0  0  0  0
    6.7170    2.6110   -0.1980 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
  2 15  1  0  0  0
  2 25  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 11  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  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
 18 31  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 25  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
 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
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
855

> <s_m_entry_name>
CamMedNP_druglike.866

> <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>
   298.381

> <r_qp_dipole>
     2.826

> <r_qp_SASA>
   573.699

> <r_qp_FOSA>
   255.076

> <r_qp_FISA>
    54.461

> <r_qp_PISA>
   264.162

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1012.534

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.200

> <r_qp_dip^2/V>
   0.0078860

> <r_qp_ACxDN^.5/SA>
   0.0055780

> <r_qp_glob>
   0.8500040

> <r_qp_QPpolrz>
    35.606

> <r_qp_QPlogPC16>
    10.098

> <r_qp_QPlogPoct>
    14.712

> <r_qp_QPlogPw>
     7.443

> <r_qp_QPlogPo/w>
     4.222

> <r_qp_QPlogS>
    -5.244

> <r_qp_CIQPlogS>
    -4.742

> <r_qp_QPlogHERG>
    -5.219

> <r_qp_QPPCaco>
  3016.103

> <r_qp_QPlogBB>
    -0.060

> <r_qp_QPPMDCK>
  1631.453

> <r_qp_QPlogKp>
    -1.401

> <r_qp_IP(eV)>
     8.954

> <r_qp_EA(eV)>
    -0.292

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.674

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.694

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.067687

$$$$
AN_UY_123
                    3D
 Structure written by MMmdl.
 61 62  0  0  1  0            999 V2000
    1.0930    0.3380    0.3530 C   0  0  1  0  0  0
    2.1690    1.0680   -0.4970 C   0  0  0  0  0  0
    1.9250    2.1290   -0.6210 H   0  0  0  0  0  0
    2.2430    0.6390   -1.5020 H   0  0  0  0  0  0
    3.1640    1.0480   -0.0520 H   0  0  0  0  0  0
   -0.3010    0.7090   -0.3370 C   0  0  2  0  0  0
   -0.0940    0.8140   -1.4140 H   0  0  0  0  0  0
   -0.8620    2.0930    0.0900 C   0  0  0  0  0  0
   -0.0260    2.7650    0.3220 H   0  0  0  0  0  0
   -1.4190    2.0290    1.0310 H   0  0  0  0  0  0
   -1.6950    2.8190   -0.9860 C   0  0  2  0  0  0
   -1.0880    2.8940   -1.8970 H   0  0  0  0  0  0
   -1.8830    4.1730   -0.5590 O   0  0  0  0  0  0
   -2.4580    4.5980   -1.2180 H   0  0  0  0  0  0
   -3.0450    2.2250   -1.3330 C   0  0  0  0  0  0
   -3.1020    1.5350   -2.6740 C   0  0  0  0  0  0
   -4.0810    1.0860   -2.8710 H   0  0  0  0  0  0
   -2.3570    0.7360   -2.7320 H   0  0  0  0  0  0
   -2.9000    2.2530   -3.4750 H   0  0  0  0  0  0
   -4.1610    2.3110   -0.5780 C   0  0  0  0  0  0
   -5.0780    1.8620   -0.9580 H   0  0  0  0  0  0
   -4.3230    2.9500    0.7700 C   0  0  0  0  0  0
   -3.3770    3.2830    1.2010 H   0  0  0  0  0  0
   -5.0030    3.8050    0.6760 H   0  0  0  0  0  0
   -4.9070    1.9670    1.6360 O   0  0  0  0  0  0
   -1.2360   -0.4890   -0.2590 C   0  0  0  0  0  0
   -2.3500   -0.5810    0.4840 C   0  0  0  0  0  0
   -2.9440   -1.4900    0.4990 H   0  0  0  0  0  0
   -2.7060    0.2310    1.1060 H   0  0  0  0  0  0
   -0.7370   -1.6800   -1.0570 C   0  0  0  0  0  0
   -0.9780   -1.5420   -2.1180 H   0  0  0  0  0  0
   -1.2490   -2.5950   -0.7340 H   0  0  0  0  0  0
    0.7820   -1.8850   -0.9000 C   0  0  0  0  0  0
    1.2980   -1.4660   -1.7720 H   0  0  0  0  0  0
    0.9870   -2.9610   -0.9110 H   0  0  0  0  0  0
    1.2940   -1.2260    0.3940 C   0  0  1  0  0  0
    0.5960   -1.5820    1.1720 H   0  0  0  0  0  0
   -5.1620    2.4100    2.8960 C   0  0  0  0  0  0
   -5.7490    1.3030    3.7160 C   0  0  0  0  0  0
   -5.0420    0.4720    3.7780 H   0  0  0  0  0  0
   -6.6920    0.9730    3.2730 H   0  0  0  0  0  0
   -5.9480    1.6670    4.7280 H   0  0  0  0  0  0
   -4.9500    3.5400    3.3130 O   0  0  0  0  0  0
    2.6960   -1.7040    0.9030 C   0  0  0  0  0  0
    3.7410   -1.8720   -0.2170 C   0  0  0  0  0  0
    3.4420   -2.6400   -0.9380 H   0  0  0  0  0  0
    4.7080   -2.1800    0.1980 H   0  0  0  0  0  0
    3.9120   -0.9480   -0.7730 H   0  0  0  0  0  0
    2.5310   -3.1010    1.5620 C   0  0  0  0  0  0
    1.8380   -3.0650    2.4100 H   0  0  0  0  0  0
    3.4900   -3.4760    1.9380 H   0  0  0  0  0  0
    2.1500   -3.8410    0.8510 H   0  0  0  0  0  0
    3.2390   -0.7280    1.9850 C   0  0  0  0  0  0
    3.9240    0.0050    1.5470 H   0  0  0  0  0  0
    3.8510   -1.2740    2.7160 H   0  0  0  0  0  0
    2.1300    0.0140    2.7290 C   0  0  0  0  0  0
    2.5720    0.6760    3.4840 H   0  0  0  0  0  0
    1.5300   -0.7150    3.2870 H   0  0  0  0  0  0
    1.1950    0.8360    1.8240 C   0  0  0  0  0  0
    1.5230    1.8830    1.8430 H   0  0  0  0  0  0
    0.2040    0.8230    2.2970 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  1 59  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 26  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 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 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  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 38  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 38 39  1  0  0  0
 38 43  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 44 45  1  0  0  0
 44 49  1  0  0  0
 44 53  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
M  END
> <s_m_entry_id>
856

> <s_m_entry_name>
CamMedNP_druglike.867

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   348.525

> <r_qp_dipole>
     4.185

> <r_qp_SASA>
   633.237

> <r_qp_FOSA>
   529.703

> <r_qp_FISA>
    89.507

> <r_qp_PISA>
    14.027

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1206.812

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0145160

> <r_qp_ACxDN^.5/SA>
   0.0058430

> <r_qp_glob>
   0.8656820

> <r_qp_QPpolrz>
    38.424

> <r_qp_QPlogPC16>
    10.409

> <r_qp_QPlogPoct>
    15.818

> <r_qp_QPlogPw>
     5.733

> <r_qp_QPlogPo/w>
     4.723

> <r_qp_QPlogS>
    -5.485

> <r_qp_CIQPlogS>
    -4.829

> <r_qp_QPlogHERG>
    -3.772

> <r_qp_QPPCaco>
  1403.158

> <r_qp_QPlogBB>
    -0.594

> <r_qp_QPPMDCK>
   713.436

> <r_qp_QPlogKp>
    -2.544

> <r_qp_IP(eV)>
     9.693

> <r_qp_EA(eV)>
    -0.482

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.945

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.736

> <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>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00326

$$$$
PTA_UDS_068_1
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    0.9920    0.8260    0.8000 C   0  0  0  0  0  0
    1.8530    1.4680    0.9830 H   0  0  0  0  0  0
   -0.2880    1.3230    1.0340 C   0  0  0  0  0  0
   -0.4030    2.3400    1.3960 H   0  0  0  0  0  0
   -1.3910    0.5070    0.7980 C   0  0  0  0  0  0
   -2.6540    0.9790    1.0280 O   0  0  0  0  0  0
   -2.5990    1.8900    1.3610 H   0  0  0  0  0  0
   -1.2380   -0.8070    0.3320 C   0  0  0  0  0  0
    0.0580   -1.3130    0.1280 C   0  0  0  0  0  0
    1.1720   -0.4850    0.3360 C   0  0  0  0  0  0
    2.5730   -0.9250    0.1120 C   0  0  0  0  0  0
    2.8820   -1.8780   -1.0250 C   0  0  0  0  0  0
    4.3090   -1.6800   -1.5380 C   0  0  0  0  0  0
    4.6120   -2.5920   -2.7010 C   0  0  0  0  0  0
    5.0350   -1.8640   -0.7360 H   0  0  0  0  0  0
    4.4630   -0.6360   -1.8390 H   0  0  0  0  0  0
    2.1760   -1.7070   -1.8460 H   0  0  0  0  0  0
    2.7590   -2.9040   -0.6600 H   0  0  0  0  0  0
    3.4510   -0.4790    0.8490 O   0  0  0  0  0  0
    5.1020   -3.8870   -2.4790 C   0  0  0  0  0  0
    5.2820   -4.2390   -1.4660 H   0  0  0  0  0  0
    5.3640   -4.7380   -3.5540 C   0  0  0  0  0  0
    5.7450   -5.7390   -3.3720 H   0  0  0  0  0  0
    5.1350   -4.3050   -4.8590 C   0  0  0  0  0  0
    5.3400   -4.9680   -5.6960 H   0  0  0  0  0  0
    4.6420   -3.0220   -5.0900 C   0  0  0  0  0  0
    4.4600   -2.6850   -6.1070 H   0  0  0  0  0  0
    4.3790   -2.1690   -4.0160 C   0  0  0  0  0  0
    3.9900   -1.1730   -4.2120 H   0  0  0  0  0  0
   -2.4490   -1.6670    0.0980 C   0  0  0  0  0  0
   -3.2260   -1.1000   -0.4280 H   0  0  0  0  0  0
   -2.8610   -1.9740    1.0660 H   0  0  0  0  0  0
   -2.0950   -2.8860   -0.7370 C   0  0  0  0  0  0
   -1.9560   -2.5590   -1.7770 H   0  0  0  0  0  0
   -2.9280   -3.5990   -0.7320 H   0  0  0  0  0  0
   -0.8010   -3.5350   -0.2370 C   0  0  0  0  0  0
   -0.4060   -4.6650   -1.2000 C   0  0  0  0  0  0
   -0.2450   -4.2760   -2.2120 H   0  0  0  0  0  0
   -1.1740   -5.4450   -1.2450 H   0  0  0  0  0  0
    0.5400   -5.1270   -0.8950 H   0  0  0  0  0  0
   -0.9290   -4.1220    1.1770 C   0  0  0  0  0  0
    0.0040   -4.6140    1.4770 H   0  0  0  0  0  0
   -1.7390   -4.8560    1.2330 H   0  0  0  0  0  0
   -1.1130   -3.3480    1.9290 H   0  0  0  0  0  0
    0.2930   -2.6040   -0.2610 O   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  1  0  0  0
  5  8  2  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 19  2  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
 14 20  2  0  0  0
 14 28  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
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  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
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
857

> <s_m_entry_name>
CamMedNP_druglike.868

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   310.392

> <r_qp_dipole>
     4.454

> <r_qp_SASA>
   590.947

> <r_qp_FOSA>
   231.561

> <r_qp_FISA>
    80.472

> <r_qp_PISA>
   278.913

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1059.521

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0187250

> <r_qp_ACxDN^.5/SA>
   0.0059230

> <r_qp_glob>
   0.8505300

> <r_qp_QPpolrz>
    35.701

> <r_qp_QPlogPC16>
    10.834

> <r_qp_QPlogPoct>
    15.124

> <r_qp_QPlogPw>
     7.395

> <r_qp_QPlogPo/w>
     4.235

> <r_qp_QPlogS>
    -4.959

> <r_qp_CIQPlogS>
    -4.876

> <r_qp_QPlogHERG>
    -5.281

> <r_qp_QPPCaco>
  1709.171

> <r_qp_QPlogBB>
    -0.479

> <r_qp_QPPMDCK>
   883.006

> <r_qp_QPlogKp>
    -1.540

> <r_qp_IP(eV)>
     9.240

> <r_qp_EA(eV)>
     0.168

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.617

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.437

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.09827

$$$$
PTA_UDS_069_1
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    0.9140    0.8880    0.7070 C   0  0  0  0  0  0
    1.7570    1.5640    0.8330 H   0  0  0  0  0  0
   -0.3770    1.3570    0.9360 C   0  0  0  0  0  0
   -0.5320    2.3890    1.2390 H   0  0  0  0  0  0
   -1.4720    0.5050    0.7840 C   0  0  0  0  0  0
   -2.6880    1.0810    1.0400 O   0  0  0  0  0  0
   -1.2930   -0.8280    0.3830 C   0  0  0  0  0  0
    0.0200   -1.3000    0.1840 C   0  0  0  0  0  0
    1.1190   -0.4410    0.3210 C   0  0  0  0  0  0
    2.5230   -0.8650    0.0970 C   0  0  0  0  0  0
    2.8300   -1.8590   -1.0050 C   0  0  0  0  0  0
    4.2390   -1.6420   -1.5600 C   0  0  0  0  0  0
    4.5400   -2.5810   -2.7020 C   0  0  0  0  0  0
    4.9880   -1.7810   -0.7700 H   0  0  0  0  0  0
    4.3590   -0.6040   -1.8970 H   0  0  0  0  0  0
    2.1000   -1.7430   -1.8150 H   0  0  0  0  0  0
    2.7440   -2.8710   -0.5940 H   0  0  0  0  0  0
    3.4040   -0.3720    0.8000 O   0  0  0  0  0  0
    5.0890   -3.8470   -2.4550 C   0  0  0  0  0  0
    5.3150   -4.1580   -1.4380 H   0  0  0  0  0  0
    5.3530   -4.7210   -3.5110 C   0  0  0  0  0  0
    5.7810   -5.7000   -3.3100 H   0  0  0  0  0  0
    5.0670   -4.3400   -4.8210 C   0  0  0  0  0  0
    5.2740   -5.0210   -5.6420 H   0  0  0  0  0  0
    4.5140   -3.0860   -5.0760 C   0  0  0  0  0  0
    4.2880   -2.7900   -6.0970 H   0  0  0  0  0  0
    4.2500   -2.2100   -4.0220 C   0  0  0  0  0  0
    3.8150   -1.2370   -4.2360 H   0  0  0  0  0  0
    0.2540   -2.6150   -0.1160 O   0  0  0  0  0  0
   -0.5470   -3.1430    0.0300 H   0  0  0  0  0  0
   -3.8240    0.2060    1.1460 C   0  0  0  0  0  0
   -3.9060   -0.3420    2.5790 C   0  0  0  0  0  0
   -3.0080   -0.9030    2.8580 H   0  0  0  0  0  0
   -4.7740   -0.9960    2.7080 H   0  0  0  0  0  0
   -3.9820    0.4790    3.3020 H   0  0  0  0  0  0
   -3.7720   -0.9000    0.0860 C   0  0  0  0  0  0
   -3.7940   -0.4410   -0.9130 H   0  0  0  0  0  0
   -4.6450   -1.5600    0.1540 H   0  0  0  0  0  0
   -2.4930   -1.7160    0.2020 C   0  0  0  0  0  0
   -5.0570    1.0840    0.8890 C   0  0  0  0  0  0
   -5.0090    1.5440   -0.1050 H   0  0  0  0  0  0
   -5.1050    1.9120    1.6060 H   0  0  0  0  0  0
   -5.9860    0.5090    0.9600 H   0  0  0  0  0  0
   -2.3880   -2.3160   -0.7100 H   0  0  0  0  0  0
   -2.5590   -2.4060    1.0510 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  1  0  0  0
  5  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 18  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 13 19  2  0  0  0
 13 27  1  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
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
858

> <s_m_entry_name>
CamMedNP_druglike.869

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   310.392

> <r_qp_dipole>
     6.706

> <r_qp_SASA>
   612.609

> <r_qp_FOSA>
   264.586

> <r_qp_FISA>
    63.275

> <r_qp_PISA>
   284.748

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1068.007

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0421120

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8248300

> <r_qp_QPpolrz>
    36.096

> <r_qp_QPlogPC16>
    10.562

> <r_qp_QPlogPoct>
    13.424

> <r_qp_QPlogPw>
     4.920

> <r_qp_QPlogPo/w>
     4.941

> <r_qp_QPlogS>
    -5.703

> <r_qp_CIQPlogS>
    -5.270

> <r_qp_QPlogHERG>
    -5.724

> <r_qp_QPPCaco>
  2488.099

> <r_qp_QPlogBB>
    -0.358

> <r_qp_QPPMDCK>
  1325.062

> <r_qp_QPlogKp>
    -1.203

> <r_qp_IP(eV)>
     9.188

> <r_qp_EA(eV)>
     0.179

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.837

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.060

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.038571

$$$$
PTA_UDS_072_1
                    3D
 Structure written by MMmdl.
 48 49  0  0  1  0            999 V2000
    1.2170    0.3150    0.8460 C   0  0  0  0  0  0
    2.0050    1.0200    1.1060 H   0  0  0  0  0  0
    0.1550    0.1300    1.7290 C   0  0  0  0  0  0
    0.1600    0.7040    2.6500 H   0  0  0  0  0  0
   -0.8740   -0.7640    1.4180 C   0  0  0  0  0  0
   -1.9530   -1.0010    2.2320 O   0  0  0  0  0  0
   -1.9710   -0.3830    3.5130 C   0  0  0  0  0  0
   -2.8690   -0.7260    4.0360 H   0  0  0  0  0  0
   -2.0360    0.7060    3.4220 H   0  0  0  0  0  0
   -1.1040   -0.6820    4.1100 H   0  0  0  0  0  0
   -0.8500   -1.4760    0.1940 C   0  0  0  0  0  0
    0.2460   -1.2900   -0.6810 C   0  0  0  0  0  0
    1.2760   -0.4000   -0.3550 C   0  0  0  0  0  0
    2.4520   -0.1410   -1.2250 C   0  0  0  0  0  0
    3.0420   -1.2710   -2.0450 C   0  0  0  0  0  0
    4.5330   -1.0400   -2.2990 C   0  0  0  0  0  0
    5.1510   -2.1670   -3.0890 C   0  0  0  0  0  0
    5.0670   -0.9260   -1.3470 H   0  0  0  0  0  0
    4.6880   -0.0950   -2.8360 H   0  0  0  0  0  0
    2.5070   -1.3230   -3.0000 H   0  0  0  0  0  0
    2.9080   -2.2190   -1.5100 H   0  0  0  0  0  0
    2.9320    0.9910   -1.2320 O   0  0  0  0  0  0
    5.6520   -3.3010   -2.4370 C   0  0  0  0  0  0
    5.6080   -3.3740   -1.3520 H   0  0  0  0  0  0
    6.2140   -4.3480   -3.1700 C   0  0  0  0  0  0
    6.6020   -5.2230   -2.6550 H   0  0  0  0  0  0
    6.2770   -4.2730   -4.5600 C   0  0  0  0  0  0
    6.7160   -5.0870   -5.1300 H   0  0  0  0  0  0
    5.7730   -3.1530   -5.2200 C   0  0  0  0  0  0
    5.8190   -3.0940   -6.3040 H   0  0  0  0  0  0
    5.2100   -2.1050   -4.4880 C   0  0  0  0  0  0
    4.8190   -1.2380   -5.0170 H   0  0  0  0  0  0
   -1.9890   -2.4280   -0.1310 C   0  0  0  0  0  0
   -2.1810   -2.4260   -1.2110 H   0  0  0  0  0  0
   -2.9260   -2.0450    0.2820 H   0  0  0  0  0  0
   -1.6950   -3.8380    0.3070 C   0  0  0  0  0  0
   -0.8550   -4.3040   -0.2070 H   0  0  0  0  0  0
   -2.3360   -4.5710    1.2390 C   0  0  0  0  0  0
   -1.8860   -5.9770    1.5450 C   0  0  0  0  0  0
   -1.0290   -6.2840    0.9370 H   0  0  0  0  0  0
   -2.6990   -6.6850    1.3520 H   0  0  0  0  0  0
   -1.5940   -6.0600    2.5970 H   0  0  0  0  0  0
   -3.5080   -4.1100    2.0600 C   0  0  0  0  0  0
   -3.2470   -4.1220    3.1240 H   0  0  0  0  0  0
   -4.3590   -4.7820    1.9080 H   0  0  0  0  0  0
   -3.8460   -3.1020    1.8200 H   0  0  0  0  0  0
    0.3210   -1.9420   -1.8820 O   0  0  0  0  0  0
   -0.3400   -2.6490   -1.9400 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  5  1  0  0  0
  5  6  1  0  0  0
  5 11  2  0  0  0
  6  7  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 33  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 22  2  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
 17 23  2  0  0  0
 17 31  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
859

> <s_m_entry_name>
CamMedNP_druglike.870

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   324.419

> <r_qp_dipole>
     5.668

> <r_qp_SASA>
   654.255

> <r_qp_FOSA>
   315.078

> <r_qp_FISA>
    58.996

> <r_qp_PISA>
   280.181

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1151.473

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0278990

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8120590

> <r_qp_QPpolrz>
    37.467

> <r_qp_QPlogPC16>
    11.301

> <r_qp_QPlogPoct>
    13.554

> <r_qp_QPlogPw>
     4.299

> <r_qp_QPlogPo/w>
     5.510

> <r_qp_QPlogS>
    -5.654

> <r_qp_CIQPlogS>
    -5.522

> <r_qp_QPlogHERG>
    -5.909

> <r_qp_QPPCaco>
  2731.774

> <r_qp_QPlogBB>
    -0.515

> <r_qp_QPPMDCK>
  1465.869

> <r_qp_QPlogKp>
    -0.852

> <r_qp_IP(eV)>
     9.253

> <r_qp_EA(eV)>
     0.185

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.952

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.957

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.045234

$$$$
PTA_UDS_143
                    3D
 Structure written by MMmdl.
 46 46  0  0  1  0            999 V2000
    1.3380    0.5540   -0.8400 C   0  0  0  0  0  0
    2.6370    1.3230   -0.8430 C   0  0  0  0  0  0
    3.3580    1.2060    0.4980 C   0  0  0  0  0  0
    3.5740    0.1550    0.7230 H   0  0  0  0  0  0
    2.7310    1.6070    1.3030 H   0  0  0  0  0  0
    2.4370    2.3760   -1.0800 H   0  0  0  0  0  0
    3.2780    0.9550   -1.6550 H   0  0  0  0  0  0
    0.1510    1.1660   -0.4020 C   0  0  0  0  0  0
    0.1970    2.2030   -0.0830 H   0  0  0  0  0  0
   -1.0550    0.4550   -0.3760 C   0  0  0  0  0  0
   -2.2600    0.9650    0.0320 O   0  0  0  0  0  0
   -2.2920    2.3260    0.4390 C   0  0  0  0  0  0
   -3.3230    2.5670    0.7180 H   0  0  0  0  0  0
   -2.0060    2.9920   -0.3820 H   0  0  0  0  0  0
   -1.6630    2.4900    1.3200 H   0  0  0  0  0  0
   -1.0560   -0.8830   -0.7940 C   0  0  0  0  0  0
   -2.2300   -1.5910   -0.7730 O   0  0  0  0  0  0
   -2.0610   -2.4890   -1.0970 H   0  0  0  0  0  0
    0.1160   -1.5040   -1.2270 C   0  0  0  0  0  0
    0.1190   -2.5410   -1.5490 H   0  0  0  0  0  0
    1.3110   -0.7860   -1.2470 C   0  0  0  0  0  0
    2.2210   -1.2770   -1.5830 H   0  0  0  0  0  0
    4.6720    1.9660    0.5070 C   0  0  0  0  0  0
    5.4430    1.9310    1.8190 C   0  0  0  0  0  0
    5.4810    0.8960    2.1760 H   0  0  0  0  0  0
    4.8670    2.5200    2.5410 H   0  0  0  0  0  0
    5.0710    2.5890   -0.4760 O   0  0  0  0  0  0
    6.8560    2.5040    1.7220 C   0  0  0  0  0  0
    6.8360    3.4850    1.2330 H   0  0  0  0  0  0
    7.2360    2.6620    2.7390 H   0  0  0  0  0  0
    7.8160    1.5700    0.9770 C   0  0  0  0  0  0
    9.2260    2.1590    0.9150 C   0  0  0  0  0  0
   10.1870    1.2280    0.1740 C   0  0  0  0  0  0
   11.5960    1.8170    0.1110 C   0  0  0  0  0  0
   12.5550    0.8940   -0.6240 C   0  0  0  0  0  0
   13.5560    1.3350   -0.6570 H   0  0  0  0  0  0
   12.2240    0.7250   -1.6540 H   0  0  0  0  0  0
   12.6280   -0.0760   -0.1230 H   0  0  0  0  0  0
   11.9730    1.9910    1.1260 H   0  0  0  0  0  0
   11.5720    2.7880   -0.3970 H   0  0  0  0  0  0
    9.8170    1.0520   -0.8440 H   0  0  0  0  0  0
   10.2180    0.2550    0.6790 H   0  0  0  0  0  0
    9.5970    2.3350    1.9320 H   0  0  0  0  0  0
    9.1960    3.1320    0.4090 H   0  0  0  0  0  0
    7.4530    1.3890   -0.0410 H   0  0  0  0  0  0
    7.8480    0.5980    1.4850 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 23  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 16  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
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 27  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 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 45  1  0  0  0
 31 46  1  0  0  0
 32 33  1  0  0  0
 32 43  1  0  0  0
 32 44  1  0  0  0
 33 34  1  0  0  0
 33 41  1  0  0  0
 33 42  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 40  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>
860

> <s_m_entry_name>
CamMedNP_druglike.871

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   278.391

> <r_qp_dipole>
     2.978

> <r_qp_SASA>
   636.626

> <r_qp_FOSA>
   449.186

> <r_qp_FISA>
    84.893

> <r_qp_PISA>
   102.547

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1079.045

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0082200

> <r_qp_ACxDN^.5/SA>
   0.0054980

> <r_qp_glob>
   0.7991720

> <r_qp_QPpolrz>
    30.946

> <r_qp_QPlogPC16>
     9.752

> <r_qp_QPlogPoct>
    12.666

> <r_qp_QPlogPw>
     5.012

> <r_qp_QPlogPo/w>
     4.107

> <r_qp_QPlogS>
    -4.806

> <r_qp_CIQPlogS>
    -3.824

> <r_qp_QPlogHERG>
    -5.271

> <r_qp_QPPCaco>
  1551.896

> <r_qp_QPlogBB>
    -0.986

> <r_qp_QPPMDCK>
   795.518

> <r_qp_QPlogKp>
    -1.667

> <r_qp_IP(eV)>
     8.776

> <r_qp_EA(eV)>
    -0.154

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.401

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.785

> <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>
20

> <r_qp_Jm>
0.093782

$$$$
PTA_UDS_006
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    1.5880    0.5210   -0.0570 C   0  0  1  0  0  0
    1.6100    0.3090    1.0200 H   0  0  0  0  0  0
    0.2950    1.3310   -0.2710 C   0  0  0  0  0  0
    0.1070    1.4870   -1.3390 H   0  0  0  0  0  0
    0.3690    2.3260    0.1790 H   0  0  0  0  0  0
   -0.9060    0.6230    0.3510 C   0  0  0  0  0  0
   -1.8270    1.0380   -0.0760 H   0  0  0  0  0  0
   -0.9350    0.8310    1.4280 H   0  0  0  0  0  0
   -0.8980   -0.8620    0.1670 C   0  0  0  0  0  0
   -1.8260   -1.3570    0.4470 H   0  0  0  0  0  0
    0.1460   -1.5700   -0.3060 C   0  0  0  0  0  0
    1.4830   -0.9110   -0.7120 C   0  0  1  0  0  0
    1.4810   -0.8730   -2.2600 C   0  0  0  0  0  0
    1.2860   -1.8610   -2.6920 H   0  0  0  0  0  0
    2.4400   -0.5620   -2.6770 H   0  0  0  0  0  0
    0.7090   -0.2040   -2.6540 H   0  0  0  0  0  0
   -0.0130   -3.0420   -0.4690 C   0  0  0  0  0  0
    0.7330   -3.7770   -1.0980 O   0  0  0  0  0  0
   -1.0810   -3.5530    0.1800 O   0  0  0  0  0  0
   -1.0430   -4.5140   -0.0090 H   0  0  0  0  0  0
    2.6930   -1.7550   -0.2060 C   0  0  0  0  0  0
    2.9990   -2.4630   -0.9870 H   0  0  0  0  0  0
    2.4030   -2.3720    0.6550 H   0  0  0  0  0  0
    3.9330   -0.9600    0.2230 C   0  0  0  0  0  0
    4.8120   -1.6060    0.1060 H   0  0  0  0  0  0
    3.8630   -0.7480    1.2950 H   0  0  0  0  0  0
    4.1200    0.3400   -0.5640 C   0  0  2  0  0  0
    4.1420    0.0510   -1.6220 H   0  0  0  0  0  0
    5.5140    0.9280   -0.3110 C   0  0  0  0  0  0
    5.6690    1.8490   -0.8820 H   0  0  0  0  0  0
    6.2860    0.2190   -0.6310 H   0  0  0  0  0  0
    5.6950    1.1410    0.7450 H   0  0  0  0  0  0
    2.9160    1.3330   -0.3590 C   0  0  1  0  0  0
    2.7870    2.1830   -1.6580 C   0  0  0  0  0  0
    2.0150    2.9560   -1.5650 H   0  0  0  0  0  0
    2.5390    1.5820   -2.5340 H   0  0  0  0  0  0
    3.7240    2.7040   -1.8830 H   0  0  0  0  0  0
    3.1690    2.4000    0.7750 C   0  0  0  0  0  0
    3.3200    1.9080    2.2230 C   0  0  0  0  0  0
    3.5960    3.0360    3.1650 C   0  0  0  0  0  0
    4.1340    1.1840    2.3100 H   0  0  0  0  0  0
    2.4090    1.4040    2.5610 H   0  0  0  0  0  0
    2.3480    3.1310    0.7610 H   0  0  0  0  0  0
    4.0570    2.9930    0.5150 H   0  0  0  0  0  0
    4.8610    3.5960    3.4980 C   0  0  0  0  0  0
    5.8320    3.3000    3.1250 H   0  0  0  0  0  0
    4.6160    4.6050    4.4000 C   0  0  0  0  0  0
    5.2440    5.3050    4.9310 H   0  0  0  0  0  0
    3.2850    4.7060    4.6480 O   0  0  0  0  0  0
    2.6740    3.7550    3.8990 C   0  0  0  0  0  0
    1.5970    3.7090    3.9900 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 12  1  0  0  0
  1 33  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  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 21  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
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 45  1  0  0  0
 40 50  2  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
M  END
> <s_m_entry_id>
861

> <s_m_entry_name>
CamMedNP_druglike.872

> <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>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   316.439

> <r_qp_dipole>
     1.867

> <r_qp_SASA>
   537.962

> <r_qp_FOSA>
   293.327

> <r_qp_FISA>
    83.957

> <r_qp_PISA>
   160.678

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1016.944

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0034270

> <r_qp_ACxDN^.5/SA>
   0.0046470

> <r_qp_glob>
   0.9091000

> <r_qp_QPpolrz>
    33.510

> <r_qp_QPlogPC16>
     9.855

> <r_qp_QPlogPoct>
    13.638

> <r_qp_QPlogPw>
     5.723

> <r_qp_QPlogPo/w>
     4.741

> <r_qp_QPlogS>
    -4.514

> <r_qp_CIQPlogS>
    -5.002

> <r_qp_QPlogHERG>
    -1.962

> <r_qp_QPPCaco>
   401.180

> <r_qp_QPlogBB>
    -0.355

> <r_qp_QPPMDCK>
   234.447

> <r_qp_QPlogKp>
    -2.117

> <r_qp_IP(eV)>
     9.272

> <r_qp_EA(eV)>
     0.048

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.587

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.450

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.073999

$$$$
EDO_UY_006
                    3D
 Structure written by MMmdl.
 78 79  0  0  1  0            999 V2000
    1.3020    0.8020    1.0460 C   0  0  0  0  0  0
    2.2040    1.6340    1.1250 O   0  0  0  0  0  0
   -0.1480    1.2130    0.7280 C   0  0  1  0  0  0
   -0.2120    2.6620    0.2070 C   0  0  0  0  0  0
    0.3800    3.3000    0.8720 H   0  0  0  0  0  0
   -1.6450    3.2180    0.1500 C   0  0  0  0  0  0
   -1.7480    4.6590   -0.3950 C   0  0  0  0  0  0
   -3.2200    5.0790   -0.4830 C   0  0  0  0  0  0
   -3.3160    6.0760   -0.9280 H   0  0  0  0  0  0
   -3.6940    5.0910    0.5030 H   0  0  0  0  0  0
   -3.7840    4.3980   -1.1300 H   0  0  0  0  0  0
   -1.1980    4.7030   -1.7140 O   0  0  0  0  0  0
   -1.7020    4.0880   -2.2730 H   0  0  0  0  0  0
   -0.9760    5.6680    0.4580 C   0  0  0  0  0  0
    0.1040    5.4910    0.4110 H   0  0  0  0  0  0
   -1.2950    5.6370    1.5040 H   0  0  0  0  0  0
   -1.1260    6.6870    0.0820 H   0  0  0  0  0  0
   -2.0900    3.1700    1.1520 H   0  0  0  0  0  0
   -2.2460    2.5690   -0.4970 H   0  0  0  0  0  0
    0.2590    2.7190   -0.7820 H   0  0  0  0  0  0
   -0.7050    1.1610    1.6720 H   0  0  0  0  0  0
   -0.7040    0.1980   -0.2900 C   0  0  0  0  0  0
   -0.0790    0.2420   -1.1920 H   0  0  0  0  0  0
   -1.6990    0.4900   -0.6400 H   0  0  0  0  0  0
   -0.7510   -1.2610    0.2660 C   0  0  2  0  0  0
   -0.1800   -2.2520   -0.7860 C   0  0  0  0  0  0
   -0.6980   -3.2150   -0.7090 H   0  0  0  0  0  0
   -0.4330   -1.8890   -1.7920 H   0  0  0  0  0  0
   -2.2010   -1.6830    0.6340 C   0  0  0  0  0  0
   -2.7910   -1.7530   -0.2900 H   0  0  0  0  0  0
   -2.9420   -0.7390    1.5500 C   0  0  0  0  0  0
   -3.2150    0.2100    1.0900 H   0  0  0  0  0  0
   -3.3250   -0.9380    2.8260 C   0  0  0  0  0  0
   -4.0680    0.1370    3.5770 C   0  0  0  0  0  0
   -4.2300    1.0340    2.9700 H   0  0  0  0  0  0
   -3.5030    0.4370    4.4660 H   0  0  0  0  0  0
   -5.0490   -0.2310    3.8940 H   0  0  0  0  0  0
   -3.0700   -2.1820    3.6320 C   0  0  0  0  0  0
   -2.5620   -2.9720    3.0770 H   0  0  0  0  0  0
   -4.0190   -2.5980    3.9880 H   0  0  0  0  0  0
   -2.4520   -1.9440    4.5040 H   0  0  0  0  0  0
   -2.1940   -2.6990    1.0430 H   0  0  0  0  0  0
    0.1960   -1.3660    1.4580 C   0  0  0  0  0  0
   -0.0890   -1.9510    2.4980 O   0  0  0  0  0  0
    1.5600   -0.7100    1.2160 C   0  0  1  0  0  0
    2.1140   -1.2600   -0.1310 C   0  0  0  0  0  0
    1.3580   -2.4780   -0.7170 C   0  0  1  0  0  0
    1.7100   -2.6060   -1.7500 H   0  0  0  0  0  0
    1.7490   -3.7710    0.0430 C   0  0  0  0  0  0
    2.8450   -3.8390    0.0850 H   0  0  0  0  0  0
    1.2650   -5.0270   -0.6310 C   0  0  0  0  0  0
    1.7560   -5.2360   -1.5820 H   0  0  0  0  0  0
    0.3410   -5.9010   -0.1870 C   0  0  0  0  0  0
    0.0060   -7.1320   -0.9890 C   0  0  0  0  0  0
    0.5960   -7.2040   -1.9080 H   0  0  0  0  0  0
   -1.0510   -7.1230   -1.2730 H   0  0  0  0  0  0
    0.2000   -8.0330   -0.3980 H   0  0  0  0  0  0
   -0.4440   -5.7660    1.0900 C   0  0  0  0  0  0
   -0.2750   -4.8220    1.6110 H   0  0  0  0  0  0
   -0.1850   -6.5780    1.7770 H   0  0  0  0  0  0
   -1.5170   -5.8220    0.8780 H   0  0  0  0  0  0
    1.4260   -3.7260    1.0840 H   0  0  0  0  0  0
    3.1760   -1.5160   -0.0500 H   0  0  0  0  0  0
    2.0940   -0.4680   -0.8920 H   0  0  0  0  0  0
    2.4650   -0.9980    2.4420 C   0  0  0  0  0  0
    2.4710   -2.0800    2.6340 H   0  0  0  0  0  0
    2.0050   -0.5630    3.3370 H   0  0  0  0  0  0
    3.9150   -0.5910    2.3480 C   0  0  0  0  0  0
    4.5190   -1.2180    1.6930 H   0  0  0  0  0  0
    4.5420    0.4020    3.0090 C   0  0  0  0  0  0
    6.0170    0.6370    2.8160 C   0  0  0  0  0  0
    6.4680   -0.0820    2.1240 H   0  0  0  0  0  0
    6.5420    0.5480    3.7740 H   0  0  0  0  0  0
    6.1930    1.6400    2.4140 H   0  0  0  0  0  0
    3.8840    1.3680    3.9550 C   0  0  0  0  0  0
    2.7990    1.2610    4.0080 H   0  0  0  0  0  0
    4.0860    2.3980    3.6400 H   0  0  0  0  0  0
    4.2830    1.2330    4.9660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  3  1  0  0  0
  1 45  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 20  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 14  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
 14 16  1  0  0  0
 14 17  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 29  1  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 47  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 42  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 43 44  2  0  0  0
 43 45  1  0  0  0
 45 46  1  0  0  0
 45 65  1  0  0  0
 46 47  1  0  0  0
 46 63  1  0  0  0
 46 64  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 62  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
 53 58  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 65 66  1  0  0  0
 65 67  1  0  0  0
 65 68  1  0  0  0
 68 69  1  0  0  0
 68 70  2  0  0  0
 70 71  1  0  0  0
 70 75  1  0  0  0
 71 72  1  0  0  0
 71 73  1  0  0  0
 71 74  1  0  0  0
 75 76  1  0  0  0
 75 77  1  0  0  0
 75 78  1  0  0  0
M  END
> <s_m_entry_id>
862

> <s_m_entry_name>
CamMedNP_druglike.873

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   442.681

> <r_qp_dipole>
     4.114

> <r_qp_SASA>
   806.935

> <r_qp_FOSA>
   730.400

> <r_qp_FISA>
    51.365

> <r_qp_PISA>
    25.170

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1567.370

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0107990

> <r_qp_ACxDN^.5/SA>
   0.0058870

> <r_qp_glob>
   0.8086750

> <r_qp_QPpolrz>
    50.392

> <r_qp_QPlogPC16>
    13.487

> <r_qp_QPlogPoct>
    20.134

> <r_qp_QPlogPw>
     6.119

> <r_qp_QPlogPo/w>
     6.843

> <r_qp_QPlogS>
    -7.580

> <r_qp_CIQPlogS>
    -6.414

> <r_qp_QPlogHERG>
    -4.748

> <r_qp_QPPCaco>
  3227.079

> <r_qp_QPlogBB>
    -0.563

> <r_qp_QPPMDCK>
  1755.145

> <r_qp_QPlogKp>
    -1.417

> <r_qp_IP(eV)>
     9.324

> <r_qp_EA(eV)>
    -0.552

> <i_qp_#metab>
11

> <r_qp_QPlogKhsa>
     1.543

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.543

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
9

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.000445

$$$$
JW_UY_030
                    3D
 Structure written by MMmdl.
 35 36  0  0  1  0            999 V2000
    1.2020    0.4840   -0.1680 C   0  0  0  0  0  0
    2.5000    1.1540   -0.3320 C   0  0  0  0  0  0
    2.5050    2.0020   -1.0120 H   0  0  0  0  0  0
    3.6140    0.7760    0.3100 C   0  0  0  0  0  0
    3.6030   -0.0720    0.9900 H   0  0  0  0  0  0
    4.9140    1.4410    0.1530 C   0  0  0  0  0  0
    0.0440    1.2730   -0.0810 C   0  0  0  0  0  0
    0.1480    2.3530   -0.1070 H   0  0  0  0  0  0
   -1.2110    0.6760    0.0490 C   0  0  0  0  0  0
   -2.4080    1.3300    0.1530 O   0  0  0  0  0  0
   -2.3720    2.7520    0.1340 C   0  0  0  0  0  0
   -3.4010    3.1130    0.2280 H   0  0  0  0  0  0
   -1.9740    3.1240   -0.8160 H   0  0  0  0  0  0
   -1.8020    3.1440    0.9830 H   0  0  0  0  0  0
   -1.3040   -0.7180    0.0790 C   0  0  0  0  0  0
   -2.2800   -1.1860    0.1800 H   0  0  0  0  0  0
   -0.1640   -1.5200   -0.0230 C   0  0  0  0  0  0
   -0.4100   -2.8660    0.0100 O   0  0  0  0  0  0
    0.7150   -3.7310   -0.0850 C   0  0  0  0  0  0
    0.3500   -4.7610   -0.0340 H   0  0  0  0  0  0
    1.4020   -3.5800    0.7540 H   0  0  0  0  0  0
    1.2280   -3.6060   -1.0450 H   0  0  0  0  0  0
    1.0870   -0.9150   -0.1520 C   0  0  0  0  0  0
    1.9860   -1.5150   -0.2550 H   0  0  0  0  0  0
    6.0800    0.6590    0.1740 C   0  0  0  0  0  0
    6.0150   -0.4220    0.2740 H   0  0  0  0  0  0
    7.3420    1.2520    0.0580 C   0  0  0  0  0  0
    8.2260    0.6220    0.0700 H   0  0  0  0  0  0
    7.4380    2.6340   -0.0670 C   0  0  0  0  0  0
    8.6470    3.2560   -0.1820 O   0  0  0  0  0  0
    9.3480    2.5830   -0.1620 H   0  0  0  0  0  0
    6.2970    3.4270   -0.0740 C   0  0  0  0  0  0
    6.3860    4.5060   -0.1630 H   0  0  0  0  0  0
    5.0370    2.8330    0.0410 C   0  0  0  0  0  0
    4.1590    3.4730    0.0550 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 23  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 25  2  0  0  0
  6 34  1  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
 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
 23 24  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
863

> <s_m_entry_name>
CamMedNP_druglike.874

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   256.301

> <r_qp_dipole>
     2.705

> <r_qp_SASA>
   530.193

> <r_qp_FOSA>
   210.438

> <r_qp_FISA>
    54.428

> <r_qp_PISA>
   265.326

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   892.402

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0081990

> <r_qp_ACxDN^.5/SA>
   0.0042440

> <r_qp_glob>
   0.8454830

> <r_qp_QPpolrz>
    28.241

> <r_qp_QPlogPC16>
     8.910

> <r_qp_QPlogPoct>
    11.449

> <r_qp_QPlogPw>
     5.527

> <r_qp_QPlogPo/w>
     3.945

> <r_qp_QPlogS>
    -4.132

> <r_qp_CIQPlogS>
    -4.201

> <r_qp_QPlogHERG>
    -5.298

> <r_qp_QPPCaco>
  3018.254

> <r_qp_QPlogBB>
    -0.306

> <r_qp_QPPMDCK>
  1632.711

> <r_qp_QPlogKp>
    -1.012

> <r_qp_IP(eV)>
     8.747

> <r_qp_EA(eV)>
     0.330

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.351

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    38.913

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
1.839914

$$$$
TNM_UY_001
                    3D
 Structure written by MMmdl.
 35 36  0  0  1  0            999 V2000
    1.2110    0.4770   -0.1100 C   0  0  0  0  0  0
    2.2380    0.8300   -0.1300 H   0  0  0  0  0  0
    0.1460    1.3770   -0.0020 C   0  0  0  0  0  0
    0.2490    2.7390    0.0870 O   0  0  0  0  0  0
   -1.1610    0.8890    0.0180 C   0  0  0  0  0  0
   -1.9970    1.5770    0.1000 H   0  0  0  0  0  0
   -2.6960   -0.8980   -0.0600 O   0  0  0  0  0  0
   -2.7160   -1.8660   -0.1370 H   0  0  0  0  0  0
   -1.3980   -0.4780   -0.0730 C   0  0  0  0  0  0
   -0.3420   -1.3810   -0.1780 C   0  0  0  0  0  0
   -0.5390   -2.4450   -0.2670 H   0  0  0  0  0  0
    0.9770   -0.9080   -0.1850 C   0  0  0  0  0  0
    2.1280   -1.8100   -0.3270 C   0  0  0  0  0  0
    2.9080   -1.4660   -1.0000 H   0  0  0  0  0  0
    2.2430   -2.9740    0.3270 C   0  0  0  0  0  0
    3.3960   -3.8750    0.1970 C   0  0  0  0  0  0
    1.4600   -3.3130    1.0000 H   0  0  0  0  0  0
    1.5600    3.2910    0.0800 C   0  0  0  0  0  0
    1.4650    4.3780    0.1620 H   0  0  0  0  0  0
    2.0760    3.0720   -0.8600 H   0  0  0  0  0  0
    2.1400    2.9420    0.9410 H   0  0  0  0  0  0
    3.1840   -5.2600    0.2510 C   0  0  0  0  0  0
    2.1760   -5.6580    0.3540 H   0  0  0  0  0  0
    4.2560   -6.1580    0.1640 C   0  0  0  0  0  0
    4.0350   -7.2200    0.2030 H   0  0  0  0  0  0
    5.5600   -5.6820    0.0330 C   0  0  0  0  0  0
    6.6920   -6.4450   -0.0610 O   0  0  0  0  0  0
    6.5220   -7.8570   -0.0260 C   0  0  0  0  0  0
    7.5120   -8.3150   -0.1140 H   0  0  0  0  0  0
    5.9190   -8.2030   -0.8730 H   0  0  0  0  0  0
    6.0890   -8.1790    0.9260 H   0  0  0  0  0  0
    5.7790   -4.3030   -0.0050 C   0  0  0  0  0  0
    6.7930   -3.9220   -0.0970 H   0  0  0  0  0  0
    4.7090   -3.4060    0.0820 C   0  0  0  0  0  0
    4.9220   -2.3400    0.0700 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
  4 18  1  0  0  0
  5  6  1  0  0  0
  5  9  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 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
 16 22  2  0  0  0
 16 34  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
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
864

> <s_m_entry_name>
CamMedNP_druglike.875

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   256.301

> <r_qp_dipole>
     3.353

> <r_qp_SASA>
   532.639

> <r_qp_FOSA>
   211.603

> <r_qp_FISA>
    54.305

> <r_qp_PISA>
   266.731

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   893.853

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.250

> <r_qp_dip^2/V>
   0.0125800

> <r_qp_ACxDN^.5/SA>
   0.0042240

> <r_qp_glob>
   0.8425120

> <r_qp_QPpolrz>
    28.313

> <r_qp_QPlogPC16>
     8.922

> <r_qp_QPlogPoct>
    11.527

> <r_qp_QPlogPw>
     5.542

> <r_qp_QPlogPo/w>
     3.951

> <r_qp_QPlogS>
    -4.176

> <r_qp_CIQPlogS>
    -4.201

> <r_qp_QPlogHERG>
    -5.352

> <r_qp_QPPCaco>
  3026.397

> <r_qp_QPlogBB>
    -0.308

> <r_qp_QPPMDCK>
  1637.473

> <r_qp_QPlogKp>
    -1.005

> <r_qp_IP(eV)>
     8.741

> <r_qp_EA(eV)>
     0.340

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.355

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    38.924

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
1.688937

$$$$
LBS_UY_258_1
                    3D
 Structure written by MMmdl.
 58 59  0  0  1  0            999 V2000
    1.1800    0.5480   -0.7160 C   0  0  1  0  0  0
    1.1870    0.1410   -2.2120 C   0  0  0  0  0  0
    2.1360   -0.2860   -2.5330 H   0  0  0  0  0  0
    1.0340    1.0110   -2.8580 H   0  0  0  0  0  0
    0.4070   -0.5830   -2.4610 H   0  0  0  0  0  0
   -0.1650    1.3500   -0.4050 C   0  0  1  0  0  0
   -0.3520    2.7360   -1.0980 C   0  0  0  0  0  0
    0.4680    3.8550   -0.5050 C   0  0  0  0  0  0
    0.3410    3.9500    0.5750 H   0  0  0  0  0  0
    1.2820    4.7370   -1.1080 C   0  0  0  0  0  0
    2.0060    5.8110   -0.3270 C   0  0  0  0  0  0
    3.4940    5.4840   -0.1320 C   0  0  2  0  0  0
    4.0270    6.4280    0.7890 O   0  0  0  0  0  0
    4.8160    6.0210    1.1800 H   0  0  0  0  0  0
    4.1480    5.5960   -1.3920 O   0  0  0  0  0  0
    5.4270    4.9820   -1.4040 C   0  0  0  0  0  0
    5.8560    5.1020   -2.4020 H   0  0  0  0  0  0
    5.3410    3.9120   -1.1890 H   0  0  0  0  0  0
    6.0950    5.4600   -0.6800 H   0  0  0  0  0  0
    3.6040    4.4740    0.2840 H   0  0  0  0  0  0
    1.5380    5.9500    0.6570 H   0  0  0  0  0  0
    1.8960    6.7760   -0.8380 H   0  0  0  0  0  0
   -1.3920    3.0590   -0.9470 H   0  0  0  0  0  0
   -0.2340    2.6440   -2.1780 H   0  0  0  0  0  0
   -0.1610    1.5720    0.6740 H   0  0  0  0  0  0
   -1.3570    0.4020   -0.6140 C   0  0  0  0  0  0
   -2.3470    0.5600   -1.5100 C   0  0  0  0  0  0
   -3.1480   -0.1690   -1.6000 H   0  0  0  0  0  0
   -2.3920    1.4010   -2.1930 H   0  0  0  0  0  0
   -1.3290   -0.8130    0.2780 C   0  0  0  0  0  0
   -2.1760   -1.4810    0.0780 H   0  0  0  0  0  0
   -1.4300   -0.4890    1.3220 H   0  0  0  0  0  0
   -0.0280   -1.5960    0.1040 C   0  0  0  0  0  0
   -0.0210   -2.0830   -0.8780 H   0  0  0  0  0  0
   -0.0300   -2.4010    0.8460 H   0  0  0  0  0  0
    1.2150   -0.6920    0.2780 C   0  0  1  0  0  0
    1.0980   -0.2420    1.2780 H   0  0  0  0  0  0
    2.5690   -1.4850    0.3830 C   0  0  0  0  0  0
    2.8550   -2.4200   -0.8070 C   0  0  0  0  0  0
    3.0540   -1.8890   -1.7360 H   0  0  0  0  0  0
    2.0290   -3.1160   -0.9850 H   0  0  0  0  0  0
    3.7460   -3.0300   -0.6120 H   0  0  0  0  0  0
    2.5530   -2.3870    1.6470 C   0  0  0  0  0  0
    2.2740   -1.8190    2.5410 H   0  0  0  0  0  0
    3.5420   -2.8230    1.8320 H   0  0  0  0  0  0
    1.8530   -3.2230    1.5460 H   0  0  0  0  0  0
    3.7370   -0.4870    0.5720 C   0  0  0  0  0  0
    4.6990   -1.0150    0.5320 H   0  0  0  0  0  0
    3.6770   -0.0430    1.5750 H   0  0  0  0  0  0
    3.7500    0.6450   -0.4430 C   0  0  0  0  0  0
    3.9780    0.2620   -1.4420 H   0  0  0  0  0  0
    4.5640    1.3360   -0.1930 H   0  0  0  0  0  0
    2.4330    1.4180   -0.4440 C   0  0  0  0  0  0
    2.5230    2.2010   -1.2030 H   0  0  0  0  0  0
    2.3290    1.9160    0.5280 H   0  0  0  0  0  0
    1.5350    4.7540   -2.5700 C   0  0  0  0  0  0
    1.8490    5.7320   -2.9730 H   0  0  0  0  0  0
    1.4420    3.7800   -3.3090 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  1 53  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 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 20  1  0  0  0
 13 14  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
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 56 57  1  0  0  0
 56 58  2  0  0  0
M  END
> <s_m_entry_id>
865

> <s_m_entry_name>
CamMedNP_druglike.876

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.498

> <r_qp_dipole>
     3.461

> <r_qp_SASA>
   581.071

> <r_qp_FOSA>
   462.424

> <r_qp_FISA>
    87.721

> <r_qp_PISA>
    30.926

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1130.756

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0105960

> <r_qp_ACxDN^.5/SA>
   0.0092930

> <r_qp_glob>
   0.9033340

> <r_qp_QPpolrz>
    34.899

> <r_qp_QPlogPC16>
     9.946

> <r_qp_QPlogPoct>
    15.527

> <r_qp_QPlogPw>
     7.164

> <r_qp_QPlogPo/w>
     3.584

> <r_qp_QPlogS>
    -3.789

> <r_qp_CIQPlogS>
    -3.878

> <r_qp_QPlogHERG>
    -3.244

> <r_qp_QPPCaco>
  1458.949

> <r_qp_QPlogBB>
    -0.575

> <r_qp_QPPMDCK>
   744.146

> <r_qp_QPlogKp>
    -2.355

> <r_qp_IP(eV)>
     9.797

> <r_qp_EA(eV)>
     0.069

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.377

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.547

> <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>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.240106

$$$$
PTA_UDS_243
                    3D
 Structure written by MMmdl.
 50 51  0  0  1  0            999 V2000
    1.3660    0.7240   -0.3000 C   0  0  1  0  0  0
    1.3610    0.8390   -1.8440 C   0  0  0  0  0  0
    2.1570    0.2640   -2.3120 H   0  0  0  0  0  0
    1.5300    1.8710   -2.1680 H   0  0  0  0  0  0
    0.4230    0.5110   -2.2950 H   0  0  0  0  0  0
    0.1560    1.5550    0.3440 C   0  0  1  0  0  0
   -0.2520    2.8750   -0.3720 C   0  0  0  0  0  0
    0.7810    3.9710   -0.2940 C   0  0  0  0  0  0
    1.2000    4.0890    0.7070 H   0  0  0  0  0  0
    1.2280    4.7860   -1.2650 C   0  0  0  0  0  0
   -1.1510    3.2810    0.1130 H   0  0  0  0  0  0
   -0.5530    2.6510   -1.3990 H   0  0  0  0  0  0
    0.4820    1.8360    1.3580 H   0  0  0  0  0  0
   -1.0990    0.7030    0.5540 C   0  0  0  0  0  0
   -1.9570    0.9410    1.5620 C   0  0  0  0  0  0
   -2.8310    0.3170    1.7230 H   0  0  0  0  0  0
   -1.8070    1.7660    2.2520 H   0  0  0  0  0  0
   -1.2870   -0.4630   -0.3700 C   0  0  0  0  0  0
   -1.4500   -0.0850   -1.3850 H   0  0  0  0  0  0
   -2.1940   -1.0320   -0.1270 H   0  0  0  0  0  0
   -0.0840   -1.4130   -0.3410 C   0  0  0  0  0  0
    0.0500   -1.8090   -1.3530 H   0  0  0  0  0  0
   -0.3420   -2.2710    0.2910 H   0  0  0  0  0  0
    1.2230   -0.7700    0.1910 C   0  0  1  0  0  0
    1.0740   -0.6770    1.2810 H   0  0  0  0  0  0
    2.4850   -1.7060    0.0770 C   0  0  0  0  0  0
    2.7650   -2.2670   -1.3320 C   0  0  0  0  0  0
    3.0390   -1.5020   -2.0560 H   0  0  0  0  0  0
    1.9130   -2.8260   -1.7310 H   0  0  0  0  0  0
    3.6080   -2.9680   -1.3040 H   0  0  0  0  0  0
    2.2880   -2.9420    0.9960 C   0  0  0  0  0  0
    1.4810   -3.5890    0.6380 H   0  0  0  0  0  0
    2.0490   -2.6430    2.0230 H   0  0  0  0  0  0
    3.1980   -3.5520    1.0370 H   0  0  0  0  0  0
    3.7370   -0.9560    0.5910 C   0  0  0  0  0  0
    4.6400   -1.5540    0.4150 H   0  0  0  0  0  0
    3.6670   -0.8280    1.6800 H   0  0  0  0  0  0
    3.9190    0.4180   -0.0390 C   0  0  0  0  0  0
    4.1150    0.3320   -1.1120 H   0  0  0  0  0  0
    4.8080    0.8920    0.3950 H   0  0  0  0  0  0
    2.7090    1.3070    0.2230 C   0  0  0  0  0  0
    2.9060    2.2870   -0.2240 H   0  0  0  0  0  0
    2.6430    1.4720    1.3070 H   0  0  0  0  0  0
    0.6500    4.7460   -2.6230 C   0  0  0  0  0  0
   -0.3220    4.2440   -2.7290 H   0  0  0  0  0  0
    1.2040    5.2260   -3.6060 O   0  0  0  0  0  0
    2.2740    5.7810   -0.9490 C   0  0  0  0  0  0
    2.4200    6.8650   -1.4920 O   0  0  0  0  0  0
    3.1090    5.3850    0.0380 O   0  0  0  0  0  0
    3.7510    6.1210    0.1260 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 41  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 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 44  1  0  0  0
 10 47  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 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
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 35  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
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 47 48  2  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
866

> <s_m_entry_name>
CamMedNP_druglike.877

> <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>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   304.428

> <r_qp_dipole>
     6.668

> <r_qp_SASA>
   545.152

> <r_qp_FOSA>
   359.408

> <r_qp_FISA>
   153.533

> <r_qp_PISA>
    32.211

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1021.032

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0435510

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8995130

> <r_qp_QPpolrz>
    32.447

> <r_qp_QPlogPC16>
     9.203

> <r_qp_QPlogPoct>
    12.742

> <r_qp_QPlogPw>
     4.367

> <r_qp_QPlogPo/w>
     3.986

> <r_qp_QPlogS>
    -4.326

> <r_qp_CIQPlogS>
    -4.163

> <r_qp_QPlogHERG>
    -1.504

> <r_qp_QPPCaco>
    87.811

> <r_qp_QPlogBB>
    -0.943

> <r_qp_QPPMDCK>
    45.382

> <r_qp_QPlogKp>
    -3.852

> <r_qp_IP(eV)>
    10.123

> <r_qp_EA(eV)>
     0.766

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.449

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.071

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.334

> <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>
9

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.002023

$$$$
AN_UY_116_1
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    1.3070    0.5050   -0.6790 C   0  0  1  0  0  0
    1.1590    0.6140   -2.2190 C   0  0  0  0  0  0
    1.9170    0.0440   -2.7590 H   0  0  0  0  0  0
    1.2350    1.6540   -2.5560 H   0  0  0  0  0  0
    0.1900    0.2740   -2.5770 H   0  0  0  0  0  0
    0.2590    1.4510   -0.0280 C   0  0  0  0  0  0
    0.3240    2.4540   -0.4670 H   0  0  0  0  0  0
    0.4840    1.5720    1.0400 H   0  0  0  0  0  0
   -1.1760    0.9500   -0.1430 C   0  0  0  0  0  0
   -1.5010    0.9300   -1.1880 H   0  0  0  0  0  0
   -1.8410    1.6550    0.3700 H   0  0  0  0  0  0
   -1.3280   -0.4250    0.4970 C   0  0  0  0  0  0
   -0.4000   -1.5030   -0.1160 C   0  0  0  0  0  0
   -0.9780   -1.9670   -1.4690 C   0  0  0  0  0  0
   -1.1260   -1.1540   -2.1780 H   0  0  0  0  0  0
   -1.9660   -2.4220   -1.3270 H   0  0  0  0  0  0
   -0.3530   -2.7280   -1.9450 H   0  0  0  0  0  0
   -0.4610   -2.7410    0.8180 C   0  0  0  0  0  0
   -0.0410   -2.5190    1.8060 H   0  0  0  0  0  0
    0.0900   -3.5910    0.4010 H   0  0  0  0  0  0
   -1.4960   -3.0700    0.9710 H   0  0  0  0  0  0
   -2.3770   -0.7400    0.4260 H   0  0  0  0  0  0
   -1.1150   -0.3270    1.5710 H   0  0  0  0  0  0
    2.0940   -1.9420   -0.8130 C   0  0  0  0  0  0
    4.6260    2.8040   -0.5060 C   0  0  2  0  0  0
    1.0790   -0.9650   -0.1620 C   0  0  1  0  0  0
    1.3640   -0.9210    0.9040 H   0  0  0  0  0  0
    1.7540   -2.2700   -1.8000 H   0  0  0  0  0  0
    2.1630   -2.8470   -0.1970 H   0  0  0  0  0  0
    3.5060   -1.3600   -0.9720 C   0  0  0  0  0  0
    3.6690   -1.0230   -2.0020 H   0  0  0  0  0  0
    4.2410   -2.1570   -0.8100 H   0  0  0  0  0  0
    3.7200   -0.2030   -0.0390 C   0  0  0  0  0  0
    4.6080   -0.2820    0.9670 C   0  0  0  0  0  0
    5.2380   -1.1560    1.1000 H   0  0  0  0  0  0
    4.7220    0.5170    1.6920 H   0  0  0  0  0  0
    2.7680    0.9780   -0.2040 C   0  0  1  0  0  0
    3.3470    2.1400   -1.0570 C   0  0  0  0  0  0
    4.6490    4.1420   -1.0130 O   0  0  0  0  0  0
    5.1950    4.6800   -0.4170 H   0  0  0  0  0  0
    5.9410    2.1900   -0.8760 C   0  0  0  0  0  0
    4.5400    2.8750    0.5850 H   0  0  0  0  0  0
    2.5780    2.9210   -1.1230 H   0  0  0  0  0  0
    3.5170    1.8170   -2.0910 H   0  0  0  0  0  0
    2.6390    1.3900    0.8090 H   0  0  0  0  0  0
    6.2240    1.2820   -1.8120 C   0  0  0  0  0  0
    7.6620    1.0160   -1.7360 C   0  0  0  0  0  0
    8.2640    0.2310   -2.4480 O   0  0  0  0  0  0
    8.2040    1.7800   -0.7480 O   0  0  0  0  0  0
    7.1750    2.5680   -0.1480 C   0  0  0  0  0  0
    7.4220    3.6260   -0.2700 H   0  0  0  0  0  0
    7.1160    2.3230    0.9160 H   0  0  0  0  0  0
    5.5740    0.7950   -2.5170 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 37  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 22  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 26  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 26  1  0  0  0
 24 28  1  0  0  0
 24 29  1  0  0  0
 24 30  1  0  0  0
 25 38  1  0  0  0
 25 39  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 26 27  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 41 46  2  0  0  0
 41 50  1  0  0  0
 46 47  1  0  0  0
 46 53  1  0  0  0
 47 48  2  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
M  END
> <s_m_entry_id>
867

> <s_m_entry_name>
CamMedNP_druglike.878

> <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>
   318.455

> <r_qp_dipole>
     6.377

> <r_qp_SASA>
   531.829

> <r_qp_FOSA>
   393.008

> <r_qp_FISA>
   111.086

> <r_qp_PISA>
    27.735

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1028.574

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0395400

> <r_qp_ACxDN^.5/SA>
   0.0088370

> <r_qp_glob>
   0.9265810

> <r_qp_QPpolrz>
    32.706

> <r_qp_QPlogPC16>
     9.304

> <r_qp_QPlogPoct>
    15.014

> <r_qp_QPlogPw>
     7.155

> <r_qp_QPlogPo/w>
     3.072

> <r_qp_QPlogS>
    -3.665

> <r_qp_CIQPlogS>
    -4.063

> <r_qp_QPlogHERG>
    -2.852

> <r_qp_QPPCaco>
   875.935

> <r_qp_QPlogBB>
    -0.540

> <r_qp_QPPMDCK>
   428.715

> <r_qp_QPlogKp>
    -3.085

> <r_qp_IP(eV)>
    10.039

> <r_qp_EA(eV)>
     0.491

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.375

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.995

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.056617

$$$$
PTA_UDS_132
                    3D
 Structure written by MMmdl.
 59 61  0  0  1  0            999 V2000
    1.3140    0.5620   -0.6820 C   0  0  1  0  0  0
    1.5420    0.1630   -2.1600 C   0  0  0  0  0  0
    2.5640   -0.1600   -2.3590 H   0  0  0  0  0  0
    1.3880    1.0110   -2.8340 H   0  0  0  0  0  0
    0.8910   -0.6460   -2.4900 H   0  0  0  0  0  0
   -0.0490    1.4230   -0.5350 C   0  0  1  0  0  0
   -0.0200    2.7180   -1.3970 C   0  0  0  0  0  0
   -0.9040    3.8410   -0.9510 C   0  0  0  0  0  0
   -0.3920    4.7780   -0.7310 H   0  0  0  0  0  0
   -2.2400    3.7910   -0.8820 C   0  0  0  0  0  0
   -0.2190    2.5200   -2.4530 H   0  0  0  0  0  0
    0.9860    3.1450   -1.3910 H   0  0  0  0  0  0
   -0.0360    1.7680    0.5110 H   0  0  0  0  0  0
   -1.3810    0.5740   -0.6690 C   0  0  1  0  0  0
   -1.2700   -0.7060    0.2130 C   0  0  0  0  0  0
   -1.2700   -0.4420    1.2750 H   0  0  0  0  0  0
   -2.1420   -1.3570    0.0640 H   0  0  0  0  0  0
   -0.0040   -1.5270   -0.0100 C   0  0  0  0  0  0
    0.0200   -1.9400   -1.0230 H   0  0  0  0  0  0
   -0.0590   -2.3880    0.6630 H   0  0  0  0  0  0
    1.2290   -0.6670    0.2980 C   0  0  1  0  0  0
    1.0300   -0.2170    1.2860 H   0  0  0  0  0  0
    2.5460   -1.4930    0.5340 C   0  0  0  0  0  0
    2.9500   -2.3970   -0.6450 C   0  0  0  0  0  0
    2.1240   -3.0410   -0.9630 H   0  0  0  0  0  0
    3.7770   -3.0590   -0.3570 H   0  0  0  0  0  0
    3.3020   -1.8430   -1.5140 H   0  0  0  0  0  0
    2.3700   -2.4310    1.7600 C   0  0  0  0  0  0
    1.9820   -1.8870    2.6280 H   0  0  0  0  0  0
    3.3290   -2.8760    2.0540 H   0  0  0  0  0  0
    1.6900   -3.2620    1.5480 H   0  0  0  0  0  0
    3.6960   -0.5210    0.8920 C   0  0  0  0  0  0
    3.5240   -0.1110    1.8970 H   0  0  0  0  0  0
    4.6490   -1.0620    0.9460 H   0  0  0  0  0  0
    3.8400    0.6470   -0.0680 C   0  0  0  0  0  0
    4.2110    0.2980   -1.0370 H   0  0  0  0  0  0
    4.6110    1.3280    0.3150 H   0  0  0  0  0  0
    2.5360    1.4270   -0.2330 C   0  0  0  0  0  0
    2.7360    2.2270   -0.9540 H   0  0  0  0  0  0
    2.3030    1.9160    0.7220 H   0  0  0  0  0  0
   -2.9600    5.0370   -0.5120 C   0  0  0  0  0  0
   -4.0550    4.9980   -0.6300 H   0  0  0  0  0  0
   -2.4110    6.0550   -0.1040 O   0  0  0  0  0  0
   -2.7200    1.3430   -0.2640 C   0  0  1  0  0  0
   -3.5370    0.6290   -0.4570 H   0  0  0  0  0  0
   -2.8320    1.6960    1.2470 C   0  0  0  0  0  0
   -4.1900    2.2620    1.6630 C   0  0  0  0  0  0
   -4.2030    2.4150    3.0770 O   0  0  0  0  0  0
   -5.0720    2.7770    3.3200 H   0  0  0  0  0  0
   -4.9980    1.5790    1.3820 H   0  0  0  0  0  0
   -4.3800    3.2420    1.2200 H   0  0  0  0  0  0
   -2.0410    2.3910    1.5510 H   0  0  0  0  0  0
   -2.6830    0.8050    1.8630 H   0  0  0  0  0  0
   -3.0490    2.5640   -1.1660 C   0  0  0  0  0  0
   -2.9510    2.3110   -2.2270 H   0  0  0  0  0  0
   -4.1160    2.7910   -1.0500 H   0  0  0  0  0  0
   -1.6480    0.0390   -2.0900 C   0  0  0  0  0  0
   -2.2720   -0.8710   -2.1430 H   0  0  0  0  0  0
   -1.3080    0.5790   -3.1370 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 38  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 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 41  1  0  0  0
 10 54  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 57  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 32  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 54  1  0  0  0
 46 47  1  0  0  0
 46 52  1  0  0  0
 46 53  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 47 51  1  0  0  0
 48 49  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 57 58  1  0  0  0
 57 59  2  0  0  0
M  END
> <s_m_entry_id>
868

> <s_m_entry_name>
CamMedNP_druglike.879

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   346.509

> <r_qp_dipole>
     4.927

> <r_qp_SASA>
   571.191

> <r_qp_FOSA>
   413.881

> <r_qp_FISA>
   150.205

> <r_qp_PISA>
     7.105

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.755

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0216980

> <r_qp_ACxDN^.5/SA>
   0.0099790

> <r_qp_glob>
   0.9124460

> <r_qp_QPpolrz>
    35.476

> <r_qp_QPlogPC16>
    10.151

> <r_qp_QPlogPoct>
    16.405

> <r_qp_QPlogPw>
     8.140

> <r_qp_QPlogPo/w>
     2.929

> <r_qp_QPlogS>
    -3.839

> <r_qp_CIQPlogS>
    -3.743

> <r_qp_QPlogHERG>
    -2.983

> <r_qp_QPPCaco>
   372.827

> <r_qp_QPlogBB>
    -0.941

> <r_qp_QPPMDCK>
   170.294

> <r_qp_QPlogKp>
    -3.783

> <r_qp_IP(eV)>
     9.992

> <r_qp_EA(eV)>
     0.065

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.377

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.123

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.011

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.008286

$$$$
PTA_UDS_138
                    3D
 Structure written by MMmdl.
 55 56  0  0  1  0            999 V2000
    1.1200   -0.1710   -0.1470 C   0  0  1  0  0  0
    0.3260   -1.3130   -0.8310 C   0  0  0  0  0  0
    0.9120   -1.8540   -1.5730 H   0  0  0  0  0  0
   -0.5360   -0.9190   -1.3810 H   0  0  0  0  0  0
   -0.0570   -2.0500   -0.1210 H   0  0  0  0  0  0
    0.1240    0.6750    0.7680 C   0  0  1  0  0  0
   -0.9690    1.4570   -0.0220 C   0  0  0  0  0  0
   -0.5020    2.0210   -0.8350 H   0  0  0  0  0  0
   -1.6860    2.4900    0.8170 C   0  0  0  0  0  0
   -1.0280    3.0850    1.4530 H   0  0  0  0  0  0
   -3.0080    2.7450    0.8480 C   0  0  0  0  0  0
   -4.0920    2.0900    0.0440 C   0  0  1  0  0  0
   -3.6820    1.3560   -0.6560 H   0  0  0  0  0  0
   -4.9620    1.4260    0.9490 O   0  0  0  0  0  0
   -5.3720    0.6960    0.4580 H   0  0  0  0  0  0
   -4.7840    3.1070   -0.6740 O   0  0  0  0  0  0
   -5.6200    2.5880   -1.6980 C   0  0  0  0  0  0
   -6.1050    3.4280   -2.2030 H   0  0  0  0  0  0
   -6.3960    1.9420   -1.2770 H   0  0  0  0  0  0
   -5.0280    2.0360   -2.4350 H   0  0  0  0  0  0
   -1.6680    0.7590   -0.4860 H   0  0  0  0  0  0
    0.7340    1.4520    1.2560 H   0  0  0  0  0  0
   -0.3900   -0.2240    1.9010 C   0  0  0  0  0  0
   -1.6700   -0.5600    2.1310 C   0  0  0  0  0  0
   -1.9390   -1.2130    2.9570 H   0  0  0  0  0  0
   -2.4900   -0.2150    1.5160 H   0  0  0  0  0  0
    0.7050   -0.7750    2.7810 C   0  0  0  0  0  0
    1.1860    0.0580    3.3100 H   0  0  0  0  0  0
    0.3060   -1.4430    3.5540 H   0  0  0  0  0  0
    1.7490   -1.5360    1.9600 C   0  0  0  0  0  0
    1.3150   -2.4700    1.5890 H   0  0  0  0  0  0
    2.5560   -1.8200    2.6420 H   0  0  0  0  0  0
    2.2910   -0.6790    0.7930 C   0  0  1  0  0  0
    2.6750    0.2380    1.2720 H   0  0  0  0  0  0
    3.5580   -1.2850    0.0860 C   0  0  0  0  0  0
    3.3620   -2.7100   -0.4640 C   0  0  0  0  0  0
    2.9890   -3.3950    0.3040 H   0  0  0  0  0  0
    4.3160   -3.1210   -0.8170 H   0  0  0  0  0  0
    2.6860   -2.7560   -1.3160 H   0  0  0  0  0  0
    4.7330   -1.3700    1.0970 C   0  0  0  0  0  0
    4.8940   -0.4120    1.6050 H   0  0  0  0  0  0
    5.6700   -1.6320    0.5900 H   0  0  0  0  0  0
    4.5620   -2.1330    1.8620 H   0  0  0  0  0  0
    4.0180   -0.3340   -1.0460 C   0  0  0  0  0  0
    4.4440    0.5780   -0.6030 H   0  0  0  0  0  0
    4.8280   -0.7960   -1.6250 H   0  0  0  0  0  0
    2.9060    0.0840   -1.9950 C   0  0  0  0  0  0
    2.5660   -0.7720   -2.5870 H   0  0  0  0  0  0
    3.3070    0.8070   -2.7160 H   0  0  0  0  0  0
    1.7360    0.7270   -1.2530 C   0  0  0  0  0  0
    0.9800    0.9950   -1.9990 H   0  0  0  0  0  0
    2.0840    1.6680   -0.8070 H   0  0  0  0  0  0
   -3.4740    3.8100    1.7780 C   0  0  0  0  0  0
   -4.5670    3.9510    1.8210 H   0  0  0  0  0  0
   -2.7270    4.5010    2.4650 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  1 50  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 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 53  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
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 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
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
M  END
> <s_m_entry_id>
869

> <s_m_entry_name>
CamMedNP_druglike.880

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   320.471

> <r_qp_dipole>
     6.742

> <r_qp_SASA>
   600.778

> <r_qp_FOSA>
   474.961

> <r_qp_FISA>
   101.381

> <r_qp_PISA>
    24.435

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1111.081

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.400

> <r_qp_dip^2/V>
   0.0409150

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8635380

> <r_qp_QPpolrz>
    34.692

> <r_qp_QPlogPC16>
     9.472

> <r_qp_QPlogPoct>
    13.827

> <r_qp_QPlogPw>
     5.031

> <r_qp_QPlogPo/w>
     3.728

> <r_qp_QPlogS>
    -4.321

> <r_qp_CIQPlogS>
    -3.854

> <r_qp_QPlogHERG>
    -3.857

> <r_qp_QPPCaco>
  1082.678

> <r_qp_QPlogBB>
    -0.704

> <r_qp_QPPMDCK>
   539.063

> <r_qp_QPlogKp>
    -2.726

> <r_qp_IP(eV)>
     9.864

> <r_qp_EA(eV)>
     0.106

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.412

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.544

> <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>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.028752

$$$$
UB_MBA_003
                    3D
 Structure written by MMmdl.
 49 53  0  0  1  0            999 V2000
    5.5010    1.9460   -2.7280 C   0  0  0  0  0  0
    6.0020    1.9700   -1.7630 H   0  0  0  0  0  0
    5.0160    0.7310   -3.2160 C   0  0  0  0  0  0
    5.2360   -0.3400   -2.3900 O   0  0  0  0  0  0
    5.0280   -2.3470   -2.0750 H   0  0  0  0  0  0
    5.2720   -1.9030   -3.7680 H   0  0  0  0  0  0
    3.6840   -1.6110   -2.9560 H   0  0  0  0  0  0
    4.3690    0.6840   -4.4570 C   0  0  0  0  0  0
    3.9800   -0.2400   -4.8670 H   0  0  0  0  0  0
    4.2140    1.8700   -5.2100 C   0  0  0  0  0  0
    4.7090    3.0720   -4.6840 C   0  0  0  0  0  0
    5.3580    3.1380   -3.4470 C   0  0  0  0  0  0
    5.7390    4.0740   -3.0520 H   0  0  0  0  0  0
    3.6240    2.1720   -6.4720 C   0  0  0  0  0  0
    3.7790    3.5430   -6.6480 C   0  0  0  0  0  0
    4.4330    4.0780   -5.5900 N   0  0  0  0  0  0
    4.6860    5.0500   -5.4710 H   0  0  0  0  0  0
    2.8770    1.2770   -7.4670 C   0  0  0  0  0  0
    1.8030    1.4510   -7.3090 H   0  0  0  0  0  0
    3.0580    0.2300   -7.1930 H   0  0  0  0  0  0
    3.1630    1.4140   -9.0220 C   0  0  0  0  0  0
    3.3090    2.6960   -9.7750 N   0  0  0  0  0  0
    2.4120    0.8080   -9.5450 H   0  0  0  0  0  0
    4.1090    0.8790   -9.1890 H   0  0  0  0  0  0
    4.2340    3.5880   -9.0660 C   0  0  2  0  0  0
    5.1070    3.0370   -8.6970 H   0  0  0  0  0  0
    3.3610    4.1530   -7.9100 C   0  0  2  0  0  0
    2.4130    3.5900   -7.8640 H   0  0  0  0  0  0
    4.7730   -1.6070   -2.8400 C   0  0  0  0  0  0
    2.0680    3.4760  -10.0890 C   0  0  0  0  0  0
    1.8250    3.3120  -11.1450 H   0  0  0  0  0  0
    1.2060    3.1290   -9.5050 H   0  0  0  0  0  0
    4.7440    4.6980  -10.0340 C   0  0  1  0  0  0
    5.6730    4.1900  -11.1540 C   0  0  0  0  0  0
    6.9680    3.5750  -10.6420 C   0  0  0  0  0  0
    7.6360    3.3560  -11.4820 H   0  0  0  0  0  0
    6.7860    2.6340  -10.1150 H   0  0  0  0  0  0
    7.4890    4.2590   -9.9650 H   0  0  0  0  0  0
    5.9320    5.0340  -11.8050 H   0  0  0  0  0  0
    5.1540    3.4570  -11.7830 H   0  0  0  0  0  0
    5.3130    5.4210   -9.4340 H   0  0  0  0  0  0
    3.5340    5.4380  -10.6490 C   0  0  0  0  0  0
    3.3890    5.1760  -11.7040 H   0  0  0  0  0  0
    3.7030    6.5210  -10.6140 H   0  0  0  0  0  0
    2.2870    5.0530   -9.8410 C   0  0  2  0  0  0
    1.4140    5.6200  -10.1790 H   0  0  0  0  0  0
    2.6220    5.3840   -8.3320 C   0  0  0  0  0  0
    1.6970    5.5240   -7.7600 H   0  0  0  0  0  0
    3.2150    6.2980   -8.2220 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  8  1  0  0  0
  4 29  1  0  0  0
  5 29  1  0  0  0
  6 29  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 22 25  1  0  0  0
 22 30  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 33  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 45  1  0  0  0
 33 34  1  0  0  0
 33 41  1  0  0  0
 33 42  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 40  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
M  END
> <s_m_entry_id>
870

> <s_m_entry_name>
CamMedNP_druglike.881

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   310.438

> <r_qp_dipole>
     2.789

> <r_qp_SASA>
   570.595

> <r_qp_FOSA>
   430.003

> <r_qp_FISA>
    20.929

> <r_qp_PISA>
   119.663

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1030.250

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0075490

> <r_qp_ACxDN^.5/SA>
   0.0048190

> <r_qp_glob>
   0.8645670

> <r_qp_QPpolrz>
    34.935

> <r_qp_QPlogPC16>
     9.057

> <r_qp_QPlogPoct>
    13.883

> <r_qp_QPlogPw>
     5.781

> <r_qp_QPlogPo/w>
     4.004

> <r_qp_QPlogS>
    -4.125

> <r_qp_CIQPlogS>
    -3.789

> <r_qp_QPlogHERG>
    -5.020

> <r_qp_QPPCaco>
  1564.328

> <r_qp_QPlogBB>
     0.655

> <r_qp_QPPMDCK>
   887.718

> <r_qp_QPlogKp>
    -3.354

> <r_qp_IP(eV)>
     8.022

> <r_qp_EA(eV)>
    -0.022

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.812

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    26.943

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.010294

$$$$
BNG_UY_112
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    1.8370    3.4900   -0.2520 C   0  0  0  0  0  0
    0.5380    3.3620   -0.7580 C   0  0  0  0  0  0
    0.3150    2.6350   -1.5370 H   0  0  0  0  0  0
   -0.4890    4.1700   -0.2680 C   0  0  0  0  0  0
   -1.4960    4.0680   -0.6630 H   0  0  0  0  0  0
   -0.2220    5.1080    0.7270 C   0  0  0  0  0  0
   -1.0200    5.7390    1.1100 H   0  0  0  0  0  0
    1.0730    5.2380    1.2310 C   0  0  0  0  0  0
    1.2720    5.9740    2.0080 H   0  0  0  0  0  0
    2.1000    4.4250    0.7380 C   0  0  0  0  0  0
    3.4580    4.5670    1.2690 C   0  0  0  0  0  0
    3.6950    5.4130    2.1250 O   0  0  0  0  0  0
    4.5260    3.6840    0.7730 C   0  0  0  0  0  0
    4.2860    2.7170   -0.2120 C   0  0  0  0  0  0
    2.9150    2.6340   -0.7830 C   0  0  0  0  0  0
    2.6400    1.8780   -1.7060 O   0  0  0  0  0  0
    5.8000    3.8360    1.3250 C   0  0  0  0  0  0
    5.9900    4.5850    2.0910 H   0  0  0  0  0  0
    6.8440    3.0280    0.8940 C   0  0  0  0  0  0
    7.8290    3.1680    1.3350 H   0  0  0  0  0  0
    6.6380    2.0470   -0.0890 C   0  0  0  0  0  0
    5.3420    1.8640   -0.6410 C   0  0  0  0  0  0
    5.0980    0.7860   -1.6720 C   0  0  0  0  0  0
    4.8800    1.2370   -2.6450 H   0  0  0  0  0  0
    4.2750    0.1370   -1.3560 H   0  0  0  0  0  0
    5.9480    0.1160   -1.8170 H   0  0  0  0  0  0
    9.1590   -0.9110   -0.0590 C   0  0  2  0  0  0
   10.0660   -0.3050    0.0420 H   0  0  0  0  0  0
    9.0610   -1.3060   -1.4250 O   0  0  0  0  0  0
    8.3190   -1.9300   -1.5060 H   0  0  0  0  0  0
    9.2930   -2.1560    0.8080 C   0  0  0  0  0  0
    8.4170   -2.8050    0.7050 H   0  0  0  0  0  0
    9.4120   -1.8940    1.8640 H   0  0  0  0  0  0
   10.1610   -2.7470    0.4950 H   0  0  0  0  0  0
    7.9320   -0.0820    0.3290 C   0  0  0  0  0  0
    7.9760    0.1580    1.3990 H   0  0  0  0  0  0
    7.0230   -0.6760    0.1720 H   0  0  0  0  0  0
    7.8430    1.2140   -0.4860 C   0  0  0  0  0  0
    7.8300    1.0200   -1.5630 H   0  0  0  0  0  0
    8.7560    1.8040   -0.3260 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 22  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  2  0  0  0
 21 38  1  0  0  0
 22 23  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 31  1  0  0  0
 27 35  1  0  0  0
 29 30  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
 38 39  1  0  0  0
 38 40  1  0  0  0
M  END
> <s_m_entry_id>
871

> <s_m_entry_name>
CamMedNP_druglike.882

> <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>
-1

> <r_qp_mol_MW>
   294.349

> <r_qp_dipole>
     2.317

> <r_qp_SASA>
   558.092

> <r_qp_FOSA>
   206.966

> <r_qp_FISA>
   112.019

> <r_qp_PISA>
   239.107

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   971.246

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0055270

> <r_qp_ACxDN^.5/SA>
   0.0102130

> <r_qp_glob>
   0.8498560

> <r_qp_QPpolrz>
    32.430

> <r_qp_QPlogPC16>
     9.928

> <r_qp_QPlogPoct>
    15.084

> <r_qp_QPlogPw>
     9.647

> <r_qp_QPlogPo/w>
     2.624

> <r_qp_QPlogS>
    -3.777

> <r_qp_CIQPlogS>
    -3.788

> <r_qp_QPlogHERG>
    -5.102

> <r_qp_QPPCaco>
   858.268

> <r_qp_QPlogBB>
    -0.712

> <r_qp_QPPMDCK>
   419.377

> <r_qp_QPlogKp>
    -2.358

> <r_qp_IP(eV)>
     9.720

> <r_qp_EA(eV)>
     1.394

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.001

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.817

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.863

> <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>
22

> <r_qp_Jm>
0.216041

$$$$
PTA_UDS_145
                    3D
 Structure written by MMmdl.
 44 44  0  0  1  0            999 V2000
    1.2980    0.6410   -0.9620 C   0  0  0  0  0  0
    2.5560    1.4750   -0.9570 C   0  0  0  0  0  0
    3.3330    1.3020    0.3460 C   0  0  0  0  0  0
    3.6050    0.2500    0.4880 H   0  0  0  0  0  0
    2.7210    1.6170    1.1990 H   0  0  0  0  0  0
    2.2950    2.5300   -1.1110 H   0  0  0  0  0  0
    3.1820    1.1990   -1.8150 H   0  0  0  0  0  0
    0.1020    1.1550   -0.4320 C   0  0  0  0  0  0
    0.1100    2.1680   -0.0410 H   0  0  0  0  0  0
   -1.0630    0.3810   -0.4120 C   0  0  0  0  0  0
   -2.2740    0.7950    0.0810 O   0  0  0  0  0  0
   -2.3500    2.1120    0.6100 C   0  0  0  0  0  0
   -3.3760    2.2750    0.9540 H   0  0  0  0  0  0
   -2.1350    2.8600   -0.1590 H   0  0  0  0  0  0
   -1.6880    2.2290    1.4740 H   0  0  0  0  0  0
   -1.0160   -0.9210   -0.9280 C   0  0  0  0  0  0
   -2.1500   -1.6900   -0.9130 O   0  0  0  0  0  0
   -1.9560   -2.5480   -1.3210 H   0  0  0  0  0  0
    0.1660   -1.4460   -1.4520 C   0  0  0  0  0  0
    0.2080   -2.4550   -1.8500 H   0  0  0  0  0  0
    1.3210   -0.6650   -1.4670 C   0  0  0  0  0  0
    2.2400   -1.0820   -1.8740 H   0  0  0  0  0  0
    4.6120    2.1210    0.3620 C   0  0  0  0  0  0
    5.4280    2.0380    1.6490 C   0  0  0  0  0  0
    5.3740    1.0110    2.0260 H   0  0  0  0  0  0
    4.9640    2.6990    2.3880 H   0  0  0  0  0  0
    4.9350    2.8360   -0.5870 O   0  0  0  0  0  0
    6.8540    2.4460    1.4270 C   0  0  0  0  0  0
    7.0170    3.4630    1.0750 H   0  0  0  0  0  0
    7.9070    1.6380    1.6280 C   0  0  0  0  0  0
    7.7510    0.6210    1.9820 H   0  0  0  0  0  0
    9.3330    2.0540    1.4010 C   0  0  0  0  0  0
    9.9870    1.2160    0.3010 C   0  0  0  0  0  0
   11.4420    1.6300    0.0790 C   0  0  0  0  0  0
   12.0980    0.8000   -1.0130 C   0  0  0  0  0  0
   13.1370    1.1130   -1.1550 H   0  0  0  0  0  0
   11.5740    0.9210   -1.9670 H   0  0  0  0  0  0
   12.0960   -0.2640   -0.7520 H   0  0  0  0  0  0
   12.0090    1.5120    1.0090 H   0  0  0  0  0  0
   11.4900    2.6900   -0.1980 H   0  0  0  0  0  0
    9.4270    1.3310   -0.6360 H   0  0  0  0  0  0
    9.9470    0.1530    0.5690 H   0  0  0  0  0  0
    9.8840    1.9300    2.3410 H   0  0  0  0  0  0
    9.3900    3.1180    1.1380 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  8  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 23  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 16  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
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 27  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 43  1  0  0  0
 32 44  1  0  0  0
 33 34  1  0  0  0
 33 41  1  0  0  0
 33 42  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 40  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>
872

> <s_m_entry_name>
CamMedNP_druglike.883

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   276.375

> <r_qp_dipole>
     3.085

> <r_qp_SASA>
   637.657

> <r_qp_FOSA>
   428.321

> <r_qp_FISA>
    91.773

> <r_qp_PISA>
   117.563

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1071.751

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0088780

> <r_qp_ACxDN^.5/SA>
   0.0054890

> <r_qp_glob>
   0.7942800

> <r_qp_QPpolrz>
    31.439

> <r_qp_QPlogPC16>
     9.834

> <r_qp_QPlogPoct>
    12.919

> <r_qp_QPlogPw>
     5.384

> <r_qp_QPlogPo/w>
     4.029

> <r_qp_QPlogS>
    -4.987

> <r_qp_CIQPlogS>
    -3.783

> <r_qp_QPlogHERG>
    -5.421

> <r_qp_QPPCaco>
  1335.426

> <r_qp_QPlogBB>
    -1.009

> <r_qp_QPPMDCK>
   676.286

> <r_qp_QPlogKp>
    -1.837

> <r_qp_IP(eV)>
     8.778

> <r_qp_EA(eV)>
    -0.153

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.422

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.260

> <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>
20

> <r_qp_Jm>
0.041457

$$$$
BNG_UY_113
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    2.3710    3.6290    0.1280 C   0  0  0  0  0  0
    1.0940    4.0960   -0.2100 C   0  0  0  0  0  0
    0.5940    3.7360   -1.1070 H   0  0  0  0  0  0
    0.4510    5.0300    0.6030 C   0  0  0  0  0  0
   -0.5400    5.3900    0.3370 H   0  0  0  0  0  0
    1.0790    5.5000    1.7550 C   0  0  0  0  0  0
    0.5780    6.2270    2.3900 H   0  0  0  0  0  0
    2.3500    5.0350    2.0930 C   0  0  0  0  0  0
    2.8310    5.4080    2.9960 H   0  0  0  0  0  0
    2.9940    4.0990    1.2760 C   0  0  0  0  0  0
    4.3280    3.6140    1.6390 C   0  0  0  0  0  0
    4.8620    4.0060    2.6700 O   0  0  0  0  0  0
    5.0180    2.6550    0.7570 C   0  0  0  0  0  0
    4.4100    2.1730   -0.4190 C   0  0  0  0  0  0
    3.0350    2.6370   -0.7360 C   0  0  0  0  0  0
    2.4150    2.2080   -1.7010 O   0  0  0  0  0  0
    6.3060    2.2460    1.1280 C   0  0  0  0  0  0
    6.7800    2.6380    2.0240 H   0  0  0  0  0  0
    6.9730    1.3380    0.3260 C   0  0  0  0  0  0
    6.3770    0.8490   -0.8470 C   0  0  0  0  0  0
    5.1060    1.2680   -1.2600 C   0  0  0  0  0  0
    4.5370    0.7500   -2.5540 C   0  0  0  0  0  0
    4.2530    1.5810   -3.2080 H   0  0  0  0  0  0
    3.6740    0.1050   -2.3600 H   0  0  0  0  0  0
    5.2600    0.1580   -3.1220 H   0  0  0  0  0  0
    8.3570    0.7760    0.5090 C   0  0  1  0  0  0
    9.2920    1.7190   -0.0050 O   0  0  0  0  0  0
   10.1750    1.3180    0.0440 H   0  0  0  0  0  0
    8.7300    0.4130    1.9400 C   0  0  0  0  0  0
    8.8040    1.3080    2.5680 H   0  0  0  0  0  0
    9.7130   -0.0700    1.9720 H   0  0  0  0  0  0
    7.9980   -0.2630    2.3950 H   0  0  0  0  0  0
    8.2970   -0.4550   -0.4140 C   0  0  0  0  0  0
    7.8910   -1.3200    0.1280 H   0  0  0  0  0  0
    9.2760   -0.7390   -0.8150 H   0  0  0  0  0  0
    7.3260   -0.0860   -1.5450 C   0  0  0  0  0  0
    6.8320   -0.9830   -1.9290 H   0  0  0  0  0  0
    7.8400    0.4380   -2.3580 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 21  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 26  1  0  0  0
 20 21  2  0  0  0
 20 36  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
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 33  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
M  END
> <s_m_entry_id>
873

> <s_m_entry_name>
CamMedNP_druglike.884

> <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>
   292.334

> <r_qp_dipole>
     2.588

> <r_qp_SASA>
   527.248

> <r_qp_FOSA>
   219.030

> <r_qp_FISA>
   112.849

> <r_qp_PISA>
   195.369

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   923.569

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0072500

> <r_qp_ACxDN^.5/SA>
   0.0090090

> <r_qp_glob>
   0.8698870

> <r_qp_QPpolrz>
    32.031

> <r_qp_QPlogPC16>
     9.244

> <r_qp_QPlogPoct>
    14.539

> <r_qp_QPlogPw>
     9.007

> <r_qp_QPlogPo/w>
     2.661

> <r_qp_QPlogS>
    -4.060

> <r_qp_CIQPlogS>
    -4.095

> <r_qp_QPlogHERG>
    -4.569

> <r_qp_QPPCaco>
   842.854

> <r_qp_QPlogBB>
    -0.491

> <r_qp_QPPMDCK>
   411.241

> <r_qp_QPlogKp>
    -2.815

> <r_qp_IP(eV)>
     9.650

> <r_qp_EA(eV)>
     1.357

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.192

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.890

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.042

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.039193

$$$$
SNG_UY_021
                    3D
 Structure written by MMmdl.
 53 54  0  0  1  0            999 V2000
    1.6360    0.4930   -0.1170 C   0  0  1  0  0  0
    1.6160    0.4780    0.9870 H   0  0  0  0  0  0
    0.3880    1.3060   -0.5190 C   0  0  0  0  0  0
    0.2490    1.3480   -1.6040 H   0  0  0  0  0  0
    0.4600    2.3350   -0.1550 H   0  0  0  0  0  0
   -0.8610    0.7180    0.0920 C   0  0  0  0  0  0
   -1.8510    1.4030    0.3300 O   0  0  0  0  0  0
   -0.9050   -0.7330    0.3490 C   0  0  0  0  0  0
   -1.8430   -1.1050    0.7450 H   0  0  0  0  0  0
    0.1270   -1.5420    0.0600 C   0  0  0  0  0  0
   -0.0600   -3.0300    0.2450 C   0  0  0  0  0  0
   -1.1180   -3.2990    0.3410 H   0  0  0  0  0  0
    0.4440   -3.3770    1.1520 H   0  0  0  0  0  0
    0.3310   -3.5890   -0.6110 H   0  0  0  0  0  0
    1.4640   -1.0170   -0.5280 C   0  0  1  0  0  0
    1.3210   -1.2220   -2.0560 C   0  0  0  0  0  0
    1.2100   -2.2830   -2.3090 H   0  0  0  0  0  0
    2.1870   -0.8690   -2.6110 H   0  0  0  0  0  0
    0.4430   -0.7110   -2.4660 H   0  0  0  0  0  0
    2.6810   -1.8400   -0.0100 C   0  0  0  0  0  0
    3.0630   -2.4910   -0.8080 H   0  0  0  0  0  0
    2.3970   -2.5200    0.8000 H   0  0  0  0  0  0
    3.8390   -1.0110    0.5380 C   0  0  0  0  0  0
    4.7090   -1.6660    0.6810 H   0  0  0  0  0  0
    3.5810   -0.6490    1.5410 H   0  0  0  0  0  0
    4.2180    0.1800   -0.3480 C   0  0  1  0  0  0
    4.8900   -0.2980   -1.6420 C   0  0  0  0  0  0
    5.3250    0.5370   -2.1990 H   0  0  0  0  0  0
    4.2150   -0.8370   -2.3040 H   0  0  0  0  0  0
    5.0280    0.6720    0.1950 H   0  0  0  0  0  0
    3.0240    1.2000   -0.4880 C   0  0  1  0  0  0
    2.9620    1.8620   -1.8820 C   0  0  0  0  0  0
    2.2470    2.6920   -1.9010 H   0  0  0  0  0  0
    2.6630    1.1640   -2.6660 H   0  0  0  0  0  0
    3.9290    2.2770   -2.1810 H   0  0  0  0  0  0
    3.2290    2.3520    0.5910 C   0  0  0  0  0  0
    3.4340    1.8950    1.5680 H   0  0  0  0  0  0
    2.2770    2.8780    0.7220 H   0  0  0  0  0  0
    4.2620    3.4710    0.3240 C   0  0  0  0  0  0
    4.0510    4.2860    1.0320 H   0  0  0  0  0  0
    4.0790    3.9220   -0.6580 H   0  0  0  0  0  0
    5.7250    3.1110    0.4940 C   0  0  0  0  0  0
    6.5480    3.1360   -0.5680 C   0  0  0  0  0  0
    6.1580    3.4140   -1.5430 H   0  0  0  0  0  0
    6.1430    2.8020    1.9090 C   0  0  0  0  0  0
    5.8930    1.7690    2.1670 H   0  0  0  0  0  0
    5.6250    3.4630    2.6120 H   0  0  0  0  0  0
    7.2100    2.9570    2.0860 H   0  0  0  0  0  0
    5.7180   -0.9780   -1.4080 H   0  0  0  0  0  0
    7.9700    2.7860   -0.5700 C   0  0  0  0  0  0
    8.6240    2.2500    0.3080 O   0  0  0  0  0  0
    8.5170    3.1370   -1.7510 O   0  0  0  0  0  0
    9.4590    2.8760   -1.6790 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 15  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  2  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 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 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
 20 22  1  0  0  0
 20 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 30  1  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 49  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  2  0  0  0
 42 45  1  0  0  0
 43 44  1  0  0  0
 43 50  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 50 51  2  0  0  0
 50 52  1  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
874

> <s_m_entry_name>
CamMedNP_druglike.885

> <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>
-1

> <r_qp_mol_MW>
   318.455

> <r_qp_dipole>
     3.426

> <r_qp_SASA>
   535.413

> <r_qp_FOSA>
   348.113

> <r_qp_FISA>
   149.110

> <r_qp_PISA>
    38.190

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1044.409

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0112400

> <r_qp_ACxDN^.5/SA>
   0.0074710

> <r_qp_glob>
   0.9298010

> <r_qp_QPpolrz>
    33.440

> <r_qp_QPlogPC16>
     9.802

> <r_qp_QPlogPoct>
    14.727

> <r_qp_QPlogPw>
     6.804

> <r_qp_QPlogPo/w>
     3.721

> <r_qp_QPlogS>
    -3.963

> <r_qp_CIQPlogS>
    -4.229

> <r_qp_QPlogHERG>
    -1.043

> <r_qp_QPPCaco>
    96.713

> <r_qp_QPlogBB>
    -0.827

> <r_qp_QPPMDCK>
    50.375

> <r_qp_QPlogKp>
    -3.749

> <r_qp_IP(eV)>
    10.194

> <r_qp_EA(eV)>
     0.214

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.388

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.268

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.443

> <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>
7

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.006182

$$$$
PTA_UDS_131
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.3170    0.5780   -0.7190 C   0  0  1  0  0  0
    1.5420    0.2040   -2.2020 C   0  0  0  0  0  0
    2.5770   -0.0600   -2.4220 H   0  0  0  0  0  0
    1.3280    1.0470   -2.8660 H   0  0  0  0  0  0
    0.9310   -0.6390   -2.5280 H   0  0  0  0  0  0
   -0.0700    1.3910   -0.5500 C   0  0  1  0  0  0
   -0.0900    2.7080   -1.3750 C   0  0  0  0  0  0
   -0.9720    3.7870   -0.8220 C   0  0  0  0  0  0
   -0.4680    4.7010   -0.5090 H   0  0  0  0  0  0
   -2.3040    3.7020   -0.7460 C   0  0  0  0  0  0
   -0.3470    2.5420   -2.4240 H   0  0  0  0  0  0
    0.9070    3.1540   -1.4110 H   0  0  0  0  0  0
   -0.0630    1.7080    0.5050 H   0  0  0  0  0  0
   -1.3760    0.5000   -0.7000 C   0  0  1  0  0  0
   -1.2220   -0.7700    0.1850 C   0  0  0  0  0  0
   -1.2260   -0.4900    1.2440 H   0  0  0  0  0  0
   -2.0740   -1.4480    0.0410 H   0  0  0  0  0  0
    0.0660   -1.5540   -0.0440 C   0  0  0  0  0  0
    0.0960   -1.9690   -1.0550 H   0  0  0  0  0  0
    0.0400   -2.4140    0.6330 H   0  0  0  0  0  0
    1.2800   -0.6620    0.2520 C   0  0  1  0  0  0
    1.0820   -0.2260    1.2460 H   0  0  0  0  0  0
    2.6230   -1.4500    0.4610 C   0  0  0  0  0  0
    3.0400   -2.3240   -0.7360 C   0  0  0  0  0  0
    2.2310   -2.9920   -1.0510 H   0  0  0  0  0  0
    3.8930   -2.9610   -0.4700 H   0  0  0  0  0  0
    3.3590   -1.7470   -1.6020 H   0  0  0  0  0  0
    2.4910   -2.4120    1.6740 C   0  0  0  0  0  0
    2.0960   -1.8920    2.5550 H   0  0  0  0  0  0
    3.4660   -2.8300    1.9520 H   0  0  0  0  0  0
    1.8340   -3.2600    1.4590 H   0  0  0  0  0  0
    3.7460   -0.4490    0.8200 C   0  0  0  0  0  0
    3.5730   -0.0570    1.8320 H   0  0  0  0  0  0
    4.7160   -0.9620    0.8570 H   0  0  0  0  0  0
    3.8460    0.7360   -0.1270 C   0  0  0  0  0  0
    4.2180    0.4100   -1.1030 H   0  0  0  0  0  0
    4.5980    1.4350    0.2590 H   0  0  0  0  0  0
    2.5150    1.4760   -0.2710 C   0  0  0  0  0  0
    2.6840    2.2890   -0.9850 H   0  0  0  0  0  0
    2.2760    1.9480    0.6910 H   0  0  0  0  0  0
   -3.0550    4.8710   -0.2240 C   0  0  0  0  0  0
   -4.1500    4.8130   -0.3330 H   0  0  0  0  0  0
   -2.5280    5.8450    0.3030 O   0  0  0  0  0  0
   -2.7490    1.2160   -0.3210 C   0  0  1  0  0  0
   -3.5390    0.4960   -0.5910 H   0  0  0  0  0  0
   -2.9450    1.5130    1.1840 C   0  0  0  0  0  0
   -3.3820    0.3400    1.8600 O   0  0  0  0  0  0
   -3.4870    0.5720    2.7990 H   0  0  0  0  0  0
   -3.7270    2.2640    1.3360 H   0  0  0  0  0  0
   -2.0260    1.8730    1.6560 H   0  0  0  0  0  0
   -3.0760    2.4850   -1.1490 C   0  0  0  0  0  0
   -2.9430    2.3060   -2.2210 H   0  0  0  0  0  0
   -4.1510    2.6820   -1.0380 H   0  0  0  0  0  0
   -1.6090   -0.0340   -2.1260 C   0  0  0  0  0  0
   -2.1520   -0.9940   -2.1900 H   0  0  0  0  0  0
   -1.3290    0.5550   -3.1640 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 38  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 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 41  1  0  0  0
 10 51  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 32  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 51  1  0  0  0
 46 47  1  0  0  0
 46 49  1  0  0  0
 46 50  1  0  0  0
 47 48  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 54 55  1  0  0  0
 54 56  2  0  0  0
M  END
> <s_m_entry_id>
875

> <s_m_entry_name>
CamMedNP_druglike.886

> <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>
-1

> <r_qp_mol_MW>
   332.482

> <r_qp_dipole>
     3.879

> <r_qp_SASA>
   549.783

> <r_qp_FOSA>
   401.257

> <r_qp_FISA>
   139.667

> <r_qp_PISA>
     8.859

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1067.330

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0141000

> <r_qp_ACxDN^.5/SA>
   0.0103680

> <r_qp_glob>
   0.9186990

> <r_qp_QPpolrz>
    34.077

> <r_qp_QPlogPC16>
     9.671

> <r_qp_QPlogPoct>
    15.790

> <r_qp_QPlogPw>
     8.249

> <r_qp_QPlogPo/w>
     2.686

> <r_qp_QPlogS>
    -3.635

> <r_qp_CIQPlogS>
    -3.462

> <r_qp_QPlogHERG>
    -2.890

> <r_qp_QPPCaco>
   469.287

> <r_qp_QPlogBB>
    -0.781

> <r_qp_QPPMDCK>
   218.381

> <r_qp_QPlogKp>
    -3.678

> <r_qp_IP(eV)>
    10.068

> <r_qp_EA(eV)>
     0.134

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.287

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.488

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.418

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.016175

$$$$
LBS_UY_237
                    3D
 Structure written by MMmdl.
 48 49  0  0  1  0            999 V2000
    1.1590    0.7960   -0.5090 C   0  0  1  0  0  0
    0.9790    0.8080   -2.0540 C   0  0  0  0  0  0
    1.7850    0.2900   -2.5800 H   0  0  0  0  0  0
    0.9620    1.8380   -2.4290 H   0  0  0  0  0  0
    0.0480    0.3350   -2.3770 H   0  0  0  0  0  0
   -0.0260    1.5860    0.1200 C   0  0  0  0  0  0
   -0.0660    2.5990   -0.3010 H   0  0  0  0  0  0
    0.1230    1.7140    1.1990 H   0  0  0  0  0  0
   -1.3810    0.9040   -0.0960 C   0  0  0  0  0  0
   -1.6570    0.9750   -1.1530 H   0  0  0  0  0  0
   -2.1490    1.4670    0.4500 H   0  0  0  0  0  0
   -1.3830   -0.5590    0.3780 C   0  0  1  0  0  0
   -2.7160   -1.2510    0.1010 C   0  0  0  0  0  0
   -3.4850   -1.6930    1.1110 C   0  0  0  0  0  0
   -4.4340   -2.1890    0.9310 H   0  0  0  0  0  0
   -3.1840   -1.5730    2.1480 H   0  0  0  0  0  0
   -3.1540   -1.4330   -1.3270 C   0  0  0  0  0  0
   -2.4320   -2.0360   -1.8850 H   0  0  0  0  0  0
   -3.2680   -0.4680   -1.8280 H   0  0  0  0  0  0
   -4.1200   -1.9460   -1.3940 H   0  0  0  0  0  0
   -1.2520   -0.5210    1.4700 H   0  0  0  0  0  0
   -0.1840   -1.3640   -0.1780 C   0  0  0  0  0  0
   -0.3020   -1.5570   -1.2500 H   0  0  0  0  0  0
   -0.2000   -2.3410    0.3200 H   0  0  0  0  0  0
    1.1670   -0.6600    0.0840 C   0  0  2  0  0  0
    1.2890   -0.6030    1.5200 O   0  0  0  0  0  0
    1.8960    0.1310    1.7410 H   0  0  0  0  0  0
    2.3850   -1.4730   -0.4500 C   0  0  2  0  0  0
    2.2850   -1.5920   -1.5360 H   0  0  0  0  0  0
    2.4840   -2.8900    0.1360 C   0  0  0  0  0  0
    1.6290   -3.5050   -0.1620 H   0  0  0  0  0  0
    2.5340   -2.8750    1.2290 H   0  0  0  0  0  0
    3.3830   -3.3970   -0.2320 H   0  0  0  0  0  0
    3.7130   -0.7380   -0.1700 C   0  0  0  0  0  0
    4.5400   -1.2780   -0.6480 H   0  0  0  0  0  0
    3.9260   -0.7470    0.9060 H   0  0  0  0  0  0
    3.7220    0.7080   -0.6700 C   0  0  0  0  0  0
    3.7630    0.7140   -1.7640 H   0  0  0  0  0  0
    4.6500    1.1790   -0.3260 H   0  0  0  0  0  0
    2.5100    1.5120   -0.1760 C   0  0  2  0  0  0
    2.5100    2.5060   -0.6440 H   0  0  0  0  0  0
    2.6250    1.6580    1.2630 O   0  0  0  0  0  0
    3.3720    2.7090    1.7120 C   0  0  0  0  0  0
    3.3760    2.7190    3.2100 C   0  0  0  0  0  0
    3.9690    3.5660    3.5650 H   0  0  0  0  0  0
    3.8260    1.7960    3.5840 H   0  0  0  0  0  0
    2.3540    2.8280    3.5820 H   0  0  0  0  0  0
    3.9560    3.5240    1.0140 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  1  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 48  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
M  END
> <s_m_entry_id>
876

> <s_m_entry_name>
CamMedNP_druglike.887

> <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>
   280.406

> <r_qp_dipole>
     0.360

> <r_qp_SASA>
   533.525

> <r_qp_FOSA>
   449.412

> <r_qp_FISA>
    53.371

> <r_qp_PISA>
    30.742

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   977.902

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0001320

> <r_qp_ACxDN^.5/SA>
   0.0051540

> <r_qp_glob>
   0.8930460

> <r_qp_QPpolrz>
    31.349

> <r_qp_QPlogPC16>
     8.288

> <r_qp_QPlogPoct>
    12.580

> <r_qp_QPlogPw>
     5.087

> <r_qp_QPlogPo/w>
     3.931

> <r_qp_QPlogS>
    -4.513

> <r_qp_CIQPlogS>
    -3.738

> <r_qp_QPlogHERG>
    -3.409

> <r_qp_QPPCaco>
  3088.727

> <r_qp_QPlogBB>
    -0.063

> <r_qp_QPPMDCK>
  1673.955

> <r_qp_QPlogKp>
    -2.107

> <r_qp_IP(eV)>
     9.794

> <r_qp_EA(eV)>
    -0.757

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.633

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.055

> <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>
10

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.06732

$$$$
LBS_UY_239
                    3D
 Structure written by MMmdl.
 48 49  0  0  1  0            999 V2000
    1.2110    0.7250   -0.4880 C   0  0  1  0  0  0
    1.1610    0.4940   -2.0270 C   0  0  0  0  0  0
    1.9410   -0.1870   -2.3770 H   0  0  0  0  0  0
    1.2910    1.4370   -2.5710 H   0  0  0  0  0  0
    0.2110    0.0710   -2.3610 H   0  0  0  0  0  0
    0.1230    1.7780   -0.1310 C   0  0  0  0  0  0
    0.2720    2.6960   -0.7120 H   0  0  0  0  0  0
    0.2140    2.0690    0.9230 H   0  0  0  0  0  0
   -1.3020    1.2720   -0.3780 C   0  0  0  0  0  0
   -1.4750    1.1980   -1.4580 H   0  0  0  0  0  0
   -2.0120    2.0250   -0.0140 H   0  0  0  0  0  0
   -1.5770   -0.0720    0.3150 C   0  0  1  0  0  0
   -2.9760   -0.5980    0.0040 C   0  0  0  0  0  0
   -3.8970   -0.7160    0.9760 C   0  0  0  0  0  0
   -4.8960   -1.0880    0.7700 H   0  0  0  0  0  0
   -3.6790   -0.4460    2.0040 H   0  0  0  0  0  0
   -3.3080   -0.9830   -1.4120 C   0  0  0  0  0  0
   -2.6610   -1.7940   -1.7590 H   0  0  0  0  0  0
   -3.1950   -0.1310   -2.0880 H   0  0  0  0  0  0
   -4.3420   -1.3340   -1.5080 H   0  0  0  0  0  0
   -1.5360    0.1330    1.3950 H   0  0  0  0  0  0
   -0.4820   -1.1260    0.0280 C   0  0  0  0  0  0
   -0.5380   -1.4860   -1.0050 H   0  0  0  0  0  0
   -0.6960   -1.9890    0.6710 H   0  0  0  0  0  0
    0.9400   -0.5910    0.3250 C   0  0  2  0  0  0
    0.9240   -0.2860    1.7330 O   0  0  0  0  0  0
    1.8270   -0.1670    2.0650 H   0  0  0  0  0  0
    2.0510   -1.6520    0.0560 C   0  0  2  0  0  0
    2.0110   -1.9420   -1.0020 H   0  0  0  0  0  0
    1.8760   -2.9430    0.8700 C   0  0  0  0  0  0
    0.9590   -3.4690    0.5910 H   0  0  0  0  0  0
    1.8450   -2.7430    1.9460 H   0  0  0  0  0  0
    2.7070   -3.6320    0.6830 H   0  0  0  0  0  0
    3.4600   -1.0870    0.3360 C   0  0  0  0  0  0
    4.2160   -1.8050   -0.0070 H   0  0  0  0  0  0
    3.6190   -0.9820    1.4160 H   0  0  0  0  0  0
    3.7290    0.2570   -0.3330 C   0  0  0  0  0  0
    3.8900    0.1140   -1.4080 H   0  0  0  0  0  0
    4.6820    0.6560    0.0360 H   0  0  0  0  0  0
    2.6140    1.2850   -0.0940 C   0  0  1  0  0  0
    2.5980    1.5610    0.9680 H   0  0  0  0  0  0
    2.8920    2.4670   -0.8770 O   0  0  0  0  0  0
    3.7470    3.3770   -0.3350 C   0  0  0  0  0  0
    3.9080    4.5380   -1.2690 C   0  0  0  0  0  0
    4.5930    5.2660   -0.8270 H   0  0  0  0  0  0
    2.9410    5.0210   -1.4290 H   0  0  0  0  0  0
    4.3290    4.1940   -2.2170 H   0  0  0  0  0  0
    4.3090    3.2810    0.7470 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  1  0  0  0
 40 42  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 48  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
M  END
> <s_m_entry_id>
877

> <s_m_entry_name>
CamMedNP_druglike.888

> <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>
   280.406

> <r_qp_dipole>
     3.400

> <r_qp_SASA>
   540.749

> <r_qp_FOSA>
   450.006

> <r_qp_FISA>
    60.026

> <r_qp_PISA>
    30.717

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   991.636

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0116580

> <r_qp_ACxDN^.5/SA>
   0.0050850

> <r_qp_glob>
   0.8893460

> <r_qp_QPpolrz>
    31.898

> <r_qp_QPlogPC16>
     8.444

> <r_qp_QPlogPoct>
    12.957

> <r_qp_QPlogPw>
     5.149

> <r_qp_QPlogPo/w>
     3.972

> <r_qp_QPlogS>
    -4.643

> <r_qp_CIQPlogS>
    -3.738

> <r_qp_QPlogHERG>
    -3.469

> <r_qp_QPPCaco>
  2670.974

> <r_qp_QPlogBB>
    -0.123

> <r_qp_QPPMDCK>
  1430.637

> <r_qp_QPlogKp>
    -2.230

> <r_qp_IP(eV)>
     9.795

> <r_qp_EA(eV)>
    -0.915

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.669

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.185

> <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>
10

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.037617

$$$$
BNG_UY_114
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    2.4040    3.7350    0.0470 C   0  0  0  0  0  0
    1.1390    4.2240   -0.3010 C   0  0  0  0  0  0
    0.6850    3.9580   -1.2540 H   0  0  0  0  0  0
    0.4460    5.0630    0.5730 C   0  0  0  0  0  0
   -0.5360    5.4410    0.3010 H   0  0  0  0  0  0
    1.0160    5.4180    1.7950 C   0  0  0  0  0  0
    0.4780    6.0730    2.4760 H   0  0  0  0  0  0
    2.2770    4.9350    2.1420 C   0  0  0  0  0  0
    2.7140    5.2200    3.0970 H   0  0  0  0  0  0
    2.9680    4.0910    1.2640 C   0  0  0  0  0  0
    4.2950    3.5890    1.6300 C   0  0  0  0  0  0
    4.8230    3.9560    2.6750 O   0  0  0  0  0  0
    4.9790    2.6360    0.7390 C   0  0  0  0  0  0
    4.4160    2.2340   -0.4810 C   0  0  0  0  0  0
    3.1330    2.8610   -0.8900 C   0  0  0  0  0  0
    2.6590    2.6960   -2.0080 O   0  0  0  0  0  0
    6.2150    2.1340    1.1510 C   0  0  0  0  0  0
    6.6560    2.4430    2.0970 H   0  0  0  0  0  0
    6.9020    1.2330    0.3470 C   0  0  0  0  0  0
    7.8680    0.8570    0.6800 H   0  0  0  0  0  0
    6.3610    0.8090   -0.8750 C   0  0  0  0  0  0
    5.0900    1.2780   -1.2890 C   0  0  0  0  0  0
    4.5010    0.7750   -2.5970 C   0  0  0  0  0  0
    4.5370    1.6070   -3.3140 H   0  0  0  0  0  0
    3.4450    0.5160   -2.4550 H   0  0  0  0  0  0
    7.1660   -0.1850   -1.6790 C   0  0  0  0  0  0
    7.1040   -1.1620   -1.1850 H   0  0  0  0  0  0
    8.2230    0.1110   -1.6740 H   0  0  0  0  0  0
    6.7110   -0.3010   -3.1250 C   0  0  0  0  0  0
    7.2180   -1.1430   -3.6130 H   0  0  0  0  0  0
    7.0260    0.5910   -3.6840 H   0  0  0  0  0  0
    5.1940   -0.4510   -3.2280 C   0  0  1  0  0  0
    4.6950   -1.7590   -2.6030 C   0  0  0  0  0  0
    3.6280   -1.9040   -2.8110 H   0  0  0  0  0  0
    4.8330   -1.7890   -1.5180 H   0  0  0  0  0  0
    5.2120   -2.6200   -3.0420 H   0  0  0  0  0  0
    4.8540   -0.5210   -4.6210 O   0  0  0  0  0  0
    5.1010    0.3250   -5.0340 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 22  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  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 32  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
878

> <s_m_entry_name>
CamMedNP_druglike.889

> <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>
   292.334

> <r_qp_dipole>
     0.900

> <r_qp_SASA>
   522.855

> <r_qp_FOSA>
   165.711

> <r_qp_FISA>
   115.120

> <r_qp_PISA>
   242.024

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   916.453

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0008850

> <r_qp_ACxDN^.5/SA>
   0.0090850

> <r_qp_glob>
   0.8726840

> <r_qp_QPpolrz>
    32.192

> <r_qp_QPlogPC16>
     9.534

> <r_qp_QPlogPoct>
    14.601

> <r_qp_QPlogPw>
     9.329

> <r_qp_QPlogPo/w>
     2.551

> <r_qp_QPlogS>
    -3.982

> <r_qp_CIQPlogS>
    -4.090

> <r_qp_QPlogHERG>
    -4.746

> <r_qp_QPPCaco>
   802.078

> <r_qp_QPlogBB>
    -0.505

> <r_qp_QPPMDCK>
   389.780

> <r_qp_QPlogKp>
    -2.693

> <r_qp_IP(eV)>
     9.750

> <r_qp_EA(eV)>
     1.448

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.175

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.860

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.792

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.061857

$$$$
JFA_UY_061
                    3D
 Structure written by MMmdl.
 63 67  0  0  1  0            999 V2000
    1.2400    0.7660   -0.5020 C   0  0  1  0  0  0
    1.5010    0.7280   -2.0320 C   0  0  0  0  0  0
    2.5710    0.7240   -2.2780 H   0  0  0  0  0  0
    1.0960    1.6160   -2.5310 H   0  0  0  0  0  0
    1.0870   -0.1530   -2.5230 H   0  0  0  0  0  0
   -0.1070    1.5720   -0.1840 C   0  0  1  0  0  0
   -0.1080    2.4480   -0.8520 H   0  0  0  0  0  0
   -1.4600    0.7760   -0.4730 C   0  0  1  0  0  0
   -1.6890    0.7480   -2.0170 C   0  0  0  0  0  0
   -1.7480    1.7620   -2.4290 H   0  0  0  0  0  0
   -2.6120    0.2230   -2.2880 H   0  0  0  0  0  0
   -0.9120    0.2160   -2.5600 H   0  0  0  0  0  0
   -1.3870   -0.7130   -0.0050 C   0  0  2  0  0  0
   -2.2060   -1.2860   -0.4590 H   0  0  0  0  0  0
   -1.5440   -0.8500    1.4050 O   0  0  0  0  0  0
   -2.4930   -0.7440    1.5890 H   0  0  0  0  0  0
   -0.0720   -1.4220   -0.3520 C   0  0  0  0  0  0
   -0.0100   -1.5950   -1.4300 H   0  0  0  0  0  0
   -0.1020   -2.4140    0.1110 H   0  0  0  0  0  0
    1.1560   -0.6430    0.1690 C   0  0  1  0  0  0
    0.9560   -0.4490    1.2350 H   0  0  0  0  0  0
    2.4920   -1.4620    0.1880 C   0  0  0  0  0  0
    2.9020   -2.0630   -1.1650 C   0  0  0  0  0  0
    3.7600   -2.7370   -1.0480 H   0  0  0  0  0  0
    3.2220   -1.3040   -1.8820 H   0  0  0  0  0  0
    2.0930   -2.6470   -1.6150 H   0  0  0  0  0  0
    2.3690   -2.6320    1.1980 C   0  0  0  0  0  0
    2.0700   -2.2690    2.1890 H   0  0  0  0  0  0
    3.3230   -3.1570    1.3270 H   0  0  0  0  0  0
    1.6420   -3.3820    0.8740 H   0  0  0  0  0  0
    3.6470   -0.5740    0.6810 C   0  0  0  0  0  0
    4.6970   -1.0380    1.1190 O   0  0  0  0  0  0
    3.5320    0.8950    0.5790 C   0  0  0  0  0  0
    4.3860    1.4660    0.9250 H   0  0  0  0  0  0
    2.4680    1.4880    0.0340 C   0  0  0  0  0  0
    2.4940    2.5720   -0.0800 H   0  0  0  0  0  0
   -0.0960    2.1820    1.2460 C   0  0  0  0  0  0
    0.8050    2.7830    1.4050 H   0  0  0  0  0  0
   -0.0790    1.4000    2.0090 H   0  0  0  0  0  0
   -1.2750    3.1310    1.4520 C   0  0  0  0  0  0
   -1.2260    3.9200    0.6900 H   0  0  0  0  0  0
   -1.1670    3.6380    2.4200 H   0  0  0  0  0  0
   -2.6100    2.3900    1.3860 C   0  0  2  0  0  0
   -2.8420    1.6060    2.6990 C   0  0  0  0  0  0
   -3.7560    1.0040    2.6640 H   0  0  0  0  0  0
   -2.9200    2.2820    3.5580 H   0  0  0  0  0  0
   -2.0150    0.9350    2.9390 H   0  0  0  0  0  0
   -2.6890    1.4930    0.1460 C   0  0  0  0  0  0
   -3.9460    1.5240   -0.3410 C   0  0  0  0  0  0
   -4.3090    0.9830   -1.2040 H   0  0  0  0  0  0
   -4.8340    2.4770    0.3940 C   0  0  0  0  0  0
   -5.4920    1.9280    1.0750 H   0  0  0  0  0  0
   -5.4510    3.0640   -0.2940 H   0  0  0  0  0  0
   -3.7980    3.3660    1.0940 C   0  0  1  0  0  0
   -4.3210    4.1690    2.2460 C   0  0  0  0  0  0
   -3.4620    4.0980    0.3390 H   0  0  0  0  0  0
   -5.3760    3.8600    3.1540 C   0  0  0  0  0  0
   -5.9900    2.9710    3.1780 H   0  0  0  0  0  0
   -5.4720    4.9190    4.0250 C   0  0  0  0  0  0
   -6.1070    5.1380    4.8710 H   0  0  0  0  0  0
   -4.5520    5.8670    3.7200 O   0  0  0  0  0  0
   -3.8630    5.4110    2.6450 C   0  0  0  0  0  0
   -3.0870    6.0700    2.2810 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 35  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 37  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 48  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  1  0  0  0
 13 17  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 31  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
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  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
 40 43  1  0  0  0
 43 44  1  0  0  0
 43 48  1  0  0  0
 43 54  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  2  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 55 57  1  0  0  0
 55 62  2  0  0  0
 57 58  1  0  0  0
 57 59  2  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 61 62  1  0  0  0
 62 63  1  0  0  0
M  END
> <s_m_entry_id>
879

> <s_m_entry_name>
CamMedNP_druglike.890

> <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>
   394.553

> <r_qp_dipole>
     6.288

> <r_qp_SASA>
   586.436

> <r_qp_FOSA>
   335.793

> <r_qp_FISA>
    57.262

> <r_qp_PISA>
   193.381

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1191.379

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0331890

> <r_qp_ACxDN^.5/SA>
   0.0071620

> <r_qp_glob>
   0.9267820

> <r_qp_QPpolrz>
    42.730

> <r_qp_QPlogPC16>
    11.484

> <r_qp_QPlogPoct>
    18.348

> <r_qp_QPlogPw>
     8.216

> <r_qp_QPlogPo/w>
     4.870

> <r_qp_QPlogS>
    -5.283

> <r_qp_CIQPlogS>
    -6.100

> <r_qp_QPlogHERG>
    -3.639

> <r_qp_QPPCaco>
  2837.162

> <r_qp_QPlogBB>
     0.059

> <r_qp_QPPMDCK>
  1527.089

> <r_qp_QPlogKp>
    -1.798

> <r_qp_IP(eV)>
     9.325

> <r_qp_EA(eV)>
     0.052

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     1.036

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.170

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.032806

$$$$
LBS_UY_229_1
                    3D
 Structure written by MMmdl.
 44 48  0  0  1  0            999 V2000
    1.2570    1.0330   -1.0460 C   0  0  0  0  0  0
    0.1370    1.7260   -1.4550 C   0  0  0  0  0  0
    0.1730    2.7870   -1.6700 H   0  0  0  0  0  0
   -1.0540    1.0060   -1.5860 C   0  0  0  0  0  0
   -1.9580    1.5170   -1.9080 H   0  0  0  0  0  0
   -1.1020   -0.3740   -1.3070 C   0  0  0  0  0  0
   -2.0440   -0.9070   -1.4170 H   0  0  0  0  0  0
    0.0380   -1.0680   -0.8860 C   0  0  0  0  0  0
   -0.0150   -2.1280   -0.6710 H   0  0  0  0  0  0
    1.2150   -0.3590   -0.7570 C   0  0  0  0  0  0
    2.4740   -0.7600   -0.3430 N   0  0  0  0  0  0
    3.3060    0.3400   -0.4480 C   0  0  0  0  0  0
    2.6360    1.4540   -0.8020 C   0  0  0  0  0  0
    4.7770    0.2940   -0.1010 C   0  0  1  0  0  0
    5.2300   -0.0320   -1.0490 H   0  0  0  0  0  0
    5.3620    1.6610    0.0900 N   0  0  0  0  0  0
    4.3780    2.7450    0.3000 C   0  0  0  0  0  0
    4.8900    3.7150    0.2610 H   0  0  0  0  0  0
    3.9340    2.6580    1.3020 H   0  0  0  0  0  0
    3.2510    2.7860   -0.7540 C   0  0  0  0  0  0
    3.6490    3.0580   -1.7390 H   0  0  0  0  0  0
    2.5200    3.5490   -0.4630 H   0  0  0  0  0  0
    2.8720   -2.0220    0.2000 C   0  0  1  0  0  0
    2.0210   -2.5780    0.6080 H   0  0  0  0  0  0
    3.4520   -2.7980   -0.8240 O   0  0  0  0  0  0
    3.1680   -2.3360   -1.6320 H   0  0  0  0  0  0
    3.8650   -1.7320    1.3370 C   0  0  0  0  0  0
    4.1950   -2.6860    1.7710 H   0  0  0  0  0  0
    3.3110   -1.2110    2.1320 H   0  0  0  0  0  0
    5.1250   -0.8670    0.9410 C   0  0  1  0  0  0
    6.1940   -1.8550    0.3490 C   0  0  0  0  0  0
    7.5620   -1.2860   -0.0130 C   0  0  0  0  0  0
    8.1870   -2.0790   -0.4390 H   0  0  0  0  0  0
    8.0880   -0.9010    0.8640 H   0  0  0  0  0  0
    7.4890   -0.4960   -0.7640 H   0  0  0  0  0  0
    5.7970   -2.3190   -0.5600 H   0  0  0  0  0  0
    6.3620   -2.6780    1.0580 H   0  0  0  0  0  0
    6.4460    1.7450    1.0660 C   0  0  0  0  0  0
    6.6020    2.7850    1.3820 H   0  0  0  0  0  0
    7.3880    1.4680    0.5800 H   0  0  0  0  0  0
    6.2700    0.9020    2.2860 C   0  0  0  0  0  0
    6.7010    1.2570    3.2160 H   0  0  0  0  0  0
    5.6810   -0.2990    2.2370 C   0  0  0  0  0  0
    5.6410   -0.9090    3.1370 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 23  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 30  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 27  1  0  0  0
 25 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 43  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 37  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
880

> <s_m_entry_name>
CamMedNP_druglike.891

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   294.396

> <r_qp_dipole>
     1.215

> <r_qp_SASA>
   523.952

> <r_qp_FOSA>
   261.805

> <r_qp_FISA>
    38.914

> <r_qp_PISA>
   223.233

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   941.310

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0015680

> <r_qp_ACxDN^.5/SA>
   0.0070620

> <r_qp_glob>
   0.8865340

> <r_qp_QPpolrz>
    32.365

> <r_qp_QPlogPC16>
     9.170

> <r_qp_QPlogPoct>
    13.710

> <r_qp_QPlogPw>
     7.431

> <r_qp_QPlogPo/w>
     3.054

> <r_qp_QPlogS>
    -2.968

> <r_qp_CIQPlogS>
    -3.348

> <r_qp_QPlogHERG>
    -5.159

> <r_qp_QPPCaco>
  1056.274

> <r_qp_QPlogBB>
     0.511

> <r_qp_QPPMDCK>
   580.670

> <r_qp_QPlogKp>
    -3.321

> <r_qp_IP(eV)>
     8.354

> <r_qp_EA(eV)>
    -0.031

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.397

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    27.016

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.151386

$$$$
PTA_UDS_085
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    1.3680    0.6600    0.0650 C   0  0  0  0  0  0
    0.2190    1.4320    0.2700 C   0  0  0  0  0  0
    0.3400    2.5050    0.3740 H   0  0  0  0  0  0
   -1.0360    0.8260    0.3270 C   0  0  0  0  0  0
   -2.2320    1.4650    0.5170 O   0  0  0  0  0  0
   -2.1880    2.8800    0.6580 C   0  0  0  0  0  0
   -3.2140    3.2340    0.7970 H   0  0  0  0  0  0
   -1.7910    3.3550   -0.2450 H   0  0  0  0  0  0
   -1.6140    3.1710    1.5440 H   0  0  0  0  0  0
   -1.1300   -0.5580    0.1770 C   0  0  0  0  0  0
   -2.1040   -1.0400    0.2160 H   0  0  0  0  0  0
    0.0150   -1.3320   -0.0220 C   0  0  0  0  0  0
   -0.0840   -2.4090   -0.1340 H   0  0  0  0  0  0
    1.2770   -0.7270   -0.0670 C   0  0  0  0  0  0
    2.5020   -1.5650   -0.2900 C   0  0  0  0  0  0
    2.5660   -1.8040   -1.3580 H   0  0  0  0  0  0
    2.4090   -2.5050    0.2680 H   0  0  0  0  0  0
    3.7540   -0.8240    0.1590 C   0  0  2  0  0  0
    4.6380   -1.3570   -0.2110 H   0  0  0  0  0  0
    3.8320   -0.8870    1.5920 O   0  0  0  0  0  0
    4.6340   -0.4160    1.8760 H   0  0  0  0  0  0
    3.7410    0.6400   -0.3260 C   0  0  1  0  0  0
    4.1280    0.7810   -1.7940 C   0  0  0  0  0  0
    4.5130    1.1780    0.2410 H   0  0  0  0  0  0
    2.5400    1.3620   -0.0040 O   0  0  0  0  0  0
    5.4780    0.6440   -2.1640 C   0  0  0  0  0  0
    6.2400    0.4550   -1.4100 H   0  0  0  0  0  0
    5.8700    0.7490   -3.5000 C   0  0  0  0  0  0
    6.9170    0.6420   -3.7700 H   0  0  0  0  0  0
    4.9190    0.9920   -4.4880 C   0  0  0  0  0  0
    5.2230    1.0750   -5.5280 H   0  0  0  0  0  0
    3.5780    1.1310   -4.1400 C   0  0  0  0  0  0
    2.8340    1.3230   -4.9090 H   0  0  0  0  0  0
    3.1850    1.0260   -2.8030 C   0  0  0  0  0  0
    2.1300    1.1430   -2.5660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  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 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
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 22  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
 23 26  2  0  0  0
 23 34  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
881

> <s_m_entry_name>
CamMedNP_druglike.892

> <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>
   256.301

> <r_qp_dipole>
     3.249

> <r_qp_SASA>
   489.638

> <r_qp_FOSA>
   159.873

> <r_qp_FISA>
    45.101

> <r_qp_PISA>
   284.664

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   841.218

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.200

> <r_qp_dip^2/V>
   0.0125510

> <r_qp_ACxDN^.5/SA>
   0.0065350

> <r_qp_glob>
   0.8801610

> <r_qp_QPpolrz>
    28.946

> <r_qp_QPlogPC16>
     8.647

> <r_qp_QPlogPoct>
    12.479

> <r_qp_QPlogPw>
     7.316

> <r_qp_QPlogPo/w>
     3.236

> <r_qp_QPlogS>
    -3.746

> <r_qp_CIQPlogS>
    -3.897

> <r_qp_QPlogHERG>
    -4.829

> <r_qp_QPPCaco>
  3700.032

> <r_qp_QPlogBB>
     0.055

> <r_qp_QPPMDCK>
  2034.759

> <r_qp_QPlogKp>
    -1.156

> <r_qp_IP(eV)>
     8.750

> <r_qp_EA(eV)>
    -0.059

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.218

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.474

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
3.209508

$$$$
JCN_UD_029
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
    1.4500    0.6830   -0.2970 C   0  0  1  0  0  0
    1.4160    0.8120   -1.8350 C   0  0  0  0  0  0
    2.1610    0.1900   -2.3310 H   0  0  0  0  0  0
    1.5730    1.8450   -2.1570 H   0  0  0  0  0  0
    0.4520    0.5230   -2.2590 H   0  0  0  0  0  0
    0.2060    1.4360    0.2740 C   0  0  0  0  0  0
    0.1510    2.4550   -0.1240 H   0  0  0  0  0  0
    0.3090    1.5380    1.3630 H   0  0  0  0  0  0
   -1.1300    0.7550   -0.0060 C   0  0  0  0  0  0
   -1.3740    0.8120   -1.0720 H   0  0  0  0  0  0
   -1.9250    1.3060    0.5110 H   0  0  0  0  0  0
   -1.1460   -0.6930    0.4670 C   0  0  0  0  0  0
   -2.1180   -1.1360    0.2120 H   0  0  0  0  0  0
   -1.0940   -0.6930    1.5650 H   0  0  0  0  0  0
    0.0150   -1.5520   -0.1000 C   0  0  2  0  0  0
   -0.0480   -2.9140    0.6320 C   0  0  0  0  0  0
    0.6500   -3.6470    0.2130 H   0  0  0  0  0  0
   -1.0470   -3.3590    0.5480 H   0  0  0  0  0  0
    0.1780   -2.8040    1.6990 H   0  0  0  0  0  0
    1.3700   -0.8140    0.1900 C   0  0  1  0  0  0
    1.4050   -0.7480    1.2920 H   0  0  0  0  0  0
    2.6350   -1.5930   -0.1940 C   0  0  0  0  0  0
    2.8340   -1.6070   -1.2680 H   0  0  0  0  0  0
    2.5800   -2.6330    0.1420 H   0  0  0  0  0  0
    3.8260   -0.9730    0.4930 C   0  0  0  0  0  0
    4.5680   -1.6600    1.1960 O   0  0  0  0  0  0
    4.0840    0.5010    0.2170 C   0  0  2  0  0  0
    5.1720    1.0700    1.1770 C   0  0  0  0  0  0
    4.7400    1.4610    2.1040 H   0  0  0  0  0  0
    5.9270    0.3200    1.4390 H   0  0  0  0  0  0
    2.7630    1.3420    0.3260 C   0  0  1  0  0  0
    2.5440    1.3740    1.4060 H   0  0  0  0  0  0
   -0.2550   -1.8620   -1.5740 C   0  0  0  0  0  0
   -1.2740   -1.6090   -2.1980 O   0  0  0  0  0  0
    0.7480   -2.5240   -2.1810 O   0  0  0  0  0  0
    0.4300   -2.6750   -3.0960 H   0  0  0  0  0  0
    4.7880    0.6850   -1.1340 C   0  0  0  0  0  0
    4.1540    0.5150   -2.0040 H   0  0  0  0  0  0
    5.6390   -0.0040   -1.2320 H   0  0  0  0  0  0
    5.2660    2.1300   -1.0400 C   0  0  2  0  0  0
    6.0160    2.3530   -1.8050 H   0  0  0  0  0  0
    5.8290    2.1540    0.3580 C   0  0  0  0  0  0
    6.7900    2.9740    0.7960 C   0  0  0  0  0  0
    7.1570    2.9150    1.8160 H   0  0  0  0  0  0
    7.2320    3.7220    0.1450 H   0  0  0  0  0  0
    4.0560    3.0620   -1.1640 C   0  0  0  0  0  0
    3.6010    2.9260   -2.1520 H   0  0  0  0  0  0
    4.3830    4.1090   -1.1200 H   0  0  0  0  0  0
    2.9960    2.8290   -0.0750 C   0  0  0  0  0  0
    2.0700    3.3340   -0.3650 H   0  0  0  0  0  0
    3.3280    3.3630    0.8270 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 31  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 33  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
 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  2  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 27 37  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 42  1  0  0  0
 31 32  1  0  0  0
 31 49  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  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
 40 46  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
M  END
> <s_m_entry_id>
882

> <s_m_entry_name>
CamMedNP_druglike.893

> <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>
   316.439

> <r_qp_dipole>
     2.223

> <r_qp_SASA>
   519.623

> <r_qp_FOSA>
   389.215

> <r_qp_FISA>
   101.159

> <r_qp_PISA>
    29.249

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   991.993

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0049800

> <r_qp_ACxDN^.5/SA>
   0.0076980

> <r_qp_glob>
   0.9257260

> <r_qp_QPpolrz>
    33.183

> <r_qp_QPlogPC16>
     8.918

> <r_qp_QPlogPoct>
    14.364

> <r_qp_QPlogPw>
     7.041

> <r_qp_QPlogPo/w>
     3.731

> <r_qp_QPlogS>
    -4.162

> <r_qp_CIQPlogS>
    -4.094

> <r_qp_QPlogHERG>
    -1.066

> <r_qp_QPPCaco>
   275.558

> <r_qp_QPlogBB>
    -0.284

> <r_qp_QPPMDCK>
   156.215

> <r_qp_QPlogKp>
    -3.185

> <r_qp_IP(eV)>
     9.880

> <r_qp_EA(eV)>
    -0.651

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.373

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.464

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.449

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.013827

$$$$
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>
883

> <s_m_entry_name>
CamMedNP_druglike.894

> <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>
884

> <s_m_entry_name>
CamMedNP_druglike.895

> <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>
885

> <s_m_entry_name>
CamMedNP_druglike.896

> <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>
886

> <s_m_entry_name>
CamMedNP_druglike.897

> <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_106
                    3D
 Structure written by MMmdl.
 23 23  0  0  1  0            999 V2000
    1.0640    0.8980   -0.0170 C   0  0  0  0  0  0
    1.9260    1.5600   -0.0500 H   0  0  0  0  0  0
   -0.2080    1.4610    0.0970 C   0  0  0  0  0  0
   -0.3030    2.5400    0.1640 H   0  0  0  0  0  0
   -1.3300    0.6330    0.1140 C   0  0  0  0  0  0
   -2.5790    1.1850    0.2260 O   0  0  0  0  0  0
   -2.4940    2.1500    0.2770 H   0  0  0  0  0  0
   -1.2020   -0.7590    0.0130 C   0  0  0  0  0  0
   -2.3690   -1.4780    0.0340 O   0  0  0  0  0  0
   -2.2720   -2.8920   -0.0660 C   0  0  0  0  0  0
   -3.2870   -3.3000   -0.0330 H   0  0  0  0  0  0
   -1.7180   -3.3120    0.7800 H   0  0  0  0  0  0
   -1.8260   -3.1910   -1.0200 H   0  0  0  0  0  0
    0.0800   -1.3110   -0.1020 C   0  0  0  0  0  0
    0.2170   -2.3850   -0.1840 H   0  0  0  0  0  0
    1.2220   -0.4910   -0.1040 C   0  0  0  0  0  0
    2.5400   -1.1180   -0.2560 C   0  0  0  0  0  0
    2.5820   -1.9810   -0.9180 H   0  0  0  0  0  0
    3.6380   -0.7040    0.3830 C   0  0  0  0  0  0
    3.6480    0.1310    1.0730 H   0  0  0  0  0  0
    4.9190   -1.4040    0.1810 C   0  0  0  0  0  0
    5.7610   -0.9950    0.7630 H   0  0  0  0  0  0
    5.0640   -2.3640   -0.5670 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 16  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 14  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  2  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>
887

> <s_m_entry_name>
CamMedNP_druglike.898

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   178.187

> <r_qp_dipole>
     3.206

> <r_qp_SASA>
   406.087

> <r_qp_FOSA>
   146.629

> <r_qp_FISA>
   130.607

> <r_qp_PISA>
   128.851

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   648.025

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0158590

> <r_qp_ACxDN^.5/SA>
   0.0086190

> <r_qp_glob>
   0.8918140

> <r_qp_QPpolrz>
    17.800

> <r_qp_QPlogPC16>
     6.263

> <r_qp_QPlogPoct>
     8.853

> <r_qp_QPlogPw>
     6.270

> <r_qp_QPlogPo/w>
     1.181

> <r_qp_QPlogS>
    -1.742

> <r_qp_CIQPlogS>
    -1.869

> <r_qp_QPlogHERG>
    -3.897

> <r_qp_QPPCaco>
   571.947

> <r_qp_QPlogBB>
    -0.833

> <r_qp_QPPMDCK>
   270.446

> <r_qp_QPlogKp>
    -2.993

> <r_qp_IP(eV)>
     8.875

> <r_qp_EA(eV)>
     0.639

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.460

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.211

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.724

> <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>
3.406918

$$$$
LBS_UY_121
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    1.4210    0.4920   -0.5860 C   0  0  0  0  0  0
    0.2450    1.0300   -1.1170 C   0  0  0  0  0  0
    0.2610    1.9740   -1.6570 H   0  0  0  0  0  0
   -0.9630    0.3530   -0.9460 C   0  0  0  0  0  0
   -1.8810    0.7700   -1.3530 H   0  0  0  0  0  0
   -0.9940   -0.8570   -0.2520 C   0  0  0  0  0  0
   -1.9370   -1.3840   -0.1220 H   0  0  0  0  0  0
    0.1830   -1.4010    0.2660 C   0  0  0  0  0  0
    0.1470   -2.3550    0.7880 H   0  0  0  0  0  0
    1.3960   -0.7260    0.0980 C   0  0  0  0  0  0
    2.6440   -1.3480    0.5820 C   0  0  0  0  0  0
    2.6380   -2.4680    1.0780 O   0  0  0  0  0  0
    3.8860   -0.5630    0.3990 C   0  0  0  0  0  0
    3.7620    0.9440    0.3320 C   0  0  2  0  0  0
    3.2400    1.3760    1.5900 O   0  0  0  0  0  0
    3.9860    1.7060    2.1210 H   0  0  0  0  0  0
    2.6980    1.2200   -0.7500 C   0  0  0  0  0  0
    2.8240    1.9840   -1.7000 O   0  0  0  0  0  0
    5.0440   -1.2330    0.2700 C   0  0  0  0  0  0
    5.0870   -2.3160    0.3190 H   0  0  0  0  0  0
    6.2460   -0.4750    0.0320 C   0  0  0  0  0  0
    6.2310    0.9770   -0.0660 C   0  0  0  0  0  0
    7.6340    1.4550   -0.3120 C   0  0  0  0  0  0
    7.9800    2.1040    0.5000 H   0  0  0  0  0  0
    7.7050    2.0060   -1.2570 H   0  0  0  0  0  0
    8.4750    0.1770   -0.3690 C   0  0  0  0  0  0
    8.9600    0.0730   -1.3460 H   0  0  0  0  0  0
    9.2510    0.1880    0.4030 H   0  0  0  0  0  0
    5.0870    1.6760    0.0700 C   0  0  0  0  0  0
    5.0610    3.1820    0.0230 C   0  0  0  0  0  0
    4.5320    3.5900    0.8900 H   0  0  0  0  0  0
    4.5660    3.5410   -0.8840 H   0  0  0  0  0  0
    6.0650    3.6160    0.0330 H   0  0  0  0  0  0
    7.4950   -0.9390   -0.1340 C   0  0  0  0  0  0
    7.9940   -2.3440   -0.1170 C   0  0  0  0  0  0
    7.2010   -3.0740    0.0630 H   0  0  0  0  0  0
    8.7430   -2.4680    0.6710 H   0  0  0  0  0  0
    8.4600   -2.5900   -1.0770 H   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 19  2  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 34  2  0  0  0
 22 23  1  0  0  0
 22 29  2  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 28  1  0  0  0
 26 34  1  0  0  0
 29 30  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
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
M  END
> <s_m_entry_id>
888

> <s_m_entry_name>
CamMedNP_druglike.899

> <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>
   292.334

> <r_qp_dipole>
     3.533

> <r_qp_SASA>
   523.925

> <r_qp_FOSA>
   231.128

> <r_qp_FISA>
   102.761

> <r_qp_PISA>
   190.035

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   918.641

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0135910

> <r_qp_ACxDN^.5/SA>
   0.0090660

> <r_qp_glob>
   0.8722890

> <r_qp_QPpolrz>
    31.783

> <r_qp_QPlogPC16>
     9.099

> <r_qp_QPlogPoct>
    14.486

> <r_qp_QPlogPw>
     8.894

> <r_qp_QPlogPo/w>
     2.589

> <r_qp_QPlogS>
    -4.000

> <r_qp_CIQPlogS>
    -4.095

> <r_qp_QPlogHERG>
    -4.505

> <r_qp_QPPCaco>
  1050.548

> <r_qp_QPlogBB>
    -0.397

> <r_qp_QPPMDCK>
   521.793

> <r_qp_QPlogKp>
    -2.648

> <r_qp_IP(eV)>
     8.837

> <r_qp_EA(eV)>
     0.966

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.180

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.180

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.152

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.065707

$$$$
BNG_UY_152
                    3D
 Structure written by MMmdl.
 18 19  0  0  1  0            999 V2000
    1.3710    0.6710   -0.4150 C   0  0  0  0  0  0
    0.1780    1.3320   -0.1160 C   0  0  0  0  0  0
    0.0860    2.4070   -0.2540 H   0  0  0  0  0  0
   -0.9170    0.6100    0.3670 C   0  0  0  0  0  0
   -1.8470    1.1210    0.6000 H   0  0  0  0  0  0
   -0.8180   -0.7690    0.5500 C   0  0  0  0  0  0
    0.3620   -1.4440    0.2580 C   0  0  0  0  0  0
    0.4560   -2.5160    0.3940 H   0  0  0  0  0  0
    1.4440   -0.7090   -0.2230 C   0  0  0  0  0  0
   -1.9160   -1.4250    1.0230 O   0  0  0  0  0  0
   -1.7080   -2.3710    1.1020 H   0  0  0  0  0  0
    2.6280   -1.4160   -0.5120 O   0  0  0  0  0  0
    3.7590   -0.7580   -0.9970 C   0  0  0  0  0  0
    3.6550    0.6970   -1.1900 C   0  0  0  0  0  0
    2.5390    1.3740   -0.9200 C   0  0  0  0  0  0
    4.7980   -1.3530   -1.2540 O   0  0  0  0  0  0
    4.5410    1.1930   -1.5670 H   0  0  0  0  0  0
    2.4850    2.4470   -1.0700 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  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 10  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 16  2  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 18  1  0  0  0
M  END
> <s_m_entry_id>
889

> <s_m_entry_name>
CamMedNP_druglike.900

> <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>
     4.845

> <r_qp_SASA>
   341.356

> <r_qp_FOSA>
     0.000

> <r_qp_FISA>
   126.258

> <r_qp_PISA>
   215.099

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   534.640

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0439070

> <r_qp_ACxDN^.5/SA>
   0.0095210

> <r_qp_glob>
   0.9332510

> <r_qp_QPpolrz>
    16.654

> <r_qp_QPlogPC16>
     6.027

> <r_qp_QPlogPoct>
     9.030

> <r_qp_QPlogPw>
     7.308

> <r_qp_QPlogPo/w>
     0.701

> <r_qp_QPlogS>
    -1.372

> <r_qp_CIQPlogS>
    -1.894

> <r_qp_QPlogHERG>
    -3.638

> <r_qp_QPPCaco>
   628.925

> <r_qp_QPlogBB>
    -0.463

> <r_qp_QPPMDCK>
   299.681

> <r_qp_QPlogKp>
    -2.993

> <r_qp_IP(eV)>
     9.343

> <r_qp_EA(eV)>
     0.915

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.514

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.139

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.224

> <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>
7.009841

$$$$
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>
890

> <s_m_entry_name>
CamMedNP_druglike.901

> <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

$$$$
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>
891

> <s_m_entry_name>
CamMedNP_druglike.902

> <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>
892

> <s_m_entry_name>
CamMedNP_druglike.903

> <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>
893

> <s_m_entry_name>
CamMedNP_druglike.904

> <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>
894

> <s_m_entry_name>
CamMedNP_druglike.905

> <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

$$$$
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>
895

> <s_m_entry_name>
CamMedNP_druglike.906

> <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>
896

> <s_m_entry_name>
CamMedNP_druglike.907

> <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

$$$$
AN_UY_118_1
                    3D
 Structure written by MMmdl.
 53 54  0  0  1  0            999 V2000
    1.1080    0.6790    0.2030 C   0  0  2  0  0  0
    0.9630    0.8540    1.7410 C   0  0  0  0  0  0
    1.7920    0.4120    2.2980 H   0  0  0  0  0  0
    0.0410    0.4020    2.1120 H   0  0  0  0  0  0
    0.9040    1.9080    2.0310 H   0  0  0  0  0  0
   -0.1050    1.4140   -0.4620 C   0  0  0  0  0  0
    0.2180    2.0910   -1.2620 H   0  0  0  0  0  0
   -0.5900    2.0700    0.2720 H   0  0  0  0  0  0
   -1.1680    0.4930   -1.0540 C   0  0  0  0  0  0
   -0.8440    0.1310   -2.0370 H   0  0  0  0  0  0
   -2.0860    1.0690   -1.2240 H   0  0  0  0  0  0
   -1.4600   -0.6760   -0.1300 C   0  0  0  0  0  0
   -2.3350   -1.2240   -0.5030 H   0  0  0  0  0  0
   -1.7560   -0.2800    0.8490 H   0  0  0  0  0  0
   -0.2480   -1.6290    0.0120 C   0  0  0  0  0  0
   -0.3350   -2.6990   -1.1100 C   0  0  0  0  0  0
   -0.3170   -2.2420   -2.1050 H   0  0  0  0  0  0
   -1.2610   -3.2800   -1.0340 H   0  0  0  0  0  0
    0.5000   -3.4050   -1.0530 H   0  0  0  0  0  0
   -0.3950   -2.3940    1.3450 C   0  0  0  0  0  0
    0.3160   -3.2250    1.4180 H   0  0  0  0  0  0
   -1.3970   -2.8300    1.4340 H   0  0  0  0  0  0
   -0.2470   -1.7470    2.2130 H   0  0  0  0  0  0
    1.1180   -0.8540   -0.1580 C   0  0  2  0  0  0
    1.3170   -0.8710   -1.2420 H   0  0  0  0  0  0
    2.3300   -1.5830    0.4910 C   0  0  0  0  0  0
    2.5150   -2.5130   -0.0600 H   0  0  0  0  0  0
    2.1160   -1.8780    1.5240 H   0  0  0  0  0  0
    3.6210   -0.7560    0.5210 C   0  0  0  0  0  0
    4.4800   -1.4250    0.3870 H   0  0  0  0  0  0
    3.7630   -0.2940    1.5040 H   0  0  0  0  0  0
    3.5730    0.3170   -0.5230 C   0  0  0  0  0  0
    4.3590    0.2480   -1.6110 C   0  0  0  0  0  0
    5.0960   -0.5400   -1.7300 H   0  0  0  0  0  0
    4.2800    0.9680   -2.4180 H   0  0  0  0  0  0
    1.9740    3.2130    0.5950 H   0  0  0  0  0  0
    2.4630    1.3500   -0.3630 C   0  0  2  0  0  0
    2.2340    1.6860   -1.3830 H   0  0  0  0  0  0
    2.8790    2.6070    0.4470 C   0  0  0  0  0  0
    3.9330    3.5850   -0.1260 C   0  0  2  0  0  0
    3.8710    4.4760    0.5160 H   0  0  0  0  0  0
    3.5880    4.0610   -1.5390 C   0  0  0  0  0  0
    2.5540    4.4200   -1.5860 H   0  0  0  0  0  0
    3.7070    3.2680   -2.2820 H   0  0  0  0  0  0
    4.2380    4.8910   -1.8380 H   0  0  0  0  0  0
    5.3720    3.0610   -0.0380 C   0  0  0  0  0  0
    5.6560    2.4800   -0.9190 H   0  0  0  0  0  0
    5.5120    2.4070    0.8310 H   0  0  0  0  0  0
    3.2130    2.3060    1.4480 H   0  0  0  0  0  0
    6.3600    4.1890    0.0800 C   0  0  0  0  0  0
    6.9860    4.6960   -0.8360 O   0  0  0  0  0  0
    6.4890    4.6340    1.3460 O   0  0  0  0  0  0
    7.1400    5.3640    1.2940 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 37  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 46  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 50  1  0  0  0
 50 51  2  0  0  0
 50 52  1  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
897

> <s_m_entry_name>
CamMedNP_druglike.908

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   292.461

> <r_qp_dipole>
     2.956

> <r_qp_SASA>
   537.849

> <r_qp_FOSA>
   420.786

> <r_qp_FISA>
   100.762

> <r_qp_PISA>
    16.301

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1021.181

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0085570

> <r_qp_ACxDN^.5/SA>
   0.0037190

> <r_qp_glob>
   0.9118140

> <r_qp_QPpolrz>
    32.301

> <r_qp_QPlogPC16>
     9.007

> <r_qp_QPlogPoct>
    12.874

> <r_qp_QPlogPw>
     4.362

> <r_qp_QPlogPo/w>
     4.686

> <r_qp_QPlogS>
    -4.681

> <r_qp_CIQPlogS>
    -4.334

> <r_qp_QPlogHERG>
    -1.229

> <r_qp_QPPCaco>
   277.952

> <r_qp_QPlogBB>
    -0.486

> <r_qp_QPPMDCK>
   157.683

> <r_qp_QPlogKp>
    -2.935

> <r_qp_IP(eV)>
     9.835

> <r_qp_EA(eV)>
    -0.947

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.693

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.413

> <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>
21

> <r_qp_Jm>
0.007077

$$$$
JDW_UD_081
                    3D
 Structure written by MMmdl.
 66 69  0  0  1  0            999 V2000
    1.4000    1.0090    0.3280 C   0  0  0  0  0  0
    1.3970   -0.2420    1.1950 C   0  0  0  0  0  0
    2.6660   -1.0780    0.9510 C   0  0  1  0  0  0
    3.9120   -0.2380    1.3160 C   0  0  2  0  0  0
    3.9600    1.1410    0.6140 C   0  0  2  0  0  0
    2.6160    1.9410    0.5580 C   0  0  2  0  0  0
    2.4680    2.6750    1.9060 C   0  0  0  0  0  0
    0.5020   -0.8230    0.9460 H   0  0  0  0  0  0
    1.5120    3.1930    2.0000 H   0  0  0  0  0  0
    3.2680    3.4080    2.0520 H   0  0  0  0  0  0
    2.5240    1.9770    2.7480 H   0  0  0  0  0  0
    4.4680    1.1730   -0.8230 C   0  0  0  0  0  0
    4.2020    2.6200   -1.2070 C   0  0  0  0  0  0
    2.7640    2.8760   -0.7200 C   0  0  2  0  0  0
    4.3100    2.7650   -2.2870 H   0  0  0  0  0  0
    4.9110    3.2860   -0.7000 H   0  0  0  0  0  0
    2.1210    2.4680   -1.5140 H   0  0  0  0  0  0
    2.3920    4.3850   -0.5950 C   0  0  2  0  0  0
    0.8700    4.5710   -0.4560 C   0  0  0  0  0  0
    2.9610    5.1710   -1.7190 N   0  0  0  0  0  0
    2.8650    4.7570    0.3210 H   0  0  0  0  0  0
    0.6010    5.6280   -0.3690 H   0  0  0  0  0  0
    0.4750    4.0770    0.4320 H   0  0  0  0  0  0
    0.3300    4.1520   -1.3120 H   0  0  0  0  0  0
    3.0780    6.5940   -1.4040 C   0  0  0  0  0  0
    2.2940    4.9870   -3.0070 C   0  0  0  0  0  0
    3.6290    7.1170   -2.1950 H   0  0  0  0  0  0
    3.6510    6.7440   -0.4820 H   0  0  0  0  0  0
    2.1050    7.0830   -1.2900 H   0  0  0  0  0  0
    2.2170    3.9300   -3.2770 H   0  0  0  0  0  0
    2.8790    5.4620   -3.8030 H   0  0  0  0  0  0
    1.2900    5.4250   -3.0280 H   0  0  0  0  0  0
    1.3710    0.6730   -0.7170 H   0  0  0  0  0  0
    1.3080    0.0430    2.2480 H   0  0  0  0  0  0
    0.4680    1.5650    0.4900 H   0  0  0  0  0  0
    2.6420   -2.4780    1.6750 C   0  0  1  0  0  0
    3.9930   -3.2080    1.3900 C   0  0  1  0  0  0
    5.2090   -2.3760    1.8070 C   0  0  0  0  0  0
    5.2130   -1.0270    1.0960 C   0  0  0  0  0  0
    2.3960   -2.3160    3.2000 C   0  0  0  0  0  0
    6.1310   -2.9130    1.5520 H   0  0  0  0  0  0
    5.2290   -2.2260    2.8920 H   0  0  0  0  0  0
    5.3680   -1.2090    0.0250 H   0  0  0  0  0  0
    6.0690   -0.4390    1.4460 H   0  0  0  0  0  0
    2.7200   -1.2820   -0.1290 H   0  0  0  0  0  0
    3.8530   -0.0200    2.3910 H   0  0  0  0  0  0
    1.4130   -1.8770    3.4010 H   0  0  0  0  0  0
    3.1430   -1.6760    3.6780 H   0  0  0  0  0  0
    2.4120   -3.2740    3.7280 H   0  0  0  0  0  0
    1.4990   -3.3630    1.0870 C   0  0  0  0  0  0
    1.6420   -4.8370    1.3620 C   0  0  0  0  0  0
    2.7830   -5.3950    1.7900 C   0  0  0  0  0  0
    4.0510   -4.6160    2.0110 C   0  0  0  0  0  0
    4.8920   -5.1630    1.5660 H   0  0  0  0  0  0
    4.2500   -4.5590    3.0880 H   0  0  0  0  0  0
    2.7490   -6.7880    2.0110 N   0  3  0  0  0  0
    2.9790   -7.0410    2.9810 H   0  0  0  0  0  0
    3.3800   -7.3050    1.3850 H   0  0  0  0  0  0
    4.0630   -3.3450    0.2990 H   0  0  0  0  0  0
    4.6870    1.7360    1.1910 H   0  0  0  0  0  0
    3.9100    0.4850   -1.4670 H   0  0  0  0  0  0
    5.5350    0.9410   -0.9020 H   0  0  0  0  0  0
    1.4460   -3.2390   -0.0030 H   0  0  0  0  0  0
    0.5310   -3.0380    1.4860 H   0  0  0  0  0  0
    0.7540   -5.4410    1.1890 H   0  0  0  0  0  0
    1.8370   -7.1461    1.7659 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  5 60  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
 12 13  1  0  0  0
 12 61  1  0  0  0
 12 62  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 14 17  1  0  0  0
 14 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 22  1  0  0  0
 19 23  1  0  0  0
 19 24  1  0  0  0
 20 25  1  0  0  0
 20 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 25 29  1  0  0  0
 26 30  1  0  0  0
 26 31  1  0  0  0
 26 32  1  0  0  0
 36 37  1  0  0  0
 36 40  1  0  0  0
 36 50  1  0  0  0
 37 38  1  0  0  0
 37 53  1  0  0  0
 37 59  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 38 42  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 50 51  1  0  0  0
 50 63  1  0  0  0
 50 64  1  0  0  0
 51 52  2  0  0  0
 51 65  1  0  0  0
 52 53  1  0  0  0
 52 56  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 66  1  0  0  0
M  CHG  1  56   1
M  END
> <s_m_entry_id>
898

> <s_m_entry_name>
CamMedNP_druglike.909

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <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>
   344.582

> <r_qp_dipole>
     1.314

> <r_qp_SASA>
   626.122

> <r_qp_FOSA>
   528.881

> <r_qp_FISA>
    61.027

> <r_qp_PISA>
    36.215

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1185.578

> <r_qp_donorHB>
     1.500

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0014560

> <r_qp_ACxDN^.5/SA>
   0.0058680

> <r_qp_glob>
   0.8652190

> <r_qp_QPpolrz>
    39.712

> <r_qp_QPlogPC16>
    10.288

> <r_qp_QPlogPoct>
    16.423

> <r_qp_QPlogPw>
     6.378

> <r_qp_QPlogPo/w>
     4.472

> <r_qp_QPlogS>
    -4.788

> <r_qp_CIQPlogS>
    -3.951

> <r_qp_QPlogHERG>
    -4.612

> <r_qp_QPPCaco>
   651.756

> <r_qp_QPlogBB>
     0.238

> <r_qp_QPPMDCK>
   344.570

> <r_qp_QPlogKp>
    -4.291

> <r_qp_IP(eV)>
     8.698

> <r_qp_EA(eV)>
    -1.038

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     1.107

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    30.001

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000287

$$$$
OTH_UY_013
                    3D
 Structure written by MMmdl.
 68 71  0  0  1  0            999 V2000
    0.8510    0.7340   -1.9320 C   0  0  1  0  0  0
    0.3690   -0.1340   -3.1230 C   0  0  0  0  0  0
    1.1480   -0.8070   -3.4910 H   0  0  0  0  0  0
    0.0740    0.4890   -3.9740 H   0  0  0  0  0  0
   -0.4870   -0.7630   -2.8690 H   0  0  0  0  0  0
   -0.3320    1.5930   -1.3510 C   0  0  2  0  0  0
    0.0990    2.1980   -0.5370 H   0  0  0  0  0  0
   -1.4340    0.6990   -0.6940 C   0  0  1  0  0  0
   -1.8870    0.0490   -1.4500 H   0  0  0  0  0  0
   -0.8380   -0.2150    0.3860 C   0  0  0  0  0  0
   -1.6060   -0.8970    0.7680 H   0  0  0  0  0  0
   -0.5010    0.3890    1.2380 H   0  0  0  0  0  0
    0.3370   -1.0390   -0.1360 C   0  0  0  0  0  0
   -0.0170   -1.7820   -0.8600 H   0  0  0  0  0  0
    0.7670   -1.6040    0.7000 H   0  0  0  0  0  0
    1.4090   -0.1370   -0.7590 C   0  0  1  0  0  0
    1.7300    0.5540    0.0370 H   0  0  0  0  0  0
    2.6600   -0.9420   -1.1500 C   0  0  0  0  0  0
    2.4000   -1.7000   -1.8950 H   0  0  0  0  0  0
    3.0270   -1.4870   -0.2700 H   0  0  0  0  0  0
    3.7680   -0.0060   -1.6620 C   0  0  1  0  0  0
    5.0180   -0.7140   -1.9690 N   0  0  0  0  0  0
    5.3130   -1.2400   -1.1470 H   0  0  0  0  0  0
    4.9710   -1.6140   -3.1120 C   0  0  0  0  0  0
    5.9470   -2.0980   -3.2210 H   0  0  0  0  0  0
    4.7800   -1.0810   -4.0470 H   0  0  0  0  0  0
    4.2290   -2.4080   -2.9870 H   0  0  0  0  0  0
    4.0210    0.6640   -0.8290 H   0  0  0  0  0  0
    3.2790    0.8950   -2.8040 C   0  0  0  0  0  0
    3.0890    0.3130   -3.7130 H   0  0  0  0  0  0
    4.0600    1.6220   -3.0610 H   0  0  0  0  0  0
    2.0020    1.6550   -2.4280 C   0  0  0  0  0  0
    1.6820    2.2350   -3.3020 H   0  0  0  0  0  0
    2.2500    2.3840   -1.6450 H   0  0  0  0  0  0
   -0.9280    2.6270   -2.3440 C   0  0  0  0  0  0
   -1.2340    2.1350   -3.2720 H   0  0  0  0  0  0
   -0.1600    3.3560   -2.6250 H   0  0  0  0  0  0
   -2.1260    3.4140   -1.7740 C   0  0  0  0  0  0
   -2.5400    4.0510   -2.5650 H   0  0  0  0  0  0
   -1.7570    4.0850   -0.9890 H   0  0  0  0  0  0
   -3.2070    2.4800   -1.2110 C   0  0  1  0  0  0
   -3.8540    1.6660   -2.3620 C   0  0  0  0  0  0
   -3.1310    1.0740   -2.9270 H   0  0  0  0  0  0
   -4.3450    2.3360   -3.0780 H   0  0  0  0  0  0
   -4.6180    0.9670   -2.0010 H   0  0  0  0  0  0
   -2.5150    1.6210   -0.1240 C   0  0  1  0  0  0
   -1.9900    2.3040    0.5700 H   0  0  0  0  0  0
   -4.3480    3.0500   -0.3660 C   0  0  0  0  0  0
   -5.1360    4.2840   -0.7790 C   0  0  2  0  0  0
   -4.3580    5.5800   -0.4960 C   0  0  0  0  0  0
   -4.9600    6.4650   -0.7300 H   0  0  0  0  0  0
   -3.4620    5.6540   -1.1180 H   0  0  0  0  0  0
   -4.0390    5.6480    0.5500 H   0  0  0  0  0  0
   -6.5120    4.2890   -0.2180 N   0  0  0  0  0  0
   -7.4760    4.8800   -1.1470 C   0  0  0  0  0  0
   -8.4940    4.8050   -0.7480 H   0  0  0  0  0  0
   -7.4800    4.3370   -2.0990 H   0  0  0  0  0  0
   -7.2640    5.9360   -1.3510 H   0  0  0  0  0  0
   -6.6400    4.9120    1.1000 C   0  0  0  0  0  0
   -5.9080    4.5190    1.8120 H   0  0  0  0  0  0
   -7.6280    4.6920    1.5220 H   0  0  0  0  0  0
   -6.5300    6.0020    1.0650 H   0  0  0  0  0  0
   -5.2340    4.2070   -1.8700 H   0  0  0  0  0  0
   -4.6160    2.1870    0.6380 C   0  0  0  0  0  0
   -5.4420    2.2770    1.3290 H   0  0  0  0  0  0
   -3.6590    1.0310    0.6880 C   0  0  0  0  0  0
   -4.0970    0.1340    0.2390 H   0  0  0  0  0  0
   -3.3520    0.8120    1.7150 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  1 32  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 35  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 46  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
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
 21 29  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 41 48  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 66  1  0  0  0
 48 49  1  0  0  0
 48 64  2  0  0  0
 49 50  1  0  0  0
 49 54  1  0  0  0
 49 63  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 59  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 66 67  1  0  0  0
 66 68  1  0  0  0
M  END
> <s_m_entry_id>
899

> <s_m_entry_name>
CamMedNP_druglike.910

> <i_qp_#stars>
2

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   358.609

> <r_qp_dipole>
     0.555

> <r_qp_SASA>
   645.826

> <r_qp_FOSA>
   597.857

> <r_qp_FISA>
    27.838

> <r_qp_PISA>
    20.131

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1256.418

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0002450

> <r_qp_ACxDN^.5/SA>
   0.0054190

> <r_qp_glob>
   0.8719120

> <r_qp_QPpolrz>
    42.394

> <r_qp_QPlogPC16>
    10.462

> <r_qp_QPlogPoct>
    16.753

> <r_qp_QPlogPw>
     5.850

> <r_qp_QPlogPo/w>
     4.505

> <r_qp_QPlogS>
    -3.836

> <r_qp_CIQPlogS>
    -3.050

> <r_qp_QPlogHERG>
    -5.153

> <r_qp_QPPCaco>
   335.517

> <r_qp_QPlogBB>
     0.936

> <r_qp_QPPMDCK>
   185.979

> <r_qp_QPlogKp>
    -5.799

> <r_qp_IP(eV)>
     9.056

> <r_qp_EA(eV)>
    -1.117

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     1.252

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    19.118

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
8.3e-05

$$$$
ZTF_UY_129_1
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
    1.3920    0.7430    0.4700 C   0  0  2  0  0  0
    1.2730    0.4900    1.9950 C   0  0  0  0  0  0
    2.0560   -0.1810    2.3640 H   0  0  0  0  0  0
    0.3080    0.0700    2.2790 H   0  0  0  0  0  0
    1.3670    1.4210    2.5680 H   0  0  0  0  0  0
    0.1960    1.6310    0.0000 C   0  0  0  0  0  0
    0.5250    2.3600   -0.7530 H   0  0  0  0  0  0
   -0.1780    2.2290    0.8420 H   0  0  0  0  0  0
   -0.9820    0.8710   -0.6200 C   0  0  0  0  0  0
   -0.8240    0.7780   -1.7020 H   0  0  0  0  0  0
   -1.8960    1.4640   -0.5000 H   0  0  0  0  0  0
   -1.1800   -0.5120   -0.0160 C   0  0  0  0  0  0
   -2.0740   -0.9710   -0.4570 H   0  0  0  0  0  0
   -1.4260   -0.3870    1.0440 H   0  0  0  0  0  0
    0.0570   -1.4320   -0.2240 C   0  0  1  0  0  0
   -0.1770   -2.2250   -1.5370 C   0  0  0  0  0  0
    0.6840   -2.8470   -1.8050 H   0  0  0  0  0  0
   -0.3670   -1.5530   -2.3810 H   0  0  0  0  0  0
   -1.0400   -2.8960   -1.4440 H   0  0  0  0  0  0
    1.3710   -0.5810   -0.3690 C   0  0  2  0  0  0
    1.3940   -0.2550   -1.4240 H   0  0  0  0  0  0
    2.6700   -1.3800   -0.1790 C   0  0  0  0  0  0
    2.6420   -2.3220   -0.7360 H   0  0  0  0  0  0
    2.8200   -1.6400    0.8750 H   0  0  0  0  0  0
    3.8650   -0.5800   -0.6820 C   0  0  0  0  0  0
    3.8610   -0.5770   -1.7800 H   0  0  0  0  0  0
    4.7830   -1.0860   -0.3600 H   0  0  0  0  0  0
    3.8780    0.8520   -0.2160 C   0  0  0  0  0  0
    2.7300    1.4940    0.2840 C   0  0  0  0  0  0
    0.1240   -2.4400    0.9340 C   0  0  0  0  0  0
   -0.3500   -2.3080    2.0520 O   0  0  0  0  0  0
    0.8090   -3.5630    0.6390 O   0  0  0  0  0  0
    0.7780   -4.0960    1.4610 H   0  0  0  0  0  0
    5.0830    1.5690   -0.3470 C   0  0  0  0  0  0
    5.9580    1.0680   -0.7580 H   0  0  0  0  0  0
    5.1810    2.9100    0.0420 C   0  0  0  0  0  0
    6.4780    3.6660   -0.1110 C   0  0  0  0  0  0
    6.5300    4.4630   -1.3830 C   0  0  0  0  0  0
    6.4590    3.9080   -2.3160 H   0  0  0  0  0  0
    6.6690    5.7940   -1.4330 C   0  0  0  0  0  0
    6.7030    6.3110   -2.3870 H   0  0  0  0  0  0
    6.7480    6.3940   -0.5320 H   0  0  0  0  0  0
    7.3200    2.9610   -0.1020 H   0  0  0  0  0  0
    6.6230    4.3080    0.7670 H   0  0  0  0  0  0
    4.0460    3.5430    0.5500 C   0  0  0  0  0  0
    4.0880    4.5860    0.8540 H   0  0  0  0  0  0
    2.8430    2.8450    0.6730 C   0  0  0  0  0  0
    1.9870    3.3730    1.0880 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 29  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 30  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
 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 27  1  0  0  0
 25 28  1  0  0  0
 28 29  2  0  0  0
 28 34  1  0  0  0
 29 47  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
900

> <s_m_entry_name>
CamMedNP_druglike.911

> <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>
   298.424

> <r_qp_dipole>
     2.204

> <r_qp_SASA>
   557.066

> <r_qp_FOSA>
   374.696

> <r_qp_FISA>
    65.865

> <r_qp_PISA>
   116.506

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1015.496

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0047830

> <r_qp_ACxDN^.5/SA>
   0.0035900

> <r_qp_glob>
   0.8770890

> <r_qp_QPpolrz>
    33.672

> <r_qp_QPlogPC16>
     9.259

> <r_qp_QPlogPoct>
    13.217

> <r_qp_QPlogPw>
     5.073

> <r_qp_QPlogPo/w>
     5.002

> <r_qp_QPlogS>
    -5.195

> <r_qp_CIQPlogS>
    -4.762

> <r_qp_QPlogHERG>
    -2.269

> <r_qp_QPPCaco>
   595.532

> <r_qp_QPlogBB>
    -0.188

> <r_qp_QPPMDCK>
   359.325

> <r_qp_QPlogKp>
    -2.035

> <r_qp_IP(eV)>
     9.262

> <r_qp_EA(eV)>
    -0.292

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.713

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.940

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    39.076

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.017563

$$$$
SNG_UY_023
                    3D
 Structure written by MMmdl.
 52 56  0  0  1  0            999 V2000
    2.0050    1.0960    0.9380 C   0  0  1  0  0  0
    0.5320    1.7970    0.7460 C   0  0  1  0  0  0
    0.4480    2.0130   -0.3190 H   0  0  0  0  0  0
   -0.6470    0.8080    1.1860 C   0  0  1  0  0  0
    2.3840    0.9080    2.4380 C   0  0  0  0  0  0
    3.4600    0.8230    2.5980 H   0  0  0  0  0  0
    1.9670    0.0000    2.8730 H   0  0  0  0  0  0
    2.0800    1.7450    3.0680 H   0  0  0  0  0  0
   -0.5190   -0.5730    0.5400 C   0  0  0  0  0  0
   -1.2730   -1.2550    0.9540 H   0  0  0  0  0  0
    0.8570   -1.2100    0.7060 C   0  0  0  0  0  0
    0.8450   -2.1510    0.1460 H   0  0  0  0  0  0
    0.9880   -1.4860    1.7560 H   0  0  0  0  0  0
    2.0080   -0.3060    0.2050 C   0  0  2  0  0  0
   -0.7460   -0.5040   -0.5310 H   0  0  0  0  0  0
    1.7620   -0.0930   -0.8450 H   0  0  0  0  0  0
    3.4100   -1.0170    0.1090 C   0  0  1  0  0  0
    3.3570   -2.2060   -0.8860 C   0  0  0  0  0  0
    2.7180   -3.0220   -0.5360 H   0  0  0  0  0  0
    4.3550   -2.6370   -1.0340 H   0  0  0  0  0  0
    2.9840   -1.8880   -1.8660 H   0  0  0  0  0  0
    4.4520   -0.0230   -0.4730 C   0  0  0  0  0  0
    4.2200    0.1630   -1.5310 H   0  0  0  0  0  0
    5.4570   -0.4650   -0.4590 H   0  0  0  0  0  0
    4.5050    1.3260    0.2350 C   0  0  0  0  0  0
    5.1820    1.9880   -0.3210 H   0  0  0  0  0  0
    4.9530    1.2280    1.2280 H   0  0  0  0  0  0
    3.1280    1.9830    0.3060 C   0  0  0  0  0  0
    2.8860    2.2340   -0.7300 H   0  0  0  0  0  0
    3.2090    2.9330    0.8470 H   0  0  0  0  0  0
    3.9400   -1.5890    1.4280 C   0  0  0  0  0  0
    4.9570   -1.2540    2.0150 O   0  0  0  0  0  0
    3.1860   -2.5860    1.9320 O   0  0  0  0  0  0
    3.6520   -2.8620    2.7480 H   0  0  0  0  0  0
    0.3910    3.1560    1.5250 C   0  0  0  0  0  0
    0.4540    4.0070    0.8340 H   0  0  0  0  0  0
    1.2120    3.3200    2.2260 H   0  0  0  0  0  0
   -0.8990    3.2850    2.2920 C   0  0  2  0  0  0
   -0.9990    4.2590    2.7560 H   0  0  0  0  0  0
   -1.3920    2.0920    3.0620 C   0  0  2  0  0  0
   -0.8060    0.7450    2.7420 C   0  0  0  0  0  0
    0.0990    0.5720    3.3120 H   0  0  0  0  0  0
   -1.5210   -0.0360    3.0290 H   0  0  0  0  0  0
   -1.7940    2.2070    4.0560 H   0  0  0  0  0  0
   -2.1560    2.5500    1.8620 C   0  0  1  0  0  0
   -3.4860    3.2120    2.0160 C   0  0  0  0  0  0
   -4.2620    2.4710    2.2360 H   0  0  0  0  0  0
   -3.7590    3.7300    1.0910 H   0  0  0  0  0  0
   -3.4850    3.9470    2.8270 H   0  0  0  0  0  0
   -2.0440    1.4380    0.8480 C   0  0  0  0  0  0
   -2.1670    1.7840   -0.1790 H   0  0  0  0  0  0
   -2.8420    0.7030    1.0230 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 14  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 35  1  0  0  0
  4  9  1  0  0  0
  4 41  1  0  0  0
  4 50  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 15  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 14  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 31  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
 25 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
M  END
> <s_m_entry_id>
901

> <s_m_entry_name>
CamMedNP_druglike.912

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   302.456

> <r_qp_dipole>
     2.167

> <r_qp_SASA>
   510.946

> <r_qp_FOSA>
   439.511

> <r_qp_FISA>
    63.817

> <r_qp_PISA>
     7.618

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   969.930

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0048400

> <r_qp_ACxDN^.5/SA>
   0.0039140

> <r_qp_glob>
   0.9274350

> <r_qp_QPpolrz>
    30.167

> <r_qp_QPlogPC16>
     8.316

> <r_qp_QPlogPoct>
    11.901

> <r_qp_QPlogPw>
     3.987

> <r_qp_QPlogPo/w>
     4.606

> <r_qp_QPlogS>
    -4.191

> <r_qp_CIQPlogS>
    -4.406

> <r_qp_QPlogHERG>
    -0.935

> <r_qp_QPPCaco>
   622.769

> <r_qp_QPlogBB>
    -0.172

> <r_qp_QPPMDCK>
   377.120

> <r_qp_QPlogKp>
    -2.285

> <r_qp_IP(eV)>
    10.324

> <r_qp_EA(eV)>
    -1.019

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.553

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.809

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
3

> <i_qp_#in56>
11

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.101158

$$$$
SNG_UY_020_1
                    3D
 Structure written by MMmdl.
 54 55  0  0  1  0            999 V2000
    1.6700    0.4900   -0.0680 C   0  0  1  0  0  0
    1.6730    0.4520    1.0350 H   0  0  0  0  0  0
    0.4100    1.3110   -0.4260 C   0  0  0  0  0  0
    0.2340    1.3000   -1.5080 H   0  0  0  0  0  0
    0.5180    2.3660   -0.1540 H   0  0  0  0  0  0
   -0.8200    0.7650    0.2970 C   0  0  0  0  0  0
   -0.8480    1.1660    1.3180 H   0  0  0  0  0  0
   -1.7230    1.1250   -0.2090 H   0  0  0  0  0  0
   -0.8610   -0.7290    0.3870 C   0  0  0  0  0  0
   -1.7920   -1.1450    0.7660 H   0  0  0  0  0  0
    0.1440   -1.5530    0.0340 C   0  0  0  0  0  0
   -0.0710   -3.0460    0.1160 C   0  0  0  0  0  0
   -1.1310   -3.2990    0.2350 H   0  0  0  0  0  0
    0.4590   -3.4700    0.9740 H   0  0  0  0  0  0
    0.2720   -3.5500   -0.7920 H   0  0  0  0  0  0
    1.4880   -1.0110   -0.5190 C   0  0  1  0  0  0
    1.3620   -1.1760   -2.0540 C   0  0  0  0  0  0
    1.2700   -2.2310   -2.3390 H   0  0  0  0  0  0
    2.2250   -0.7990   -2.5940 H   0  0  0  0  0  0
    0.4790   -0.6680   -2.4580 H   0  0  0  0  0  0
    2.6960   -1.8490   -0.0070 C   0  0  0  0  0  0
    3.0600   -2.5120   -0.8030 H   0  0  0  0  0  0
    2.4030   -2.5170    0.8100 H   0  0  0  0  0  0
    3.8730   -1.0360    0.5270 C   0  0  0  0  0  0
    4.7400   -1.6990    0.6420 H   0  0  0  0  0  0
    3.6380   -0.6910    1.5430 H   0  0  0  0  0  0
    4.2440    0.1730   -0.3390 C   0  0  1  0  0  0
    4.9080   -0.2800   -1.6460 C   0  0  0  0  0  0
    5.3160    0.5670   -2.2040 H   0  0  0  0  0  0
    4.2370   -0.8330   -2.3020 H   0  0  0  0  0  0
    5.0590    0.6530    0.2060 H   0  0  0  0  0  0
    3.0520    1.2010   -0.4470 C   0  0  1  0  0  0
    2.9720    1.8930   -1.8250 C   0  0  0  0  0  0
    2.2560    2.7220   -1.8170 H   0  0  0  0  0  0
    2.6670    1.2150   -2.6220 H   0  0  0  0  0  0
    3.9350    2.3170   -2.1250 H   0  0  0  0  0  0
    3.2700    2.3300    0.6560 C   0  0  0  0  0  0
    3.4960    1.8510    1.6180 H   0  0  0  0  0  0
    2.3170    2.8470    0.8170 H   0  0  0  0  0  0
    4.2920    3.4590    0.3960 C   0  0  0  0  0  0
    4.0990    4.2520    1.1330 H   0  0  0  0  0  0
    4.0840    3.9380   -0.5670 H   0  0  0  0  0  0
    5.7580    3.0930    0.5160 C   0  0  0  0  0  0
    6.5460    3.1260   -0.5710 C   0  0  0  0  0  0
    6.1280    3.4190   -1.5300 H   0  0  0  0  0  0
    6.2180    2.7630    1.9130 C   0  0  0  0  0  0
    5.9660    1.7290    2.1680 H   0  0  0  0  0  0
    5.7300    3.4210    2.6400 H   0  0  0  0  0  0
    7.2910    2.9050    2.0580 H   0  0  0  0  0  0
    5.7540   -0.9430   -1.4270 H   0  0  0  0  0  0
    7.9630    2.7610   -0.6240 C   0  0  0  0  0  0
    8.6430    2.2160    0.2280 O   0  0  0  0  0  0
    8.4720    3.1130   -1.8220 O   0  0  0  0  0  0
    9.4120    2.8420   -1.7830 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 16  1  0  0  0
  1 32  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  2  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  1  0  0  0
 16 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
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 50  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  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
 40 43  1  0  0  0
 43 44  2  0  0  0
 43 46  1  0  0  0
 44 45  1  0  0  0
 44 51  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 51 52  2  0  0  0
 51 53  1  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
902

> <s_m_entry_name>
CamMedNP_druglike.913

> <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>
-1

> <r_qp_mol_MW>
   304.472

> <r_qp_dipole>
     2.114

> <r_qp_SASA>
   535.608

> <r_qp_FOSA>
   403.166

> <r_qp_FISA>
    94.336

> <r_qp_PISA>
    38.106

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1042.882

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0042870

> <r_qp_ACxDN^.5/SA>
   0.0037340

> <r_qp_glob>
   0.9285550

> <r_qp_QPpolrz>
    33.378

> <r_qp_QPlogPC16>
     9.395

> <r_qp_QPlogPoct>
    13.254

> <r_qp_QPlogPw>
     4.461

> <r_qp_QPlogPo/w>
     4.898

> <r_qp_QPlogS>
    -4.640

> <r_qp_CIQPlogS>
    -4.647

> <r_qp_QPlogHERG>
    -1.062

> <r_qp_QPPCaco>
   319.822

> <r_qp_QPlogBB>
    -0.407

> <r_qp_QPPMDCK>
   183.507

> <r_qp_QPlogKp>
    -2.740

> <r_qp_IP(eV)>
     9.427

> <r_qp_EA(eV)>
     0.112

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.757

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.383

> <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>
22

> <r_qp_Jm>
0.01269

$$$$
PTA_UDS_060_1
                    3D
 Structure written by MMmdl.
 44 45  0  0  1  0            999 V2000
    1.2600    0.7980   -1.8480 C   0  0  0  0  0  0
    2.1660    1.2320   -2.2680 H   0  0  0  0  0  0
    0.0430    1.0010   -2.5020 C   0  0  0  0  0  0
    0.0280    1.5880   -3.4150 H   0  0  0  0  0  0
   -1.1240    0.4450   -1.9780 C   0  0  0  0  0  0
   -2.3170    0.6260   -2.6210 O   0  0  0  0  0  0
   -2.1710    1.1630   -3.4170 H   0  0  0  0  0  0
   -1.0970   -0.3060   -0.7970 C   0  0  0  0  0  0
   -2.3430   -0.9340   -0.2150 C   0  0  0  0  0  0
   -2.4570   -2.3930   -0.5670 C   0  0  0  0  0  0
   -2.6950   -2.5690   -1.6160 H   0  0  0  0  0  0
   -2.3200   -3.4610    0.2440 C   0  0  0  0  0  0
   -2.4910   -4.8570   -0.2980 C   0  0  0  0  0  0
   -2.7350   -4.8640   -1.3650 H   0  0  0  0  0  0
   -3.3010   -5.3710    0.2300 H   0  0  0  0  0  0
   -1.5690   -5.4320   -0.1640 H   0  0  0  0  0  0
   -1.9880   -3.4070    1.7090 C   0  0  0  0  0  0
   -1.8040   -2.3960    2.0790 H   0  0  0  0  0  0
   -1.0830   -3.9900    1.9100 H   0  0  0  0  0  0
   -2.8080   -3.8310    2.2970 H   0  0  0  0  0  0
   -3.2410   -0.4200   -0.5790 H   0  0  0  0  0  0
   -2.3530   -0.7630    0.8660 H   0  0  0  0  0  0
    0.1380   -0.5060   -0.1530 C   0  0  0  0  0  0
    0.1480   -1.0990    0.7580 H   0  0  0  0  0  0
    1.3160    0.0380   -0.6750 C   0  0  0  0  0  0
    2.6390   -0.1710   -0.0240 C   0  0  0  0  0  0
    2.7270   -1.1340    1.1440 C   0  0  0  0  0  0
    4.1700   -1.3510    1.6010 C   0  0  0  0  0  0
    4.2340   -2.3460    2.7330 C   0  0  0  0  0  0
    4.6180   -0.4010    1.9200 H   0  0  0  0  0  0
    4.7880   -1.7040    0.7660 H   0  0  0  0  0  0
    2.2970   -2.0950    0.8370 H   0  0  0  0  0  0
    2.1370   -0.7280    1.9740 H   0  0  0  0  0  0
    3.6170    0.4370   -0.4500 O   0  0  0  0  0  0
    4.1180   -1.9180    4.0620 C   0  0  0  0  0  0
    4.0080   -0.8610    4.2920 H   0  0  0  0  0  0
    4.1380   -2.8440    5.1070 C   0  0  0  0  0  0
    4.0470   -2.5040    6.1350 H   0  0  0  0  0  0
    4.2710   -4.2040    4.8320 C   0  0  0  0  0  0
    4.2850   -4.9250    5.6450 H   0  0  0  0  0  0
    4.3830   -4.6400    3.5120 C   0  0  0  0  0  0
    4.4840   -5.7010    3.2970 H   0  0  0  0  0  0
    4.3620   -3.7160    2.4670 C   0  0  0  0  0  0
    4.4430   -4.0700    1.4420 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 25  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 23  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 12 17  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  1  0  0  0
 17 20  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
 26 34  2  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 33  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 29 35  2  0  0  0
 29 43  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
903

> <s_m_entry_name>
CamMedNP_druglike.914

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   294.393

> <r_qp_dipole>
     2.874

> <r_qp_SASA>
   623.795

> <r_qp_FOSA>
   240.733

> <r_qp_FISA>
    81.350

> <r_qp_PISA>
   301.712

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1081.532

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.750

> <r_qp_dip^2/V>
   0.0076370

> <r_qp_ACxDN^.5/SA>
   0.0044090

> <r_qp_glob>
   0.8168640

> <r_qp_QPpolrz>
    35.516

> <r_qp_QPlogPC16>
    11.160

> <r_qp_QPlogPoct>
    14.361

> <r_qp_QPlogPw>
     6.455

> <r_qp_QPlogPo/w>
     4.587

> <r_qp_QPlogS>
    -5.266

> <r_qp_CIQPlogS>
    -4.792

> <r_qp_QPlogHERG>
    -5.934

> <r_qp_QPPCaco>
  1676.726

> <r_qp_QPlogBB>
    -0.671

> <r_qp_QPPMDCK>
   864.902

> <r_qp_QPlogKp>
    -1.284

> <r_qp_IP(eV)>
     9.356

> <r_qp_EA(eV)>
     0.355

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.731

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.013

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.048684

$$$$
BNG_UY_102_1
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    1.2770    0.9820    1.0920 C   0  0  2  0  0  0
    0.7150    0.4550    2.4380 C   0  0  0  0  0  0
    1.4330    0.5610    3.2580 H   0  0  0  0  0  0
    0.4450   -0.6030    2.3960 H   0  0  0  0  0  0
   -0.1880    0.9830    2.7530 H   0  0  0  0  0  0
    0.2750    1.9870    0.3910 C   0  0  1  0  0  0
    0.8350    2.3690   -0.4770 H   0  0  0  0  0  0
   -1.0230    1.3000   -0.1900 C   0  0  1  0  0  0
   -1.1760    1.6760   -1.6900 C   0  0  0  0  0  0
   -0.2300    1.6350   -2.2380 H   0  0  0  0  0  0
   -1.8960    1.0170   -2.1910 H   0  0  0  0  0  0
   -1.0650   -0.2160    0.0060 C   0  0  0  0  0  0
   -1.8720   -0.6620   -0.5910 H   0  0  0  0  0  0
   -1.3430   -0.4390    1.0430 H   0  0  0  0  0  0
    0.2400   -0.9360   -0.3240 C   0  0  0  0  0  0
    0.2650   -1.1360   -1.4040 H   0  0  0  0  0  0
    0.2000   -1.9210    0.1510 H   0  0  0  0  0  0
    1.5300   -0.1690    0.0540 C   0  0  2  0  0  0
    1.8040    0.3580   -0.8760 H   0  0  0  0  0  0
    2.7630   -1.0990    0.3380 C   0  0  2  0  0  0
    2.5900   -2.0740    1.5210 C   0  0  0  0  0  0
    2.5180   -1.5650    2.4840 H   0  0  0  0  0  0
    3.4500   -2.7520    1.5890 H   0  0  0  0  0  0
    1.7040   -2.7090    1.4200 H   0  0  0  0  0  0
    4.0130   -0.2240    0.6130 C   0  0  0  0  0  0
    4.3170    0.3010   -0.3030 H   0  0  0  0  0  0
    4.8680   -0.8570    0.8860 H   0  0  0  0  0  0
    3.7920    0.8230    1.6970 C   0  0  0  0  0  0
    4.6980    1.4340    1.7920 H   0  0  0  0  0  0
    3.6480    0.3470    2.6720 H   0  0  0  0  0  0
    2.6140    1.7320    1.3610 C   0  0  0  0  0  0
    2.8900    2.3200    0.4760 H   0  0  0  0  0  0
    2.4890    2.4530    2.1790 H   0  0  0  0  0  0
   -0.0390    3.2670    1.2060 C   0  0  0  0  0  0
    0.8680    3.8630    1.3540 H   0  0  0  0  0  0
   -0.3900    3.0070    2.2100 H   0  0  0  0  0  0
   -1.1020    4.1620    0.5490 C   0  0  0  0  0  0
   -0.6140    4.8820   -0.1210 H   0  0  0  0  0  0
   -1.5750    4.7600    1.3390 H   0  0  0  0  0  0
   -2.1860    3.3730   -0.2000 C   0  0  1  0  0  0
   -1.7500    3.0680   -1.6200 C   0  0  0  0  0  0
   -3.1440    3.9020   -0.1780 H   0  0  0  0  0  0
   -2.2980    1.9630    0.3790 C   0  0  0  0  0  0
   -3.2040    1.4620    0.0100 H   0  0  0  0  0  0
   -2.3440    1.9460    1.4730 H   0  0  0  0  0  0
   -1.8800    3.8940   -2.6650 C   0  0  0  0  0  0
   -1.5550    3.5990   -3.6580 H   0  0  0  0  0  0
   -2.3130    4.8820   -2.5510 H   0  0  0  0  0  0
    3.0530   -1.8860   -0.9500 C   0  0  0  0  0  0
    3.6050   -1.4510   -1.9500 O   0  0  0  0  0  0
    2.5820   -3.1480   -0.9450 O   0  0  0  0  0  0
    2.8080   -3.5000   -1.8320 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 31  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 34  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 41  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 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 49  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 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
 40 43  1  0  0  0
 41 46  2  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 49 50  2  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
904

> <s_m_entry_name>
CamMedNP_druglike.915

> <i_qp_#stars>
1

> <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>
   302.456

> <r_qp_dipole>
     2.717

> <r_qp_SASA>
   518.927

> <r_qp_FOSA>
   411.165

> <r_qp_FISA>
    77.774

> <r_qp_PISA>
    29.987

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   980.204

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0075330

> <r_qp_ACxDN^.5/SA>
   0.0038540

> <r_qp_glob>
   0.9196090

> <r_qp_QPpolrz>
    32.718

> <r_qp_QPlogPC16>
     8.618

> <r_qp_QPlogPoct>
    13.020

> <r_qp_QPlogPw>
     4.915

> <r_qp_QPlogPo/w>
     4.600

> <r_qp_QPlogS>
    -4.825

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -1.168

> <r_qp_QPPCaco>
   459.162

> <r_qp_QPlogBB>
    -0.110

> <r_qp_QPPMDCK>
   271.277

> <r_qp_QPlogKp>
    -2.751

> <r_qp_IP(eV)>
     9.797

> <r_qp_EA(eV)>
    -0.946

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.707

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    43.061

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.008034

$$$$
EDO_UY_002
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    1.0060    1.0360    0.8240 C   0  0  2  0  0  0
    1.1560    0.9310    2.3670 C   0  0  0  0  0  0
    2.0790    0.4460    2.6820 H   0  0  0  0  0  0
    0.3270    0.3780    2.8200 H   0  0  0  0  0  0
    1.1690    1.9300    2.8210 H   0  0  0  0  0  0
   -0.3460    1.8570    0.5660 C   0  0  2  0  0  0
   -0.6940    2.1550    1.5680 H   0  0  0  0  0  0
   -1.5290    1.0130   -0.0240 C   0  0  1  0  0  0
   -1.5250    0.9010   -1.5760 C   0  0  0  0  0  0
   -0.5220    0.8740   -2.0050 H   0  0  0  0  0  0
   -2.0800    0.0150   -1.9060 H   0  0  0  0  0  0
   -1.5950   -0.3390    0.6810 C   0  0  0  0  0  0
   -2.4480   -0.9270    0.3190 H   0  0  0  0  0  0
   -1.7960   -0.1720    1.7480 H   0  0  0  0  0  0
   -0.3220   -1.1760    0.5550 C   0  0  0  0  0  0
   -0.5030   -1.9500   -0.2000 H   0  0  0  0  0  0
   -0.1920   -1.7020    1.5040 H   0  0  0  0  0  0
    0.9470   -0.3880    0.1680 C   0  0  2  0  0  0
    0.8310   -0.1860   -0.9050 H   0  0  0  0  0  0
    2.2780   -1.2340    0.2040 C   0  0  1  0  0  0
    2.1810   -2.4350   -0.7740 C   0  0  0  0  0  0
    1.4060   -3.1510   -0.4830 H   0  0  0  0  0  0
    3.1270   -2.9900   -0.8070 H   0  0  0  0  0  0
    1.9560   -2.1010   -1.7940 H   0  0  0  0  0  0
    3.4560   -0.3580   -0.3020 C   0  0  0  0  0  0
    3.3440   -0.1880   -1.3820 H   0  0  0  0  0  0
    4.4110   -0.8860   -0.1780 H   0  0  0  0  0  0
    3.5540    1.0020    0.3770 C   0  0  0  0  0  0
    4.3540    1.5800   -0.1030 H   0  0  0  0  0  0
    3.8540    0.8960    1.4240 H   0  0  0  0  0  0
    2.2490    1.7830    0.2690 C   0  0  0  0  0  0
    2.1000    2.0060   -0.7940 H   0  0  0  0  0  0
    2.3800    2.7430    0.7830 H   0  0  0  0  0  0
    2.6520   -1.8230    1.5720 C   0  0  0  0  0  0
    3.6100   -1.5150    2.2640 O   0  0  0  0  0  0
    1.8300   -2.8040    1.9920 O   0  0  0  0  0  0
    2.2020   -3.0860    2.8530 H   0  0  0  0  0  0
   -0.2120    3.2120   -0.1730 C   0  0  0  0  0  0
    0.2510    3.0680   -1.1550 H   0  0  0  0  0  0
    0.4390    3.8910    0.3890 H   0  0  0  0  0  0
   -1.5730    3.9050   -0.3750 C   0  0  0  0  0  0
   -1.4570    4.7140   -1.1060 H   0  0  0  0  0  0
   -1.8740    4.3760    0.5690 H   0  0  0  0  0  0
   -2.6820    2.9390   -0.8230 C   0  0  1  0  0  0
   -2.2490    2.1470   -2.0300 C   0  0  0  0  0  0
   -2.5150    2.4610   -3.3040 C   0  0  0  0  0  0
   -2.1860    1.8210   -4.1160 H   0  0  0  0  0  0
   -3.0630    3.3620   -3.5600 H   0  0  0  0  0  0
   -3.6270    3.4690   -0.9760 H   0  0  0  0  0  0
   -2.8320    1.8140    0.1990 C   0  0  0  0  0  0
   -3.7180    1.2020   -0.0200 H   0  0  0  0  0  0
   -2.9380    2.1880    1.2240 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 31  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 38  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 45  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 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 34  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 33  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 49  1  0  0  0
 44 50  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
M  END
> <s_m_entry_id>
905

> <s_m_entry_name>
CamMedNP_druglike.916

> <i_qp_#stars>
1

> <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>
0

> <r_qp_mol_MW>
   302.456

> <r_qp_dipole>
     1.893

> <r_qp_SASA>
   512.002

> <r_qp_FOSA>
   417.378

> <r_qp_FISA>
    65.076

> <r_qp_PISA>
    29.548

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   974.849

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0036750

> <r_qp_ACxDN^.5/SA>
   0.0039060

> <r_qp_glob>
   0.9286490

> <r_qp_QPpolrz>
    32.500

> <r_qp_QPlogPC16>
     8.530

> <r_qp_QPlogPoct>
    12.850

> <r_qp_QPlogPw>
     4.809

> <r_qp_QPlogPo/w>
     4.654

> <r_qp_QPlogS>
    -4.699

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -1.020

> <r_qp_QPPCaco>
   605.878

> <r_qp_QPlogBB>
     0.000

> <r_qp_QPPMDCK>
   366.077

> <r_qp_QPlogKp>
    -2.519

> <r_qp_IP(eV)>
     9.808

> <r_qp_EA(eV)>
    -1.000

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.694

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    38.667

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.01834

$$$$
SNG_UY_022
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    1.6470    0.9670    0.9730 C   0  0  1  0  0  0
    0.2570    1.6290    0.5540 C   0  0  1  0  0  0
    0.4540    2.0260   -0.4560 H   0  0  0  0  0  0
   -0.9510    0.6380    0.3600 C   0  0  1  0  0  0
    1.6810    0.6110    2.4760 C   0  0  0  0  0  0
    2.6810    0.3410    2.8220 H   0  0  0  0  0  0
    1.0400   -0.2330    2.7280 H   0  0  0  0  0  0
    1.3860    1.4590    3.0990 H   0  0  0  0  0  0
    0.7170    3.3780    1.8400 H   0  0  0  0  0  0
   -1.2010    2.6300    2.4810 C   0  0  0  0  0  0
   -0.5610    3.6200    0.6950 H   0  0  0  0  0  0
   -0.7130    2.2520    3.3870 H   0  0  0  0  0  0
   -2.2880    1.6410    2.0530 C   0  0  1  0  0  0
   -1.6550    3.5900    2.7590 H   0  0  0  0  0  0
   -2.8870    2.0340    0.7250 C   0  0  0  0  0  0
   -3.9500    2.8270    0.5540 C   0  0  0  0  0  0
   -2.1270    1.3500   -0.3820 C   0  0  0  0  0  0
   -4.3320    3.0470   -0.4370 H   0  0  0  0  0  0
   -4.4610    3.2730    1.4020 H   0  0  0  0  0  0
   -3.0420    1.5190    2.8380 H   0  0  0  0  0  0
   -2.4080   -0.4670    1.5610 H   0  0  0  0  0  0
   -0.9720   -0.0500    2.4780 H   0  0  0  0  0  0
   -2.7830    0.6180   -0.8690 H   0  0  0  0  0  0
   -0.5450   -0.6160   -0.4200 C   0  0  0  0  0  0
   -1.3560   -1.3550   -0.4060 H   0  0  0  0  0  0
    0.7280   -1.2700    0.1020 C   0  0  0  0  0  0
    0.9240   -2.1440   -0.5260 H   0  0  0  0  0  0
    0.5540   -1.6460    1.1140 H   0  0  0  0  0  0
    1.9060   -0.2800    0.0490 C   0  0  2  0  0  0
   -0.1460    2.8780    1.3920 C   0  0  0  0  0  0
   -1.6390    0.3070    1.6950 C   0  0  0  0  0  0
   -0.3960   -0.3540   -1.4760 H   0  0  0  0  0  0
    1.8820    0.1210   -0.9790 H   0  0  0  0  0  0
    3.3350   -0.9220    0.1590 C   0  0  1  0  0  0
    3.5640   -1.9750   -0.9540 C   0  0  0  0  0  0
    2.9530   -2.8720   -0.8140 H   0  0  0  0  0  0
    4.6080   -2.3120   -0.9640 H   0  0  0  0  0  0
    3.3370   -1.5640   -1.9440 H   0  0  0  0  0  0
    4.3910    0.1920   -0.0700 C   0  0  0  0  0  0
    4.3520    0.5170   -1.1190 H   0  0  0  0  0  0
    5.4060   -0.1960    0.0870 H   0  0  0  0  0  0
    4.1980    1.4220    0.8090 C   0  0  0  0  0  0
    4.9190    2.1910    0.5050 H   0  0  0  0  0  0
    4.4380    1.1880    1.8510 H   0  0  0  0  0  0
    2.7890    1.9980    0.7010 C   0  0  0  0  0  0
    2.6720    2.4140   -0.3090 H   0  0  0  0  0  0
    2.7210    2.8460    1.3900 H   0  0  0  0  0  0
    3.6270   -1.6410    1.4770 C   0  0  0  0  0  0
    4.5860   -1.4570    2.2120 O   0  0  0  0  0  0
    2.7300   -2.5980    1.7860 O   0  0  0  0  0  0
    3.0490   -2.9750    2.6320 H   0  0  0  0  0  0
   -1.7700    2.0580   -1.1370 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 29  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 30  1  0  0  0
  4 17  1  0  0  0
  4 24  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  9 30  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 10 14  1  0  0  0
 10 30  1  0  0  0
 11 30  1  0  0  0
 13 15  1  0  0  0
 13 20  1  0  0  0
 13 31  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 17 23  1  0  0  0
 17 52  1  0  0  0
 21 31  1  0  0  0
 22 31  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 32  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 33  1  0  0  0
 29 34  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 48  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  2  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
M  END
> <s_m_entry_id>
906

> <s_m_entry_name>
CamMedNP_druglike.917

> <i_qp_#stars>
1

> <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>
0

> <r_qp_mol_MW>
   302.456

> <r_qp_dipole>
     1.921

> <r_qp_SASA>
   516.936

> <r_qp_FOSA>
   423.971

> <r_qp_FISA>
    63.551

> <r_qp_PISA>
    29.415

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   985.599

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0037440

> <r_qp_ACxDN^.5/SA>
   0.0038690

> <r_qp_glob>
   0.9265350

> <r_qp_QPpolrz>
    32.928

> <r_qp_QPlogPC16>
     8.602

> <r_qp_QPlogPoct>
    12.992

> <r_qp_QPlogPw>
     4.810

> <r_qp_QPlogPo/w>
     4.733

> <r_qp_QPlogS>
    -4.788

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -1.054

> <r_qp_QPPCaco>
   626.397

> <r_qp_QPlogBB>
     0.010

> <r_qp_QPPMDCK>
   379.495

> <r_qp_QPlogKp>
    -2.491

> <r_qp_IP(eV)>
     9.806

> <r_qp_EA(eV)>
    -1.018

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.724

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    38.290

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.015896

$$$$
JCN_UD_013
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
    1.8660    0.1590   -0.8250 C   0  0  2  0  0  0
    1.9480   -0.0150   -1.9030 H   0  0  0  0  0  0
    0.3670    0.3430   -0.5100 C   0  0  0  0  0  0
    0.2420    0.6300    0.5420 H   0  0  0  0  0  0
   -0.4490   -0.9120   -0.7920 C   0  0  0  0  0  0
   -0.4540   -1.1150   -1.8700 H   0  0  0  0  0  0
   -1.4930   -0.7380   -0.5030 H   0  0  0  0  0  0
    0.0870   -2.1190   -0.0350 C   0  0  0  0  0  0
   -0.0450   -1.9450    1.0420 H   0  0  0  0  0  0
   -0.5310   -2.9910   -0.2820 H   0  0  0  0  0  0
    2.0510   -3.5310    0.6040 C   0  0  0  0  0  0
    3.0230   -3.9330    0.2970 H   0  0  0  0  0  0
    1.5780   -2.3960   -0.3320 C   0  0  2  0  0  0
    2.4080   -1.0900   -0.0610 C   0  0  1  0  0  0
    2.2760   -0.8660    1.0100 H   0  0  0  0  0  0
   -0.0650    1.1460   -1.1120 H   0  0  0  0  0  0
    1.3490   -4.3740    0.5980 H   0  0  0  0  0  0
    2.1320   -3.1860    1.6400 H   0  0  0  0  0  0
    1.7080   -2.8940   -1.7780 C   0  0  0  0  0  0
    2.2480   -2.3270   -2.7130 O   0  0  0  0  0  0
    1.1140   -4.0900   -1.9800 O   0  0  0  0  0  0
    1.2590   -4.2770   -2.9310 H   0  0  0  0  0  0
    3.9230   -1.2760   -0.2620 C   0  0  0  0  0  0
    4.1520   -1.5530   -1.2960 H   0  0  0  0  0  0
    4.2950   -2.0910    0.3670 H   0  0  0  0  0  0
    4.7020   -0.0200    0.1090 C   0  0  0  0  0  0
    4.2400    1.2100   -0.6740 C   0  0  2  0  0  0
    5.0660    2.4620   -0.2650 C   0  0  0  0  0  0
    5.0690    3.3060   -1.5180 C   0  0  0  0  0  0
    5.6540    4.5040   -1.6360 C   0  0  0  0  0  0
    6.1610    4.9660   -0.7960 H   0  0  0  0  0  0
    5.6360    5.0490   -2.5740 H   0  0  0  0  0  0
    6.0970    2.1880   -0.0110 H   0  0  0  0  0  0
    4.6200    2.9860    0.5860 H   0  0  0  0  0  0
    2.6980    1.4400   -0.4790 C   0  0  1  0  0  0
    2.5270    1.6400    0.5900 H   0  0  0  0  0  0
    5.7700   -0.2040   -0.0620 H   0  0  0  0  0  0
    4.5900    0.1680    1.1850 H   0  0  0  0  0  0
    4.5780    1.1160   -2.1750 C   0  0  0  0  0  0
    3.9540    0.4100   -2.7310 H   0  0  0  0  0  0
    5.6230    0.8140   -2.3270 H   0  0  0  0  0  0
    4.3630    2.5590   -2.6270 C   0  0  1  0  0  0
    4.8050    2.7380   -3.6120 H   0  0  0  0  0  0
    2.8590    2.8660   -2.6300 C   0  0  0  0  0  0
    2.3530    2.1960   -3.3360 H   0  0  0  0  0  0
    2.6850    3.8880   -2.9860 H   0  0  0  0  0  0
    2.2250    2.7060   -1.2410 C   0  0  0  0  0  0
    1.1390    2.7680   -1.3310 H   0  0  0  0  0  0
    2.4930    3.5850   -0.6380 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 14  1  0  0  0
  1 35  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 16  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 13  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 17  1  0  0  0
 11 18  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  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 37  1  0  0  0
 26 38  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 27 39  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 34  1  0  0  0
 29 30  2  0  0  0
 29 42  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 35 36  1  0  0  0
 35 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
M  END
> <s_m_entry_id>
907

> <s_m_entry_name>
CamMedNP_druglike.918

> <i_qp_#stars>
1

> <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>
   288.429

> <r_qp_dipole>
     2.327

> <r_qp_SASA>
   510.950

> <r_qp_FOSA>
   417.051

> <r_qp_FISA>
    64.285

> <r_qp_PISA>
    29.614

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   957.904

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0056530

> <r_qp_ACxDN^.5/SA>
   0.0039140

> <r_qp_glob>
   0.9197470

> <r_qp_QPpolrz>
    31.822

> <r_qp_QPlogPC16>
     8.320

> <r_qp_QPlogPoct>
    12.604

> <r_qp_QPlogPw>
     4.802

> <r_qp_QPlogPo/w>
     4.550

> <r_qp_QPlogS>
    -4.679

> <r_qp_CIQPlogS>
    -4.222

> <r_qp_QPlogHERG>
    -1.164

> <r_qp_QPPCaco>
   616.437

> <r_qp_QPlogBB>
    -0.003

> <r_qp_QPPMDCK>
   372.977

> <r_qp_QPlogKp>
    -2.504

> <r_qp_IP(eV)>
     9.709

> <r_qp_EA(eV)>
    -0.990

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.645

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    40.163

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
15

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
0.018912

$$$$
PTA_UDS_087
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.4110    0.6670   -0.0390 C   0  0  0  0  0  0
    0.2410    1.4160    0.0880 C   0  0  0  0  0  0
    0.2930    2.4940    0.2120 H   0  0  0  0  0  0
   -0.9940    0.7800    0.0390 C   0  0  0  0  0  0
   -2.1130    1.5530    0.1550 O   0  0  0  0  0  0
   -2.8940    0.9820    0.0790 H   0  0  0  0  0  0
   -1.0800   -0.5980   -0.1290 C   0  0  0  0  0  0
   -2.0390   -1.1040   -0.1720 H   0  0  0  0  0  0
    0.0920   -1.3480   -0.2440 C   0  0  0  0  0  0
    0.0240   -2.4260   -0.3750 H   0  0  0  0  0  0
    1.3460   -0.7230   -0.1880 C   0  0  0  0  0  0
    2.5980   -1.5380   -0.3200 C   0  0  0  0  0  0
    2.7510   -1.7910   -1.3760 H   0  0  0  0  0  0
    2.5020   -2.4770    0.2390 H   0  0  0  0  0  0
    3.7840   -0.7560    0.2220 C   0  0  0  0  0  0
    4.7160   -1.2910    0.0110 H   0  0  0  0  0  0
    3.6910   -0.6950    1.3160 H   0  0  0  0  0  0
    3.7880    0.6700   -0.3440 C   0  0  1  0  0  0
    4.1490    0.7550   -1.8240 C   0  0  0  0  0  0
    4.5800    1.2230    0.1810 H   0  0  0  0  0  0
    2.5810    1.3800   -0.0120 O   0  0  0  0  0  0
    5.3990    0.2820   -2.2610 C   0  0  0  0  0  0
    6.1100   -0.1360   -1.5510 H   0  0  0  0  0  0
    5.7600    0.3420   -3.6100 C   0  0  0  0  0  0
    6.7300   -0.0310   -3.9290 H   0  0  0  0  0  0
    4.8810    0.8840   -4.5430 C   0  0  0  0  0  0
    5.1610    0.9320   -5.5920 H   0  0  0  0  0  0
    3.6450    1.3710   -4.1280 C   0  0  0  0  0  0
    2.9590    1.8010   -4.8530 H   0  0  0  0  0  0
    3.2830    1.3110   -2.7800 C   0  0  0  0  0  0
    2.3140    1.7080   -2.4900 H   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  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
 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 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 19 22  2  0  0  0
 19 30  1  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
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
908

> <s_m_entry_name>
CamMedNP_druglike.919

> <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>
   226.274

> <r_qp_dipole>
     3.164

> <r_qp_SASA>
   450.550

> <r_qp_FOSA>
    97.471

> <r_qp_FISA>
    54.415

> <r_qp_PISA>
   298.664

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   764.801

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     1.500

> <r_qp_dip^2/V>
   0.0130860

> <r_qp_ACxDN^.5/SA>
   0.0033290

> <r_qp_glob>
   0.8976790

> <r_qp_QPpolrz>
    26.664

> <r_qp_QPlogPC16>
     8.170

> <r_qp_QPlogPoct>
    10.901

> <r_qp_QPlogPw>
     5.927

> <r_qp_QPlogPo/w>
     3.375

> <r_qp_QPlogS>
    -3.738

> <r_qp_CIQPlogS>
    -3.904

> <r_qp_QPlogHERG>
    -4.612

> <r_qp_QPPCaco>
  3019.151

> <r_qp_QPlogBB>
     0.053

> <r_qp_QPPMDCK>
  1633.235

> <r_qp_QPlogKp>
    -1.374

> <r_qp_IP(eV)>
     8.915

> <r_qp_EA(eV)>
    -0.220

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.354

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    29.999

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
1.746883

$$$$
JFA_UY_127B
                    3D
 Structure written by MMmdl.
 34 33  0  0  1  0            999 V2000
    0.2420    0.2060   -0.0870 C   0  0  0  0  0  0
   -0.5270   -0.9360   -0.0040 N   0  0  0  0  0  0
    0.0360   -2.2640   -0.2160 C   0  0  0  0  0  0
   -1.0230   -3.1990   -0.7920 C   0  0  0  0  0  0
   -0.6050   -4.1920   -0.9860 H   0  0  0  0  0  0
   -1.4150   -2.8050   -1.7360 H   0  0  0  0  0  0
   -1.8700   -3.3130   -0.1060 H   0  0  0  0  0  0
    0.5970   -2.8170    1.0910 C   0  0  0  0  0  0
    1.3780   -2.1600    1.4900 H   0  0  0  0  0  0
    1.0350   -3.8090    0.9400 H   0  0  0  0  0  0
   -0.1840   -2.9000    1.8540 H   0  0  0  0  0  0
    0.8560   -2.1780   -0.9390 H   0  0  0  0  0  0
   -1.5100   -0.8690    0.2250 H   0  0  0  0  0  0
   -0.5380    1.4390    0.1690 C   0  0  0  0  0  0
   -1.5940    1.3380    0.3810 H   0  0  0  0  0  0
    0.0640    2.6360    0.1340 C   0  0  0  0  0  0
   -0.5690    3.9820    0.3680 C   0  0  0  0  0  0
   -2.0700    3.9920    0.6810 C   0  0  0  0  0  0
   -2.5820    5.4190    0.8960 C   0  0  0  0  0  0
   -4.0780    5.4310    1.2080 C   0  0  0  0  0  0
   -4.5910    6.8460    1.4240 C   0  0  0  0  0  0
   -5.6630    6.8320    1.6450 H   0  0  0  0  0  0
   -4.4370    7.4600    0.5300 H   0  0  0  0  0  0
   -4.0780    7.3260    2.2630 H   0  0  0  0  0  0
   -4.2770    4.8360    2.1070 H   0  0  0  0  0  0
   -4.6350    4.9690    0.3840 H   0  0  0  0  0  0
   -2.3890    6.0180   -0.0020 H   0  0  0  0  0  0
   -2.0310    5.8870    1.7210 H   0  0  0  0  0  0
   -2.2660    3.3980    1.5820 H   0  0  0  0  0  0
   -2.6250    3.5300   -0.1450 H   0  0  0  0  0  0
   -0.3880    4.5940   -0.5250 H   0  0  0  0  0  0
   -0.0300    4.4640    1.1930 H   0  0  0  0  0  0
    1.1320    2.6780   -0.0850 H   0  0  0  0  0  0
    1.4410    0.2200   -0.3400 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 34  2  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 12  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  1  0  0  0
  8 11  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 26  1  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>
909

> <s_m_entry_name>
CamMedNP_druglike.920

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   183.293

> <r_qp_dipole>
     4.852

> <r_qp_SASA>
   503.081

> <r_qp_FOSA>
   438.568

> <r_qp_FISA>
    43.296

> <r_qp_PISA>
    21.217

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   818.415

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0287610

> <r_qp_ACxDN^.5/SA>
   0.0049690

> <r_qp_glob>
   0.8410910

> <r_qp_QPpolrz>
    22.949

> <r_qp_QPlogPC16>
     6.334

> <r_qp_QPlogPoct>
     9.537

> <r_qp_QPlogPw>
     3.972

> <r_qp_QPlogPo/w>
     3.063

> <r_qp_QPlogS>
    -3.560

> <r_qp_CIQPlogS>
    -1.934

> <r_qp_QPlogHERG>
    -4.204

> <r_qp_QPPCaco>
  3848.795

> <r_qp_QPlogBB>
    -0.206

> <r_qp_QPPMDCK>
  2123.326

> <r_qp_QPlogKp>
    -1.667

> <r_qp_IP(eV)>
     9.438

> <r_qp_EA(eV)>
    -0.261

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.101

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.315

> <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>
13

> <r_qp_Jm>
1.087875

$$$$
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>
910

> <s_m_entry_name>
CamMedNP_druglike.921

> <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

$$$$
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>
911

> <s_m_entry_name>
CamMedNP_druglike.922

> <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

$$$$
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>
912

> <s_m_entry_name>
CamMedNP_druglike.923

> <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

$$$$
TAL_UDS_036_1
                    3D
 Structure written by MMmdl.
  8  7  0  0  1  0            999 V2000
   23.5980   11.5460   -0.8700 C   0  0  0  0  0  0
   24.2570   11.8420   -2.0020 O   0  0  0  0  0  0
   24.9270   12.5010   -1.7200 H   0  0  0  0  0  0
   23.8200   12.1670    0.1580 O   0  0  0  0  0  0
   22.5240   10.5000   -1.0360 C   0  0  0  0  0  0
   21.7040   11.0100   -1.5560 H   0  0  0  0  0  0
   22.9139    9.6680   -1.6223 H   0  0  0  0  0  0
   22.2133   10.1388   -0.0557 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1  5  1  0  0  0
  2  3  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
M  END
> <s_m_entry_id>
913

> <s_m_entry_name>
CamMedNP_druglike.924

> <i_qp_#stars>
10

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
1

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
    60.052

> <r_qp_dipole>
     2.341

> <r_qp_SASA>
   189.347

> <r_qp_FOSA>
    69.737

> <r_qp_FISA>
   119.610

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   258.098

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0212420

> <r_qp_ACxDN^.5/SA>
   0.0105630

> <r_qp_glob>
   1.0353750

> <r_qp_QPpolrz>
     4.175

> <r_qp_QPlogPC16>
     2.652

> <r_qp_QPlogPoct>
     3.485

> <r_qp_QPlogPw>
     4.423

> <r_qp_QPlogPo/w>
    -0.169

> <r_qp_QPlogS>
     1.214

> <r_qp_CIQPlogS>
    -0.032

> <r_qp_QPlogHERG>
     0.848

> <r_qp_QPPCaco>
   184.180

> <r_qp_QPlogBB>
    -0.180

> <r_qp_QPPMDCK>
   101.065

> <r_qp_QPlogKp>
    -3.724

> <r_qp_IP(eV)>
    11.428

> <r_qp_EA(eV)>
    -0.900

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -1.055

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    66.499

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.066

> <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>
4

> <r_qp_Jm>
43.879909

$$$$
BNG_UY_013
                    3D
 Structure written by MMmdl.
 47 51  0  0  1  0            999 V2000
    1.2200    0.8060   -1.0880 C   0  0  2  0  0  0
    1.0140    0.3680   -2.0730 H   0  0  0  0  0  0
    0.0900    1.8180   -0.8550 C   0  0  0  0  0  0
    0.0880    2.5750   -1.6480 H   0  0  0  0  0  0
    0.2420    2.3340    0.1010 H   0  0  0  0  0  0
   -1.2840    1.1600   -0.8520 C   0  0  0  0  0  0
   -1.5240    0.7910   -1.8550 H   0  0  0  0  0  0
   -2.0430    1.9170   -0.6190 H   0  0  0  0  0  0
   -1.3730    0.0350    0.1680 C   0  0  0  0  0  0
   -2.3650   -0.4300    0.1020 H   0  0  0  0  0  0
   -1.3200    0.4900    1.1660 H   0  0  0  0  0  0
   -0.2660   -1.0460    0.0450 C   0  0  2  0  0  0
   -0.5700   -2.0250   -1.1210 C   0  0  0  0  0  0
   -0.5300   -1.4140   -2.3970 O   0  0  0  0  0  0
   -0.7590   -2.0970   -3.0510 H   0  0  0  0  0  0
   -1.5690   -2.4600   -0.9950 H   0  0  0  0  0  0
    0.1430   -2.8570   -1.1260 H   0  0  0  0  0  0
   -0.3370   -1.8940    1.3450 C   0  0  0  0  0  0
   -1.3470   -2.2940    1.4970 H   0  0  0  0  0  0
   -0.0860   -1.2940    2.2270 H   0  0  0  0  0  0
    1.1380   -0.3450   -0.0450 C   0  0  1  0  0  0
    1.2990    0.1060    0.9440 H   0  0  0  0  0  0
    2.2960   -1.3150   -0.2970 C   0  0  0  0  0  0
    2.2640   -1.6590   -1.3390 H   0  0  0  0  0  0
    2.2170   -2.2150    0.3210 H   0  0  0  0  0  0
    3.6580   -0.6800   -0.0350 C   0  0  0  0  0  0
    3.7240    0.8390   -0.2320 C   0  0  2  0  0  0
    2.6680    1.4040   -1.2400 C   0  0  2  0  0  0
    3.0010    1.0370   -2.2250 H   0  0  0  0  0  0
    4.3830   -1.1800   -0.6920 H   0  0  0  0  0  0
    3.9740   -0.9310    0.9850 H   0  0  0  0  0  0
    5.1470    1.2460   -0.7420 C   0  0  0  0  0  0
    0.3460   -2.7480    1.3180 H   0  0  0  0  0  0
    5.2850    1.0500   -1.8100 H   0  0  0  0  0  0
    5.9340    0.7220   -0.1860 H   0  0  0  0  0  0
    5.1990    2.7090   -0.4320 C   0  0  2  0  0  0
    6.1750    3.1660   -0.4640 H   0  0  0  0  0  0
    3.6400    1.6530    1.1000 C   0  0  0  0  0  0
    4.2230    1.1800    1.8990 H   0  0  0  0  0  0
    2.6170    1.8060    1.4530 H   0  0  0  0  0  0
    4.2820    2.9610    0.7170 C   0  0  2  0  0  0
    4.5810    3.6030    1.5300 H   0  0  0  0  0  0
    3.9600    3.5340   -0.6360 C   0  0  2  0  0  0
    4.0660    4.6020   -0.7790 H   0  0  0  0  0  0
    2.7650    2.9590   -1.3480 C   0  0  0  0  0  0
    2.7960    3.2470   -2.4060 H   0  0  0  0  0  0
    1.9000    3.4640   -0.9130 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 21  1  0  0  0
  1 28  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 12  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 33  1  0  0  0
 21 22  1  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 30  1  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 38  1  0  0  0
 28 29  1  0  0  0
 28 45  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 32 36  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 43  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
M  END
> <s_m_entry_id>
914

> <s_m_entry_name>
CamMedNP_druglike.925

> <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>
   260.419

> <r_qp_dipole>
     2.371

> <r_qp_SASA>
   483.841

> <r_qp_FOSA>
   452.196

> <r_qp_FISA>
    31.645

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   891.998

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     1.700

> <r_qp_dip^2/V>
   0.0063030

> <r_qp_ACxDN^.5/SA>
   0.0035140

> <r_qp_glob>
   0.9262010

> <r_qp_QPpolrz>
    28.260

> <r_qp_QPlogPC16>
     7.322

> <r_qp_QPlogPoct>
    10.953

> <r_qp_QPlogPw>
     3.797

> <r_qp_QPlogPo/w>
     3.924

> <r_qp_QPlogS>
    -4.120

> <r_qp_CIQPlogS>
    -3.511

> <r_qp_QPlogHERG>
    -2.726

> <r_qp_QPPCaco>
  4963.799

> <r_qp_QPlogBB>
     0.197

> <r_qp_QPPMDCK>
  2795.392

> <r_qp_QPlogKp>
    -1.911

> <r_qp_IP(eV)>
    10.254

> <r_qp_EA(eV)>
    -2.912

> <i_qp_#metab>
1

> <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>
    17.606

> <i_qp_#NandO>
1

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
3

> <i_qp_#in56>
13

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
0.242718

$$$$
BNG_UY_170
                    3D
 Structure written by MMmdl.
 42 43  0  0  1  0            999 V2000
    1.4730    0.7540   -0.5700 C   0  0  1  0  0  0
    1.3750    0.6910   -2.1160 C   0  0  0  0  0  0
    2.1700    0.0940   -2.5690 H   0  0  0  0  0  0
    1.4510    1.6980   -2.5450 H   0  0  0  0  0  0
    0.4270    0.2790   -2.4690 H   0  0  0  0  0  0
    0.2810    1.5880   -0.0360 C   0  0  0  0  0  0
    0.2330    2.5560   -0.5500 H   0  0  0  0  0  0
    0.4370    1.8140    1.0270 H   0  0  0  0  0  0
   -1.0600    0.8730   -0.1830 C   0  0  0  0  0  0
   -1.3330    0.7750   -1.2390 H   0  0  0  0  0  0
   -1.8450    1.4850    0.2780 H   0  0  0  0  0  0
   -1.0450   -0.5010    0.4800 C   0  0  0  0  0  0
   -2.0070   -0.9890    0.2730 H   0  0  0  0  0  0
   -0.9860   -0.3610    1.5680 H   0  0  0  0  0  0
    0.1180   -1.4030    0.0140 C   0  0  2  0  0  0
   -0.0980   -1.7880   -1.3430 O   0  0  0  0  0  0
   -0.9610   -2.2320   -1.3990 H   0  0  0  0  0  0
    0.0980   -2.6920    0.8520 C   0  0  0  0  0  0
    0.7660   -3.4540    0.4380 H   0  0  0  0  0  0
   -0.9010   -3.1430    0.8440 H   0  0  0  0  0  0
    0.3780   -2.5010    1.8930 H   0  0  0  0  0  0
    1.4700   -0.6420    0.1390 C   0  0  1  0  0  0
    1.5910   -0.4450    1.2160 H   0  0  0  0  0  0
    2.7010   -1.4680   -0.2940 C   0  0  0  0  0  0
    2.6710   -1.6530   -1.3740 H   0  0  0  0  0  0
    2.6790   -2.4630    0.1580 H   0  0  0  0  0  0
    4.0360   -0.7680    0.0620 C   0  0  2  0  0  0
    4.8330   -1.3160   -0.4620 H   0  0  0  0  0  0
    4.3880   -0.8940    1.5530 C   0  0  0  0  0  0
    4.5160   -2.3030    2.0840 C   0  0  0  0  0  0
    5.0050   -2.3320    3.0650 H   0  0  0  0  0  0
    5.1200   -2.9140    1.4060 H   0  0  0  0  0  0
    3.5320   -2.7660    2.1970 H   0  0  0  0  0  0
    4.6470    0.1320    2.3830 C   0  0  0  0  0  0
    4.9120   -0.0380    3.4230 H   0  0  0  0  0  0
    4.6170    1.1690    2.0720 H   0  0  0  0  0  0
    4.0500    0.6600   -0.5260 C   0  0  0  0  0  0
    4.1490    0.5820   -1.6160 H   0  0  0  0  0  0
    4.9420    1.2070   -0.2010 H   0  0  0  0  0  0
    2.7940    1.4800   -0.2030 C   0  0  0  0  0  0
    2.8560    2.4420   -0.7290 H   0  0  0  0  0  0
    2.7860    1.7280    0.8640 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 22  1  0  0  0
 16 17  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
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 37  1  0  0  0
 29 30  1  0  0  0
 29 34  2  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
 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
M  END
> <s_m_entry_id>
915

> <s_m_entry_name>
CamMedNP_druglike.926

> <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>
   222.370

> <r_qp_dipole>
     1.760

> <r_qp_SASA>
   453.159

> <r_qp_FOSA>
   400.884

> <r_qp_FISA>
    25.019

> <r_qp_PISA>
    27.256

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   821.743

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     0.750

> <r_qp_dip^2/V>
   0.0037700

> <r_qp_ACxDN^.5/SA>
   0.0016550

> <r_qp_glob>
   0.9362780

> <r_qp_QPpolrz>
    25.708

> <r_qp_QPlogPC16>
     6.890

> <r_qp_QPlogPoct>
     9.524

> <r_qp_QPlogPw>
     2.928

> <r_qp_QPlogPo/w>
     3.923

> <r_qp_QPlogS>
    -3.850

> <r_qp_CIQPlogS>
    -3.276

> <r_qp_QPlogHERG>
    -2.693

> <r_qp_QPPCaco>
  5736.451

> <r_qp_QPlogBB>
     0.253

> <r_qp_QPPMDCK>
  3268.538

> <r_qp_QPlogKp>
    -1.693

> <r_qp_IP(eV)>
     9.719

> <r_qp_EA(eV)>
    -1.151

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.605

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    16.681

> <i_qp_#NandO>
1

> <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>
16

> <r_qp_Jm>
0.637387

$$$$
UB_MBA_51
                    3D
 Structure written by MMmdl.
 42 42  0  0  1  0            999 V2000
    4.1730    0.3850    0.3290 C   0  0  0  0  0  0
    4.8120    1.0250    0.9530 H   0  0  0  0  0  0
    4.4150    0.6300   -0.7140 H   0  0  0  0  0  0
    2.7230    0.8110    0.6270 C   0  0  0  0  0  0
    2.6770    1.9060    0.5490 H   0  0  0  0  0  0
    2.4640    0.5990    1.6660 H   0  0  0  0  0  0
    1.7060    0.2720   -0.3400 C   0  0  0  0  0  0
    1.7700    0.7220   -1.3320 H   0  0  0  0  0  0
    0.7520   -0.6590   -0.1300 C   0  0  0  0  0  0
   -0.1970   -1.0170   -1.2480 C   0  0  0  0  0  0
   -0.0360   -2.0480   -1.5780 H   0  0  0  0  0  0
   -0.0710   -0.3710   -2.1230 H   0  0  0  0  0  0
   -1.2340   -0.9140   -0.9140 H   0  0  0  0  0  0
    3.8230   -2.0520   -0.2990 C   0  0  0  0  0  0
    4.1280   -1.9300   -1.3420 H   0  0  0  0  0  0
    4.5420   -1.0920    0.6240 C   0  0  1  0  0  0
    6.0540   -1.2810    0.4210 C   0  0  0  0  0  0
    6.3630   -1.0510   -0.6050 H   0  0  0  0  0  0
    6.3550   -2.3110    0.6490 H   0  0  0  0  0  0
    6.6230   -0.6380    1.1030 H   0  0  0  0  0  0
    4.3100   -1.3690    2.0000 O   0  0  0  0  0  0
    3.3800   -1.1760    2.1850 H   0  0  0  0  0  0
    0.5140   -1.3890    1.1760 C   0  0  0  0  0  0
   -0.5240   -1.1830    1.4700 H   0  0  0  0  0  0
    1.1200   -0.9800    1.9900 H   0  0  0  0  0  0
    0.6990   -2.9220    1.1550 C   0  0  0  0  0  0
    0.2040   -3.2860    2.0630 H   0  0  0  0  0  0
    0.1490   -3.3660    0.3160 H   0  0  0  0  0  0
    2.1660   -3.4270    1.1570 C   0  0  1  0  0  0
    2.6490   -3.0210    2.0480 H   0  0  0  0  0  0
    2.2580   -4.9850    1.2860 C   0  0  0  0  0  0
    1.5310   -5.5230    2.5260 C   0  0  0  0  0  0
    1.7160   -6.5950    2.6530 H   0  0  0  0  0  0
    0.4470   -5.4020    2.4390 H   0  0  0  0  0  0
    1.8660   -5.0120    3.4350 H   0  0  0  0  0  0
    3.7190   -5.4610    1.3400 C   0  0  0  0  0  0
    4.2580   -5.2200    0.4180 H   0  0  0  0  0  0
    3.7700   -6.5480    1.4630 H   0  0  0  0  0  0
    4.2530   -5.0010    2.1780 H   0  0  0  0  0  0
    1.7900   -5.4450    0.4050 H   0  0  0  0  0  0
    2.8730   -2.9830   -0.1040 C   0  0  0  0  0  0
    2.5280   -3.5000   -1.0020 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
  4  6  1  0  0  0
  4  7  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
  9 23  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 41  2  0  0  0
 16 17  1  0  0  0
 16 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
 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 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 41  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
916

> <s_m_entry_name>
CamMedNP_druglike.927

> <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>
1

> <r_qp_mol_MW>
   222.370

> <r_qp_dipole>
     1.973

> <r_qp_SASA>
   475.153

> <r_qp_FOSA>
   447.611

> <r_qp_FISA>
    20.176

> <r_qp_PISA>
     7.366

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   860.474

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     0.750

> <r_qp_dip^2/V>
   0.0045230

> <r_qp_ACxDN^.5/SA>
   0.0015780

> <r_qp_glob>
   0.9207820

> <r_qp_QPpolrz>
    27.068

> <r_qp_QPlogPC16>
     6.964

> <r_qp_QPlogPoct>
     9.929

> <r_qp_QPlogPw>
     2.812

> <r_qp_QPlogPo/w>
     4.183

> <r_qp_QPlogS>
    -4.259

> <r_qp_CIQPlogS>
    -2.935

> <r_qp_QPlogHERG>
    -2.849

> <r_qp_QPPCaco>
  6376.282

> <r_qp_QPlogBB>
     0.284

> <r_qp_QPPMDCK>
  3664.310

> <r_qp_QPlogKp>
    -1.673

> <r_qp_IP(eV)>
     9.433

> <r_qp_EA(eV)>
    -0.890

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.714

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    17.121

> <i_qp_#NandO>
1

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
0

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
0.259697

$$$$
AYI_GOD_UB_011
                    3D
 Structure written by MMmdl.
 42 41  0  0  1  0            999 V2000
   -0.6490   -0.8120    1.6030 C   0  0  0  0  0  0
   -0.6500   -0.4680    2.6440 H   0  0  0  0  0  0
   -0.3090   -2.3070    1.5320 C   0  0  0  0  0  0
   -0.3100   -2.6240    0.4810 H   0  0  0  0  0  0
   -1.1180   -2.8740    2.0100 H   0  0  0  0  0  0
    0.3110    0.0480    0.8240 C   0  0  0  0  0  0
    1.2770    0.1830    1.3110 H   0  0  0  0  0  0
    0.1030    0.6600   -0.3580 C   0  0  0  0  0  0
   -1.1560    0.5650   -1.1750 C   0  0  0  0  0  0
   -1.8730   -0.1620   -0.7880 H   0  0  0  0  0  0
   -0.9160    0.2570   -2.1990 H   0  0  0  0  0  0
   -1.6520    1.5400   -1.2170 H   0  0  0  0  0  0
    1.1790    1.5150   -0.9760 C   0  0  0  0  0  0
    2.0780    1.5700   -0.3530 H   0  0  0  0  0  0
    1.4730    1.1100   -1.9500 H   0  0  0  0  0  0
    0.8130    2.5370   -1.1200 H   0  0  0  0  0  0
   -1.6780   -0.6710    1.2550 H   0  0  0  0  0  0
    2.0280   -3.1640    1.4760 C   0  0  0  0  0  0
    1.9000   -3.2550    0.3980 H   0  0  0  0  0  0
    0.9980   -2.6910    2.2070 C   0  0  0  0  0  0
    1.0200   -2.5470    3.7050 C   0  0  0  0  0  0
    1.8450   -3.0880    4.1750 H   0  0  0  0  0  0
    0.0980   -2.9510    4.1380 H   0  0  0  0  0  0
    1.1010   -1.4930    3.9860 H   0  0  0  0  0  0
    3.3920   -3.5640    1.9710 C   0  0  0  0  0  0
    3.5100   -5.0890    2.0910 C   0  0  0  0  0  0
    2.7480   -5.4570    2.7920 H   0  0  0  0  0  0
    3.2700   -5.5250    1.1110 H   0  0  0  0  0  0
    4.9060   -5.5870    2.5310 C   0  0  1  0  0  0
    5.8780   -5.1000    1.6050 O   0  0  0  0  0  0
    5.6470   -5.4590    0.7320 H   0  0  0  0  0  0
    5.2970   -5.0680    3.9170 C   0  0  0  0  0  0
    5.4430   -3.9830    3.9140 H   0  0  0  0  0  0
    6.2560   -5.4940    4.2380 H   0  0  0  0  0  0
    4.5440   -5.3180    4.6730 H   0  0  0  0  0  0
    4.1340   -3.1820    1.2590 H   0  0  0  0  0  0
    3.6160   -3.0790    2.9250 H   0  0  0  0  0  0
    5.7950   -7.9120    1.9380 C   0  0  0  0  0  0
    6.6260   -7.5280    1.3560 H   0  0  0  0  0  0
    5.7100   -8.9900    2.0300 H   0  0  0  0  0  0
    4.9180   -7.1040    2.5500 C   0  0  0  0  0  0
    4.1310   -7.5730    3.1400 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  1 17  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 20  1  0  0  0
  6  7  1  0  0  0
  6  8  2  0  0  0
  8  9  1  0  0  0
  8 13  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  1  0  0  0
 13 16  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 18 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 36  1  0  0  0
 25 37  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 29 41  1  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
917

> <s_m_entry_name>
CamMedNP_druglike.928

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   222.370

> <r_qp_dipole>
     1.989

> <r_qp_SASA>
   566.488

> <r_qp_FOSA>
   487.578

> <r_qp_FISA>
    28.570

> <r_qp_PISA>
    50.341

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   964.833

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     0.750

> <r_qp_dip^2/V>
   0.0041020

> <r_qp_ACxDN^.5/SA>
   0.0013240

> <r_qp_glob>
   0.8335700

> <r_qp_QPpolrz>
    27.803

> <r_qp_QPlogPC16>
     7.895

> <r_qp_QPlogPoct>
     9.862

> <r_qp_QPlogPw>
     2.058

> <r_qp_QPlogPo/w>
     4.844

> <r_qp_QPlogS>
    -4.988

> <r_qp_CIQPlogS>
    -3.324

> <r_qp_QPlogHERG>
    -4.465

> <r_qp_QPPCaco>
  5308.523

> <r_qp_QPlogBB>
    -0.193

> <r_qp_QPPMDCK>
  3005.805

> <r_qp_QPlogKp>
    -1.101

> <r_qp_IP(eV)>
     9.360

> <r_qp_EA(eV)>
    -0.885

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.751

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    18.446

> <i_qp_#NandO>
1

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
0

> <i_qp_#in34>
0

> <i_qp_#in56>
0

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
0.181407

$$$$
PTA_UDS_141
                    3D
 Structure written by MMmdl.
 42 42  0  0  1  0            999 V2000
    1.1200    0.7540   -0.0360 C   0  0  2  0  0  0
    2.2150    1.3190    0.9250 C   0  0  2  0  0  0
    2.1490    2.7610    0.8040 O   0  0  0  0  0  0
    1.3410    3.0730    1.2440 H   0  0  0  0  0  0
    3.6310    0.9720    0.4380 C   0  0  0  0  0  0
    4.3850    1.5310    1.0060 H   0  0  0  0  0  0
    3.7630    1.2680   -0.6100 H   0  0  0  0  0  0
    3.8660   -0.0910    0.5260 H   0  0  0  0  0  0
    2.0740    1.0250    2.4420 C   0  0  0  0  0  0
    1.1580    1.4910    2.8280 H   0  0  0  0  0  0
    2.8710    1.5940    2.9460 H   0  0  0  0  0  0
    2.1950   -0.4300    2.9230 C   0  0  0  0  0  0
    2.7990   -0.4250    3.8400 H   0  0  0  0  0  0
    2.7440   -1.0320    2.1980 H   0  0  0  0  0  0
    0.8720   -1.0450    3.2960 C   0  0  0  0  0  0
    0.1780   -0.3670    3.7920 H   0  0  0  0  0  0
    0.4720   -2.3190    3.1120 C   0  0  0  0  0  0
   -0.9070   -2.7570    3.5340 C   0  0  0  0  0  0
   -0.8400   -3.5490    4.2870 H   0  0  0  0  0  0
   -1.4610   -3.1420    2.6710 H   0  0  0  0  0  0
   -1.4920   -1.9370    3.9640 H   0  0  0  0  0  0
    1.3070   -3.4140    2.5060 C   0  0  0  0  0  0
    2.3340   -3.1100    2.2930 H   0  0  0  0  0  0
    0.8560   -3.7560    1.5690 H   0  0  0  0  0  0
    1.3620   -4.2660    3.1920 H   0  0  0  0  0  0
    1.2460    1.3020   -0.9850 H   0  0  0  0  0  0
   -0.3220    1.0630    0.4300 C   0  0  0  0  0  0
   -0.4880    2.1460    0.3970 H   0  0  0  0  0  0
   -0.4810    0.7470    1.4640 H   0  0  0  0  0  0
   -1.3830    0.4020   -0.4030 C   0  0  0  0  0  0
   -2.3980    0.7700   -0.2680 H   0  0  0  0  0  0
   -1.1380   -0.5850   -1.2800 C   0  0  0  0  0  0
   -2.2240   -1.1950   -2.1180 C   0  0  0  0  0  0
   -3.1980   -0.7300   -1.9330 H   0  0  0  0  0  0
   -2.3180   -2.2640   -1.8990 H   0  0  0  0  0  0
   -1.9940   -1.0760   -3.1810 H   0  0  0  0  0  0
    0.2460   -1.1440   -1.4810 C   0  0  0  0  0  0
    0.6170   -0.8060   -2.4570 H   0  0  0  0  0  0
    0.2040   -2.2390   -1.5150 H   0  0  0  0  0  0
    1.2440   -0.7350   -0.3900 C   0  0  0  0  0  0
    2.2500   -0.9800   -0.7460 H   0  0  0  0  0  0
    1.0620   -1.3490    0.4920 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  9  1  0  0  0
  3  4  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
 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  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
 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  2  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  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
M  END
> <s_m_entry_id>
918

> <s_m_entry_name>
CamMedNP_druglike.929

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   222.370

> <r_qp_dipole>
     2.351

> <r_qp_SASA>
   489.365

> <r_qp_FOSA>
   417.943

> <r_qp_FISA>
    33.944

> <r_qp_PISA>
    37.478

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   897.058

> <r_qp_donorHB>
     1.000

> <r_qp_accptHB>
     0.750

> <r_qp_dip^2/V>
   0.0061620

> <r_qp_ACxDN^.5/SA>
   0.0015330

> <r_qp_glob>
   0.9192060

> <r_qp_QPpolrz>
    26.894

> <r_qp_QPlogPC16>
     7.602

> <r_qp_QPlogPoct>
     9.915

> <r_qp_QPlogPw>
     2.483

> <r_qp_QPlogPo/w>
     4.359

> <r_qp_QPlogS>
    -4.036

> <r_qp_CIQPlogS>
    -3.425

> <r_qp_QPlogHERG>
    -3.018

> <r_qp_QPPCaco>
  4720.718

> <r_qp_QPlogBB>
    -0.006

> <r_qp_QPPMDCK>
  2647.725

> <r_qp_QPlogKp>
    -1.533

> <r_qp_IP(eV)>
     9.376

> <r_qp_EA(eV)>
    -0.961

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.691

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    19.610

> <i_qp_#NandO>
1

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
6

> <i_qp_#in34>
0

> <i_qp_#in56>
6

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
0.600479

$$$$
PTA_UDS_216_1
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.3100    0.7360   -0.1400 C   0  0  0  0  0  0
   -0.2440    2.4430    0.6940 O   0  0  0  0  0  0
    0.0080    1.1530    0.1710 C   0  0  0  0  0  0
   -1.0750    0.2660    0.0750 C   0  0  0  0  0  0
   -0.8920   -1.0410   -0.3960 C   0  0  0  0  0  0
   -2.0320   -2.0120   -0.5240 C   0  0  0  0  0  0
   -1.7360   -2.9030   -1.0890 H   0  0  0  0  0  0
   -2.8700   -1.5560   -1.0610 H   0  0  0  0  0  0
   -2.3660   -2.3360    0.4670 H   0  0  0  0  0  0
    0.4090   -1.4470   -0.7220 C   0  0  0  0  0  0
    0.5810   -2.4640   -1.0770 H   0  0  0  0  0  0
    1.4980   -0.5680   -0.5910 C   0  0  0  0  0  0
    2.8410   -1.0530   -0.9380 C   0  0  0  0  0  0
    2.9900   -2.1770   -1.4010 O   0  0  0  0  0  0
    4.0030   -0.1830   -0.7140 C   0  0  0  0  0  0
    3.8400    1.1170   -0.2450 C   0  0  0  0  0  0
    2.4760    1.6350   -0.0200 C   0  0  0  0  0  0
    2.3070    2.8220    0.2200 O   0  0  0  0  0  0
    5.2820   -0.6870   -0.9740 C   0  0  0  0  0  0
    5.4080   -1.7030   -1.3450 H   0  0  0  0  0  0
    6.4120    0.1010   -0.7510 C   0  0  0  0  0  0
    7.6090   -0.4970   -1.0240 O   0  0  0  0  0  0
    8.6660    1.6480   -0.3170 C   0  0  0  0  0  0
    9.5720    2.2200   -0.1280 H   0  0  0  0  0  0
    6.2810    1.3990   -0.2560 C   0  0  0  0  0  0
    7.4860    2.1700    0.0260 C   0  0  0  0  0  0
    7.4190    3.1430    0.5000 H   0  0  0  0  0  0
    8.5700    1.0250   -3.0090 H   0  0  0  0  0  0
    8.8140    0.2940   -0.9690 C   0  0  0  0  0  0
    9.3020    0.4690   -2.4110 C   0  0  0  0  0  0
    9.8280   -0.5400   -0.1770 C   0  0  0  0  0  0
    9.4770   -0.7110    0.8480 H   0  0  0  0  0  0
   10.8100   -0.0560   -0.1280 H   0  0  0  0  0  0
    9.9560   -1.5310   -0.6280 H   0  0  0  0  0  0
   10.2590    1.0010   -2.4590 H   0  0  0  0  0  0
    4.9870    1.9020   -0.0290 C   0  0  0  0  0  0
    4.8730    3.2040    0.5160 O   0  0  0  0  0  0
    9.4240   -0.5040   -2.9020 H   0  0  0  0  0  0
   -2.4000    0.7370    0.4580 C   0  0  0  0  0  0
   -2.6800    0.2410    1.6870 O   0  0  0  0  0  0
   -3.9470    0.6500    2.2020 C   0  0  0  0  0  0
   -4.0710    0.2040    3.1930 H   0  0  0  0  0  0
   -4.7550    0.2930    1.5560 H   0  0  0  0  0  0
   -3.9860    1.7390    2.3040 H   0  0  0  0  0  0
   -3.0870    1.4640   -0.2400 O   0  0  0  0  0  0
    4.8080    4.3480   -0.2780 C   0  0  0  0  0  0
    4.6620    4.1270   -1.7580 C   0  0  0  0  0  0
    3.7570    3.5600   -1.9830 H   0  0  0  0  0  0
    5.5490    3.6380   -2.1650 H   0  0  0  0  0  0
    4.5640    5.1010   -2.2490 H   0  0  0  0  0  0
    4.9010    5.4700    0.2130 O   0  0  0  0  0  0
   -0.4860    3.5580   -0.1100 C   0  0  0  0  0  0
   -0.4280    3.3370   -1.5950 C   0  0  0  0  0  0
    0.5770    3.0480   -1.9080 H   0  0  0  0  0  0
   -0.6700    4.2780   -2.0990 H   0  0  0  0  0  0
   -1.1680    2.5990   -1.9100 H   0  0  0  0  0  0
   -0.7460    4.6520    0.3830 O   0  0  0  0  0  0
  1  3  2  0  0  0
  1 12  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 52  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 39  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  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 36  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 25  1  0  0  0
 22 29  1  0  0  0
 23 24  1  0  0  0
 23 26  2  0  0  0
 23 29  1  0  0  0
 25 26  1  0  0  0
 25 36  2  0  0  0
 26 27  1  0  0  0
 28 30  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 30 35  1  0  0  0
 30 38  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 36 37  1  0  0  0
 37 46  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 46 47  1  0  0  0
 46 51  2  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 52 53  1  0  0  0
 52 57  2  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
M  END
> <s_m_entry_id>
919

> <s_m_entry_name>
CamMedNP_druglike.930

> <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>
3

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   478.454

> <r_qp_dipole>
    10.373

> <r_qp_SASA>
   764.523

> <r_qp_FOSA>
   417.938

> <r_qp_FISA>
   224.088

> <r_qp_PISA>
   122.498

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1406.928

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
    11.750

> <r_qp_dip^2/V>
   0.0764830

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7942470

> <r_qp_QPpolrz>
    49.395

> <r_qp_QPlogPC16>
    13.797

> <r_qp_QPlogPoct>
    24.124

> <r_qp_QPlogPw>
    14.828

> <r_qp_QPlogPo/w>
     1.344

> <r_qp_QPlogS>
    -4.064

> <r_qp_CIQPlogS>
    -4.798

> <r_qp_QPlogHERG>
    -5.445

> <r_qp_QPPCaco>
    74.280

> <r_qp_QPlogBB>
    -1.986

> <r_qp_QPPMDCK>
    29.778

> <r_qp_QPlogKp>
    -4.930

> <r_qp_IP(eV)>
     9.616

> <r_qp_EA(eV)>
     1.946

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.568

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    68.301

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   149.586

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.000485

$$$$
PTA_UDS_037
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    1.8580    0.8520   -0.2350 C   0  0  0  0  0  0
    0.6630    1.5400   -0.5160 C   0  0  0  0  0  0
    0.6730    2.9150   -0.8600 O   0  0  0  0  0  0
   -0.5900    0.9230   -0.3620 C   0  0  0  0  0  0
   -0.6690   -0.4230    0.0220 C   0  0  0  0  0  0
   -1.9810   -1.1390    0.1850 C   0  0  0  0  0  0
   -2.4560   -0.8480    1.1270 H   0  0  0  0  0  0
   -1.8420   -2.2260    0.1950 H   0  0  0  0  0  0
   -2.6550   -0.9140   -0.6480 H   0  0  0  0  0  0
    0.5250   -1.1060    0.2960 C   0  0  0  0  0  0
    0.4820   -2.1490    0.6150 H   0  0  0  0  0  0
    1.7760   -0.4740    0.1680 C   0  0  0  0  0  0
    2.9850   -1.2480    0.4750 C   0  0  0  0  0  0
    2.8850   -2.4080    0.8590 O   0  0  0  0  0  0
    4.3070   -0.6010    0.3000 C   0  0  0  0  0  0
    4.4070    0.6780   -0.0920 C   0  0  0  0  0  0
    3.1840    1.4920   -0.3470 C   0  0  0  0  0  0
    3.2530    2.6740   -0.6570 O   0  0  0  0  0  0
    5.3900   -1.4180    0.5640 O   0  0  0  0  0  0
    6.7350   -0.9150    0.4560 C   0  0  0  0  0  0
    7.3620   -1.0260    1.8490 C   0  0  0  0  0  0
    6.8210   -0.4050    2.5730 H   0  0  0  0  0  0
    8.4140   -0.7190    1.8510 H   0  0  0  0  0  0
    7.3040   -2.0550    2.2230 H   0  0  0  0  0  0
    7.4680   -1.8400   -0.5220 C   0  0  0  0  0  0
    8.5240   -1.5710   -0.6280 H   0  0  0  0  0  0
    7.0030   -1.8060   -1.5150 H   0  0  0  0  0  0
    7.4090   -2.8830   -0.1910 H   0  0  0  0  0  0
    6.8260    0.5050   -0.0280 C   0  0  0  0  0  0
    7.8130    0.9340   -0.1810 H   0  0  0  0  0  0
    5.7360    1.2460   -0.2580 C   0  0  0  0  0  0
    5.8410    2.5520   -0.7470 O   0  0  0  0  0  0
   -1.7990    1.6970   -0.6380 C   0  0  0  0  0  0
   -2.0960    2.1120   -1.7470 O   0  0  0  0  0  0
   -2.4750    1.8730    0.5230 O   0  0  0  0  0  0
   -3.6720    2.6410    0.3890 C   0  0  0  0  0  0
   -4.1340    2.7240    1.3770 H   0  0  0  0  0  0
   -4.3750    2.1370   -0.2820 H   0  0  0  0  0  0
   -3.4430    3.6470    0.0260 H   0  0  0  0  0  0
    0.8380    3.3830   -2.1660 C   0  0  0  0  0  0
    1.0150    2.3350   -3.2290 C   0  0  0  0  0  0
    1.9520    1.7940   -3.0860 H   0  0  0  0  0  0
    1.0630    2.8310   -4.2040 H   0  0  0  0  0  0
    0.1630    1.6530   -3.2530 H   0  0  0  0  0  0
    0.8390    4.5850   -2.4170 O   0  0  0  0  0  0
    6.0220    3.4860    0.2430 C   0  0  0  0  0  0
    6.0010    4.8560   -0.3650 C   0  0  0  0  0  0
    6.0980    5.6050    0.4270 H   0  0  0  0  0  0
    5.0510    5.0210   -0.8800 H   0  0  0  0  0  0
    6.8390    4.9680   -1.0570 H   0  0  0  0  0  0
    6.1970    3.2700    1.4370 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 33  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  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 29  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 32 46  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 45  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 46 47  1  0  0  0
 46 51  2  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
M  END
> <s_m_entry_id>
920

> <s_m_entry_name>
CamMedNP_druglike.931

> <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>
3

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   428.395

> <r_qp_dipole>
     5.628

> <r_qp_SASA>
   699.429

> <r_qp_FOSA>
   454.803

> <r_qp_FISA>
   189.917

> <r_qp_PISA>
    54.710

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1272.312

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
    11.750

> <r_qp_dip^2/V>
   0.0248920

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8118650

> <r_qp_QPpolrz>
    43.360

> <r_qp_QPlogPC16>
    11.778

> <r_qp_QPlogPoct>
    21.057

> <r_qp_QPlogPw>
    13.978

> <r_qp_QPlogPo/w>
     0.623

> <r_qp_QPlogS>
    -2.831

> <r_qp_CIQPlogS>
    -3.495

> <r_qp_QPlogHERG>
    -4.837

> <r_qp_QPPCaco>
   156.646

> <r_qp_QPlogBB>
    -1.538

> <r_qp_QPPMDCK>
    66.704

> <r_qp_QPlogKp>
    -4.539

> <r_qp_IP(eV)>
     9.581

> <r_qp_EA(eV)>
     1.989

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.959

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.878

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   151.054

> <i_qp_#NandO>
9

> <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>
31

> <r_qp_Jm>
0.018292

$$$$
SNG_UY_030_1
                    3D
 Structure written by MMmdl.
 63 64  0  0  1  0            999 V2000
    1.5630    0.3440   -0.4390 C   0  0  0  0  0  0
    0.3220    0.9930   -0.4980 C   0  0  0  0  0  0
    0.2910    2.0730   -0.6000 H   0  0  0  0  0  0
   -0.8630    0.2550   -0.4290 C   0  0  0  0  0  0
   -2.1240    0.7920   -0.4830 O   0  0  0  0  0  0
   -2.2360    2.1700   -0.8140 C   0  0  0  0  0  0
   -3.3010    2.4060   -0.9010 H   0  0  0  0  0  0
   -1.7660    2.3880   -1.7790 H   0  0  0  0  0  0
   -1.8210    2.7980   -0.0190 H   0  0  0  0  0  0
   -0.7880   -1.1410   -0.2800 C   0  0  0  0  0  0
   -1.9530   -1.8770   -0.2540 O   0  0  0  0  0  0
   -2.3810   -2.0660    1.0950 C   0  0  0  0  0  0
   -3.3120   -2.6400    1.0720 H   0  0  0  0  0  0
   -2.5870   -1.1080    1.5860 H   0  0  0  0  0  0
   -1.6460   -2.6370    1.6720 H   0  0  0  0  0  0
    0.4490   -1.8080   -0.2410 C   0  0  0  0  0  0
    0.3990   -3.1730   -0.1310 O   0  0  0  0  0  0
    1.6340   -3.8770   -0.1080 C   0  0  0  0  0  0
    1.4080   -4.9450   -0.0270 H   0  0  0  0  0  0
    2.2310   -3.5970    0.7660 H   0  0  0  0  0  0
    2.1940   -3.7250   -1.0360 H   0  0  0  0  0  0
    1.6210   -1.0530   -0.3140 C   0  0  0  0  0  0
    2.5970   -1.5310   -0.2820 H   0  0  0  0  0  0
    2.8380    1.0790   -0.5350 C   0  0  0  0  0  0
    2.6210    2.4180   -0.6270 O   0  0  0  0  0  0
    3.7850    3.2390   -0.8910 C   0  0  1  0  0  0
    3.9370    3.2910   -2.4010 C   0  0  0  0  0  0
    4.6760    2.7870   -0.4340 H   0  0  0  0  0  0
    3.5520    4.6170   -0.2380 C   0  0  2  0  0  0
    2.5890    5.0380   -0.5490 H   0  0  0  0  0  0
    4.6540    5.6300   -0.5560 C   0  0  0  0  0  0
    4.5250    6.5420    0.0380 H   0  0  0  0  0  0
    4.6400    5.9190   -1.6110 H   0  0  0  0  0  0
    5.6470    5.2270   -0.3270 H   0  0  0  0  0  0
    3.9260    0.5220   -0.5470 O   0  0  0  0  0  0
    5.0170    2.6410   -3.0150 C   0  0  0  0  0  0
    5.7460    2.1000   -2.4150 H   0  0  0  0  0  0
    5.1620    2.6630   -4.4050 C   0  0  0  0  0  0
    6.2200    1.9780   -4.9510 O   0  0  0  0  0  0
    7.3290    2.8560   -5.1380 C   0  0  0  0  0  0
    8.1520    2.2700   -5.5580 H   0  0  0  0  0  0
    7.6660    3.2770   -4.1840 H   0  0  0  0  0  0
    7.0920    3.6590   -5.8440 H   0  0  0  0  0  0
    4.2220    3.3060   -5.2170 C   0  0  0  0  0  0
    4.4060    3.2500   -6.5750 O   0  0  0  0  0  0
    4.3910    4.5340   -7.1950 C   0  0  0  0  0  0
    5.0370    4.4840   -8.0770 H   0  0  0  0  0  0
    4.7800    5.3240   -6.5420 H   0  0  0  0  0  0
    3.3820    4.7790   -7.5380 H   0  0  0  0  0  0
    3.1140    3.9040   -4.6100 C   0  0  0  0  0  0
    2.1260    4.5150   -5.3400 O   0  0  0  0  0  0
    1.1660    3.5440   -5.7620 C   0  0  0  0  0  0
    0.3810    4.0700   -6.3140 H   0  0  0  0  0  0
    0.7010    3.0470   -4.9040 H   0  0  0  0  0  0
    1.6140    2.8050   -6.4340 H   0  0  0  0  0  0
    2.9840    3.9200   -3.2170 C   0  0  0  0  0  0
    2.1140    4.4050   -2.7790 H   0  0  0  0  0  0
    3.4930    4.4250    1.2730 C   0  0  0  0  0  0
    2.1370    4.5210    1.9240 C   0  0  0  0  0  0
    2.2330    4.3570    3.0010 H   0  0  0  0  0  0
    1.4710    3.7600    1.5110 H   0  0  0  0  0  0
    1.7210    5.5180    1.7560 H   0  0  0  0  0  0
    4.5020    4.1890    1.9380 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  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 22  2  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
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 35  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 27 36  2  0  0  0
 27 56  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 58  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 44  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 50  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 56  2  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 56 57  1  0  0  0
 58 59  1  0  0  0
 58 63  2  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
M  END
> <s_m_entry_id>
921

> <s_m_entry_name>
CamMedNP_druglike.932

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
11

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   462.496

> <r_qp_dipole>
     4.979

> <r_qp_SASA>
   744.654

> <r_qp_FOSA>
   621.097

> <r_qp_FISA>
    63.020

> <r_qp_PISA>
    60.537

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1417.266

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.500

> <r_qp_dip^2/V>
   0.0174930

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8194290

> <r_qp_QPpolrz>
    44.080

> <r_qp_QPlogPC16>
    12.225

> <r_qp_QPlogPoct>
    18.653

> <r_qp_QPlogPw>
     8.297

> <r_qp_QPlogPo/w>
     4.037

> <r_qp_QPlogS>
    -4.087

> <r_qp_CIQPlogS>
    -5.671

> <r_qp_QPlogHERG>
    -4.743

> <r_qp_QPPCaco>
  2501.963

> <r_qp_QPlogBB>
    -0.725

> <r_qp_QPPMDCK>
  1333.044

> <r_qp_QPlogKp>
    -1.412

> <r_qp_IP(eV)>
     9.382

> <r_qp_EA(eV)>
     0.659

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
    -0.008

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.364

> <i_qp_#NandO>
9

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
1.467304

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    1.2480    0.5920   -0.1030 C   0  0  0  0  0  0
   -0.0050    1.1200    0.2630 C   0  0  0  0  0  0
   -0.1050    2.1690    0.5370 H   0  0  0  0  0  0
   -1.1530    0.3310    0.2680 C   0  0  0  0  0  0
   -2.0910    0.8030    0.5410 H   0  0  0  0  0  0
   -1.0720   -1.0140   -0.0720 C   0  0  0  0  0  0
   -2.1500   -1.8610   -0.1270 O   0  0  0  0  0  0
   -3.4390   -1.3160    0.1270 C   0  0  0  0  0  0
   -4.1710   -2.1220    0.0090 H   0  0  0  0  0  0
   -3.6880   -0.5320   -0.5960 H   0  0  0  0  0  0
   -3.5140   -0.9470    1.1550 H   0  0  0  0  0  0
    0.1890   -1.5690   -0.3980 C   0  0  0  0  0  0
    0.2490   -2.9120   -0.7080 O   0  0  0  0  0  0
    0.0260   -3.7330    0.4420 C   0  0  0  0  0  0
    0.5730   -4.6690    0.2920 H   0  0  0  0  0  0
   -1.0340   -3.9830    0.5370 H   0  0  0  0  0  0
    0.3960   -3.2730    1.3660 H   0  0  0  0  0  0
    1.3600   -0.7650   -0.4630 C   0  0  0  0  0  0
    2.6600   -1.2410   -0.8620 N   0  0  0  0  0  0
    2.8490   -2.6180   -1.2970 C   0  0  0  0  0  0
    2.1770   -2.8410   -2.1310 H   0  0  0  0  0  0
    2.6910   -3.2920   -0.4520 H   0  0  0  0  0  0
    3.8650   -2.7970   -1.6610 H   0  0  0  0  0  0
    3.7970   -0.4200   -0.8550 C   0  0  0  0  0  0
    4.9260   -0.8360   -1.1050 O   0  0  0  0  0  0
    3.6230    1.0140   -0.5150 C   0  0  0  0  0  0
    2.4300    1.4660   -0.1160 C   0  0  0  0  0  0
    4.8390    1.9020   -0.6050 C   0  0  1  0  0  0
    5.3780    1.7900   -1.9440 O   0  0  0  0  0  0
    5.5760    1.5620    0.1340 H   0  0  0  0  0  0
    4.4790    3.3850   -0.3670 C   0  0  2  0  0  0
    4.1050    3.8100   -1.3090 H   0  0  0  0  0  0
    5.6480    4.1110    0.0840 O   0  0  0  0  0  0
    3.3710    3.5220    0.6980 C   0  0  0  0  0  0
    2.8970    4.9840    0.7610 C   0  0  0  0  0  0
    2.0600    5.0930    1.4610 H   0  0  0  0  0  0
    2.5230    5.3140   -0.2150 H   0  0  0  0  0  0
    3.6970    5.6640    1.0740 H   0  0  0  0  0  0
    3.8180    3.1090    2.1130 C   0  0  0  0  0  0
    4.1550    2.0690    2.1500 H   0  0  0  0  0  0
    2.9800    3.1800    2.8160 H   0  0  0  0  0  0
    4.6300    3.7420    2.4840 H   0  0  0  0  0  0
    2.2120    2.7550    0.3240 O   0  0  0  0  0  0
    6.7330    1.8160   -2.0730 C   0  0  0  0  0  0
    7.1060    1.6360   -3.5120 C   0  0  0  0  0  0
    8.1960    1.6150   -3.6040 H   0  0  0  0  0  0
    6.7200    2.4710   -4.1020 H   0  0  0  0  0  0
    6.7090    0.6870   -3.8820 H   0  0  0  0  0  0
    7.5390    1.9780   -1.1680 O   0  0  0  0  0  0
    6.3380    4.8290   -0.8440 C   0  0  0  0  0  0
    7.5190    5.4870   -0.2000 C   0  0  0  0  0  0
    8.0750    6.0520   -0.9540 H   0  0  0  0  0  0
    8.1820    4.7280    0.2230 H   0  0  0  0  0  0
    7.1810    6.1790    0.5750 H   0  0  0  0  0  0
    6.0510    4.9330   -2.0280 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 27  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 18  2  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
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 43  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 29 44  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  1  0  0  0
 33 50  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 43  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 44 45  1  0  0  0
 44 49  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 50 51  1  0  0  0
 50 55  2  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
M  END
> <s_m_entry_id>
922

> <s_m_entry_name>
CamMedNP_druglike.933

> <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>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   419.430

> <r_qp_dipole>
     7.608

> <r_qp_SASA>
   669.885

> <r_qp_FOSA>
   522.704

> <r_qp_FISA>
    73.995

> <r_qp_PISA>
    73.186

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1249.501

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     9.250

> <r_qp_dip^2/V>
   0.0463280

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8375080

> <r_qp_QPpolrz>
    41.982

> <r_qp_QPlogPC16>
    10.855

> <r_qp_QPlogPoct>
    19.037

> <r_qp_QPlogPw>
    10.561

> <r_qp_QPlogPo/w>
     2.516

> <r_qp_QPlogS>
    -3.417

> <r_qp_CIQPlogS>
    -4.335

> <r_qp_QPlogHERG>
    -4.510

> <r_qp_QPPCaco>
  1968.804

> <r_qp_QPlogBB>
    -0.381

> <r_qp_QPPMDCK>
  1028.840

> <r_qp_QPlogKp>
    -2.241

> <r_qp_IP(eV)>
     8.854

> <r_qp_EA(eV)>
     0.760

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.399

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.230

> <i_qp_#NandO>
9

> <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>
30

> <r_qp_Jm>
0.92099

$$$$
JDW_UD_125
                    3D
 Structure written by MMmdl.
 63 67  0  0  1  0            999 V2000
    1.4940    0.3690   -0.7310 C   0  0  0  0  0  0
    0.2170    0.9520   -0.6690 C   0  0  0  0  0  0
    0.1060    2.0280   -0.5440 H   0  0  0  0  0  0
   -0.9310    0.1650   -0.7690 C   0  0  0  0  0  0
   -1.9130    0.6290   -0.7190 H   0  0  0  0  0  0
   -0.8190   -1.2120   -0.9330 C   0  0  0  0  0  0
   -1.7140   -1.8240   -1.0120 H   0  0  0  0  0  0
    0.4420   -1.8060   -0.9960 C   0  0  0  0  0  0
    0.5080   -2.8840   -1.1270 H   0  0  0  0  0  0
    1.6100   -1.0300   -0.8980 C   0  0  0  0  0  0
    2.8890   -1.6150   -0.9630 C   0  0  0  0  0  0
    2.9610   -2.6940   -1.0780 H   0  0  0  0  0  0
    4.0560   -0.8440   -0.8610 C   0  0  0  0  0  0
    3.9160    0.5360   -0.6950 C   0  0  0  0  0  0
    2.6570    1.1440   -0.6340 C   0  0  0  0  0  0
    2.5880    2.2240   -0.5170 H   0  0  0  0  0  0
    5.3530   -1.3780   -0.9340 N   0  0  0  0  0  0
    5.1500   -2.3090   -2.8120 H   0  0  0  0  0  0
    5.0430   -3.4270   -1.4480 H   0  0  0  0  0  0
    6.6100   -2.7680   -1.9760 H   0  0  0  0  0  0
    6.4730   -0.7260   -0.3740 C   0  0  0  0  0  0
    6.4560    0.6990   -0.3920 C   0  0  0  0  0  0
    5.1440    1.3620   -0.6500 C   0  0  0  0  0  0
    5.5530   -2.5310   -1.8150 C   0  0  0  0  0  0
    5.0250    2.5740   -0.8030 O   0  0  0  0  0  0
    7.6120   -1.3780    0.1550 C   0  0  0  0  0  0
    8.7830   -0.6250    0.3400 C   0  0  0  0  0  0
    8.7910    0.7600    0.1630 C   0  0  0  0  0  0
    9.7300    1.2790    0.3280 H   0  0  0  0  0  0
    7.6200    1.4470   -0.1430 C   0  0  0  0  0  0
    7.5490    2.8100   -0.2270 O   0  0  0  0  0  0
    8.7200    3.5710    0.0360 C   0  0  0  0  0  0
    8.4590    4.6290   -0.0620 H   0  0  0  0  0  0
    9.5040    3.3540   -0.6970 H   0  0  0  0  0  0
    9.0760    3.4100    1.0590 H   0  0  0  0  0  0
    7.6410   -2.7700    0.7750 C   0  0  1  0  0  0
    6.5710   -3.6520    0.4110 O   0  0  0  0  0  0
    7.5380   -2.5830    1.8530 H   0  0  0  0  0  0
    8.9990   -3.4230    0.4810 C   0  0  1  0  0  0
    9.1230   -3.5680   -0.9680 O   0  0  0  0  0  0
    9.0610   -4.4040    0.9570 H   0  0  0  0  0  0
   10.1350   -2.5290    1.0270 C   0  0  0  0  0  0
   11.4910   -2.9600    0.4430 C   0  0  0  0  0  0
   11.5310   -2.7890   -0.6390 H   0  0  0  0  0  0
   11.6980   -4.0160    0.6400 H   0  0  0  0  0  0
   12.3070   -2.3640    0.8680 H   0  0  0  0  0  0
   10.2260   -2.6220    2.5610 C   0  0  0  0  0  0
    9.3390   -2.2050    3.0480 H   0  0  0  0  0  0
   11.0730   -2.0340    2.9360 H   0  0  0  0  0  0
   10.3530   -3.6570    2.8950 H   0  0  0  0  0  0
    9.9970   -1.1350    0.7100 O   0  0  0  0  0  0
    6.2840   -4.6410    1.3020 C   0  0  0  0  0  0
    5.0960   -5.4240    0.8370 C   0  0  0  0  0  0
    4.8740   -6.2120    1.5620 H   0  0  0  0  0  0
    5.3130   -5.8880   -0.1280 H   0  0  0  0  0  0
    4.2260   -4.7670    0.7610 H   0  0  0  0  0  0
    6.9090   -4.8730    2.3270 O   0  0  0  0  0  0
    9.1390   -4.7400   -1.6440 C   0  0  0  0  0  0
    9.2010   -6.0050   -0.8440 C   0  0  0  0  0  0
    9.2860   -6.8540   -1.5300 H   0  0  0  0  0  0
    8.2860   -6.1380   -0.2650 H   0  0  0  0  0  0
   10.0880   -6.0100   -0.2070 H   0  0  0  0  0  0
    9.1160   -4.7610   -2.8710 O   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  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 21  1  0  0  0
 17 24  1  0  0  0
 18 24  1  0  0  0
 19 24  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 30  1  0  0  0
 23 25  2  0  0  0
 26 27  2  0  0  0
 26 36  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 37 52  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 58  1  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 42 51  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 52 53  1  0  0  0
 52 57  2  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 58 59  1  0  0  0
 58 63  2  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
M  END
> <s_m_entry_id>
923

> <s_m_entry_name>
CamMedNP_druglike.934

> <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>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   489.524

> <r_qp_dipole>
     6.891

> <r_qp_SASA>
   737.620

> <r_qp_FOSA>
   365.432

> <r_qp_FISA>
   118.857

> <r_qp_PISA>
   253.331

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1413.596

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.000

> <r_qp_dip^2/V>
   0.0335880

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8258140

> <r_qp_QPpolrz>
    50.911

> <r_qp_QPlogPC16>
    13.927

> <r_qp_QPlogPoct>
    21.880

> <r_qp_QPlogPw>
    11.244

> <r_qp_QPlogPo/w>
     4.095

> <r_qp_QPlogS>
    -5.518

> <r_qp_CIQPlogS>
    -6.882

> <r_qp_QPlogHERG>
    -5.559

> <r_qp_QPPCaco>
   739.226

> <r_qp_QPlogBB>
    -0.779

> <r_qp_QPPMDCK>
   356.873

> <r_qp_QPlogKp>
    -2.530

> <r_qp_IP(eV)>
     8.099

> <r_qp_EA(eV)>
     0.908

> <i_qp_#metab>
4

> <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>
   106.801

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
36

> <r_qp_Jm>
0.004388

$$$$
LBS_UY_041_1
                    3D
 Structure written by MMmdl.
 69 72  0  0  1  0            999 V2000
    0.8320    0.9310   -0.0930 C   0  0  1  0  0  0
    1.3250    1.1830    0.8540 H   0  0  0  0  0  0
   -0.5110    1.6480   -0.1950 C   0  0  2  0  0  0
   -0.7970    1.8250   -1.2400 H   0  0  0  0  0  0
   -0.4140    2.8680    0.5430 O   0  0  0  0  0  0
   -1.4850    0.7720    0.3890 O   0  0  0  0  0  0
   -0.9560   -0.5650    0.4440 C   0  0  2  0  0  0
   -1.6300   -1.1950   -0.1490 H   0  0  0  0  0  0
   -0.9680   -1.0660    1.8740 C   0  0  0  0  0  0
    0.4370   -0.5190   -0.1670 C   0  0  1  0  0  0
    1.1640   -1.1710    0.3300 H   0  0  0  0  0  0
    0.4640   -0.7840   -1.6630 C   0  0  0  0  0  0
   -0.4770   -0.5240   -2.1600 H   0  0  0  0  0  0
    0.6880   -1.8300   -1.8920 H   0  0  0  0  0  0
    1.4930    0.0520   -2.2040 O   0  0  0  0  0  0
    1.7170    1.1620   -1.3110 C   0  0  2  0  0  0
    1.4300    2.0690   -1.8580 H   0  0  0  0  0  0
    3.1850    1.2670   -0.9580 C   0  0  0  0  0  0
    3.7580    2.5270   -0.7230 C   0  0  0  0  0  0
    3.1520    3.4280   -0.8080 H   0  0  0  0  0  0
    5.1100    2.6560   -0.3760 C   0  0  0  0  0  0
    5.4940    3.6560   -0.2040 H   0  0  0  0  0  0
    5.9210    1.5260   -0.2560 C   0  0  0  0  0  0
    7.2490    1.5370    0.0790 O   0  0  0  0  0  0
    7.8690    2.8010    0.2750 C   0  0  0  0  0  0
    8.9230    2.6240    0.5100 H   0  0  0  0  0  0
    7.4230    3.3310    1.1230 H   0  0  0  0  0  0
    7.8280    3.4060   -0.6370 H   0  0  0  0  0  0
    5.3480    0.2690   -0.4940 C   0  0  0  0  0  0
    6.0860   -0.8810   -0.3500 O   0  0  0  0  0  0
    6.7190   -1.2070   -1.5870 C   0  0  0  0  0  0
    7.2990   -2.1220   -1.4340 H   0  0  0  0  0  0
    7.4110   -0.4190   -1.9050 H   0  0  0  0  0  0
    5.9800   -1.4030   -2.3710 H   0  0  0  0  0  0
    3.9960    0.1340   -0.8230 C   0  0  0  0  0  0
    3.5860   -0.8590   -0.9830 H   0  0  0  0  0  0
   -1.2620   -2.4110    2.1350 C   0  0  0  0  0  0
   -1.4850   -3.0930    1.3170 H   0  0  0  0  0  0
   -1.3040   -2.9020    3.4470 C   0  0  0  0  0  0
   -1.6100   -4.2370    3.5480 O   0  0  0  0  0  0
   -2.6350   -4.5250    4.4960 C   0  0  0  0  0  0
   -3.1830   -5.4010    4.1360 H   0  0  0  0  0  0
   -3.3550   -3.7060    4.6070 H   0  0  0  0  0  0
   -2.1940   -4.7880    5.4620 H   0  0  0  0  0  0
   -0.9910   -2.0660    4.5320 C   0  0  0  0  0  0
   -0.9860   -2.6340    5.7790 O   0  0  0  0  0  0
   -0.6350   -1.8120    6.8840 C   0  0  0  0  0  0
   -0.6740   -2.4300    7.7860 H   0  0  0  0  0  0
   -1.3520   -0.9940    7.0110 H   0  0  0  0  0  0
    0.3870   -1.4310    6.7850 H   0  0  0  0  0  0
   -0.6870   -0.7250    4.2720 C   0  0  0  0  0  0
   -0.4440   -0.0290    5.0690 H   0  0  0  0  0  0
   -0.6820   -0.2310    2.9600 C   0  0  0  0  0  0
   -0.4550    0.8210    2.7990 H   0  0  0  0  0  0
   -1.2300    3.8760    0.1320 C   0  0  0  0  0  0
   -1.0720    5.0550    1.0690 C   0  0  0  0  0  0
   -1.4840    6.3890    0.4290 C   0  0  0  0  0  0
   -1.5830    7.4760    1.5010 C   0  0  0  0  0  0
   -1.8940    8.4300    1.0600 H   0  0  0  0  0  0
   -0.6200    7.6310    2.0000 H   0  0  0  0  0  0
   -2.3210    7.2060    2.2630 H   0  0  0  0  0  0
   -2.4740    6.2820   -0.0340 H   0  0  0  0  0  0
   -0.4940    6.8180   -0.6560 C   0  0  0  0  0  0
   -0.4400    6.0800   -1.4620 H   0  0  0  0  0  0
    0.5140    6.9450   -0.2470 H   0  0  0  0  0  0
   -0.7980    7.7710   -1.1030 H   0  0  0  0  0  0
   -0.0270    5.1130    1.3970 H   0  0  0  0  0  0
   -1.6940    4.8460    1.9470 H   0  0  0  0  0  0
   -1.9870    3.8400   -0.8270 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  1 16  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  5 55  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  9 37  2  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 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
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 35  1  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
 23 29  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
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 51  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
 55 56  1  0  0  0
 55 69  2  0  0  0
 56 57  1  0  0  0
 56 67  1  0  0  0
 56 68  1  0  0  0
 57 58  1  0  0  0
 57 62  1  0  0  0
 57 63  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
 63 64  1  0  0  0
 63 65  1  0  0  0
 63 66  1  0  0  0
M  END
> <s_m_entry_id>
924

> <s_m_entry_name>
CamMedNP_druglike.935

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   486.561

> <r_qp_dipole>
     5.079

> <r_qp_SASA>
   809.686

> <r_qp_FOSA>
   635.782

> <r_qp_FISA>
    30.490

> <r_qp_PISA>
   143.414

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1512.895

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.400

> <r_qp_dip^2/V>
   0.0170520

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7871440

> <r_qp_QPpolrz>
    51.267

> <r_qp_QPlogPC16>
    13.584

> <r_qp_QPlogPoct>
    21.100

> <r_qp_QPlogPw>
     9.580

> <r_qp_QPlogPo/w>
     5.031

> <r_qp_QPlogS>
    -6.023

> <r_qp_CIQPlogS>
    -6.320

> <r_qp_QPlogHERG>
    -5.660

> <r_qp_QPPCaco>
  5090.524

> <r_qp_QPlogBB>
    -0.186

> <r_qp_QPPMDCK>
  2872.610

> <r_qp_QPlogKp>
    -0.904

> <r_qp_IP(eV)>
     8.990

> <r_qp_EA(eV)>
    -0.071

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.466

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.183

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.057554

$$$$
BNG_UY_022
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    1.0890    0.7860   -0.4980 C   0  0  0  0  0  0
   -0.1480    1.3250   -0.0970 C   0  0  0  0  0  0
   -0.3200    2.6930   -0.0780 O   0  0  0  0  0  0
   -0.2000    3.1830    1.2660 C   0  0  0  0  0  0
    0.0220    4.6920    1.1830 C   0  0  0  0  0  0
    0.1890    5.3740    2.5570 C   0  0  2  0  0  0
    0.2700    6.8880    2.3280 C   0  0  0  0  0  0
    0.8530    7.3980    1.3770 O   0  0  0  0  0  0
    1.4880    4.9160    3.2300 C   0  0  0  0  0  0
    1.7750    5.5840    4.0480 H   0  0  0  0  0  0
    2.3260    4.9180    2.5240 H   0  0  0  0  0  0
    1.3880    3.9120    3.6560 H   0  0  0  0  0  0
   -0.9560    4.9920    3.3130 O   0  0  0  0  0  0
   -1.3090    5.7320    4.4900 C   0  0  0  0  0  0
   -0.6550    5.0900    5.7190 C   0  0  0  0  0  0
   -0.8120    4.0050    5.7200 H   0  0  0  0  0  0
   -1.0600    5.4970    6.6520 H   0  0  0  0  0  0
    0.4260    5.2460    5.7420 H   0  0  0  0  0  0
   -2.8330    5.5470    4.6040 C   0  0  0  0  0  0
   -3.3460    5.9790    3.7350 H   0  0  0  0  0  0
   -3.2440    6.0080    5.5090 H   0  0  0  0  0  0
   -3.0960    4.4820    4.6160 H   0  0  0  0  0  0
   -0.8410    5.1280    0.6590 H   0  0  0  0  0  0
    0.8850    4.8970    0.5360 H   0  0  0  0  0  0
    0.6460    2.7060    1.7750 H   0  0  0  0  0  0
   -1.1220    2.9580    1.8130 H   0  0  0  0  0  0
   -1.2150    0.4560    0.2200 C   0  0  0  0  0  0
   -0.9830   -0.9150    0.1760 C   0  0  0  0  0  0
    0.2300   -1.4950   -0.1770 C   0  0  0  0  0  0
    0.3660   -2.5690   -0.1980 H   0  0  0  0  0  0
    1.2490   -0.6020   -0.5180 C   0  0  0  0  0  0
    2.4840   -1.1800   -0.8930 O   0  0  0  0  0  0
    3.5750   -0.3930   -1.2580 C   0  0  0  0  0  0
    4.6510   -0.8800   -1.5790 O   0  0  0  0  0  0
    3.3780    1.0630   -1.2440 C   0  0  0  0  0  0
    4.2290    1.6640   -1.5410 H   0  0  0  0  0  0
    2.2200    1.6190   -0.8900 C   0  0  0  0  0  0
    2.1000    2.6980   -0.8950 H   0  0  0  0  0  0
   -2.5760    0.6010    0.6040 C   0  0  0  0  0  0
   -3.1250    1.5220    0.7350 H   0  0  0  0  0  0
   -3.0710   -0.6710    0.7760 C   0  0  0  0  0  0
   -4.0350   -1.0680    1.0600 H   0  0  0  0  0  0
   -2.1100   -1.5960    0.5220 O   0  0  0  0  0  0
   -0.3160    7.7610    3.3560 C   0  0  0  0  0  0
   -0.1660    8.8270    3.2460 H   0  0  0  0  0  0
   -0.9790    7.2090    4.3770 C   0  0  0  0  0  0
   -1.5580    8.0280    5.3860 O   0  0  0  0  0  0
   -0.8470    8.8200    6.2420 C   0  0  0  0  0  0
    0.6450    8.6430    6.2640 C   0  0  0  0  0  0
    0.9140    7.5880    6.3400 H   0  0  0  0  0  0
    1.0430    9.1370    7.1570 H   0  0  0  0  0  0
    1.1010    9.1090    5.3890 H   0  0  0  0  0  0
   -1.4120    9.6260    6.9760 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 44  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
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 46  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 27 28  2  0  0  0
 27 39  1  0  0  0
 28 29  1  0  0  0
 28 43  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 53  2  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
M  END
> <s_m_entry_id>
925

> <s_m_entry_name>
CamMedNP_druglike.936

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   426.422

> <r_qp_dipole>
     5.550

> <r_qp_SASA>
   677.140

> <r_qp_FOSA>
   247.947

> <r_qp_FISA>
   192.307

> <r_qp_PISA>
   236.887

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1257.656

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     9.000

> <r_qp_dip^2/V>
   0.0244910

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8321360

> <r_qp_QPpolrz>
    43.229

> <r_qp_QPlogPC16>
    12.920

> <r_qp_QPlogPoct>
    19.841

> <r_qp_QPlogPw>
    12.030

> <r_qp_QPlogPo/w>
     2.063

> <r_qp_QPlogS>
    -3.523

> <r_qp_CIQPlogS>
    -4.963

> <r_qp_QPlogHERG>
    -5.378

> <r_qp_QPPCaco>
   148.681

> <r_qp_QPlogBB>
    -1.589

> <r_qp_QPPMDCK>
    63.046

> <r_qp_QPlogKp>
    -3.749

> <r_qp_IP(eV)>
     9.198

> <r_qp_EA(eV)>
     1.141

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.351

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.907

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   126.553

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.022806

$$$$
PTA_UDS_326_1
                    3D
 Structure written by MMmdl.
 67 72  0  0  1  0            999 V2000
    1.2740    0.8660   -0.7290 C   0  0  1  0  0  0
    0.9400    1.2150   -2.1980 C   0  0  0  0  0  0
    1.7170    0.8710   -2.8880 H   0  0  0  0  0  0
    0.8120    2.2920   -2.3420 H   0  0  0  0  0  0
    0.0010    0.7650   -2.5200 H   0  0  0  0  0  0
    0.0810    1.2320    0.1890 C   0  0  0  0  0  0
   -0.2580    2.2510   -0.0320 H   0  0  0  0  0  0
    0.3850    1.2160    1.2430 H   0  0  0  0  0  0
   -1.0940    0.3110    0.0390 C   0  0  0  0  0  0
   -2.0760    0.7130    0.2730 H   0  0  0  0  0  0
   -0.9790   -0.9650   -0.3590 C   0  0  0  0  0  0
   -1.8850   -1.5610   -0.4470 H   0  0  0  0  0  0
    0.3530   -1.6500   -0.6480 C   0  0  2  0  0  0
    0.3360   -2.3960   -2.0320 C   0  0  1  0  0  0
    1.3680   -2.6830   -2.2570 H   0  0  0  0  0  0
   -0.5070   -3.6760   -2.1440 C   0  0  0  0  0  0
   -0.8260   -3.7580   -3.6480 C   0  0  2  0  0  0
   -1.4300   -3.5890   -1.5610 H   0  0  0  0  0  0
    0.0420   -4.5440   -1.7620 H   0  0  0  0  0  0
    0.4210   -4.2400   -4.4010 C   0  0  0  0  0  0
    1.4070   -3.9640   -4.0370 H   0  0  0  0  0  0
    0.5120   -2.7120    0.4780 C   0  0  0  0  0  0
    1.4070   -3.3260    0.3230 H   0  0  0  0  0  0
   -0.3460   -3.3910    0.5350 H   0  0  0  0  0  0
    0.6010   -2.2400    1.4650 H   0  0  0  0  0  0
    1.5530   -0.6440   -0.5990 C   0  0  2  0  0  0
    2.5090   -0.9450    0.4480 O   0  0  0  0  0  0
    2.9770   -1.0840   -0.8940 C   0  0  2  0  0  0
    3.1730   -2.0940   -1.2280 H   0  0  0  0  0  0
    3.9860   -0.0900   -1.3220 C   0  0  0  0  0  0
    5.0030   -0.4580   -1.8940 O   0  0  0  0  0  0
    3.7030    1.2270   -1.1110 O   0  0  0  0  0  0
    2.5730    1.6320   -0.2900 C   0  0  1  0  0  0
    2.4650    3.1340   -0.3060 C   0  0  0  0  0  0
    2.8390    1.3680    0.7440 H   0  0  0  0  0  0
    2.8160    4.0270   -1.3630 C   0  0  0  0  0  0
    3.2080    3.7660   -2.3360 H   0  0  0  0  0  0
    2.5630    5.2980   -0.9060 C   0  0  0  0  0  0
    2.6680    6.2840   -1.3370 H   0  0  0  0  0  0
    2.0900    5.2580    0.3640 O   0  0  0  0  0  0
    2.0440    3.9520    0.7260 C   0  0  0  0  0  0
    1.6950    3.7650    1.7320 H   0  0  0  0  0  0
   -1.0900   -2.2280   -3.8980 C   0  0  1  0  0  0
   -2.3620   -1.8810   -3.3310 O   0  0  0  0  0  0
   -2.7900   -0.5400   -3.5030 C   0  0  0  0  0  0
   -3.6300   -0.3640   -2.8260 H   0  0  0  0  0  0
   -3.1480   -0.3820   -4.5240 H   0  0  0  0  0  0
   -2.0010    0.1750   -3.2630 H   0  0  0  0  0  0
   -0.0600   -1.5540   -3.1330 O   0  0  0  0  0  0
   -0.9900   -1.7950   -5.3630 C   0  0  0  0  0  0
   -0.0200   -2.0450   -5.8050 H   0  0  0  0  0  0
   -1.0700   -0.7060   -5.4610 H   0  0  0  0  0  0
   -1.7900   -2.2370   -5.9640 H   0  0  0  0  0  0
    0.3580   -4.9690   -5.5190 C   0  0  0  0  0  0
    1.2500   -5.2810   -6.0510 H   0  0  0  0  0  0
   -0.9250   -5.3140   -6.1410 C   0  0  0  0  0  0
   -0.9720   -5.8030   -7.2610 O   0  0  0  0  0  0
   -2.0370   -5.0150   -5.4190 O   0  0  0  0  0  0
   -1.9680   -4.7880   -3.9770 C   0  0  0  0  0  0
   -1.7330   -6.1680   -3.3070 C   0  0  0  0  0  0
   -0.7390   -6.5750   -3.5170 H   0  0  0  0  0  0
   -2.4440   -6.9090   -3.6900 H   0  0  0  0  0  0
   -1.8520   -6.1130   -2.2200 H   0  0  0  0  0  0
   -3.3970   -4.3710   -3.5970 C   0  0  0  0  0  0
   -3.7640   -3.5610   -4.2360 H   0  0  0  0  0  0
   -3.4840   -4.0880   -2.5440 H   0  0  0  0  0  0
   -4.1000   -5.1960   -3.7740 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 33  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 13  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 49  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 17 20  1  0  0  0
 17 43  1  0  0  0
 17 59  1  0  0  0
 20 21  1  0  0  0
 20 54  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 34 36  1  0  0  0
 34 41  2  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 49  1  0  0  0
 43 50  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 56 57  2  0  0  0
 56 58  1  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 64 67  1  0  0  0
M  END
> <s_m_entry_id>
926

> <s_m_entry_name>
CamMedNP_druglike.937

> <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>
5

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   484.545

> <r_qp_dipole>
     7.286

> <r_qp_SASA>
   647.475

> <r_qp_FOSA>
   324.313

> <r_qp_FISA>
   118.390

> <r_qp_PISA>
   204.772

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1336.792

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
    10.000

> <r_qp_dip^2/V>
   0.0397160

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9063960

> <r_qp_QPpolrz>
    48.658

> <r_qp_QPlogPC16>
    12.909

> <r_qp_QPlogPoct>
    22.523

> <r_qp_QPlogPw>
    13.105

> <r_qp_QPlogPo/w>
     2.567

> <r_qp_QPlogS>
    -3.088

> <r_qp_CIQPlogS>
    -5.391

> <r_qp_QPlogHERG>
    -4.023

> <r_qp_QPPCaco>
   746.812

> <r_qp_QPlogBB>
    -0.458

> <r_qp_QPPMDCK>
   360.833

> <r_qp_QPlogKp>
    -2.884

> <r_qp_IP(eV)>
     9.579

> <r_qp_EA(eV)>
     0.475

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.219

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.400

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.592

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
3

> <i_qp_#in56>
23

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.516674

$$$$
OTH_UY_022
                    3D
 Structure written by MMmdl.
 54 58  0  0  1  0            999 V2000
    1.0930   -0.3400   -1.3990 C   0  0  0  0  0  0
    1.4460   -0.6910   -2.3620 H   0  0  0  0  0  0
    0.1080    0.6420   -1.3020 C   0  0  0  0  0  0
   -0.3180    1.0550   -2.2140 H   0  0  0  0  0  0
   -0.3440    1.0850   -0.0390 C   0  0  0  0  0  0
   -1.3970    2.1090    0.0280 C   0  0  0  0  0  0
   -0.2910    1.0620    2.3210 O   0  0  0  0  0  0
   -0.0340    0.3410    3.5170 C   0  0  0  0  0  0
   -0.6480    0.7830    4.3080 H   0  0  0  0  0  0
    1.0120    0.4480    3.8200 H   0  0  0  0  0  0
   -0.3240   -0.7110    3.4270 H   0  0  0  0  0  0
    0.1940    0.5420    1.1510 C   0  0  0  0  0  0
    1.1730   -0.4300    1.0180 C   0  0  0  0  0  0
    1.8430   -1.0760    2.0140 O   0  0  0  0  0  0
    1.6020   -0.8530   -0.2250 C   0  0  0  0  0  0
    2.5700   -1.8080   -0.1550 O   0  0  0  0  0  0
    2.7080   -1.9520    1.2690 C   0  0  0  0  0  0
    2.4790   -2.9890    1.5420 H   0  0  0  0  0  0
    3.7470   -1.7380    1.5450 H   0  0  0  0  0  0
   -1.1210    3.3910   -0.2200 C   0  0  0  0  0  0
   -0.1440    3.7560   -0.5120 H   0  0  0  0  0  0
   -2.0040    4.4340   -0.1340 O   0  0  0  0  0  0
   -3.2410    4.1950    0.4250 C   0  0  0  0  0  0
   -3.6800    2.8980    0.7280 C   0  0  0  0  0  0
   -2.7820    1.7680    0.4240 C   0  0  0  0  0  0
   -3.1500    0.6000    0.4710 O   0  0  0  0  0  0
   -4.0550    5.3140    0.6870 C   0  0  0  0  0  0
   -5.3090    5.1260    1.2770 C   0  0  0  0  0  0
   -5.7390    3.8320    1.6000 C   0  0  0  0  0  0
   -6.9780    3.6490    2.1680 O   0  0  0  0  0  0
   -6.8780    3.7130    3.5910 C   0  0  0  0  0  0
   -7.8780    3.5480    4.0040 H   0  0  0  0  0  0
   -6.5330    4.6980    3.9240 H   0  0  0  0  0  0
   -6.2180    2.9290    3.9800 H   0  0  0  0  0  0
   -4.9440    2.7160    1.3000 C   0  0  0  0  0  0
   -5.3840    1.4700    1.6700 O   0  0  0  0  0  0
   -6.2570    0.9310    0.6760 C   0  0  0  0  0  0
   -6.4260   -0.1230    0.9160 H   0  0  0  0  0  0
   -5.8180    0.9840   -0.3260 H   0  0  0  0  0  0
   -3.6220    6.6700    0.3630 C   0  0  0  0  0  0
   -2.6730    6.8360   -0.1350 H   0  0  0  0  0  0
   -4.4090    7.6910    0.7080 C   0  0  0  0  0  0
   -4.0850    8.7050    0.4870 H   0  0  0  0  0  0
   -5.7330    7.5120    1.4070 C   0  0  0  0  0  0
   -6.8300    8.2210    0.6030 C   0  0  0  0  0  0
   -6.9320    7.7760   -0.3940 H   0  0  0  0  0  0
   -6.6260    9.2910    0.4840 H   0  0  0  0  0  0
   -7.8060    8.1090    1.0910 H   0  0  0  0  0  0
   -5.6550    8.1140    2.8160 C   0  0  0  0  0  0
   -5.3960    9.1780    2.7940 H   0  0  0  0  0  0
   -4.9060    7.5900    3.4230 H   0  0  0  0  0  0
   -6.6100    8.0020    3.3420 H   0  0  0  0  0  0
   -6.1710    6.1490    1.5620 O   0  0  0  0  0  0
   -7.2270    1.4400    0.6900 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 12  2  0  0  0
  6 20  2  0  0  0
  6 25  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  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 17  1  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
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 35  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 40  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 54  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 44 49  1  0  0  0
 44 53  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
M  END
> <s_m_entry_id>
927

> <s_m_entry_name>
CamMedNP_druglike.938

> <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>
1

> <r_qp_mol_MW>
   438.433

> <r_qp_dipole>
     4.974

> <r_qp_SASA>
   687.898

> <r_qp_FOSA>
   448.859

> <r_qp_FISA>
    20.011

> <r_qp_PISA>
   219.028

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1262.097

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.0195990

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8210490

> <r_qp_QPpolrz>
    43.878

> <r_qp_QPlogPC16>
    11.630

> <r_qp_QPlogPoct>
    18.027

> <r_qp_QPlogPw>
     9.013

> <r_qp_QPlogPo/w>
     4.238

> <r_qp_QPlogS>
    -4.936

> <r_qp_CIQPlogS>
    -6.386

> <r_qp_QPlogHERG>
    -5.472

> <r_qp_QPPCaco>
  6399.300

> <r_qp_QPlogBB>
     0.125

> <r_qp_QPPMDCK>
  3678.610

> <r_qp_QPlogKp>
    -0.733

> <r_qp_IP(eV)>
     8.960

> <r_qp_EA(eV)>
     0.725

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.240

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.066

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.939142

$$$$
LBS_UY_043_1
                    3D
 Structure written by MMmdl.
 60 63  0  0  1  0            999 V2000
    0.8130    0.9230   -0.2180 C   0  0  1  0  0  0
    1.2230    1.2450    0.7470 H   0  0  0  0  0  0
   -0.5510    1.5650   -0.4510 C   0  0  2  0  0  0
   -0.7700    1.6730   -1.5200 H   0  0  0  0  0  0
   -0.5380    2.8550    0.1780 O   0  0  0  0  0  0
   -1.5150    0.6810    0.1290 O   0  0  0  0  0  0
   -0.9340   -0.6280    0.2820 C   0  0  2  0  0  0
   -1.5430   -1.3160   -0.3170 H   0  0  0  0  0  0
   -1.0120   -1.0590    1.7320 C   0  0  0  0  0  0
    0.4910   -0.5460   -0.2460 C   0  0  1  0  0  0
    1.2150   -1.1400    0.3250 H   0  0  0  0  0  0
    0.6220   -0.8780   -1.7240 C   0  0  0  0  0  0
   -0.3080   -0.7160   -2.2820 H   0  0  0  0  0  0
    0.9360   -1.9130   -1.8860 H   0  0  0  0  0  0
    1.6130    0.0080   -2.2600 O   0  0  0  0  0  0
    1.7700    1.1390   -1.3820 C   0  0  2  0  0  0
    1.5110    2.0300   -1.9650 H   0  0  0  0  0  0
    3.2090    1.2750   -0.9320 C   0  0  0  0  0  0
    3.7080    2.5390   -0.5790 C   0  0  0  0  0  0
    3.0670    3.4170   -0.6380 H   0  0  0  0  0  0
    5.0300    2.7010   -0.1410 C   0  0  0  0  0  0
    5.3570    3.7020    0.1200 H   0  0  0  0  0  0
    5.8830    1.6000   -0.0470 C   0  0  0  0  0  0
    7.1890    1.6430    0.3680 O   0  0  0  0  0  0
    7.7160    2.9100    0.7400 C   0  0  0  0  0  0
    8.7560    2.7630    1.0450 H   0  0  0  0  0  0
    7.1740    3.3260    1.5960 H   0  0  0  0  0  0
    7.7120    3.6040   -0.1070 H   0  0  0  0  0  0
    5.3840    0.3400   -0.4050 C   0  0  0  0  0  0
    6.1650   -0.7840   -0.2930 O   0  0  0  0  0  0
    6.8640   -1.0080   -1.5170 C   0  0  0  0  0  0
    7.4840   -1.9010   -1.3890 H   0  0  0  0  0  0
    7.5270   -0.1700   -1.7600 H   0  0  0  0  0  0
    6.1690   -1.1960   -2.3420 H   0  0  0  0  0  0
    4.0610    0.1720   -0.8250 C   0  0  0  0  0  0
    3.7080   -0.8260   -1.0730 H   0  0  0  0  0  0
   -1.2480   -2.4050    2.0430 C   0  0  0  0  0  0
   -1.3780   -3.1370    1.2470 H   0  0  0  0  0  0
   -1.3470   -2.8380    3.3730 C   0  0  0  0  0  0
   -1.5840   -4.1840    3.5090 O   0  0  0  0  0  0
   -2.5760   -4.5200    4.4750 C   0  0  0  0  0  0
   -3.0580   -5.4450    4.1460 H   0  0  0  0  0  0
   -3.3560   -3.7550    4.5660 H   0  0  0  0  0  0
   -2.1090   -4.7210    5.4440 H   0  0  0  0  0  0
   -1.1520   -1.9340    4.4300 C   0  0  0  0  0  0
   -1.1900   -2.4350    5.7050 O   0  0  0  0  0  0
   -0.9960   -1.5280    6.7820 C   0  0  0  0  0  0
   -1.0680   -2.0970    7.7140 H   0  0  0  0  0  0
   -1.7790   -0.7620    6.8000 H   0  0  0  0  0  0
    0.0010   -1.0770    6.7440 H   0  0  0  0  0  0
   -0.9080   -0.5900    4.1210 C   0  0  0  0  0  0
   -0.7530    0.1560    4.8930 H   0  0  0  0  0  0
   -0.8440   -0.1590    2.7890 C   0  0  0  0  0  0
   -0.6640    0.8960    2.5900 H   0  0  0  0  0  0
   -1.5730    3.7190    0.0790 C   0  0  0  0  0  0
   -2.7920    3.2740   -0.6740 C   0  0  0  0  0  0
   -3.5020    4.1070   -0.7160 H   0  0  0  0  0  0
   -3.2860    2.4490   -0.1580 H   0  0  0  0  0  0
   -2.5420    3.0130   -1.7040 H   0  0  0  0  0  0
   -1.5120    4.8350    0.5900 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  1 16  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  5 55  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  9 37  2  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 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
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 35  1  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
 23 29  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
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 51  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
 55 56  1  0  0  0
 55 60  2  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
M  END
> <s_m_entry_id>
928

> <s_m_entry_name>
CamMedNP_druglike.939

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   444.480

> <r_qp_dipole>
     1.847

> <r_qp_SASA>
   731.592

> <r_qp_FOSA>
   523.320

> <r_qp_FISA>
    61.006

> <r_qp_PISA>
   147.266

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1347.593

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.400

> <r_qp_dip^2/V>
   0.0025320

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8064960

> <r_qp_QPpolrz>
    45.973

> <r_qp_QPlogPC16>
    12.231

> <r_qp_QPlogPoct>
    19.303

> <r_qp_QPlogPw>
    10.067

> <r_qp_QPlogPo/w>
     3.746

> <r_qp_QPlogS>
    -4.869

> <r_qp_CIQPlogS>
    -5.426

> <r_qp_QPlogHERG>
    -5.365

> <r_qp_QPPCaco>
  2614.440

> <r_qp_QPlogBB>
    -0.363

> <r_qp_QPPMDCK>
  1397.935

> <r_qp_QPlogKp>
    -1.645

> <r_qp_IP(eV)>
     9.048

> <r_qp_EA(eV)>
    -0.027

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.071

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.448

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.13621

$$$$
UB_MBA_71
                    3D
 Structure written by MMmdl.
 62 65  0  0  1  0            999 V2000
   19.4840   -7.0430    4.0410 C   0  0  1  0  0  0
   20.2240   -6.8800    4.8340 H   0  0  0  0  0  0
   20.1770   -6.8260    2.7040 C   0  0  0  0  0  0
   18.4280   -6.0830    4.2410 O   0  0  0  0  0  0
   17.1660   -6.7660    4.2900 C   0  0  0  0  0  0
   17.4010   -8.1740    3.7610 C   0  0  1  0  0  0
   18.8370   -8.4170    4.1430 C   0  0  2  0  0  0
   16.4380   -6.2200    3.6830 H   0  0  0  0  0  0
   16.8170   -6.7500    5.3280 H   0  0  0  0  0  0
   17.2550   -8.1840    2.6750 H   0  0  0  0  0  0
   19.3060   -9.1860    3.5190 H   0  0  0  0  0  0
   16.6320   -9.2540    4.5080 C   0  0  1  0  0  0
   16.3560  -10.4750    3.6420 C   0  0  0  0  0  0
   15.6700   -8.8850    4.8850 H   0  0  0  0  0  0
   17.4330   -9.6020    5.6550 O   0  0  0  0  0  0
   18.7020   -8.9360    5.5670 C   0  0  0  0  0  0
   19.4970   -9.6440    5.8200 H   0  0  0  0  0  0
   18.7140   -8.1380    6.3180 H   0  0  0  0  0  0
   21.4110   -7.4600    2.4630 C   0  0  0  0  0  0
   21.8290   -8.0820    3.2490 H   0  0  0  0  0  0
   22.0780   -7.2990    1.2460 C   0  0  0  0  0  0
   23.2750   -7.8850    0.9230 O   0  0  0  0  0  0
   23.8440   -8.7830    1.8660 C   0  0  0  0  0  0
   24.7660   -9.1820    1.4320 H   0  0  0  0  0  0
   23.1760   -9.6280    2.0620 H   0  0  0  0  0  0
   24.1100   -8.2640    2.7920 H   0  0  0  0  0  0
   21.5060   -6.4740    0.2630 C   0  0  0  0  0  0
   20.2670   -5.8450    0.4700 C   0  0  0  0  0  0
   19.6160   -6.0230    1.6950 C   0  0  0  0  0  0
   18.6620   -5.5440    1.8890 H   0  0  0  0  0  0
   22.1370   -6.3380   -0.9560 O   0  0  0  0  0  0
   23.0200   -5.2170   -0.9250 C   0  0  0  0  0  0
   23.5000   -5.1430   -1.9050 H   0  0  0  0  0  0
   23.8050   -5.3480   -0.1730 H   0  0  0  0  0  0
   22.4740   -4.2840   -0.7450 H   0  0  0  0  0  0
   19.7910   -5.0890   -0.5700 O   0  0  0  0  0  0
   18.5330   -4.4500   -0.3950 C   0  0  0  0  0  0
   18.3060   -3.9030   -1.3160 H   0  0  0  0  0  0
   18.5700   -3.7220    0.4220 H   0  0  0  0  0  0
   17.7350   -5.1830   -0.2390 H   0  0  0  0  0  0
   15.3540  -10.3990    2.6550 C   0  0  0  0  0  0
   14.8070   -9.4670    2.5510 H   0  0  0  0  0  0
   15.0740  -11.4900    1.8280 C   0  0  0  0  0  0
   14.1260  -11.5020    0.8370 O   0  0  0  0  0  0
   13.4310  -10.2900    0.5770 C   0  0  0  0  0  0
   12.7510  -10.4680   -0.2610 H   0  0  0  0  0  0
   14.1200   -9.4920    0.2820 H   0  0  0  0  0  0
   12.8250   -9.9920    1.4390 H   0  0  0  0  0  0
   15.7980  -12.6800    2.0080 C   0  0  0  0  0  0
   16.8150  -12.7760    2.9720 C   0  0  0  0  0  0
   17.0800  -11.6710    3.7860 C   0  0  0  0  0  0
   17.8540  -11.7160    4.5460 H   0  0  0  0  0  0
   15.5560  -13.7510    1.1730 O   0  0  0  0  0  0
   14.5590  -14.5980    1.7430 C   0  0  0  0  0  0
   14.3950  -15.4320    1.0540 H   0  0  0  0  0  0
   13.6080  -14.0690    1.8670 H   0  0  0  0  0  0
   14.8890  -15.0140    2.7020 H   0  0  0  0  0  0
   17.4760  -13.9760    3.0380 O   0  0  0  0  0  0
   18.5220  -14.0990    3.9920 C   0  0  0  0  0  0
   18.9420  -15.1050    3.9000 H   0  0  0  0  0  0
   18.1410  -13.9910    5.0120 H   0  0  0  0  0  0
   19.3270  -13.3840    3.7910 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  7  1  0  0  0
  3 19  2  0  0  0
  3 29  1  0  0  0
  4  5  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
  6 10  1  0  0  0
  6 12  1  0  0  0
  7 11  1  0  0  0
  7 16  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 13 41  2  0  0  0
 13 51  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 27  2  0  0  0
 22 23  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 31  1  0  0  0
 28 29  2  0  0  0
 28 36  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 43 49  2  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 53  1  0  0  0
 50 51  2  0  0  0
 50 58  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
M  END
> <s_m_entry_id>
929

> <s_m_entry_name>
CamMedNP_druglike.940

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   446.496

> <r_qp_dipole>
     4.962

> <r_qp_SASA>
   714.126

> <r_qp_FOSA>
   646.979

> <r_qp_FISA>
     0.000

> <r_qp_PISA>
    67.147

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1344.203

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.900

> <r_qp_dip^2/V>
   0.0183140

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8248350

> <r_qp_QPpolrz>
    44.430

> <r_qp_QPlogPC16>
    11.160

> <r_qp_QPlogPoct>
    18.322

> <r_qp_QPlogPw>
     8.352

> <r_qp_QPlogPo/w>
     2.690

> <r_qp_QPlogS>
    -5.022

> <r_qp_CIQPlogS>
    -5.022

> <r_qp_QPlogHERG>
    -4.687

> <r_qp_QPPCaco>
  9906.038

> <r_qp_QPlogBB>
    -2.124

> <r_qp_QPPMDCK>
  5899.293

> <r_qp_QPlogKp>
    -0.707

> <r_qp_IP(eV)>
     9.120

> <r_qp_EA(eV)>
    -0.010

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     0.152

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.013

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.833452

$$$$
PTA_UDS_322_1
                    3D
 Structure written by MMmdl.
 64 69  0  0  1  0            999 V2000
    1.3080    0.9460   -0.7820 C   0  0  1  0  0  0
    0.8590    1.4440   -2.1780 C   0  0  0  0  0  0
    1.5650    1.1420   -2.9590 H   0  0  0  0  0  0
    0.7660    2.5340   -2.2090 H   0  0  0  0  0  0
   -0.1230    1.0540   -2.4600 H   0  0  0  0  0  0
    0.2370    1.3100    0.2770 C   0  0  0  0  0  0
   -0.0580    2.3600    0.1640 H   0  0  0  0  0  0
    0.6420    1.1980    1.2910 H   0  0  0  0  0  0
   -1.0010    0.4680    0.1920 C   0  0  0  0  0  0
   -1.9130    0.8830    0.6140 H   0  0  0  0  0  0
   -1.0230   -0.7580   -0.3500 C   0  0  0  0  0  0
   -1.9690   -1.2980   -0.3440 H   0  0  0  0  0  0
    0.2050   -1.4810   -0.9080 C   0  0  2  0  0  0
   -0.0220   -1.8760   -2.4120 C   0  0  2  0  0  0
    0.1710   -1.0140   -3.0590 H   0  0  0  0  0  0
   -1.3760   -2.4780   -2.7790 C   0  0  0  0  0  0
   -1.1060   -3.1860   -4.1260 C   0  0  2  0  0  0
   -2.1660   -1.7230   -2.8180 H   0  0  0  0  0  0
   -1.6690   -3.1910   -2.0070 H   0  0  0  0  0  0
    0.8900   -2.9140   -2.8290 O   0  0  0  0  0  0
    0.4190   -3.4080   -4.0960 C   0  0  1  0  0  0
    0.9270   -2.7880   -4.8440 H   0  0  0  0  0  0
    0.3580   -2.7600   -0.0410 C   0  0  0  0  0  0
    1.2230   -3.3620   -0.3430 H   0  0  0  0  0  0
   -0.5240   -3.4060   -0.1000 H   0  0  0  0  0  0
    0.4970   -2.5080    1.0180 H   0  0  0  0  0  0
    1.4800   -0.5860   -0.8030 C   0  0  2  0  0  0
    2.4500   -1.0560    0.1620 O   0  0  0  0  0  0
    2.8430   -1.1030   -1.2160 C   0  0  2  0  0  0
    2.9210   -2.0850   -1.6650 H   0  0  0  0  0  0
    3.9170   -0.1620   -1.6020 C   0  0  0  0  0  0
    4.9130   -0.5650   -2.1890 O   0  0  0  0  0  0
    3.7200    1.1610   -1.3330 O   0  0  0  0  0  0
    2.6910    1.5830   -0.3990 C   0  0  1  0  0  0
    2.6980    3.0860   -0.3010 C   0  0  0  0  0  0
    3.0120    1.2200    0.5880 H   0  0  0  0  0  0
    3.0140    4.0300   -1.3220 C   0  0  0  0  0  0
    3.2910    3.8200   -2.3460 H   0  0  0  0  0  0
    2.9090    5.2770   -0.7540 C   0  0  0  0  0  0
    3.0500    6.2830   -1.1220 H   0  0  0  0  0  0
    2.5590    5.1740    0.5530 O   0  0  0  0  0  0
    2.4410    3.8490    0.8230 C   0  0  0  0  0  0
    2.1740    3.6090    1.8420 H   0  0  0  0  0  0
   -1.4050   -2.1960   -5.2920 C   0  0  0  0  0  0
   -1.0500   -2.5860   -6.7140 C   0  0  0  0  0  0
   -1.1960   -1.7180   -7.3660 H   0  0  0  0  0  0
   -1.6960   -3.3880   -7.0720 H   0  0  0  0  0  0
   -0.0040   -2.8840   -6.7960 H   0  0  0  0  0  0
   -1.9370   -1.1020   -5.0880 O   0  0  0  0  0  0
    0.8750   -4.8420   -4.2940 C   0  0  0  0  0  0
    0.8690   -5.4200   -3.3660 H   0  0  0  0  0  0
    1.9240   -4.8290   -4.6190 H   0  0  0  0  0  0
    0.0670   -5.5540   -5.3430 C   0  0  0  0  0  0
    0.5740   -6.3270   -6.1480 O   0  0  0  0  0  0
   -1.2680   -5.3060   -5.3410 O   0  0  0  0  0  0
   -1.8950   -4.5180   -4.2940 C   0  0  0  0  0  0
   -1.9800   -5.4170   -3.0380 C   0  0  0  0  0  0
   -1.0350   -5.4830   -2.4950 H   0  0  0  0  0  0
   -2.2510   -6.4430   -3.3160 H   0  0  0  0  0  0
   -2.7340   -5.0580   -2.3280 H   0  0  0  0  0  0
   -3.3560   -4.2840   -4.7330 C   0  0  0  0  0  0
   -3.4300   -3.8360   -5.7270 H   0  0  0  0  0  0
   -3.8920   -3.6470   -4.0220 H   0  0  0  0  0  0
   -3.8920   -5.2380   -4.8080 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  1 34  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 13  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 20  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 17 21  1  0  0  0
 17 44  1  0  0  0
 17 56  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 50  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
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 35 37  1  0  0  0
 35 42  2  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 49  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 53 54  2  0  0  0
 53 55  1  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
 56 61  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
M  END
> <s_m_entry_id>
930

> <s_m_entry_name>
CamMedNP_druglike.941

> <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>
4

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   470.518

> <r_qp_dipole>
     8.105

> <r_qp_SASA>
   644.007

> <r_qp_FOSA>
   329.999

> <r_qp_FISA>
   140.216

> <r_qp_PISA>
   173.792

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1292.765

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
    12.200

> <r_qp_dip^2/V>
   0.0508160

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8911570

> <r_qp_QPpolrz>
    46.600

> <r_qp_QPlogPC16>
    12.451

> <r_qp_QPlogPoct>
    23.123

> <r_qp_QPlogPw>
    15.201

> <r_qp_QPlogPo/w>
     1.021

> <r_qp_QPlogS>
    -1.870

> <r_qp_CIQPlogS>
    -3.948

> <r_qp_QPlogHERG>
    -4.122

> <r_qp_QPPCaco>
   463.695

> <r_qp_QPlogBB>
    -0.674

> <r_qp_QPPMDCK>
   215.569

> <r_qp_QPlogKp>
    -3.395

> <r_qp_IP(eV)>
     9.584

> <r_qp_EA(eV)>
    -0.127

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.935

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.643

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   118.351

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
3

> <i_qp_#in56>
22

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
2.551047

$$$$
PTA_UDS_246_1
                    3D
 Structure written by MMmdl.
 51 56  0  0  1  0            999 V2000
    2.0060    1.1630    0.0250 C   0  0  1  0  0  0
    2.0570    1.1710    1.1270 H   0  0  0  0  0  0
    0.9460    2.2330   -0.3490 C   0  0  1  0  0  0
   -0.4590    1.7210    0.0440 C   0  0  1  0  0  0
   -0.8440    0.4900   -0.7530 C   0  0  0  0  0  0
    0.0690   -0.5310   -0.0700 C   0  0  1  0  0  0
   -0.2560   -1.5580   -0.2620 H   0  0  0  0  0  0
    1.5780   -0.3080   -0.3820 C   0  0  1  0  0  0
    0.9460    3.5210    0.4800 C   0  0  0  0  0  0
    1.1630    3.3130    1.5350 H   0  0  0  0  0  0
    1.6800    4.2640    0.1500 H   0  0  0  0  0  0
    1.0280    2.6650   -1.8400 C   0  0  0  0  0  0
    1.1380    1.8310   -2.5270 H   0  0  0  0  0  0
    1.8780    3.3340   -2.0120 H   0  0  0  0  0  0
    0.1330    3.2040   -2.1700 H   0  0  0  0  0  0
   -0.7000    0.5740   -1.8320 H   0  0  0  0  0  0
   -1.9020    0.2480   -0.5870 H   0  0  0  0  0  0
    1.9630   -0.6990   -1.8410 C   0  0  1  0  0  0
    1.4140   -0.1060   -2.5760 H   0  0  0  0  0  0
    3.4650   -0.4440   -2.0750 C   0  0  0  0  0  0
    4.0890    0.0740   -0.7780 C   0  0  1  0  0  0
    5.1740    0.1730   -0.8850 H   0  0  0  0  0  0
    3.4570    1.4190   -0.4070 C   0  0  0  0  0  0
    3.6000    0.2920   -2.8770 H   0  0  0  0  0  0
    3.9870   -1.3540   -2.3930 H   0  0  0  0  0  0
    3.5460    2.1200   -1.2400 H   0  0  0  0  0  0
    4.0010    1.8610    0.4370 H   0  0  0  0  0  0
    2.4950   -1.1840    0.4820 C   0  0  0  0  0  0
    3.8190   -0.8880    0.2690 O   0  0  0  0  0  0
    2.1240   -2.0490    1.2600 O   0  0  0  0  0  0
    1.6150   -2.1540   -2.1560 C   0  0  0  0  0  0
    2.3220   -3.1160   -1.8960 O   0  0  0  0  0  0
    0.3880   -2.2160   -2.7460 O   0  0  0  0  0  0
   -0.0450   -3.5400   -3.0690 C   0  0  0  0  0  0
   -1.0290   -3.4690   -3.5390 H   0  0  0  0  0  0
   -0.1360   -4.1440   -2.1610 H   0  0  0  0  0  0
    0.6470   -4.0060   -3.7780 H   0  0  0  0  0  0
   -0.4980    1.0800    1.4470 C   0  0  0  0  0  0
   -0.1730   -0.2460    1.3200 O   0  0  0  0  0  0
   -0.7480    1.6190    2.5110 O   0  0  0  0  0  0
   -0.5050    4.0230    0.2980 C   0  0  2  0  0  0
   -0.5600    4.6780   -0.5810 H   0  0  0  0  0  0
   -1.0280    4.7930    1.4620 C   0  0  0  0  0  0
   -1.3120    2.8510   -0.0330 O   0  0  0  0  0  0
   -2.1460    4.4900    2.2910 C   0  0  0  0  0  0
   -2.7980    3.6300    2.2200 H   0  0  0  0  0  0
   -2.2360    5.5000    3.2190 C   0  0  0  0  0  0
   -2.9040    5.7040    4.0430 H   0  0  0  0  0  0
   -1.2530    6.4140    3.0190 O   0  0  0  0  0  0
   -0.5280    5.9830    1.9570 C   0  0  0  0  0  0
    0.3010    6.6170    1.6750 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  8  1  0  0  0
  1 23  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 39  1  0  0  0
  8 18  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 41  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 31  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 29  1  0  0  0
 23 26  1  0  0  0
 23 27  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 43 45  1  0  0  0
 43 50  2  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
M  END
> <s_m_entry_id>
931

> <s_m_entry_name>
CamMedNP_druglike.942

> <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>
   402.400

> <r_qp_dipole>
    10.260

> <r_qp_SASA>
   526.085

> <r_qp_FOSA>
   300.761

> <r_qp_FISA>
   104.057

> <r_qp_PISA>
   121.266

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1038.369

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     9.250

> <r_qp_dip^2/V>
   0.1013690

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9426360

> <r_qp_QPpolrz>
    35.918

> <r_qp_QPlogPC16>
     9.863

> <r_qp_QPlogPoct>
    18.255

> <r_qp_QPlogPw>
    11.408

> <r_qp_QPlogPo/w>
     0.986

> <r_qp_QPlogS>
    -1.180

> <r_qp_CIQPlogS>
    -3.869

> <r_qp_QPlogHERG>
    -3.039

> <r_qp_QPPCaco>
  1021.244

> <r_qp_QPlogBB>
    -0.278

> <r_qp_QPPMDCK>
   506.078

> <r_qp_QPlogKp>
    -2.914

> <r_qp_IP(eV)>
     9.246

> <r_qp_EA(eV)>
    -0.367

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.884

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.580

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.292

> <i_qp_#NandO>
8

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
32.373104

$$$$
AN_UY_076_1
                    3D
 Structure written by MMmdl.
 50 54  0  0  1  0            999 V2000
    0.6780    0.7000    0.3530 C   0  0  0  0  0  0
   -0.4570    1.4220    0.7410 C   0  0  0  0  0  0
   -0.4240    2.0830    1.6040 H   0  0  0  0  0  0
   -1.6440    1.3000    0.0160 C   0  0  0  0  0  0
   -2.5240    1.8640    0.3150 H   0  0  0  0  0  0
   -1.7000    0.4570   -1.0940 C   0  0  0  0  0  0
   -2.6240    0.3630   -1.6590 H   0  0  0  0  0  0
   -0.5690   -0.2660   -1.4800 C   0  0  0  0  0  0
   -0.6240   -0.9210   -2.3470 H   0  0  0  0  0  0
    0.6220   -0.1410   -0.7550 C   0  0  0  0  0  0
    1.8100   -0.8990   -1.1740 C   0  0  0  0  0  0
    1.7540   -1.6690   -2.1250 O   0  0  0  0  0  0
    3.0710   -0.7240   -0.4360 C   0  0  0  0  0  0
    3.1270    0.1100    0.6750 C   0  0  0  0  0  0
    1.9270    0.8410    1.1180 C   0  0  0  0  0  0
    1.9680    1.5630    2.1070 O   0  0  0  0  0  0
    4.2170   -1.4020   -0.8590 C   0  0  0  0  0  0
    4.1840   -2.0520   -1.7310 H   0  0  0  0  0  0
    5.4190   -1.2520   -0.1590 C   0  0  0  0  0  0
    6.5070   -1.9130   -0.6780 O   0  0  0  0  0  0
    7.1580   -2.8810    0.0810 C   0  0  0  0  0  0
    5.5030   -0.3840    0.9410 C   0  0  0  0  0  0
    6.7880   -0.1420    1.6790 C   0  0  0  0  0  0
    7.0030   -0.9760    2.3540 H   0  0  0  0  0  0
    6.7350    0.7740    2.2780 H   0  0  0  0  0  0
    7.6200   -0.0130    0.9790 H   0  0  0  0  0  0
    4.3360    0.2750    1.3640 C   0  0  0  0  0  0
    4.3750    0.9380    2.2280 H   0  0  0  0  0  0
    6.5560   -3.8570    0.7800 C   0  0  0  0  0  0
    5.1570   -3.9800    0.8370 O   0  0  0  0  0  0
    7.3370   -4.9190    1.4640 C   0  0  0  0  0  0
    6.7860   -5.8960    1.9600 O   0  0  0  0  0  0
    8.7940   -4.7830    1.5140 C   0  0  0  0  0  0
    9.4260   -3.7760    0.7980 C   0  0  0  0  0  0
    8.6410   -2.8330   -0.0080 C   0  0  0  0  0  0
    9.2120   -2.0160   -0.7210 O   0  0  0  0  0  0
    9.5500   -5.6850    2.2720 C   0  0  0  0  0  0
    9.0640   -6.4810    2.8340 H   0  0  0  0  0  0
   10.9390   -5.5680    2.3130 C   0  0  0  0  0  0
   11.5260   -6.2680    2.9030 H   0  0  0  0  0  0
   11.5750   -4.5570    1.5940 C   0  0  0  0  0  0
   12.6580   -4.4660    1.6240 H   0  0  0  0  0  0
   10.8200   -3.6610    0.8350 C   0  0  0  0  0  0
   11.3290   -2.8780    0.2750 H   0  0  0  0  0  0
    4.6800   -3.7430    2.1040 C   0  0  0  0  0  0
    3.2120   -4.0470    2.1460 C   0  0  0  0  0  0
    2.8480   -3.9320    3.1710 H   0  0  0  0  0  0
    3.0380   -5.0800    1.8330 H   0  0  0  0  0  0
    2.6700   -3.3530    1.5000 H   0  0  0  0  0  0
    5.3200   -3.3170    3.0570 O   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 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 22  1  0  0  0
 20 21  1  0  0  0
 21 29  2  0  0  0
 21 35  1  0  0  0
 22 23  1  0  0  0
 22 27  2  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
 29 30  1  0  0  0
 29 31  1  0  0  0
 30 45  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 34 43  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 50  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
M  END
> <s_m_entry_id>
932

> <s_m_entry_name>
CamMedNP_druglike.943

> <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>
-2

> <r_qp_mol_MW>
   452.419

> <r_qp_dipole>
     1.434

> <r_qp_SASA>
   674.706

> <r_qp_FOSA>
   123.283

> <r_qp_FISA>
   172.178

> <r_qp_PISA>
   379.246

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1256.739

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
    11.000

> <r_qp_dip^2/V>
   0.0016350

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8347320

> <r_qp_QPpolrz>
    45.836

> <r_qp_QPlogPC16>
    13.772

> <r_qp_QPlogPoct>
    21.728

> <r_qp_QPlogPw>
    15.267

> <r_qp_QPlogPo/w>
     1.390

> <r_qp_QPlogS>
    -2.755

> <r_qp_CIQPlogS>
    -5.017

> <r_qp_QPlogHERG>
    -6.015

> <r_qp_QPPCaco>
   230.749

> <r_qp_QPlogBB>
    -1.265

> <r_qp_QPPMDCK>
   101.386

> <r_qp_QPlogKp>
    -3.069

> <r_qp_IP(eV)>
    10.025

> <r_qp_EA(eV)>
     1.812

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.804

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.377

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   141.902

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
0

> <i_qp_#in56>
24

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.679083

$$$$
JFA_UY_028_1
                    3D
 Structure written by MMmdl.
 58 59  0  0  1  0            999 V2000
    1.5220    0.7780   -0.4780 C   0  0  0  0  0  0
    2.6960    0.7850    0.4700 C   0  0  0  0  0  0
    2.7250    1.7540    0.9860 H   0  0  0  0  0  0
    3.6310    0.7250   -0.1020 H   0  0  0  0  0  0
    0.3140    1.3940   -0.1120 C   0  0  0  0  0  0
    0.2190    1.8850    0.8540 H   0  0  0  0  0  0
   -0.7780    1.3840   -0.9800 C   0  0  0  0  0  0
   -1.7100    1.8580   -0.6930 H   0  0  0  0  0  0
   -0.6520    0.7620   -2.2210 C   0  0  0  0  0  0
   -1.7500    0.7080   -3.0810 O   0  0  0  0  0  0
    0.5270    0.1230   -2.5960 C   0  0  0  0  0  0
    0.6020   -0.3770   -3.5560 H   0  0  0  0  0  0
    1.6160    0.1360   -1.7230 C   0  0  0  0  0  0
    2.5390   -0.3580   -2.0190 H   0  0  0  0  0  0
    2.6210   -0.3660    1.4810 C   0  0  0  0  0  0
    1.6720   -0.3250    2.0280 H   0  0  0  0  0  0
    2.6090   -1.3220    0.9400 H   0  0  0  0  0  0
    3.7740   -0.3300    2.4620 C   0  0  0  0  0  0
    3.8580    0.8340    3.2440 O   0  0  0  0  0  0
    4.6700   -1.3210    2.5470 C   0  0  0  0  0  0
    4.5410   -2.2080    1.9310 H   0  0  0  0  0  0
    5.8720   -1.4030    3.4120 C   0  0  0  0  0  0
    6.4210   -0.1590    4.0880 C   0  0  0  0  0  0
    7.8320   -0.3960    4.6280 C   0  0  0  0  0  0
    8.4290    0.8430    5.2530 C   0  0  0  0  0  0
    8.4900   -0.7500    3.8230 H   0  0  0  0  0  0
    7.8250   -1.2030    5.3730 H   0  0  0  0  0  0
    5.7520    0.1120    4.9120 H   0  0  0  0  0  0
    6.4470    0.6590    3.3600 H   0  0  0  0  0  0
    6.4080   -2.5020    3.5380 O   0  0  0  0  0  0
    9.2570    1.6910    4.5010 C   0  0  0  0  0  0
    9.4680    1.4680    3.4570 H   0  0  0  0  0  0
    9.8440    2.8160    5.0860 C   0  0  0  0  0  0
   10.5060    3.4440    4.4970 H   0  0  0  0  0  0
    9.5830    3.1060    6.4240 C   0  0  0  0  0  0
   10.2160    4.1650    7.1030 O   0  0  0  0  0  0
    8.7580    2.2800    7.1850 C   0  0  0  0  0  0
    8.5790    2.5000    8.2340 H   0  0  0  0  0  0
    8.1750    1.1550    6.5970 C   0  0  0  0  0  0
    7.5390    0.5100    7.1990 H   0  0  0  0  0  0
    2.9270    0.9040    4.2530 C   0  0  0  0  0  0
    3.0760    2.2150    4.9660 C   0  0  0  0  0  0
    2.3150    2.2900    5.7480 H   0  0  0  0  0  0
    2.9320    3.0380    4.2620 H   0  0  0  0  0  0
    4.0630    2.2740    5.4310 H   0  0  0  0  0  0
    2.1070    0.0480    4.5580 O   0  0  0  0  0  0
   10.2480    5.4290    6.5160 C   0  0  0  0  0  0
   11.0260    6.3520    7.4070 C   0  0  0  0  0  0
   11.0900    7.3380    6.9380 H   0  0  0  0  0  0
   12.0390    5.9670    7.5440 H   0  0  0  0  0  0
   10.5170    6.4530    8.3690 H   0  0  0  0  0  0
    9.7240    5.7640    5.4630 O   0  0  0  0  0  0
   -1.8960    1.8570   -3.8490 C   0  0  0  0  0  0
   -3.1020    1.6960   -4.7260 C   0  0  0  0  0  0
   -3.2290    2.5960   -5.3350 H   0  0  0  0  0  0
   -3.9940    1.5640   -4.1100 H   0  0  0  0  0  0
   -2.9640    0.8410   -5.3930 H   0  0  0  0  0  0
   -1.1820    2.8500   -3.8390 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  2  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 15  1  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 10  1  0  0  0
  9 11  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 30  2  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 25 31  2  0  0  0
 25 39  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 36 47  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 46  2  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 47 48  1  0  0  0
 47 52  2  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 53 54  1  0  0  0
 53 58  2  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
933

> <s_m_entry_name>
CamMedNP_druglike.944

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
10

> <i_qp_#rtvFG>
4

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   438.476

> <r_qp_dipole>
     3.116

> <r_qp_SASA>
   818.126

> <r_qp_FOSA>
   376.572

> <r_qp_FISA>
   170.716

> <r_qp_PISA>
   270.838

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1459.897

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     9.500

> <r_qp_dip^2/V>
   0.0066520

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7607230

> <r_qp_QPpolrz>
    48.437

> <r_qp_QPlogPC16>
    15.155

> <r_qp_QPlogPoct>
    21.206

> <r_qp_QPlogPw>
    11.843

> <r_qp_QPlogPo/w>
     3.329

> <r_qp_QPlogS>
    -5.118

> <r_qp_CIQPlogS>
    -4.698

> <r_qp_QPlogHERG>
    -6.695

> <r_qp_QPPCaco>
   238.232

> <r_qp_QPlogBB>
    -2.006

> <r_qp_QPPMDCK>
   104.945

> <r_qp_QPlogKp>
    -2.752

> <r_qp_IP(eV)>
     9.521

> <r_qp_EA(eV)>
     0.518

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.110

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.979

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   134.753

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.005914

$$$$
JW_UY_051B
                    3D
 Structure written by MMmdl.
 70 74  0  0  1  0            999 V2000
    1.6940    0.1880   -0.7870 C   0  0  2  0  0  0
    1.4180   -0.0700   -1.8210 H   0  0  0  0  0  0
    0.6960    1.3410   -0.3830 C   0  0  2  0  0  0
    0.8170    1.7690    1.0990 C   0  0  0  0  0  0
    1.7170    2.3660    1.2790 H   0  0  0  0  0  0
    0.8810    0.9380    1.7980 H   0  0  0  0  0  0
   -0.0330    2.3960    1.3900 H   0  0  0  0  0  0
   -0.7430    0.7480   -0.6920 C   0  0  2  0  0  0
   -1.2770    0.9900   -2.1240 C   0  0  2  0  0  0
   -0.6460    1.5250   -2.8210 H   0  0  0  0  0  0
   -1.7610    1.7030   -0.9700 O   0  0  0  0  0  0
   -1.1630   -0.5120    0.1190 C   0  0  1  0  0  0
   -2.5080   -1.1740   -0.2620 C   0  0  0  0  0  0
   -3.3250   -0.4540   -0.3470 H   0  0  0  0  0  0
   -2.8140   -1.9090    0.4940 H   0  0  0  0  0  0
   -2.4480   -1.7310   -1.2010 H   0  0  0  0  0  0
   -0.0680   -1.5830   -0.1810 C   0  0  0  0  0  0
   -0.1580   -1.9070   -1.2280 H   0  0  0  0  0  0
   -0.2280   -2.4830    0.4270 H   0  0  0  0  0  0
    1.3760   -1.1010    0.0200 C   0  0  0  0  0  0
    2.0280   -1.9240   -0.2860 H   0  0  0  0  0  0
    1.5720   -0.9560    1.0860 H   0  0  0  0  0  0
    3.2460    0.5600   -0.8630 C   0  0  2  0  0  0
    3.9570   -0.4930   -1.7750 C   0  0  0  0  0  0
    3.8140   -0.2810   -3.2680 C   0  0  0  0  0  0
    2.8200    0.0440   -3.5800 H   0  0  0  0  0  0
    3.9560   -1.2570   -3.7530 H   0  0  0  0  0  0
    3.5650   -1.4910   -1.5540 H   0  0  0  0  0  0
    5.0170   -0.5830   -1.5240 H   0  0  0  0  0  0
    3.8940    0.4030    0.5400 C   0  0  0  0  0  0
    3.8510   -0.6320    0.8940 H   0  0  0  0  0  0
    3.4150    1.0310    1.2930 H   0  0  0  0  0  0
    4.9530    0.6740    0.5350 H   0  0  0  0  0  0
    3.4510    2.0480   -1.3700 C   0  0  2  0  0  0
    3.4960    2.6630   -0.4580 H   0  0  0  0  0  0
    2.1920    2.5350   -2.1300 C   0  0  0  0  0  0
    1.9450    1.8860   -2.9740 H   0  0  0  0  0  0
    2.3360    3.5300   -2.5580 H   0  0  0  0  0  0
    1.0050    2.6510   -1.1810 C   0  0  0  0  0  0
    0.1470    3.0470   -1.7310 H   0  0  0  0  0  0
    1.2350    3.4760   -0.4910 H   0  0  0  0  0  0
   -2.2930    0.2050   -2.8460 C   0  0  0  0  0  0
   -3.4850    0.4760   -2.8320 O   0  0  0  0  0  0
   -1.7050   -0.8020   -3.5470 O   0  0  0  0  0  0
   -2.6130   -1.5870   -4.3230 C   0  0  0  0  0  0
   -2.0390   -2.3680   -4.8280 H   0  0  0  0  0  0
   -3.1000   -0.9670   -5.0820 H   0  0  0  0  0  0
   -3.3560   -2.0650   -3.6770 H   0  0  0  0  0  0
   -1.2860   -0.2970    1.6540 C   0  0  0  0  0  0
   -2.2100    0.6810    2.2350 C   0  0  0  0  0  0
   -0.6210   -0.9970    2.4240 O   0  0  0  0  0  0
   -3.2310    1.5010    1.6770 C   0  0  0  0  0  0
   -3.5570    1.5730    0.6500 H   0  0  0  0  0  0
   -3.7770    2.2240    2.7130 C   0  0  0  0  0  0
   -4.5640    2.9620    2.7780 H   0  0  0  0  0  0
   -3.1730    1.9040    3.8820 O   0  0  0  0  0  0
   -2.2350    0.9710    3.5890 C   0  0  0  0  0  0
   -1.6640    0.6080    4.4330 H   0  0  0  0  0  0
    4.8550    0.6220   -3.8630 C   0  0  0  0  0  0
    4.7960    1.9230   -3.5160 O   0  0  0  0  0  0
    4.7710    2.4100   -2.1490 C   0  0  0  0  0  0
    4.8670    3.9530   -2.3230 C   0  0  0  0  0  0
    5.8420    4.2400   -2.7370 H   0  0  0  0  0  0
    4.7380    4.4780   -1.3710 H   0  0  0  0  0  0
    4.1420    4.3360   -3.0470 H   0  0  0  0  0  0
    6.0820    2.0270   -1.4370 C   0  0  0  0  0  0
    6.2530    0.9550   -1.3790 H   0  0  0  0  0  0
    6.1230    2.4460   -0.4260 H   0  0  0  0  0  0
    6.9480    2.4080   -1.9920 H   0  0  0  0  0  0
    5.6300    0.2300   -4.7310 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 20  1  0  0  0
  1 23  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 39  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 11  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 42  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 49  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  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 30  1  0  0  0
 23 34  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 59  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 61  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 42 43  2  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 50 52  1  0  0  0
 50 57  2  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 56 57  1  0  0  0
 57 58  1  0  0  0
 59 60  1  0  0  0
 59 70  2  0  0  0
 60 61  1  0  0  0
 61 62  1  0  0  0
 61 66  1  0  0  0
 62 63  1  0  0  0
 62 64  1  0  0  0
 62 65  1  0  0  0
 66 67  1  0  0  0
 66 68  1  0  0  0
 66 69  1  0  0  0
M  END
> <s_m_entry_id>
934

> <s_m_entry_name>
CamMedNP_druglike.945

> <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>
4

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   472.577

> <r_qp_dipole>
     2.285

> <r_qp_SASA>
   627.787

> <r_qp_FOSA>
   404.513

> <r_qp_FISA>
   113.184

> <r_qp_PISA>
   110.090

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1306.029

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     9.500

> <r_qp_dip^2/V>
   0.0039990

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9204240

> <r_qp_QPpolrz>
    45.238

> <r_qp_QPlogPC16>
    11.987

> <r_qp_QPlogPoct>
    20.351

> <r_qp_QPlogPw>
    11.444

> <r_qp_QPlogPo/w>
     2.535

> <r_qp_QPlogS>
    -2.651

> <r_qp_CIQPlogS>
    -4.635

> <r_qp_QPlogHERG>
    -3.345

> <r_qp_QPPCaco>
   836.717

> <r_qp_QPlogBB>
    -0.508

> <r_qp_QPPMDCK>
   408.006

> <r_qp_QPlogKp>
    -2.930

> <r_qp_IP(eV)>
     9.624

> <r_qp_EA(eV)>
     0.189

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.259

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.095

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.652

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
3

> <i_qp_#in56>
14

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
1.240708

$$$$
PTA_UDS_325_1
                    3D
 Structure written by MMmdl.
 63 68  0  0  1  0            999 V2000
    1.1850    0.9130   -0.8250 C   0  0  1  0  0  0
    0.8490    1.2190   -2.3050 C   0  0  0  0  0  0
    1.6260    0.8510   -2.9830 H   0  0  0  0  0  0
    0.7290    2.2920   -2.4800 H   0  0  0  0  0  0
   -0.0950    0.7670   -2.6140 H   0  0  0  0  0  0
   -0.0010    1.3320    0.0770 C   0  0  0  0  0  0
   -0.3140    2.3540   -0.1680 H   0  0  0  0  0  0
    0.2940    1.3310    1.1340 H   0  0  0  0  0  0
   -1.1940    0.4350   -0.0690 C   0  0  0  0  0  0
   -2.1710    0.8660    0.1400 H   0  0  0  0  0  0
   -1.1020   -0.8530   -0.4310 C   0  0  0  0  0  0
   -2.0230   -1.4250   -0.5000 H   0  0  0  0  0  0
    0.2210   -1.5800   -0.6660 C   0  0  2  0  0  0
    0.2410   -2.4060   -2.0020 C   0  0  1  0  0  0
    1.2180   -2.9000   -2.0490 H   0  0  0  0  0  0
   -0.8130   -3.5090   -2.1960 C   0  0  0  0  0  0
   -0.9290   -3.6210   -3.7280 C   0  0  2  0  0  0
   -1.7740   -3.2280   -1.7590 H   0  0  0  0  0  0
   -0.4970   -4.4390   -1.7100 H   0  0  0  0  0  0
    0.3110   -4.3670   -4.2620 C   0  0  0  0  0  0
    1.2620   -4.2670   -3.7460 H   0  0  0  0  0  0
    0.3190   -2.5960    0.5070 C   0  0  0  0  0  0
    1.2110   -3.2260    0.4170 H   0  0  0  0  0  0
   -0.5490   -3.2650    0.5460 H   0  0  0  0  0  0
    0.3730   -2.0860    1.4770 H   0  0  0  0  0  0
    1.4380   -0.5970   -0.6380 C   0  0  2  0  0  0
    2.3820   -0.8840    0.4230 O   0  0  0  0  0  0
    2.8540   -1.0700   -0.9130 C   0  0  2  0  0  0
    3.0330   -2.0920   -1.2190 H   0  0  0  0  0  0
    3.8860   -0.1100   -1.3630 C   0  0  0  0  0  0
    4.9130   -0.5160   -1.8920 O   0  0  0  0  0  0
    3.6180    1.2180   -1.2160 O   0  0  0  0  0  0
    2.4960    1.6710   -0.4110 C   0  0  1  0  0  0
    2.4140    3.1740   -0.4800 C   0  0  0  0  0  0
    2.7560    1.4390    0.6310 H   0  0  0  0  0  0
    2.7520    4.0200   -1.5780 C   0  0  0  0  0  0
    3.1150    3.7170   -2.5510 H   0  0  0  0  0  0
    2.5280    5.3110   -1.1650 C   0  0  0  0  0  0
    2.6340    6.2780   -1.6360 H   0  0  0  0  0  0
    2.0870    5.3270    0.1170 O   0  0  0  0  0  0
    2.0310    4.0360    0.5300 C   0  0  0  0  0  0
    1.7040    3.8920    1.5510 H   0  0  0  0  0  0
   -0.8100   -2.0980   -4.0920 C   0  0  1  0  0  0
   -2.2770   -1.1020   -3.7570 Cl  0  0  0  0  0  0
    0.1940   -1.5820   -3.1820 O   0  0  0  0  0  0
   -0.3780   -1.7690   -5.5200 C   0  0  0  0  0  0
    0.6150   -2.1690   -5.7480 H   0  0  0  0  0  0
   -0.2820   -0.6840   -5.6600 H   0  0  0  0  0  0
   -1.0910   -2.1470   -6.2580 H   0  0  0  0  0  0
    0.2900   -5.1170   -5.3680 C   0  0  0  0  0  0
    1.1790   -5.6100   -5.7440 H   0  0  0  0  0  0
   -0.9230   -5.2470   -6.1820 C   0  0  0  0  0  0
   -0.8860   -5.7480   -7.2970 O   0  0  0  0  0  0
   -2.0610   -4.7420   -5.6340 O   0  0  0  0  0  0
   -2.1590   -4.4800   -4.2020 C   0  0  0  0  0  0
   -2.2320   -5.8550   -3.4800 C   0  0  0  0  0  0
   -1.2950   -6.4160   -3.5320 H   0  0  0  0  0  0
   -2.9860   -6.4980   -3.9500 H   0  0  0  0  0  0
   -2.4950   -5.7400   -2.4230 H   0  0  0  0  0  0
   -3.5530   -3.8600   -4.0330 C   0  0  0  0  0  0
   -3.7320   -3.0630   -4.7610 H   0  0  0  0  0  0
   -3.7310   -3.4990   -3.0160 H   0  0  0  0  0  0
   -4.3340   -4.5990   -4.2540 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 33  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 13  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 45  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 17 20  1  0  0  0
 17 43  1  0  0  0
 17 55  1  0  0  0
 20 21  1  0  0  0
 20 50  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 34 36  1  0  0  0
 34 41  2  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 52 53  2  0  0  0
 52 54  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
 55 60  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
M  END
> <s_m_entry_id>
935

> <s_m_entry_name>
CamMedNP_druglike.946

> <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>
5

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   488.964

> <r_qp_dipole>
     6.770

> <r_qp_SASA>
   635.720

> <r_qp_FOSA>
   281.463

> <r_qp_FISA>
   118.247

> <r_qp_PISA>
   210.128

> <r_qp_WPSA>
    25.882

> <r_qp_volume>
  1295.630

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     9.250

> <r_qp_dip^2/V>
   0.0353780

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9041070

> <r_qp_QPpolrz>
    47.704

> <r_qp_QPlogPC16>
    12.784

> <r_qp_QPlogPoct>
    21.864

> <r_qp_QPlogPw>
    12.603

> <r_qp_QPlogPo/w>
     2.769

> <r_qp_QPlogS>
    -3.534

> <r_qp_CIQPlogS>
    -5.832

> <r_qp_QPlogHERG>
    -4.086

> <r_qp_QPPCaco>
   749.149

> <r_qp_QPlogBB>
    -0.337

> <r_qp_QPPMDCK>
   501.831

> <r_qp_QPlogKp>
    -2.959

> <r_qp_IP(eV)>
     9.553

> <r_qp_EA(eV)>
     0.645

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.095

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.611

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.065

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
3

> <i_qp_#in56>
23

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.157433

$$$$
BNG_UY_163
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    1.3060    0.7540    0.0970 C   0  0  0  0  0  0
    0.0720    1.3420    0.4180 C   0  0  0  0  0  0
   -0.0320    2.7050    0.7070 O   0  0  0  0  0  0
   -1.0920    0.5760    0.5380 C   0  0  0  0  0  0
   -2.0350    1.0460    0.8060 H   0  0  0  0  0  0
   -1.0390   -0.7940    0.3000 C   0  0  0  0  0  0
   -1.9400   -1.3970    0.3790 H   0  0  0  0  0  0
    0.1760   -1.3900   -0.0360 C   0  0  0  0  0  0
    0.2100   -2.4630   -0.2160 H   0  0  0  0  0  0
    1.3420   -0.6160   -0.1290 C   0  0  0  0  0  0
    2.6080   -1.2760   -0.4600 C   0  0  0  0  0  0
    2.6210   -2.4620   -0.7690 O   0  0  0  0  0  0
    3.8660   -0.5120   -0.3930 C   0  0  0  0  0  0
    3.8660    0.8670   -0.1440 C   0  0  0  0  0  0
    2.5490    1.5460   -0.0180 C   0  0  0  0  0  0
    2.4740    2.7670   -0.0350 O   0  0  0  0  0  0
    5.0640   -1.2220   -0.5740 C   0  0  0  0  0  0
    5.0100   -2.2900   -0.7690 H   0  0  0  0  0  0
    6.2890   -0.5690   -0.4980 C   0  0  0  0  0  0
    7.5080   -1.1720   -0.6630 O   0  0  0  0  0  0
    7.5220   -2.5600   -0.9760 C   0  0  0  0  0  0
    8.5670   -2.8640   -1.0930 H   0  0  0  0  0  0
    7.0110   -2.7570   -1.9240 H   0  0  0  0  0  0
    7.0930   -3.1520   -0.1620 H   0  0  0  0  0  0
    6.2950    0.8070   -0.2240 C   0  0  0  0  0  0
    5.1020    1.5540   -0.0400 C   0  0  0  0  0  0
    5.2020    3.0430    0.2540 C   0  0  0  0  0  0
    5.1570    3.8940   -1.0180 C   0  0  0  0  0  0
    5.1800    5.3790   -0.6920 C   0  0  0  0  0  0
    5.1560    5.9700   -1.6130 H   0  0  0  0  0  0
    6.0870    5.6450   -0.1410 H   0  0  0  0  0  0
    4.3130    5.6600   -0.0860 H   0  0  0  0  0  0
    4.2600    3.6720   -1.6070 H   0  0  0  0  0  0
    6.0120    3.6570   -1.6620 H   0  0  0  0  0  0
    6.1300    3.2610    0.7980 H   0  0  0  0  0  0
    4.4300    3.3440    0.9710 H   0  0  0  0  0  0
    7.5980    1.4660   -0.1400 C   0  0  0  0  0  0
    8.0480    1.3300    1.1320 O   0  0  0  0  0  0
    8.1320    2.0520   -1.0680 O   0  0  0  0  0  0
    9.3190    1.9380    1.3640 C   0  0  0  0  0  0
    9.5950    1.7620    2.4070 H   0  0  0  0  0  0
    9.2620    3.0190    1.1970 H   0  0  0  0  0  0
   10.0820    1.4880    0.7210 H   0  0  0  0  0  0
   -0.3120    3.4660   -0.4220 C   0  0  0  0  0  0
   -0.2360    4.9190   -0.0590 C   0  0  0  0  0  0
   -0.3460    5.5240   -0.9630 H   0  0  0  0  0  0
    0.7380    5.1420    0.3840 H   0  0  0  0  0  0
   -1.0410    5.1680    0.6360 H   0  0  0  0  0  0
   -0.6180    3.0480   -1.5320 O   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
  3 44  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 26  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  2  0  0  0
 25 37  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 34  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 49  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
936

> <s_m_entry_name>
CamMedNP_druglike.947

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   396.396

> <r_qp_dipole>
     4.889

> <r_qp_SASA>
   661.391

> <r_qp_FOSA>
   378.638

> <r_qp_FISA>
   130.377

> <r_qp_PISA>
   152.375

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1195.008

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     9.250

> <r_qp_dip^2/V>
   0.0199980

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8234190

> <r_qp_QPpolrz>
    39.915

> <r_qp_QPlogPC16>
    11.312

> <r_qp_QPlogPoct>
    18.252

> <r_qp_QPlogPw>
    11.242

> <r_qp_QPlogPo/w>
     1.863

> <r_qp_QPlogS>
    -3.093

> <r_qp_CIQPlogS>
    -4.040

> <r_qp_QPlogHERG>
    -5.116

> <r_qp_QPPCaco>
   574.819

> <r_qp_QPlogBB>
    -1.020

> <r_qp_QPPMDCK>
   271.914

> <r_qp_QPlogKp>
    -2.906

> <r_qp_IP(eV)>
     9.750

> <r_qp_EA(eV)>
     1.592

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.600

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.242

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   115.784

> <i_qp_#NandO>
7

> <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>
29

> <r_qp_Jm>
0.397507

$$$$
PTA_UDS_323_1
                    3D
 Structure written by MMmdl.
 61 66  0  0  1  0            999 V2000
    1.0830    0.9700   -0.8380 C   0  0  1  0  0  0
    0.7210    1.2980   -2.3080 C   0  0  0  0  0  0
    1.5030    0.9710   -3.0020 H   0  0  0  0  0  0
    0.5660    2.3710   -2.4580 H   0  0  0  0  0  0
   -0.2120    0.8230   -2.6200 H   0  0  0  0  0  0
   -0.1110    1.3200    0.0820 C   0  0  0  0  0  0
   -0.4660    2.3340   -0.1360 H   0  0  0  0  0  0
    0.1920    1.3050    1.1370 H   0  0  0  0  0  0
   -1.2680    0.3800   -0.0770 C   0  0  0  0  0  0
   -2.2590    0.7660    0.1510 H   0  0  0  0  0  0
   -1.1270   -0.8950   -0.4680 C   0  0  0  0  0  0
   -2.0260   -1.5030   -0.5380 H   0  0  0  0  0  0
    0.2230   -1.5650   -0.7260 C   0  0  2  0  0  0
    0.2630   -2.3560   -2.0820 C   0  0  1  0  0  0
    1.2570   -2.8110   -2.1790 H   0  0  0  0  0  0
   -0.7740   -3.4600   -2.2920 C   0  0  0  0  0  0
   -0.7580   -3.6830   -3.8130 C   0  0  2  0  0  0
   -1.7620   -3.1270   -1.9640 H   0  0  0  0  0  0
   -0.5270   -4.3620   -1.7210 H   0  0  0  0  0  0
    0.3410   -4.6560   -4.2030 C   0  0  0  0  0  0
    1.2580   -4.6820   -3.6210 H   0  0  0  0  0  0
    0.3750   -2.6000    0.4230 C   0  0  0  0  0  0
    1.2880   -3.1950    0.3070 H   0  0  0  0  0  0
   -0.4680   -3.2990    0.4620 H   0  0  0  0  0  0
    0.4250   -2.1070    1.4020 H   0  0  0  0  0  0
    1.3990   -0.5330   -0.6900 C   0  0  2  0  0  0
    2.3670   -0.8060    0.3530 O   0  0  0  0  0  0
    2.8310   -0.9400   -0.9920 C   0  0  2  0  0  0
    3.0480   -1.9460   -1.3260 H   0  0  0  0  0  0
    3.8190    0.0730   -1.4270 C   0  0  0  0  0  0
    4.8510   -0.2770   -1.9830 O   0  0  0  0  0  0
    3.5000    1.3860   -1.2390 O   0  0  0  0  0  0
    2.3660    1.7710   -0.4170 C   0  0  1  0  0  0
    2.2220    3.2700   -0.4460 C   0  0  0  0  0  0
    2.6440    1.5240    0.6180 H   0  0  0  0  0  0
    2.5300    4.1600   -1.5180 C   0  0  0  0  0  0
    2.9090    3.9000   -2.4960 H   0  0  0  0  0  0
    2.2540    5.4290   -1.0680 C   0  0  0  0  0  0
    2.3250    6.4130   -1.5100 H   0  0  0  0  0  0
    1.8090    5.3910    0.2120 O   0  0  0  0  0  0
    1.8020    4.0870    0.5870 C   0  0  0  0  0  0
    1.4770    3.9000    1.6010 H   0  0  0  0  0  0
   -0.3600   -2.2820   -4.2540 C   0  0  0  0  0  0
    0.1020   -1.4880   -3.2110 O   0  0  0  0  0  0
   -0.4050   -1.7700   -5.4890 C   0  0  0  0  0  0
   -0.7510   -2.3430   -6.3410 H   0  0  0  0  0  0
    0.2360   -5.4600   -5.2640 C   0  0  0  0  0  0
    1.0370   -6.1310   -5.5520 H   0  0  0  0  0  0
   -0.9340   -5.4240   -6.1520 C   0  0  0  0  0  0
   -0.9270   -6.0190   -7.2210 O   0  0  0  0  0  0
   -1.9900   -4.6710   -5.7380 O   0  0  0  0  0  0
   -2.1220   -4.2470   -4.3470 C   0  0  0  0  0  0
   -2.6140   -5.4800   -3.5520 C   0  0  0  0  0  0
   -1.8600   -6.2730   -3.5090 H   0  0  0  0  0  0
   -3.4900   -5.9260   -4.0380 H   0  0  0  0  0  0
   -2.8910   -5.2210   -2.5260 H   0  0  0  0  0  0
   -3.2670   -3.2170   -4.3410 C   0  0  0  0  0  0
   -3.0680   -2.3810   -5.0190 H   0  0  0  0  0  0
   -3.4670   -2.8180   -3.3430 H   0  0  0  0  0  0
   -4.1940   -3.6720   -4.7120 H   0  0  0  0  0  0
   -0.0880   -0.7480   -5.6700 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 33  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 13  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 44  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 17 20  1  0  0  0
 17 43  1  0  0  0
 17 52  1  0  0  0
 20 21  1  0  0  0
 20 47  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 34 36  1  0  0  0
 34 41  2  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 61  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  2  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 60  1  0  0  0
M  END
> <s_m_entry_id>
937

> <s_m_entry_name>
CamMedNP_druglike.948

> <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>
4

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   452.503

> <r_qp_dipole>
     8.239

> <r_qp_SASA>
   636.228

> <r_qp_FOSA>
   270.610

> <r_qp_FISA>
   119.135

> <r_qp_PISA>
   246.483

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1266.916

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     9.250

> <r_qp_dip^2/V>
   0.0535760

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8899880

> <r_qp_QPpolrz>
    46.260

> <r_qp_QPlogPC16>
    12.594

> <r_qp_QPlogPoct>
    21.445

> <r_qp_QPlogPw>
    12.628

> <r_qp_QPlogPo/w>
     2.520

> <r_qp_QPlogS>
    -3.268

> <r_qp_CIQPlogS>
    -5.123

> <r_qp_QPlogHERG>
    -4.488

> <r_qp_QPPCaco>
   734.755

> <r_qp_QPlogBB>
    -0.500

> <r_qp_QPPMDCK>
   354.540

> <r_qp_QPlogKp>
    -2.751

> <r_qp_IP(eV)>
     9.580

> <r_qp_EA(eV)>
     0.504

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.221

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.998

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.514

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
3

> <i_qp_#in56>
23

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.433647

$$$$
PTA_UDS_329
                    3D
 Structure written by MMmdl.
 69 74  0  0  1  0            999 V2000
    1.3570    1.4640   -2.3680 C   0  0  1  0  0  0
    2.3240    1.0550   -3.5120 C   0  0  0  0  0  0
    2.1060    0.1070   -3.9950 H   0  0  0  0  0  0
    3.3560    0.9710   -3.1520 H   0  0  0  0  0  0
    2.3060    1.7930   -4.3220 H   0  0  0  0  0  0
   -0.0930    1.5690   -2.8480 C   0  0  0  0  0  0
   -0.1790    2.2790   -3.6790 H   0  0  0  0  0  0
   -0.7110    1.9810   -2.0390 H   0  0  0  0  0  0
   -0.7100    0.2120   -3.2680 C   0  0  0  0  0  0
   -0.7130    0.2080   -4.3630 H   0  0  0  0  0  0
   -1.7600    0.2160   -2.9620 H   0  0  0  0  0  0
    0.0150   -1.0740   -2.7490 C   0  0  1  0  0  0
    0.9150   -1.1530   -3.3610 H   0  0  0  0  0  0
    0.5480   -0.8640   -1.2820 C   0  0  2  0  0  0
    1.4540   -2.0570   -0.8890 C   0  0  2  0  0  0
    1.7570   -1.9460    0.1580 H   0  0  0  0  0  0
    2.6300   -2.0370   -1.7460 O   0  0  0  0  0  0
    0.7340   -3.3950   -1.0830 C   0  0  0  0  0  0
    0.2490   -3.6450   -2.5340 C   0  0  2  0  0  0
    1.1560   -3.5750   -3.1560 H   0  0  0  0  0  0
   -0.1020   -3.4660   -0.3820 H   0  0  0  0  0  0
    1.4300   -4.1940   -0.8070 H   0  0  0  0  0  0
   -0.6430   -0.7710   -0.2810 C   0  0  0  0  0  0
   -0.2900   -0.6750    0.7530 H   0  0  0  0  0  0
   -1.2780   -1.6500   -0.2680 H   0  0  0  0  0  0
   -1.2800    0.0940   -0.4910 H   0  0  0  0  0  0
    1.3680    0.4630   -1.2030 C   0  0  1  0  0  0
    2.4900    0.9220   -0.2780 C   0  0  2  0  0  0
    1.1480    1.0440    0.1240 O   0  0  0  0  0  0
    3.1560    0.2220    0.1960 H   0  0  0  0  0  0
    2.9820    2.2430   -0.7460 C   0  0  0  0  0  0
    4.0090    2.7550   -0.3380 O   0  0  0  0  0  0
    1.9260    2.7970   -1.7170 C   0  0  1  0  0  0
    2.4120    3.8570   -2.6530 C   0  0  0  0  0  0
    1.1500    3.2510   -1.0810 H   0  0  0  0  0  0
    3.7390    4.1280   -3.1000 C   0  0  0  0  0  0
    4.6460    3.6040   -2.8330 H   0  0  0  0  0  0
    3.6590    5.2070   -3.9480 C   0  0  0  0  0  0
    4.3860    5.7680   -4.5190 H   0  0  0  0  0  0
    2.3740    5.6260   -4.0590 O   0  0  0  0  0  0
    1.6270    4.8110   -3.2740 C   0  0  0  0  0  0
    0.5680    5.0290   -3.2580 H   0  0  0  0  0  0
   -0.6870   -2.4840   -3.0920 C   0  0  2  0  0  0
   -0.8080   -2.5700   -4.6320 C   0  0  0  0  0  0
   -1.0770   -1.6430   -5.1350 H   0  0  0  0  0  0
   -2.1360   -2.5870   -2.5840 C   0  0  0  0  0  0
   -2.2000   -2.8140   -1.5210 H   0  0  0  0  0  0
   -2.6880   -3.3880   -3.0910 H   0  0  0  0  0  0
   -2.7090   -1.6730   -2.7650 H   0  0  0  0  0  0
   -0.4060   -4.9930   -5.0850 C   0  0  0  0  0  0
   -0.6460   -3.6040   -5.4650 C   0  0  0  0  0  0
   -0.7170   -3.4500   -6.5370 H   0  0  0  0  0  0
    0.1200   -5.8080   -5.8270 O   0  0  0  0  0  0
   -1.0190   -5.2900   -3.9180 O   0  0  0  0  0  0
   -0.2450   -5.1320   -2.7110 C   0  0  0  0  0  0
    0.9550   -6.1080   -2.7620 C   0  0  0  0  0  0
    1.6910   -5.8000   -3.5130 H   0  0  0  0  0  0
    0.6240   -7.1140   -3.0480 H   0  0  0  0  0  0
    1.4700   -6.1810   -1.8000 H   0  0  0  0  0  0
   -1.1730   -5.6360   -1.5900 C   0  0  0  0  0  0
   -2.0810   -5.0380   -1.5030 H   0  0  0  0  0  0
   -0.6770   -5.6640   -0.6140 H   0  0  0  0  0  0
   -1.5170   -6.6550   -1.8110 H   0  0  0  0  0  0
    3.8560   -2.4940   -1.3990 C   0  0  0  0  0  0
    4.0530   -2.9580    0.0120 C   0  0  0  0  0  0
    5.0780   -3.3260    0.1230 H   0  0  0  0  0  0
    3.3830   -3.7850    0.2510 H   0  0  0  0  0  0
    3.9240   -2.1260    0.7080 H   0  0  0  0  0  0
    4.7770   -2.4990   -2.2120 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  1 33  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 14  1  0  0  0
 12 43  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 17 64  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 55  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
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 34 36  1  0  0  0
 34 41  2  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 44 45  1  0  0  0
 44 51  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 50 51  1  0  0  0
 50 53  2  0  0  0
 50 54  1  0  0  0
 51 52  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
 55 60  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
 64 65  1  0  0  0
 64 69  2  0  0  0
 65 66  1  0  0  0
 65 67  1  0  0  0
 65 68  1  0  0  0
M  END
> <s_m_entry_id>
938

> <s_m_entry_name>
CamMedNP_druglike.949

> <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>
5

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   482.572

> <r_qp_dipole>
     6.217

> <r_qp_SASA>
   640.966

> <r_qp_FOSA>
   374.809

> <r_qp_FISA>
   133.791

> <r_qp_PISA>
   132.365

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1329.147

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     9.500

> <r_qp_dip^2/V>
   0.0290820

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9121070

> <r_qp_QPpolrz>
    47.660

> <r_qp_QPlogPC16>
    12.457

> <r_qp_QPlogPoct>
    21.733

> <r_qp_QPlogPw>
    12.209

> <r_qp_QPlogPo/w>
     2.569

> <r_qp_QPlogS>
    -3.226

> <r_qp_CIQPlogS>
    -5.032

> <r_qp_QPlogHERG>
    -3.585

> <r_qp_QPPCaco>
   533.530

> <r_qp_QPlogBB>
    -0.569

> <r_qp_QPPMDCK>
   250.865

> <r_qp_QPlogKp>
    -3.423

> <r_qp_IP(eV)>
     9.425

> <r_qp_EA(eV)>
     0.341

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.107

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.799

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   112.917

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
3

> <i_qp_#in56>
16

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
35

> <r_qp_Jm>
0.108164

$$$$
OTH_UY_021
                    3D
 Structure written by MMmdl.
 50 54  0  0  1  0            999 V2000
    1.4030    0.0040   -1.3920 C   0  0  0  0  0  0
    1.9440   -0.0340   -2.3310 H   0  0  0  0  0  0
    0.4200    0.9730   -1.1600 C   0  0  0  0  0  0
    0.1990    1.6900   -1.9490 H   0  0  0  0  0  0
   -0.2870    1.0180    0.0660 C   0  0  0  0  0  0
   -1.3170    2.0460    0.3050 C   0  0  0  0  0  0
   -0.5270    0.0600    2.0100 H   0  0  0  0  0  0
   -0.0020    0.0680    1.0600 C   0  0  0  0  0  0
    0.9730   -0.8740    0.8030 C   0  0  0  0  0  0
    1.3720   -1.8560    1.6550 O   0  0  0  0  0  0
    1.6560   -0.9050   -0.3890 C   0  0  0  0  0  0
    2.5700   -1.9110   -0.4370 O   0  0  0  0  0  0
    2.3810   -2.5130    0.8600 C   0  0  0  0  0  0
    2.0910   -3.5610    0.7210 H   0  0  0  0  0  0
    3.3320   -2.4800    1.4040 H   0  0  0  0  0  0
   -1.0320    3.3420    0.1490 C   0  0  0  0  0  0
   -0.0620    3.7180   -0.1580 H   0  0  0  0  0  0
   -1.8830    4.3950    0.3480 O   0  0  0  0  0  0
   -3.1470    4.1360    0.8310 C   0  0  0  0  0  0
   -3.6010    2.8300    1.0570 C   0  0  0  0  0  0
   -2.6930    1.7060    0.7480 C   0  0  0  0  0  0
   -3.0490    0.5360    0.8310 O   0  0  0  0  0  0
   -3.9720    5.2490    1.0930 C   0  0  0  0  0  0
   -5.2570    5.0430    1.6040 C   0  0  0  0  0  0
   -5.7000    3.7400    1.8640 C   0  0  0  0  0  0
   -6.9660    3.5410    2.3640 O   0  0  0  0  0  0
   -6.9300    3.5300    3.7920 C   0  0  0  0  0  0
   -7.9510    3.3660    4.1500 H   0  0  0  0  0  0
   -6.5820    4.4890    4.1900 H   0  0  0  0  0  0
   -6.3050    2.7130    4.1680 H   0  0  0  0  0  0
   -4.8940    2.6330    1.5580 C   0  0  0  0  0  0
   -5.3610    1.3760    1.8470 O   0  0  0  0  0  0
   -6.1910    0.8930    0.7890 C   0  0  0  0  0  0
   -6.3950   -0.1640    0.9820 H   0  0  0  0  0  0
   -5.6940    0.9700   -0.1840 H   0  0  0  0  0  0
   -3.5160    6.6160    0.8600 C   0  0  0  0  0  0
   -2.5050    6.8030    0.5160 H   0  0  0  0  0  0
   -4.3730    7.6190    1.0640 C   0  0  0  0  0  0
   -4.0470    8.6390    0.8750 H   0  0  0  0  0  0
   -5.7910    7.4100    1.5330 C   0  0  0  0  0  0
   -6.7660    7.8200    0.4230 C   0  0  0  0  0  0
   -6.6350    7.1900   -0.4660 H   0  0  0  0  0  0
   -6.6320    8.8660    0.1250 H   0  0  0  0  0  0
   -7.8050    7.6840    0.7450 H   0  0  0  0  0  0
   -6.0410    8.2640    2.7820 C   0  0  0  0  0  0
   -5.8790    9.3300    2.5900 H   0  0  0  0  0  0
   -5.3820    7.9570    3.6030 H   0  0  0  0  0  0
   -7.0670    8.1320    3.1460 H   0  0  0  0  0  0
   -6.1240    6.0590    1.9040 O   0  0  0  0  0  0
   -7.1490    1.4230    0.7660 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  5  1  0  0  0
  5  6  1  0  0  0
  5  8  2  0  0  0
  6 16  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 10 13  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 36  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 31  2  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
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 50  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
939

> <s_m_entry_name>
CamMedNP_druglike.950

> <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>
   408.407

> <r_qp_dipole>
     6.073

> <r_qp_SASA>
   639.109

> <r_qp_FOSA>
   369.584

> <r_qp_FISA>
    25.115

> <r_qp_PISA>
   244.411

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1171.099

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0314960

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8407220

> <r_qp_QPpolrz>
    41.121

> <r_qp_QPlogPC16>
    11.000

> <r_qp_QPlogPoct>
    16.965

> <r_qp_QPlogPw>
     8.585

> <r_qp_QPlogPo/w>
     4.004

> <r_qp_QPlogS>
    -4.567

> <r_qp_CIQPlogS>
    -6.096

> <r_qp_QPlogHERG>
    -5.275

> <r_qp_QPPCaco>
  5724.503

> <r_qp_QPlogBB>
     0.146

> <r_qp_QPPMDCK>
  3261.181

> <r_qp_QPlogKp>
    -0.833

> <r_qp_IP(eV)>
     8.858

> <r_qp_EA(eV)>
     0.843

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.218

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.080

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
1.623038

$$$$
BNG_UY_009
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    1.4190    0.5810   -0.4210 C   0  0  2  0  0  0
    1.2370    0.3460   -1.4880 H   0  0  0  0  0  0
    0.2330    1.5530   -0.0900 C   0  0  1  0  0  0
    0.2720    2.8020   -0.9960 C   0  0  0  0  0  0
    0.7650    3.9400   -0.1210 C   0  0  1  0  0  0
    1.8340    4.1190   -0.2860 H   0  0  0  0  0  0
    0.0380    5.2210   -0.3650 C   0  0  0  0  0  0
   -0.7100    3.0320   -1.4230 H   0  0  0  0  0  0
    0.9190    2.6790   -1.8730 H   0  0  0  0  0  0
   -1.1300    0.8070   -0.2840 C   0  0  2  0  0  0
   -1.2550    0.6470   -1.3650 H   0  0  0  0  0  0
   -2.3660    1.5940    0.1880 C   0  0  0  0  0  0
   -2.4380    2.5800   -0.2770 H   0  0  0  0  0  0
   -2.3700    1.7320    1.2740 H   0  0  0  0  0  0
   -3.2820    1.0510   -0.0730 H   0  0  0  0  0  0
   -1.1610   -0.5820    0.3690 C   0  0  0  0  0  0
   -2.0830   -1.0980    0.0700 H   0  0  0  0  0  0
   -1.2180   -0.4850    1.4590 H   0  0  0  0  0  0
    0.0230   -1.4660   -0.0210 C   0  0  0  0  0  0
   -0.0380   -1.6770   -1.0970 H   0  0  0  0  0  0
   -0.1060   -2.4320    0.4800 H   0  0  0  0  0  0
    1.3940   -0.8260    0.3040 C   0  0  1  0  0  0
    2.5750   -1.6640   -0.2210 C   0  0  0  0  0  0
    3.7110   -1.0840   -0.6540 C   0  0  0  0  0  0
    4.5700   -1.6610   -0.9840 H   0  0  0  0  0  0
    3.8800    0.3520   -0.6030 C   0  0  0  0  0  0
    4.8880    0.7490   -0.6640 H   0  0  0  0  0  0
    2.8210    1.1650   -0.4660 C   0  0  0  0  0  0
    2.9930    2.2330   -0.4350 H   0  0  0  0  0  0
    1.6910   -0.7300    1.8220 C   0  0  0  0  0  0
    2.6250   -0.0970    2.3060 O   0  0  0  0  0  0
    0.8290   -1.4850    2.5610 O   0  0  0  0  0  0
    1.0590   -1.4480    3.9700 C   0  0  0  0  0  0
    0.2910   -2.0570    4.4540 H   0  0  0  0  0  0
    0.9780   -0.4240    4.3470 H   0  0  0  0  0  0
    2.0400   -1.8730    4.2060 H   0  0  0  0  0  0
    2.5220   -3.1420   -0.1630 C   0  0  0  0  0  0
    1.9780   -3.7630    0.7360 O   0  0  0  0  0  0
    3.1240   -3.6860   -1.2560 O   0  0  0  0  0  0
    3.0980   -5.1150   -1.2900 C   0  0  0  0  0  0
    3.6110   -5.4410   -2.1990 H   0  0  0  0  0  0
    2.0660   -5.4770   -1.3230 H   0  0  0  0  0  0
    3.6270   -5.5280   -0.4250 H   0  0  0  0  0  0
    0.3340    2.1700    1.2910 C   0  0  0  0  0  0
    0.6250    3.4950    1.2290 O   0  0  0  0  0  0
    0.1400    1.5850    2.3450 O   0  0  0  0  0  0
    0.3220    6.1910   -1.3700 C   0  0  0  0  0  0
    1.1080    6.1610   -2.1120 H   0  0  0  0  0  0
   -0.6060    7.1940   -1.2220 C   0  0  0  0  0  0
   -0.7940    8.1240   -1.7380 H   0  0  0  0  0  0
   -1.4460    6.9130   -0.1940 O   0  0  0  0  0  0
   -1.0520    5.7220    0.3210 C   0  0  0  0  0  0
   -1.6310    5.3640    1.1610 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 22  1  0  0  0
  1 28  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 45  1  0  0  0
  7 47  1  0  0  0
  7 52  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 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  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 30  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
940

> <s_m_entry_name>
CamMedNP_druglike.951

> <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>
   400.427

> <r_qp_dipole>
     7.811

> <r_qp_SASA>
   608.739

> <r_qp_FOSA>
   333.984

> <r_qp_FISA>
    64.067

> <r_qp_PISA>
   210.688

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.230

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.500

> <r_qp_dip^2/V>
   0.0531420

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8711370

> <r_qp_QPpolrz>
    40.526

> <r_qp_QPlogPC16>
    10.876

> <r_qp_QPlogPoct>
    18.002

> <r_qp_QPlogPw>
     9.999

> <r_qp_QPlogPo/w>
     2.937

> <r_qp_QPlogS>
    -3.500

> <r_qp_CIQPlogS>
    -4.718

> <r_qp_QPlogHERG>
    -4.622

> <r_qp_QPPCaco>
  2445.426

> <r_qp_QPlogBB>
    -0.120

> <r_qp_QPPMDCK>
  1300.515

> <r_qp_QPlogKp>
    -1.766

> <r_qp_IP(eV)>
     9.510

> <r_qp_EA(eV)>
     0.637

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.140

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.021

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
2.169101

$$$$
BNG_UY_009_1
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    1.4190    0.5810   -0.4210 C   0  0  2  0  0  0
    1.2370    0.3460   -1.4880 H   0  0  0  0  0  0
    0.2330    1.5530   -0.0900 C   0  0  1  0  0  0
    0.2720    2.8020   -0.9960 C   0  0  0  0  0  0
    0.7650    3.9400   -0.1210 C   0  0  1  0  0  0
    1.8340    4.1190   -0.2860 H   0  0  0  0  0  0
    0.0380    5.2210   -0.3650 C   0  0  0  0  0  0
   -0.7100    3.0320   -1.4230 H   0  0  0  0  0  0
    0.9190    2.6790   -1.8730 H   0  0  0  0  0  0
   -1.1300    0.8070   -0.2840 C   0  0  2  0  0  0
   -1.2550    0.6470   -1.3650 H   0  0  0  0  0  0
   -2.3660    1.5940    0.1880 C   0  0  0  0  0  0
   -2.4380    2.5800   -0.2770 H   0  0  0  0  0  0
   -2.3700    1.7320    1.2740 H   0  0  0  0  0  0
   -3.2820    1.0510   -0.0730 H   0  0  0  0  0  0
   -1.1610   -0.5820    0.3690 C   0  0  0  0  0  0
   -2.0830   -1.0980    0.0700 H   0  0  0  0  0  0
   -1.2180   -0.4850    1.4590 H   0  0  0  0  0  0
    0.0230   -1.4660   -0.0210 C   0  0  0  0  0  0
   -0.0380   -1.6770   -1.0970 H   0  0  0  0  0  0
   -0.1060   -2.4320    0.4800 H   0  0  0  0  0  0
    1.3940   -0.8260    0.3040 C   0  0  1  0  0  0
    2.5750   -1.6640   -0.2210 C   0  0  0  0  0  0
    3.7110   -1.0840   -0.6540 C   0  0  0  0  0  0
    4.5700   -1.6610   -0.9840 H   0  0  0  0  0  0
    3.8800    0.3520   -0.6030 C   0  0  0  0  0  0
    4.8880    0.7490   -0.6640 H   0  0  0  0  0  0
    2.8210    1.1650   -0.4660 C   0  0  0  0  0  0
    2.9930    2.2330   -0.4350 H   0  0  0  0  0  0
    1.6910   -0.7300    1.8220 C   0  0  0  0  0  0
    2.6250   -0.0970    2.3060 O   0  0  0  0  0  0
    0.8290   -1.4850    2.5610 O   0  0  0  0  0  0
    1.0590   -1.4480    3.9700 C   0  0  0  0  0  0
    0.2910   -2.0570    4.4540 H   0  0  0  0  0  0
    0.9780   -0.4240    4.3470 H   0  0  0  0  0  0
    2.0400   -1.8730    4.2060 H   0  0  0  0  0  0
    2.5220   -3.1420   -0.1630 C   0  0  0  0  0  0
    1.9780   -3.7630    0.7360 O   0  0  0  0  0  0
    3.1240   -3.6860   -1.2560 O   0  0  0  0  0  0
    3.0980   -5.1150   -1.2900 C   0  0  0  0  0  0
    3.6110   -5.4410   -2.1990 H   0  0  0  0  0  0
    2.0660   -5.4770   -1.3230 H   0  0  0  0  0  0
    3.6270   -5.5280   -0.4250 H   0  0  0  0  0  0
    0.3340    2.1700    1.2910 C   0  0  0  0  0  0
    0.6250    3.4950    1.2290 O   0  0  0  0  0  0
    0.1400    1.5850    2.3450 O   0  0  0  0  0  0
    0.3220    6.1910   -1.3700 C   0  0  0  0  0  0
    1.1080    6.1610   -2.1120 H   0  0  0  0  0  0
   -0.6060    7.1940   -1.2220 C   0  0  0  0  0  0
   -0.7940    8.1240   -1.7380 H   0  0  0  0  0  0
   -1.4460    6.9130   -0.1940 O   0  0  0  0  0  0
   -1.0520    5.7220    0.3210 C   0  0  0  0  0  0
   -1.6310    5.3640    1.1610 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 22  1  0  0  0
  1 28  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 45  1  0  0  0
  7 47  1  0  0  0
  7 52  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 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  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 30  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
M  END
> <s_m_entry_id>
941

> <s_m_entry_name>
CamMedNP_druglike.952

> <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>
   400.427

> <r_qp_dipole>
     7.811

> <r_qp_SASA>
   608.739

> <r_qp_FOSA>
   333.984

> <r_qp_FISA>
    64.067

> <r_qp_PISA>
   210.688

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.230

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.500

> <r_qp_dip^2/V>
   0.0531420

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8711370

> <r_qp_QPpolrz>
    40.526

> <r_qp_QPlogPC16>
    10.876

> <r_qp_QPlogPoct>
    18.002

> <r_qp_QPlogPw>
     9.999

> <r_qp_QPlogPo/w>
     2.937

> <r_qp_QPlogS>
    -3.500

> <r_qp_CIQPlogS>
    -4.718

> <r_qp_QPlogHERG>
    -4.622

> <r_qp_QPPCaco>
  2445.426

> <r_qp_QPlogBB>
    -0.120

> <r_qp_QPPMDCK>
  1300.515

> <r_qp_QPlogKp>
    -1.766

> <r_qp_IP(eV)>
     9.510

> <r_qp_EA(eV)>
     0.637

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.140

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.021

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
2.169101

$$$$
ZTF_UY_018
                    3D
 Structure written by MMmdl.
 40 43  0  0  1  0            999 V2000
    1.2400    0.2260    0.8440 C   0  0  0  0  0  0
   -0.0660    0.6980    0.9720 C   0  0  0  0  0  0
   -0.3290    1.6900    0.6220 H   0  0  0  0  0  0
   -1.0270   -0.1310    1.5500 C   0  0  0  0  0  0
   -2.3290    0.3430    1.7150 O   0  0  0  0  0  0
   -0.7040   -1.4000    2.0310 C   0  0  0  0  0  0
   -1.4610   -2.0230    2.4970 H   0  0  0  0  0  0
    0.6050   -1.8640    1.9010 C   0  0  0  0  0  0
    0.8660   -2.8560    2.2650 H   0  0  0  0  0  0
    1.5720   -1.0490    1.3040 C   0  0  0  0  0  0
    2.9560   -1.5190    1.1590 C   0  0  0  0  0  0
    3.3000   -2.6090    1.6020 O   0  0  0  0  0  0
    3.8960   -0.6040    0.4710 C   0  0  0  0  0  0
    5.2830   -0.9950    0.1850 C   0  0  0  0  0  0
    3.4320    0.5900    0.0830 C   0  0  0  0  0  0
    4.0280    1.3310   -0.4370 H   0  0  0  0  0  0
    2.1540    1.0660    0.2590 O   0  0  0  0  0  0
    5.5820   -1.8880   -0.8810 C   0  0  0  0  0  0
    4.5060   -2.3230   -1.6170 O   0  0  0  0  0  0
    4.7440   -3.3400   -2.5820 C   0  0  0  0  0  0
    3.7790   -3.6240   -3.0120 H   0  0  0  0  0  0
    5.1790   -4.2330   -2.1210 H   0  0  0  0  0  0
    5.3740   -2.9670   -3.3970 H   0  0  0  0  0  0
    6.9100   -2.2500   -1.1370 C   0  0  0  0  0  0
    7.1970   -2.9200   -1.9380 H   0  0  0  0  0  0
    7.8950   -1.7180   -0.3280 C   0  0  0  0  0  0
    7.6070   -0.8550    0.7010 C   0  0  0  0  0  0
    8.7220   -0.4500    1.3670 O   0  0  0  0  0  0
    9.7460   -1.1610    0.6420 C   0  0  0  0  0  0
    9.2290   -1.9640   -0.4400 O   0  0  0  0  0  0
   10.2810   -1.8160    1.3400 H   0  0  0  0  0  0
   10.4550   -0.4330    0.2300 H   0  0  0  0  0  0
    6.3150   -0.4720    0.9850 C   0  0  0  0  0  0
    6.1120    0.2060    1.8070 H   0  0  0  0  0  0
   -3.1330    0.0990    0.6070 C   0  0  0  0  0  0
   -4.5060    0.6380    0.8800 C   0  0  0  0  0  0
   -5.1470    0.4500    0.0150 H   0  0  0  0  0  0
   -4.4540    1.7170    1.0460 H   0  0  0  0  0  0
   -4.9360    0.1340    1.7490 H   0  0  0  0  0  0
   -2.8060   -0.4590   -0.4310 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
  5 35  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  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 18  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 18 19  1  0  0  0
 18 24  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
 24 26  2  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 33  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 40  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
942

> <s_m_entry_name>
CamMedNP_druglike.953

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   354.315

> <r_qp_dipole>
     3.366

> <r_qp_SASA>
   567.441

> <r_qp_FOSA>
   259.081

> <r_qp_FISA>
    79.045

> <r_qp_PISA>
   229.315

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1008.099

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0112410

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8568670

> <r_qp_QPpolrz>
    34.454

> <r_qp_QPlogPC16>
     9.778

> <r_qp_QPlogPoct>
    15.140

> <r_qp_QPlogPw>
     9.662

> <r_qp_QPlogPo/w>
     2.063

> <r_qp_QPlogS>
    -2.686

> <r_qp_CIQPlogS>
    -4.309

> <r_qp_QPlogHERG>
    -4.942

> <r_qp_QPPCaco>
  1763.275

> <r_qp_QPlogBB>
    -0.335

> <r_qp_QPPMDCK>
   913.257

> <r_qp_QPlogKp>
    -1.880

> <r_qp_IP(eV)>
     8.701

> <r_qp_EA(eV)>
     0.697

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.522

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.378

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
9.621242

$$$$
BNG_UY_011
                    3D
 Structure written by MMmdl.
 50 54  0  0  1  0            999 V2000
    1.4490    0.6520   -0.3680 C   0  0  2  0  0  0
    1.4490    0.5050   -1.4590 H   0  0  0  0  0  0
    0.2250    1.5800   -0.0520 C   0  0  1  0  0  0
    0.1760    2.7220   -1.0890 C   0  0  0  0  0  0
    0.6830    3.9600   -0.3760 C   0  0  1  0  0  0
    1.7510    4.1070   -0.5780 H   0  0  0  0  0  0
   -0.0450    5.2020   -0.7670 C   0  0  0  0  0  0
   -0.8350    2.8790   -1.4800 H   0  0  0  0  0  0
    0.7830    2.5250   -1.9820 H   0  0  0  0  0  0
   -1.1000    0.7600   -0.0770 C   0  0  2  0  0  0
   -1.2600    0.4230   -1.1120 H   0  0  0  0  0  0
   -2.3580    1.5480    0.3320 C   0  0  0  0  0  0
   -2.5100    2.4410   -0.2800 H   0  0  0  0  0  0
   -2.3200    1.8610    1.3800 H   0  0  0  0  0  0
   -3.2510    0.9240    0.2110 H   0  0  0  0  0  0
   -1.0120   -0.4940    0.8030 C   0  0  0  0  0  0
   -1.9490   -1.0610    0.7270 H   0  0  0  0  0  0
   -0.9110   -0.2260    1.8600 H   0  0  0  0  0  0
    0.1310   -1.4120    0.3990 C   0  0  0  0  0  0
   -0.1150   -1.8490   -0.5790 H   0  0  0  0  0  0
    0.1480   -2.2390    1.1190 H   0  0  0  0  0  0
    1.4970   -0.7340    0.3210 C   0  0  1  0  0  0
    2.5980   -1.5870   -0.3340 C   0  0  0  0  0  0
    3.7240   -1.0060   -0.7970 C   0  0  0  0  0  0
    4.5270   -1.5870   -1.2450 H   0  0  0  0  0  0
    3.9560    0.4780   -0.6570 C   0  0  0  0  0  0
    4.0510    0.9100   -1.6600 H   0  0  0  0  0  0
    4.9000    0.6350   -0.1230 H   0  0  0  0  0  0
    2.8080    1.1750    0.1000 C   0  0  2  0  0  0
    2.8580    0.7880    1.4880 O   0  0  0  0  0  0
    2.9200    2.2580    0.0300 H   0  0  0  0  0  0
    2.1100   -0.3600    1.6630 C   0  0  0  0  0  0
    2.0330   -0.9800    2.7100 O   0  0  0  0  0  0
    2.4820   -3.0630   -0.4040 C   0  0  0  0  0  0
    1.9610   -3.7480    0.4630 O   0  0  0  0  0  0
    2.9970   -3.5260   -1.5760 O   0  0  0  0  0  0
    2.9100   -4.9440   -1.7370 C   0  0  0  0  0  0
    3.3570   -5.2030   -2.7010 H   0  0  0  0  0  0
    1.8630   -5.2630   -1.7430 H   0  0  0  0  0  0
    3.4680   -5.4540   -0.9460 H   0  0  0  0  0  0
    0.3470    2.3650    1.2500 C   0  0  0  0  0  0
    0.5600    3.6860    1.0200 O   0  0  0  0  0  0
    0.2600    1.8940    2.3720 O   0  0  0  0  0  0
    0.2540    6.0660   -1.8590 C   0  0  0  0  0  0
    1.0570    5.9700   -2.5770 H   0  0  0  0  0  0
   -0.6840    7.0700   -1.8330 C   0  0  0  0  0  0
   -0.8670    7.9420   -2.4440 H   0  0  0  0  0  0
   -1.5450    6.8880   -0.8000 O   0  0  0  0  0  0
   -1.1530    5.7590   -0.1580 C   0  0  0  0  0  0
   -1.7480    5.4820    0.7010 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 22  1  0  0  0
  1 29  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 42  1  0  0  0
  7 44  1  0  0  0
  7 49  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 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  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 32  1  0  0  0
 23 24  2  0  0  0
 23 34  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 30 32  1  0  0  0
 32 33  2  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
943

> <s_m_entry_name>
CamMedNP_druglike.954

> <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>
   386.401

> <r_qp_dipole>
    11.862

> <r_qp_SASA>
   563.917

> <r_qp_FOSA>
   308.833

> <r_qp_FISA>
    96.598

> <r_qp_PISA>
   158.485

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1071.087

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.500

> <r_qp_dip^2/V>
   0.1313600

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8977730

> <r_qp_QPpolrz>
    37.582

> <r_qp_QPlogPC16>
    10.134

> <r_qp_QPlogPoct>
    18.750

> <r_qp_QPlogPw>
    10.963

> <r_qp_QPlogPo/w>
     1.660

> <r_qp_QPlogS>
    -2.290

> <r_qp_CIQPlogS>
    -3.947

> <r_qp_QPlogHERG>
    -3.942

> <r_qp_QPPCaco>
  1201.881

> <r_qp_QPlogBB>
    -0.296

> <r_qp_QPPMDCK>
   603.491

> <r_qp_QPlogKp>
    -2.645

> <r_qp_IP(eV)>
     9.668

> <r_qp_EA(eV)>
     0.378

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.589

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.791

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.612

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
4.482493

$$$$
BNG_UY_011_1
                    3D
 Structure written by MMmdl.
 50 54  0  0  1  0            999 V2000
    1.4490    0.6520   -0.3680 C   0  0  2  0  0  0
    1.4490    0.5050   -1.4590 H   0  0  0  0  0  0
    0.2250    1.5800   -0.0520 C   0  0  1  0  0  0
    0.1760    2.7220   -1.0890 C   0  0  0  0  0  0
    0.6830    3.9600   -0.3760 C   0  0  1  0  0  0
    1.7510    4.1070   -0.5780 H   0  0  0  0  0  0
   -0.0450    5.2020   -0.7670 C   0  0  0  0  0  0
   -0.8350    2.8790   -1.4800 H   0  0  0  0  0  0
    0.7830    2.5250   -1.9820 H   0  0  0  0  0  0
   -1.1000    0.7600   -0.0770 C   0  0  2  0  0  0
   -1.2600    0.4230   -1.1120 H   0  0  0  0  0  0
   -2.3580    1.5480    0.3320 C   0  0  0  0  0  0
   -2.5100    2.4410   -0.2800 H   0  0  0  0  0  0
   -2.3200    1.8610    1.3800 H   0  0  0  0  0  0
   -3.2510    0.9240    0.2110 H   0  0  0  0  0  0
   -1.0120   -0.4940    0.8030 C   0  0  0  0  0  0
   -1.9490   -1.0610    0.7270 H   0  0  0  0  0  0
   -0.9110   -0.2260    1.8600 H   0  0  0  0  0  0
    0.1310   -1.4120    0.3990 C   0  0  0  0  0  0
   -0.1150   -1.8490   -0.5790 H   0  0  0  0  0  0
    0.1480   -2.2390    1.1190 H   0  0  0  0  0  0
    1.4970   -0.7340    0.3210 C   0  0  1  0  0  0
    2.5980   -1.5870   -0.3340 C   0  0  0  0  0  0
    3.7240   -1.0060   -0.7970 C   0  0  0  0  0  0
    4.5270   -1.5870   -1.2450 H   0  0  0  0  0  0
    3.9560    0.4780   -0.6570 C   0  0  0  0  0  0
    4.0510    0.9100   -1.6600 H   0  0  0  0  0  0
    4.9000    0.6350   -0.1230 H   0  0  0  0  0  0
    2.8080    1.1750    0.1000 C   0  0  2  0  0  0
    2.8580    0.7880    1.4880 O   0  0  0  0  0  0
    2.9200    2.2580    0.0300 H   0  0  0  0  0  0
    2.1100   -0.3600    1.6630 C   0  0  0  0  0  0
    2.0330   -0.9800    2.7100 O   0  0  0  0  0  0
    2.4820   -3.0630   -0.4040 C   0  0  0  0  0  0
    1.9610   -3.7480    0.4630 O   0  0  0  0  0  0
    2.9970   -3.5260   -1.5760 O   0  0  0  0  0  0
    2.9100   -4.9440   -1.7370 C   0  0  0  0  0  0
    3.3570   -5.2030   -2.7010 H   0  0  0  0  0  0
    1.8630   -5.2630   -1.7430 H   0  0  0  0  0  0
    3.4680   -5.4540   -0.9460 H   0  0  0  0  0  0
    0.3470    2.3650    1.2500 C   0  0  0  0  0  0
    0.5600    3.6860    1.0200 O   0  0  0  0  0  0
    0.2600    1.8940    2.3720 O   0  0  0  0  0  0
    0.2540    6.0660   -1.8590 C   0  0  0  0  0  0
    1.0570    5.9700   -2.5770 H   0  0  0  0  0  0
   -0.6840    7.0700   -1.8330 C   0  0  0  0  0  0
   -0.8670    7.9420   -2.4440 H   0  0  0  0  0  0
   -1.5450    6.8880   -0.8000 O   0  0  0  0  0  0
   -1.1530    5.7590   -0.1580 C   0  0  0  0  0  0
   -1.7480    5.4820    0.7010 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 22  1  0  0  0
  1 29  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 42  1  0  0  0
  7 44  1  0  0  0
  7 49  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 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  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 32  1  0  0  0
 23 24  2  0  0  0
 23 34  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 30 32  1  0  0  0
 32 33  2  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 48 49  1  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
944

> <s_m_entry_name>
CamMedNP_druglike.955

> <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>
   386.401

> <r_qp_dipole>
    11.862

> <r_qp_SASA>
   563.917

> <r_qp_FOSA>
   308.833

> <r_qp_FISA>
    96.598

> <r_qp_PISA>
   158.485

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1071.087

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.500

> <r_qp_dip^2/V>
   0.1313600

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8977730

> <r_qp_QPpolrz>
    37.582

> <r_qp_QPlogPC16>
    10.134

> <r_qp_QPlogPoct>
    18.750

> <r_qp_QPlogPw>
    10.963

> <r_qp_QPlogPo/w>
     1.660

> <r_qp_QPlogS>
    -2.290

> <r_qp_CIQPlogS>
    -3.947

> <r_qp_QPlogHERG>
    -3.942

> <r_qp_QPPCaco>
  1201.881

> <r_qp_QPlogBB>
    -0.296

> <r_qp_QPPMDCK>
   603.491

> <r_qp_QPlogKp>
    -2.645

> <r_qp_IP(eV)>
     9.668

> <r_qp_EA(eV)>
     0.378

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.589

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.791

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.612

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
4.482493

$$$$
ZTF_UY_019
                    3D
 Structure written by MMmdl.
 40 43  0  0  1  0            999 V2000
    1.2810    0.2150    0.8600 C   0  0  0  0  0  0
    0.0000    0.7310    1.0320 C   0  0  0  0  0  0
   -0.2180    1.7630    0.7780 H   0  0  0  0  0  0
   -1.0000   -0.1020    1.5360 C   0  0  0  0  0  0
   -2.2710    0.4490    1.7390 O   0  0  0  0  0  0
   -0.7470   -1.4340    1.8980 C   0  0  0  0  0  0
   -1.8070   -2.1320    2.4130 O   0  0  0  0  0  0
   -1.5940   -3.5050    2.7170 C   0  0  0  0  0  0
   -2.5410   -3.9160    3.0800 H   0  0  0  0  0  0
   -0.8530   -3.6220    3.5140 H   0  0  0  0  0  0
   -1.3080   -4.0680    1.8220 H   0  0  0  0  0  0
    0.5440   -1.9370    1.7180 C   0  0  0  0  0  0
    0.7980   -2.9600    1.9790 H   0  0  0  0  0  0
    1.5500   -1.1090    1.1990 C   0  0  0  0  0  0
    2.9150   -1.6240    1.0150 C   0  0  0  0  0  0
    3.1830   -2.7860    1.3020 O   0  0  0  0  0  0
    3.9280   -0.6770    0.4820 C   0  0  0  0  0  0
    5.3320   -1.0660    0.2490 C   0  0  0  0  0  0
    3.5070    0.5630    0.1960 C   0  0  0  0  0  0
    4.1410    1.3400   -0.2150 H   0  0  0  0  0  0
    2.2360    1.0600    0.3570 O   0  0  0  0  0  0
    5.6310   -2.2300   -0.4960 C   0  0  0  0  0  0
    4.8280   -2.8470   -0.8960 H   0  0  0  0  0  0
    6.9550   -2.6200   -0.7340 C   0  0  0  0  0  0
    7.1830   -3.5130   -1.3040 H   0  0  0  0  0  0
    7.9570   -1.8320   -0.2140 C   0  0  0  0  0  0
    7.6800   -0.7010    0.5150 C   0  0  0  0  0  0
    8.8080   -0.0690    0.9400 O   0  0  0  0  0  0
    9.8270   -0.9340    0.3940 C   0  0  0  0  0  0
    9.2930   -2.0540   -0.3420 O   0  0  0  0  0  0
   10.4400   -1.3160    1.2180 H   0  0  0  0  0  0
   10.4640   -0.3450   -0.2760 H   0  0  0  0  0  0
    6.3860   -0.2920    0.7660 C   0  0  0  0  0  0
    6.2060    0.6000    1.3560 H   0  0  0  0  0  0
   -3.1440    0.1770    0.6930 C   0  0  0  0  0  0
   -4.4980    0.7180    1.0440 C   0  0  0  0  0  0
   -5.2040    0.4740    0.2450 H   0  0  0  0  0  0
   -4.4470    1.8050    1.1480 H   0  0  0  0  0  0
   -4.8520    0.2590    1.9710 H   0  0  0  0  0  0
   -2.8810   -0.3870   -0.3610 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  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  6  2  0  0  0
  5 35  1  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  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 22  2  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 21  1  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
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 33  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 40  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
M  END
> <s_m_entry_id>
945

> <s_m_entry_name>
CamMedNP_druglike.956

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   354.315

> <r_qp_dipole>
     3.378

> <r_qp_SASA>
   564.377

> <r_qp_FOSA>
   258.855

> <r_qp_FISA>
    79.639

> <r_qp_PISA>
   225.884

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1004.592

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0113560

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8595190

> <r_qp_QPpolrz>
    34.281

> <r_qp_QPlogPC16>
     9.733

> <r_qp_QPlogPoct>
    15.086

> <r_qp_QPlogPw>
     9.635

> <r_qp_QPlogPo/w>
     2.032

> <r_qp_QPlogS>
    -2.628

> <r_qp_CIQPlogS>
    -4.309

> <r_qp_QPlogHERG>
    -4.882

> <r_qp_QPPCaco>
  1740.551

> <r_qp_QPlogBB>
    -0.336

> <r_qp_QPPMDCK>
   900.542

> <r_qp_QPlogKp>
    -1.903

> <r_qp_IP(eV)>
     8.872

> <r_qp_EA(eV)>
     0.867

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.532

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.844

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.946

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
10.429332

$$$$
ZTF_UY_008
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -2.1520    1.8020    0.1690 C   0  0  0  0  0  0
   -1.6990    2.7800    0.0420 H   0  0  0  0  0  0
   -3.5300    1.6460    0.3220 C   0  0  0  0  0  0
   -4.4420    2.6680    0.3270 O   0  0  0  0  0  0
   -4.0430    0.3510    0.4950 C   0  0  0  0  0  0
   -5.4020    0.1740    0.6260 O   0  0  0  0  0  0
   -5.7640    0.1890    2.0070 C   0  0  0  0  0  0
   -6.8480    0.0550    2.0690 H   0  0  0  0  0  0
   -5.5140    1.1470    2.4750 H   0  0  0  0  0  0
   -5.2900   -0.6350    2.5530 H   0  0  0  0  0  0
   -3.2000   -0.7750    0.4670 C   0  0  0  0  0  0
   -3.7570   -2.0140    0.6550 O   0  0  0  0  0  0
   -4.1770   -2.5650   -0.5940 C   0  0  0  0  0  0
   -4.4940   -3.5970   -0.4140 H   0  0  0  0  0  0
   -3.3620   -2.5840   -1.3260 H   0  0  0  0  0  0
   -5.0330   -2.0140   -0.9980 H   0  0  0  0  0  0
   -1.8170   -0.6080    0.3320 C   0  0  0  0  0  0
   -1.3080    0.6830    0.1800 C   0  0  0  0  0  0
   -0.8630   -1.7350    0.3360 C   0  0  0  0  0  0
   -1.2280   -2.8970    0.4620 O   0  0  0  0  0  0
    0.5790   -1.4040    0.1730 C   0  0  0  0  0  0
    1.6300   -2.4390    0.1280 C   0  0  0  0  0  0
    0.8980   -0.1130    0.0310 C   0  0  0  0  0  0
    1.9080    0.2520   -0.1150 H   0  0  0  0  0  0
    0.0310    0.9490    0.0320 O   0  0  0  0  0  0
    1.5120   -3.5290   -0.7660 C   0  0  0  0  0  0
    0.6420   -3.6120   -1.4160 H   0  0  0  0  0  0
    2.4980   -4.5210   -0.8350 C   0  0  0  0  0  0
    2.4060   -5.3560   -1.5190 H   0  0  0  0  0  0
    3.5860   -4.4010    0.0000 C   0  0  0  0  0  0
    4.6340   -5.2640    0.0720 O   0  0  0  0  0  0
    3.7100   -3.3500    0.8770 C   0  0  0  0  0  0
    4.8530   -3.4200    1.6110 O   0  0  0  0  0  0
    5.4310   -4.6400    1.1000 C   0  0  0  0  0  0
    6.4200   -4.4130    0.6870 H   0  0  0  0  0  0
    5.5500   -5.3460    1.9300 H   0  0  0  0  0  0
    2.7540   -2.3580    0.9670 C   0  0  0  0  0  0
    2.8810   -1.5490    1.6790 H   0  0  0  0  0  0
   -3.9550    3.9860    0.1130 C   0  0  0  0  0  0
   -4.8120    4.6660    0.1250 H   0  0  0  0  0  0
   -3.4730    4.0750   -0.8670 H   0  0  0  0  0  0
   -3.2770    4.2910    0.9170 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1 18  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 11  2  0  0  0
  6  7  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 17  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  2  0  0  0
 17 19  1  0  0  0
 18 25  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
 22 26  2  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 32 37  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
M  END
> <s_m_entry_id>
946

> <s_m_entry_name>
CamMedNP_druglike.957

> <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>
1

> <r_qp_mol_MW>
   356.331

> <r_qp_dipole>
     5.474

> <r_qp_SASA>
   547.661

> <r_qp_FOSA>
   322.104

> <r_qp_FISA>
    26.356

> <r_qp_PISA>
   199.201

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   998.097

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0300270

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8819320

> <r_qp_QPpolrz>
    33.124

> <r_qp_QPlogPC16>
     9.195

> <r_qp_QPlogPoct>
    14.125

> <r_qp_QPlogPw>
     7.845

> <r_qp_QPlogPo/w>
     2.814

> <r_qp_QPlogS>
    -2.672

> <r_qp_CIQPlogS>
    -4.815

> <r_qp_QPlogHERG>
    -4.392

> <r_qp_QPPCaco>
  5571.401

> <r_qp_QPlogBB>
     0.097

> <r_qp_QPPMDCK>
  3167.008

> <r_qp_QPlogKp>
    -0.919

> <r_qp_IP(eV)>
     8.870

> <r_qp_EA(eV)>
     0.684

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.326

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.745

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
91.347809

$$$$
UB_AYI_006
                    3D
 Structure written by MMmdl.
 54 60  0  0  1  0            999 V2000
    0.6760    0.1610    0.0260 C   0  0  0  0  0  0
   -0.5970    0.6850    0.2500 C   0  0  0  0  0  0
   -0.7320    1.6280    0.7740 H   0  0  0  0  0  0
   -1.7110   -0.0260   -0.1930 C   0  0  0  0  0  0
   -2.7100    0.3640   -0.0170 H   0  0  0  0  0  0
   -1.5470   -1.2460   -0.8560 C   0  0  0  0  0  0
   -2.4240   -1.8000   -1.1840 H   0  0  0  0  0  0
   -0.1870   -2.9660   -1.7360 O   0  0  0  0  0  0
   -0.2670   -1.7620   -1.1000 C   0  0  0  0  0  0
    0.8450   -1.0650   -0.6380 C   0  0  0  0  0  0
    2.2170   -1.3380   -0.7530 N   0  0  0  0  0  0
    2.9950   -0.2370   -0.1470 C   0  0  2  0  0  0
    3.5810   -0.7240    0.6450 H   0  0  0  0  0  0
    1.9990    0.7610    0.4910 C   0  0  1  0  0  0
    3.2450    1.4430    2.6940 C   0  0  0  0  0  0
    4.4990    1.0760    2.0370 N   0  0  0  0  0  0
    5.3730    0.3020    2.9150 C   0  0  0  0  0  0
    6.2520   -0.0610    2.3730 H   0  0  0  0  0  0
    4.8520   -0.5870    3.2880 H   0  0  0  0  0  0
    5.7140    0.8900    3.7750 H   0  0  0  0  0  0
    5.1960    2.1980    1.4070 C   0  0  0  0  0  0
    4.6050    3.1210    1.4050 H   0  0  0  0  0  0
    6.1120    2.4560    1.9560 H   0  0  0  0  0  0
    3.2630    1.2050    3.7660 H   0  0  0  0  0  0
    3.0520    2.5220    2.6570 H   0  0  0  0  0  0
    2.0820   -0.3550    2.3750 H   0  0  0  0  0  0
    1.1460    1.1170    2.4830 H   0  0  0  0  0  0
    2.8780   -2.4060   -1.3440 C   0  0  0  0  0  0
    2.4160   -3.4650   -1.7390 O   0  0  0  0  0  0
    4.3470   -2.1810   -1.5010 C   0  0  0  0  0  0
    4.9520   -3.0680   -1.6480 H   0  0  0  0  0  0
    6.2640   -0.8700   -1.5130 O   0  0  0  0  0  0
    4.4160    1.6820   -1.0620 C   0  0  1  0  0  0
    4.8570    1.9900   -2.0220 H   0  0  0  0  0  0
   -0.2450   -2.7880   -3.1520 C   0  0  0  0  0  0
   -0.0440   -3.7560   -3.6200 H   0  0  0  0  0  0
    0.5130   -2.0780   -3.5020 H   0  0  0  0  0  0
    6.9430    0.3750   -1.6190 C   0  0  0  0  0  0
    8.0020    0.1470   -1.7780 H   0  0  0  0  0  0
    6.8170    1.1540   -0.3540 C   0  0  2  0  0  0
    7.4490    0.7930    0.4440 H   0  0  0  0  0  0
    6.6150    0.9090   -2.5170 H   0  0  0  0  0  0
    5.5100    1.8380   -0.0270 C   0  0  2  0  0  0
    6.6560    2.5640   -0.5290 O   0  0  0  0  0  0
    4.8860   -0.9480   -1.4720 C   0  0  0  0  0  0
    3.9450    0.2420   -1.2570 C   0  0  1  0  0  0
    3.3650    0.2920   -2.1960 H   0  0  0  0  0  0
    3.2200    2.6200   -0.9290 C   0  0  0  0  0  0
    3.5630    3.6310   -0.6820 H   0  0  0  0  0  0
    2.1610    2.2190    0.0690 C   0  0  0  0  0  0
    2.0630    0.6950    2.0500 C   0  0  0  0  0  0
    2.7050    2.6810   -1.8960 H   0  0  0  0  0  0
    1.4070    3.0940    0.5120 O   0  0  0  0  0  0
   -1.2430   -2.4620   -3.4640 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  9  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 46  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 25  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 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
 21 23  1  0  0  0
 21 43  1  0  0  0
 26 51  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 45  2  0  0  0
 32 38  1  0  0  0
 32 45  1  0  0  0
 33 34  1  0  0  0
 33 43  1  0  0  0
 33 46  1  0  0  0
 33 48  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 54  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 52  1  0  0  0
 50 53  2  0  0  0
M  END
> <s_m_entry_id>
947

> <s_m_entry_name>
CamMedNP_druglike.958

> <i_qp_#stars>
2

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   408.453

> <r_qp_dipole>
     4.095

> <r_qp_SASA>
   513.220

> <r_qp_FOSA>
   312.419

> <r_qp_FISA>
    59.246

> <r_qp_PISA>
   141.556

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1058.978

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
    10.500

> <r_qp_dip^2/V>
   0.0158350

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9790070

> <r_qp_QPpolrz>
    36.936

> <r_qp_QPlogPC16>
    10.094

> <r_qp_QPlogPoct>
    18.032

> <r_qp_QPlogPw>
    12.442

> <r_qp_QPlogPo/w>
     0.319

> <r_qp_QPlogS>
     0.937

> <r_qp_CIQPlogS>
    -2.075

> <r_qp_QPlogHERG>
    -3.273

> <r_qp_QPPCaco>
   677.601

> <r_qp_QPlogBB>
     0.490

> <r_qp_QPPMDCK>
   359.363

> <r_qp_QPlogKp>
    -4.079

> <r_qp_IP(eV)>
     8.604

> <r_qp_EA(eV)>
     0.199

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -1.159

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.483

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.598

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
3

> <i_qp_#in56>
16

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
294.569712

$$$$
KN_UB_004
                    3D
 Structure written by MMmdl.
 63 65  0  0  1  0            999 V2000
    1.1430    0.4690   -1.0250 C   0  0  2  0  0  0
   -0.1490    1.1120   -1.0560 O   0  0  0  0  0  0
   -1.0920    0.1420   -1.6330 O   0  0  0  0  0  0
   -1.3940   -0.8070   -0.6010 C   0  0  2  0  0  0
   -0.1160   -1.6050   -0.2740 C   0  0  0  0  0  0
    1.0300   -0.6270    0.0680 C   0  0  1  0  0  0
   -2.5400   -1.6950   -1.0640 C   0  0  0  0  0  0
   -2.3420   -2.4080   -2.3780 C   0  0  0  0  0  0
   -3.2700   -2.8070   -2.7930 H   0  0  0  0  0  0
   -1.6430   -3.2410   -2.2570 H   0  0  0  0  0  0
   -1.9390   -1.7270   -3.1350 H   0  0  0  0  0  0
   -3.6640   -1.7910   -0.3220 C   0  0  0  0  0  0
   -4.8860   -2.6230   -0.5820 C   0  0  0  0  0  0
   -4.7290   -3.3710   -1.3620 H   0  0  0  0  0  0
   -5.9510   -1.7680   -1.0180 O   0  0  0  0  0  0
   -6.7300   -1.2080   -0.0450 C   0  0  0  0  0  0
   -7.8250   -0.3230   -0.6620 C   0  0  2  0  0  0
   -8.9540   -1.2100   -1.2290 C   0  0  0  0  0  0
   -7.2690    0.4310   -1.7680 O   0  0  0  0  0  0
   -6.3220    1.4400   -1.4410 C   0  0  0  0  0  0
   -5.8460    1.7680   -2.3700 H   0  0  0  0  0  0
   -5.5440    1.0680   -0.7700 H   0  0  0  0  0  0
   -6.8250    2.3060   -1.0030 H   0  0  0  0  0  0
   -8.3920    0.5780    0.4510 C   0  0  0  0  0  0
   -7.4200    1.2900    1.0740 F   0  0  0  0  0  0
   -9.0520   -0.1120    1.4100 F   0  0  0  0  0  0
   -9.2700    1.4840   -0.0520 F   0  0  0  0  0  0
   -6.5860   -1.4110    1.1550 O   0  0  0  0  0  0
   -5.1640   -3.1830    0.3190 H   0  0  0  0  0  0
   -3.7220   -1.2200    0.6060 H   0  0  0  0  0  0
   -1.7000   -0.2390    0.2880 H   0  0  0  0  0  0
    0.1780   -2.2220   -1.1300 H   0  0  0  0  0  0
    0.6590   -0.0990    0.9650 H   0  0  0  0  0  0
    2.9900   -2.2400   -0.5130 C   0  0  0  0  0  0
    3.8780   -2.7320   -0.0950 H   0  0  0  0  0  0
    3.3310   -1.7440   -1.4220 H   0  0  0  0  0  0
    2.2860   -3.0300   -0.7900 H   0  0  0  0  0  0
    2.1870   -2.0270    1.8320 C   0  0  0  0  0  0
    1.7720   -1.3740    2.6080 H   0  0  0  0  0  0
    3.1370   -2.4150    2.2180 H   0  0  0  0  0  0
    1.5170   -2.8840    1.7110 H   0  0  0  0  0  0
   -0.3170   -2.2840    0.5610 H   0  0  0  0  0  0
    2.3840   -1.2600    0.5020 C   0  0  0  0  0  0
    3.4160   -0.1450    0.7700 C   0  0  0  0  0  0
    4.4550   -0.3470    1.3930 O   0  0  0  0  0  0
    3.1790    1.2180    0.2360 C   0  0  0  0  0  0
    3.9000    1.9760    0.5180 H   0  0  0  0  0  0
    2.1550    1.4900   -0.5790 C   0  0  0  0  0  0
    2.0450    2.4990   -0.9710 H   0  0  0  0  0  0
    1.5130    0.0310   -2.4510 C   0  0  0  0  0  0
    0.9710   -0.8660   -2.7660 H   0  0  0  0  0  0
    2.5820   -0.1640   -2.5720 H   0  0  0  0  0  0
    1.2480    0.8150   -3.1720 H   0  0  0  0  0  0
   -9.5310   -0.9400   -2.4830 C   0  0  0  0  0  0
   -9.1850   -0.1010   -3.0840 H   0  0  0  0  0  0
  -10.5580   -1.7400   -2.9910 C   0  0  0  0  0  0
  -10.9860   -1.5160   -3.9650 H   0  0  0  0  0  0
  -11.0330   -2.8200   -2.2530 C   0  0  0  0  0  0
  -11.8320   -3.4410   -2.6490 H   0  0  0  0  0  0
  -10.4850   -3.0990   -1.0050 C   0  0  0  0  0  0
  -10.8600   -3.9380   -0.4230 H   0  0  0  0  0  0
   -9.4590   -2.3010   -0.4940 C   0  0  0  0  0  0
   -9.0660   -2.5440    0.4930 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 48  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 42  1  0  0  0
  6 33  1  0  0  0
  6 43  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
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 29  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 28  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 24  1  0  0  0
 18 54  2  0  0  0
 18 62  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
 24 26  1  0  0  0
 24 27  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 34 43  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 38 43  1  0  0  0
 43 44  1  0  0  0
 44 45  2  0  0  0
 44 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 56 57  1  0  0  0
 56 58  2  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 60 61  1  0  0  0
 60 62  2  0  0  0
 62 63  1  0  0  0
M  END
> <s_m_entry_id>
948

> <s_m_entry_name>
CamMedNP_druglike.959

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   482.496

> <r_qp_dipole>
     5.825

> <r_qp_SASA>
   759.837

> <r_qp_FOSA>
   351.098

> <r_qp_FISA>
    83.623

> <r_qp_PISA>
   242.343

> <r_qp_WPSA>
    82.772

> <r_qp_volume>
  1415.995

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.450

> <r_qp_dip^2/V>
   0.0239610

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8025760

> <r_qp_QPpolrz>
    48.976

> <r_qp_QPlogPC16>
    13.163

> <r_qp_QPlogPoct>
    20.247

> <r_qp_QPlogPw>
     8.824

> <r_qp_QPlogPo/w>
     5.413

> <r_qp_QPlogS>
    -6.623

> <r_qp_CIQPlogS>
    -6.963

> <r_qp_QPlogHERG>
    -5.882

> <r_qp_QPPCaco>
  1595.512

> <r_qp_QPlogBB>
    -0.460

> <r_qp_QPPMDCK>
  2328.559

> <r_qp_QPlogKp>
    -1.631

> <r_qp_IP(eV)>
    10.019

> <r_qp_EA(eV)>
     0.450

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.748

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    82.772

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.623

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.00269

$$$$
KN_UB_005
                    3D
 Structure written by MMmdl.
 63 65  0  0  1  0            999 V2000
    1.5880   -0.0970   -1.6230 C   0  0  2  0  0  0
    0.4790    0.5470   -2.2880 O   0  0  0  0  0  0
   -0.5290   -0.4950   -2.5390 O   0  0  0  0  0  0
   -1.1920   -0.7430   -1.2900 C   0  0  2  0  0  0
   -0.1790   -1.3510   -0.2990 C   0  0  0  0  0  0
    1.0630   -0.4400   -0.2040 C   0  0  1  0  0  0
   -2.3800   -1.6680   -1.5220 C   0  0  0  0  0  0
   -2.1520   -2.8090   -2.4800 C   0  0  0  0  0  0
   -2.9310   -3.5730   -2.4310 H   0  0  0  0  0  0
   -1.2080   -3.3190   -2.2600 H   0  0  0  0  0  0
   -2.1100   -2.4370   -3.5090 H   0  0  0  0  0  0
   -3.5430   -1.4540   -0.8700 C   0  0  0  0  0  0
   -4.8080   -2.2550   -0.9730 C   0  0  0  0  0  0
   -4.8690   -2.8050   -1.9160 H   0  0  0  0  0  0
   -5.9440   -1.3720   -0.9640 O   0  0  0  0  0  0
   -6.5480   -1.1600    0.2440 C   0  0  0  0  0  0
   -8.6880    0.3110    3.2600 H   0  0  0  0  0  0
   -8.3170    1.5800    2.0910 H   0  0  0  0  0  0
   -7.0670    0.3770    2.5520 H   0  0  0  0  0  0
   -6.1110   -1.5800    1.3090 O   0  0  0  0  0  0
   -7.8600   -0.3640    0.0830 C   0  0  1  0  0  0
   -7.4290    1.0320   -0.4070 C   0  0  0  0  0  0
   -6.4830    1.5760    0.3990 F   0  0  0  0  0  0
   -8.4720    1.8980   -0.4260 F   0  0  0  0  0  0
   -6.9060    1.0210   -1.6550 F   0  0  0  0  0  0
   -8.8040   -1.1280   -0.8660 C   0  0  0  0  0  0
   -8.6090   -0.3240    1.3220 O   0  0  0  0  0  0
   -4.8660   -2.9880   -0.1610 H   0  0  0  0  0  0
   -3.5960   -0.6220   -0.1680 H   0  0  0  0  0  0
   -1.5470    0.2230   -0.9080 H   0  0  0  0  0  0
    0.1250   -2.3500   -0.6270 H   0  0  0  0  0  0
    0.6560    0.5100    0.1880 H   0  0  0  0  0  0
    2.7480   -2.2600    0.5920 C   0  0  0  0  0  0
    3.4110   -2.5390    1.4200 H   0  0  0  0  0  0
    3.3620   -2.3170   -0.3070 H   0  0  0  0  0  0
    1.9690   -3.0260    0.5320 H   0  0  0  0  0  0
    1.5720   -0.8210    2.2470 C   0  0  0  0  0  0
    1.1460    0.1630    2.4740 H   0  0  0  0  0  0
    2.3410   -1.0170    3.0040 H   0  0  0  0  0  0
    0.7900   -1.5740    2.3850 H   0  0  0  0  0  0
   -0.6570   -1.4650    0.6800 H   0  0  0  0  0  0
    2.1600   -0.8590    0.8170 C   0  0  0  0  0  0
    3.3170    0.1580    0.7700 C   0  0  0  0  0  0
    4.1450    0.2540    1.6720 O   0  0  0  0  0  0
    3.4760    1.0340   -0.4160 C   0  0  0  0  0  0
    4.2770    1.7640   -0.3700 H   0  0  0  0  0  0
    2.6990    0.9120   -1.4970 C   0  0  0  0  0  0
    2.8780    1.5600   -2.3520 H   0  0  0  0  0  0
    2.0950   -1.2490   -2.5050 C   0  0  0  0  0  0
    1.4420   -2.1260   -2.4620 H   0  0  0  0  0  0
    3.1060   -1.5740   -2.2430 H   0  0  0  0  0  0
    2.1220   -0.9410   -3.5580 H   0  0  0  0  0  0
   -9.3250   -0.5790   -2.0490 C   0  0  0  0  0  0
   -9.0950    0.4360   -2.3620 H   0  0  0  0  0  0
  -10.1670   -1.3280   -2.8780 C   0  0  0  0  0  0
  -10.5560   -0.8870   -3.7920 H   0  0  0  0  0  0
  -10.5100   -2.6340   -2.5380 C   0  0  0  0  0  0
  -11.1660   -3.2110   -3.1850 H   0  0  0  0  0  0
  -10.0190   -3.1940   -1.3640 C   0  0  0  0  0  0
  -10.2930   -4.2090   -1.0890 H   0  0  0  0  0  0
   -8.8200   -2.9060    0.3870 H   0  0  0  0  0  0
   -8.1290    0.5340    2.3470 C   0  0  0  0  0  0
   -9.1790   -2.4480   -0.5350 C   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 47  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 41  1  0  0  0
  6 32  1  0  0  0
  6 42  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
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 28  1  0  0  0
 15 16  1  0  0  0
 16 20  2  0  0  0
 16 21  1  0  0  0
 17 62  1  0  0  0
 18 62  1  0  0  0
 19 62  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 53  2  0  0  0
 26 63  1  0  0  0
 27 62  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 33 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 37 42  1  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
 43 45  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 55 56  1  0  0  0
 55 57  2  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 59 60  1  0  0  0
 59 63  2  0  0  0
 61 63  1  0  0  0
M  END
> <s_m_entry_id>
949

> <s_m_entry_name>
CamMedNP_druglike.960

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   482.496

> <r_qp_dipole>
     5.377

> <r_qp_SASA>
   761.042

> <r_qp_FOSA>
   357.785

> <r_qp_FISA>
    85.676

> <r_qp_PISA>
   245.717

> <r_qp_WPSA>
    71.864

> <r_qp_volume>
  1413.313

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.450

> <r_qp_dip^2/V>
   0.0204540

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8002920

> <r_qp_QPpolrz>
    48.901

> <r_qp_QPlogPC16>
    13.256

> <r_qp_QPlogPoct>
    20.122

> <r_qp_QPlogPw>
     8.860

> <r_qp_QPlogPo/w>
     5.343

> <r_qp_QPlogS>
    -6.598

> <r_qp_CIQPlogS>
    -6.963

> <r_qp_QPlogHERG>
    -5.935

> <r_qp_QPPCaco>
  1525.583

> <r_qp_QPlogBB>
    -0.514

> <r_qp_QPPMDCK>
  1933.281

> <r_qp_QPlogKp>
    -1.657

> <r_qp_IP(eV)>
    10.039

> <r_qp_EA(eV)>
     0.404

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.741

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    71.864

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.560

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
34

> <r_qp_Jm>
0.002682

$$$$
JFA_UY_081
                    3D
 Structure written by MMmdl.
 66 72  0  0  1  0            999 V2000
    0.5600    0.9270   -0.2630 C   0  0  0  0  0  0
   -0.8070    1.2010   -0.4630 C   0  0  0  0  0  0
   -1.1300    2.1790   -0.8140 H   0  0  0  0  0  0
   -1.7800    0.2320   -0.2180 C   0  0  0  0  0  0
   -2.8290    0.4630   -0.3780 H   0  0  0  0  0  0
   -1.3990   -1.0250    0.2310 C   0  0  0  0  0  0
   -2.1520   -1.7850    0.4250 H   0  0  0  0  0  0
   -0.0470   -1.3130    0.4300 C   0  0  0  0  0  0
    0.2030   -2.3100    0.7780 H   0  0  0  0  0  0
    0.9440   -0.3450    0.1860 C   0  0  0  0  0  0
    2.3290   -0.6240    0.3770 N   0  0  0  0  0  0
    2.7420   -1.9420    0.8450 C   0  0  0  0  0  0
    3.8270   -2.0170    0.9540 H   0  0  0  0  0  0
    2.4270   -2.7000    0.1200 H   0  0  0  0  0  0
    2.2940   -2.1380    1.8240 H   0  0  0  0  0  0
    3.3170    0.3310    0.1270 C   0  0  0  0  0  0
    4.5170    0.0980    0.2670 O   0  0  0  0  0  0
    2.8860    1.6870   -0.3300 C   0  0  0  0  0  0
    1.5820    1.9570   -0.5140 C   0  0  0  0  0  0
    3.9780    2.7340   -0.4670 C   0  0  1  0  0  0
    4.9160    2.3710   -0.0380 H   0  0  0  0  0  0
    4.2080    3.2390   -1.9090 C   0  0  2  0  0  0
    4.7000    4.2210   -1.7880 H   0  0  0  0  0  0
    1.9020    4.1950   -1.5380 C   0  0  2  0  0  0
    0.8950    5.2220   -2.0740 C   0  0  0  0  0  0
    1.3760    6.0090   -2.6610 H   0  0  0  0  0  0
    0.3640    5.7130   -1.2490 H   0  0  0  0  0  0
    0.0980    4.7430   -2.6490 H   0  0  0  0  0  0
    1.0630    3.1630   -0.9460 O   0  0  0  0  0  0
    2.6580    4.8990   -0.3810 C   0  0  0  0  0  0
    1.9520    5.3210    0.3460 H   0  0  0  0  0  0
    3.2320    5.7450   -0.7820 H   0  0  0  0  0  0
    3.5950    3.9620    0.3840 C   0  0  0  0  0  0
    4.4990    4.5220    0.6570 H   0  0  0  0  0  0
    3.1380    3.6560    1.3340 H   0  0  0  0  0  0
    2.8520    3.5250   -2.6300 C   0  0  1  0  0  0
    2.3800    2.5680   -2.8930 H   0  0  0  0  0  0
    5.1840    2.4880   -2.8330 C   0  0  0  0  0  0
    4.6870    1.1430   -3.3790 C   0  0  0  0  0  0
    3.7890    1.2440   -3.9960 H   0  0  0  0  0  0
    4.4760    0.4310   -2.5770 H   0  0  0  0  0  0
    5.4420    0.6960   -4.0380 H   0  0  0  0  0  0
    6.5430    2.2580   -2.1530 C   0  0  0  0  0  0
    6.4880    1.5080   -1.3580 H   0  0  0  0  0  0
    6.9320    3.1910   -1.7280 H   0  0  0  0  0  0
    7.2900    1.9220   -2.8820 H   0  0  0  0  0  0
    5.4780    3.3730   -3.9430 O   0  0  0  0  0  0
    4.4260    4.0700   -4.5110 C   0  0  0  0  0  0
    3.1840    4.1250   -3.9940 C   0  0  0  0  0  0
    4.7710    4.7640   -5.7610 C   0  0  0  0  0  0
    3.7640    5.4080   -6.4930 C   0  0  0  0  0  0
    2.4150    5.2720   -6.0620 N   0  0  0  0  0  0
    1.3380    5.8700   -6.8400 C   0  0  0  0  0  0
    0.3630    5.7120   -6.3700 H   0  0  0  0  0  0
    1.3140    5.4150   -7.8360 H   0  0  0  0  0  0
    1.4980    6.9500   -6.9150 H   0  0  0  0  0  0
    2.0860    4.5280   -4.9250 C   0  0  0  0  0  0
    0.9380    4.1640   -4.6880 O   0  0  0  0  0  0
    6.1020    4.8350   -6.2120 C   0  0  0  0  0  0
    6.9000    4.3470   -5.6570 H   0  0  0  0  0  0
    6.4310    5.5400   -7.3700 C   0  0  0  0  0  0
    7.4640    5.5860   -7.7040 H   0  0  0  0  0  0
    5.4340    6.1850   -8.0900 C   0  0  0  0  0  0
    5.6840    6.7360   -8.9930 H   0  0  0  0  0  0
    4.1080    6.1190   -7.6560 C   0  0  0  0  0  0
    3.3590    6.6270   -8.2560 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 20  1  0  0  0
 19 29  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 33  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 22 38  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 30  1  0  0  0
 24 36  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  1  0  0  0
 36 49  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 48 49  2  0  0  0
 48 50  1  0  0  0
 49 57  1  0  0  0
 50 51  2  0  0  0
 50 59  1  0  0  0
 51 52  1  0  0  0
 51 65  1  0  0  0
 52 53  1  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  2  0  0  0
 59 60  1  0  0  0
 59 61  2  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 63 64  1  0  0  0
 63 65  2  0  0  0
 65 66  1  0  0  0
M  END
> <s_m_entry_id>
950

> <s_m_entry_name>
CamMedNP_druglike.961

> <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>
   482.578

> <r_qp_dipole>
     2.133

> <r_qp_SASA>
   723.478

> <r_qp_FOSA>
   375.465

> <r_qp_FISA>
    44.298

> <r_qp_PISA>
   303.715

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1401.335

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.500

> <r_qp_dip^2/V>
   0.0032460

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8370810

> <r_qp_QPpolrz>
    52.828

> <r_qp_QPlogPC16>
    13.624

> <r_qp_QPlogPoct>
    21.721

> <r_qp_QPlogPw>
    11.215

> <r_qp_QPlogPo/w>
     4.834

> <r_qp_QPlogS>
    -6.000

> <r_qp_CIQPlogS>
    -7.067

> <r_qp_QPlogHERG>
    -5.617

> <r_qp_QPPCaco>
  3765.492

> <r_qp_QPlogBB>
     0.142

> <r_qp_QPPMDCK>
  2073.696

> <r_qp_QPlogKp>
    -1.266

> <r_qp_IP(eV)>
     8.745

> <r_qp_EA(eV)>
     0.582

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.680

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.058

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
29

> <i_qp_#in34>
0

> <i_qp_#in56>
28

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
36

> <r_qp_Jm>
0.026148

$$$$
JFA_UY_082
                    3D
 Structure written by MMmdl.
 66 72  0  0  1  0            999 V2000
    0.5600    0.9270   -0.2630 C   0  0  0  0  0  0
   -0.8070    1.2010   -0.4630 C   0  0  0  0  0  0
   -1.1300    2.1790   -0.8140 H   0  0  0  0  0  0
   -1.7800    0.2320   -0.2180 C   0  0  0  0  0  0
   -2.8290    0.4630   -0.3780 H   0  0  0  0  0  0
   -1.3990   -1.0250    0.2310 C   0  0  0  0  0  0
   -2.1520   -1.7850    0.4250 H   0  0  0  0  0  0
   -0.0470   -1.3130    0.4300 C   0  0  0  0  0  0
    0.2030   -2.3100    0.7780 H   0  0  0  0  0  0
    0.9440   -0.3450    0.1860 C   0  0  0  0  0  0
    2.3290   -0.6240    0.3770 N   0  0  0  0  0  0
    2.7420   -1.9420    0.8450 C   0  0  0  0  0  0
    3.8270   -2.0170    0.9540 H   0  0  0  0  0  0
    2.4270   -2.7000    0.1200 H   0  0  0  0  0  0
    2.2940   -2.1380    1.8240 H   0  0  0  0  0  0
    3.3170    0.3310    0.1270 C   0  0  0  0  0  0
    4.5170    0.0980    0.2670 O   0  0  0  0  0  0
    2.8860    1.6870   -0.3300 C   0  0  0  0  0  0
    1.5820    1.9570   -0.5140 C   0  0  0  0  0  0
    3.9780    2.7340   -0.4670 C   0  0  1  0  0  0
    4.9160    2.3710   -0.0380 H   0  0  0  0  0  0
    4.2080    3.2390   -1.9090 C   0  0  2  0  0  0
    4.7000    4.2210   -1.7880 H   0  0  0  0  0  0
    1.9020    4.1950   -1.5380 C   0  0  2  0  0  0
    0.8950    5.2220   -2.0740 C   0  0  0  0  0  0
    1.3760    6.0090   -2.6610 H   0  0  0  0  0  0
    0.3640    5.7130   -1.2490 H   0  0  0  0  0  0
    0.0980    4.7430   -2.6490 H   0  0  0  0  0  0
    1.0630    3.1630   -0.9460 O   0  0  0  0  0  0
    2.6580    4.8990   -0.3810 C   0  0  0  0  0  0
    1.9520    5.3210    0.3460 H   0  0  0  0  0  0
    3.2320    5.7450   -0.7820 H   0  0  0  0  0  0
    3.5950    3.9620    0.3840 C   0  0  0  0  0  0
    4.4990    4.5220    0.6570 H   0  0  0  0  0  0
    3.1380    3.6560    1.3340 H   0  0  0  0  0  0
    2.8520    3.5250   -2.6300 C   0  0  1  0  0  0
    2.3800    2.5680   -2.8930 H   0  0  0  0  0  0
    5.1840    2.4880   -2.8330 C   0  0  0  0  0  0
    4.6870    1.1430   -3.3790 C   0  0  0  0  0  0
    3.7890    1.2440   -3.9960 H   0  0  0  0  0  0
    4.4760    0.4310   -2.5770 H   0  0  0  0  0  0
    5.4420    0.6960   -4.0380 H   0  0  0  0  0  0
    6.5430    2.2580   -2.1530 C   0  0  0  0  0  0
    6.4880    1.5080   -1.3580 H   0  0  0  0  0  0
    6.9320    3.1910   -1.7280 H   0  0  0  0  0  0
    7.2900    1.9220   -2.8820 H   0  0  0  0  0  0
    5.4780    3.3730   -3.9430 O   0  0  0  0  0  0
    4.4260    4.0700   -4.5110 C   0  0  0  0  0  0
    3.1840    4.1250   -3.9940 C   0  0  0  0  0  0
    4.7710    4.7640   -5.7610 C   0  0  0  0  0  0
    3.7640    5.4080   -6.4930 C   0  0  0  0  0  0
    2.4150    5.2720   -6.0620 N   0  0  0  0  0  0
    1.3380    5.8700   -6.8400 C   0  0  0  0  0  0
    0.3630    5.7120   -6.3700 H   0  0  0  0  0  0
    1.3140    5.4150   -7.8360 H   0  0  0  0  0  0
    1.4980    6.9500   -6.9150 H   0  0  0  0  0  0
    2.0860    4.5280   -4.9250 C   0  0  0  0  0  0
    0.9380    4.1640   -4.6880 O   0  0  0  0  0  0
    6.1020    4.8350   -6.2120 C   0  0  0  0  0  0
    6.9000    4.3470   -5.6570 H   0  0  0  0  0  0
    6.4310    5.5400   -7.3700 C   0  0  0  0  0  0
    7.4640    5.5860   -7.7040 H   0  0  0  0  0  0
    5.4340    6.1850   -8.0900 C   0  0  0  0  0  0
    5.6840    6.7360   -8.9930 H   0  0  0  0  0  0
    4.1080    6.1190   -7.6560 C   0  0  0  0  0  0
    3.3590    6.6270   -8.2560 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 20  1  0  0  0
 19 29  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 33  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 22 38  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 30  1  0  0  0
 24 36  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  1  0  0  0
 36 49  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 48 49  2  0  0  0
 48 50  1  0  0  0
 49 57  1  0  0  0
 50 51  2  0  0  0
 50 59  1  0  0  0
 51 52  1  0  0  0
 51 65  1  0  0  0
 52 53  1  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  2  0  0  0
 59 60  1  0  0  0
 59 61  2  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 63 64  1  0  0  0
 63 65  2  0  0  0
 65 66  1  0  0  0
M  END
> <s_m_entry_id>
951

> <s_m_entry_name>
CamMedNP_druglike.962

> <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>
   482.578

> <r_qp_dipole>
     2.133

> <r_qp_SASA>
   723.478

> <r_qp_FOSA>
   375.465

> <r_qp_FISA>
    44.298

> <r_qp_PISA>
   303.715

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1401.335

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.500

> <r_qp_dip^2/V>
   0.0032460

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8370810

> <r_qp_QPpolrz>
    52.828

> <r_qp_QPlogPC16>
    13.624

> <r_qp_QPlogPoct>
    21.721

> <r_qp_QPlogPw>
    11.215

> <r_qp_QPlogPo/w>
     4.834

> <r_qp_QPlogS>
    -6.000

> <r_qp_CIQPlogS>
    -7.067

> <r_qp_QPlogHERG>
    -5.617

> <r_qp_QPPCaco>
  3765.492

> <r_qp_QPlogBB>
     0.142

> <r_qp_QPPMDCK>
  2073.696

> <r_qp_QPlogKp>
    -1.266

> <r_qp_IP(eV)>
     8.745

> <r_qp_EA(eV)>
     0.582

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.680

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.058

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
29

> <i_qp_#in34>
0

> <i_qp_#in56>
28

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
36

> <r_qp_Jm>
0.026148

$$$$
JFA_UY_083
                    3D
 Structure written by MMmdl.
 66 72  0  0  1  0            999 V2000
    0.5600    0.9270   -0.2630 C   0  0  0  0  0  0
   -0.8070    1.2010   -0.4630 C   0  0  0  0  0  0
   -1.1300    2.1790   -0.8140 H   0  0  0  0  0  0
   -1.7800    0.2320   -0.2180 C   0  0  0  0  0  0
   -2.8290    0.4630   -0.3780 H   0  0  0  0  0  0
   -1.3990   -1.0250    0.2310 C   0  0  0  0  0  0
   -2.1520   -1.7850    0.4250 H   0  0  0  0  0  0
   -0.0470   -1.3130    0.4300 C   0  0  0  0  0  0
    0.2030   -2.3100    0.7780 H   0  0  0  0  0  0
    0.9440   -0.3450    0.1860 C   0  0  0  0  0  0
    2.3290   -0.6240    0.3770 N   0  0  0  0  0  0
    2.7420   -1.9420    0.8450 C   0  0  0  0  0  0
    3.8270   -2.0170    0.9540 H   0  0  0  0  0  0
    2.4270   -2.7000    0.1200 H   0  0  0  0  0  0
    2.2940   -2.1380    1.8240 H   0  0  0  0  0  0
    3.3170    0.3310    0.1270 C   0  0  0  0  0  0
    4.5170    0.0980    0.2670 O   0  0  0  0  0  0
    2.8860    1.6870   -0.3300 C   0  0  0  0  0  0
    1.5820    1.9570   -0.5140 C   0  0  0  0  0  0
    3.9780    2.7340   -0.4670 C   0  0  1  0  0  0
    4.9160    2.3710   -0.0380 H   0  0  0  0  0  0
    4.2080    3.2390   -1.9090 C   0  0  2  0  0  0
    4.7000    4.2210   -1.7880 H   0  0  0  0  0  0
    1.9020    4.1950   -1.5380 C   0  0  2  0  0  0
    0.8950    5.2220   -2.0740 C   0  0  0  0  0  0
    1.3760    6.0090   -2.6610 H   0  0  0  0  0  0
    0.3640    5.7130   -1.2490 H   0  0  0  0  0  0
    0.0980    4.7430   -2.6490 H   0  0  0  0  0  0
    1.0630    3.1630   -0.9460 O   0  0  0  0  0  0
    2.6580    4.8990   -0.3810 C   0  0  0  0  0  0
    1.9520    5.3210    0.3460 H   0  0  0  0  0  0
    3.2320    5.7450   -0.7820 H   0  0  0  0  0  0
    3.5950    3.9620    0.3840 C   0  0  0  0  0  0
    4.4990    4.5220    0.6570 H   0  0  0  0  0  0
    3.1380    3.6560    1.3340 H   0  0  0  0  0  0
    2.8520    3.5250   -2.6300 C   0  0  1  0  0  0
    2.3800    2.5680   -2.8930 H   0  0  0  0  0  0
    5.1840    2.4880   -2.8330 C   0  0  0  0  0  0
    4.6870    1.1430   -3.3790 C   0  0  0  0  0  0
    3.7890    1.2440   -3.9960 H   0  0  0  0  0  0
    4.4760    0.4310   -2.5770 H   0  0  0  0  0  0
    5.4420    0.6960   -4.0380 H   0  0  0  0  0  0
    6.5430    2.2580   -2.1530 C   0  0  0  0  0  0
    6.4880    1.5080   -1.3580 H   0  0  0  0  0  0
    6.9320    3.1910   -1.7280 H   0  0  0  0  0  0
    7.2900    1.9220   -2.8820 H   0  0  0  0  0  0
    5.4780    3.3730   -3.9430 O   0  0  0  0  0  0
    4.4260    4.0700   -4.5110 C   0  0  0  0  0  0
    3.1840    4.1250   -3.9940 C   0  0  0  0  0  0
    4.7710    4.7640   -5.7610 C   0  0  0  0  0  0
    3.7640    5.4080   -6.4930 C   0  0  0  0  0  0
    2.4150    5.2720   -6.0620 N   0  0  0  0  0  0
    1.3380    5.8700   -6.8400 C   0  0  0  0  0  0
    0.3630    5.7120   -6.3700 H   0  0  0  0  0  0
    1.3140    5.4150   -7.8360 H   0  0  0  0  0  0
    1.4980    6.9500   -6.9150 H   0  0  0  0  0  0
    2.0860    4.5280   -4.9250 C   0  0  0  0  0  0
    0.9380    4.1640   -4.6880 O   0  0  0  0  0  0
    6.1020    4.8350   -6.2120 C   0  0  0  0  0  0
    6.9000    4.3470   -5.6570 H   0  0  0  0  0  0
    6.4310    5.5400   -7.3700 C   0  0  0  0  0  0
    7.4640    5.5860   -7.7040 H   0  0  0  0  0  0
    5.4340    6.1850   -8.0900 C   0  0  0  0  0  0
    5.6840    6.7360   -8.9930 H   0  0  0  0  0  0
    4.1080    6.1190   -7.6560 C   0  0  0  0  0  0
    3.3590    6.6270   -8.2560 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 20  1  0  0  0
 19 29  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 33  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 22 38  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 30  1  0  0  0
 24 36  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  1  0  0  0
 36 49  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 48 49  2  0  0  0
 48 50  1  0  0  0
 49 57  1  0  0  0
 50 51  2  0  0  0
 50 59  1  0  0  0
 51 52  1  0  0  0
 51 65  1  0  0  0
 52 53  1  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  2  0  0  0
 59 60  1  0  0  0
 59 61  2  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 63 64  1  0  0  0
 63 65  2  0  0  0
 65 66  1  0  0  0
M  END
> <s_m_entry_id>
952

> <s_m_entry_name>
CamMedNP_druglike.963

> <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>
   482.578

> <r_qp_dipole>
     2.133

> <r_qp_SASA>
   723.478

> <r_qp_FOSA>
   375.465

> <r_qp_FISA>
    44.298

> <r_qp_PISA>
   303.715

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1401.335

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.500

> <r_qp_dip^2/V>
   0.0032460

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8370810

> <r_qp_QPpolrz>
    52.828

> <r_qp_QPlogPC16>
    13.624

> <r_qp_QPlogPoct>
    21.721

> <r_qp_QPlogPw>
    11.215

> <r_qp_QPlogPo/w>
     4.834

> <r_qp_QPlogS>
    -6.000

> <r_qp_CIQPlogS>
    -7.067

> <r_qp_QPlogHERG>
    -5.617

> <r_qp_QPPCaco>
  3765.492

> <r_qp_QPlogBB>
     0.142

> <r_qp_QPPMDCK>
  2073.696

> <r_qp_QPlogKp>
    -1.266

> <r_qp_IP(eV)>
     8.745

> <r_qp_EA(eV)>
     0.582

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.680

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.058

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
29

> <i_qp_#in34>
0

> <i_qp_#in56>
28

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
36

> <r_qp_Jm>
0.026148

$$$$
JFA_UY_080
                    3D
 Structure written by MMmdl.
 66 71  0  0  1  0            999 V2000
    1.0650    1.2670    0.0290 C   0  0  0  0  0  0
   -0.2780    1.6850   -0.0120 C   0  0  0  0  0  0
   -0.5300    2.7020   -0.3050 H   0  0  0  0  0  0
   -1.3120    0.8110    0.3200 C   0  0  0  0  0  0
   -2.3440    1.1490    0.2830 H   0  0  0  0  0  0
   -1.0160   -0.4920    0.7000 C   0  0  0  0  0  0
   -1.8180   -1.1780    0.9600 H   0  0  0  0  0  0
    0.3130   -0.9200    0.7470 C   0  0  0  0  0  0
    0.4950   -1.9470    1.0500 H   0  0  0  0  0  0
    1.3660   -0.0500    0.4140 C   0  0  0  0  0  0
    2.7300   -0.4680    0.4530 N   0  0  0  0  0  0
    3.0570   -1.8340    0.8420 C   0  0  0  0  0  0
    4.1350   -2.0170    0.8260 H   0  0  0  0  0  0
    2.5890   -2.5340    0.1420 H   0  0  0  0  0  0
    2.7020   -2.0170    1.8610 H   0  0  0  0  0  0
    3.7790    0.4000    0.1270 C   0  0  0  0  0  0
    4.9600    0.0620    0.1410 O   0  0  0  0  0  0
    3.4310    1.7900   -0.2670 C   0  0  0  0  0  0
    2.1560    2.1870   -0.3220 C   0  0  0  0  0  0
    1.7530    3.4440   -0.7100 O   0  0  0  0  0  0
    4.5650    2.6910   -0.6690 C   0  0  1  0  0  0
    5.2800    2.1190   -1.2760 H   0  0  0  0  0  0
    4.0480    3.8700   -1.5120 C   0  0  1  0  0  0
    3.7300    3.4360   -2.4760 H   0  0  0  0  0  0
    2.7510    4.4740   -0.8940 C   0  0  0  0  0  0
    2.0960    5.4560   -1.8870 C   0  0  0  0  0  0
    2.6790    6.3720   -2.0190 H   0  0  0  0  0  0
    1.0950    5.7440   -1.5450 H   0  0  0  0  0  0
    1.9580    4.9860   -2.8670 H   0  0  0  0  0  0
    2.9060    5.2010    0.4490 C   0  0  0  0  0  0
    3.2440    4.5300    1.2440 H   0  0  0  0  0  0
    1.9360    5.5830    0.7900 H   0  0  0  0  0  0
    3.5900    6.0510    0.3820 H   0  0  0  0  0  0
    5.2460    3.0980    0.5240 O   0  0  0  0  0  0
    6.0710    4.1990    0.4490 C   0  0  0  0  0  0
    6.0890    5.0520   -0.5810 C   0  0  0  0  0  0
    5.2040    4.8630   -1.7900 C   0  0  1  0  0  0
    6.0380    4.3470   -2.9560 C   0  0  0  0  0  0
    6.7000    3.5150   -2.7130 H   0  0  0  0  0  0
    6.0530    4.8010   -4.2250 C   0  0  0  0  0  0
    6.9720    4.1830   -5.2460 C   0  0  0  0  0  0
    7.5850    3.3790   -4.8250 H   0  0  0  0  0  0
    7.6510    4.9400   -5.6520 H   0  0  0  0  0  0
    6.3910    3.7580   -6.0720 H   0  0  0  0  0  0
    5.2050    5.9220   -4.7590 C   0  0  0  0  0  0
    4.4530    6.2780   -4.0530 H   0  0  0  0  0  0
    4.6660    5.5900   -5.6530 H   0  0  0  0  0  0
    5.8370    6.7720   -5.0350 H   0  0  0  0  0  0
    4.7770    5.8350   -2.0440 H   0  0  0  0  0  0
    6.9300    4.4160    1.6200 C   0  0  0  0  0  0
    7.7680    5.5430    1.6670 C   0  0  0  0  0  0
    7.7600    6.4610    0.5740 N   0  0  0  0  0  0
    8.6210    7.6370    0.6130 C   0  0  0  0  0  0
    8.5200    8.2490   -0.2880 H   0  0  0  0  0  0
    9.6660    7.3210    0.6840 H   0  0  0  0  0  0
    8.3480    8.2590    1.4720 H   0  0  0  0  0  0
    6.9440    6.2740   -0.5460 C   0  0  0  0  0  0
    6.8950    7.0720   -1.4790 O   0  0  0  0  0  0
    6.9350    3.5070    2.6930 C   0  0  0  0  0  0
    6.3000    2.6230    2.6730 H   0  0  0  0  0  0
    7.7550    3.7100    3.8010 C   0  0  0  0  0  0
    7.7480    2.9970    4.6210 H   0  0  0  0  0  0
    8.5820    4.8260    3.8510 C   0  0  0  0  0  0
    9.2240    4.9890    4.7120 H   0  0  0  0  0  0
    8.5890    5.7360    2.7920 C   0  0  0  0  0  0
    9.2510    6.5930    2.8760 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  1  0  0  0
 21 34  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 37  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
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 50  1  0  0  0
 36 37  1  0  0  0
 36 57  1  0  0  0
 37 38  1  0  0  0
 37 49  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 50 51  2  0  0  0
 50 59  1  0  0  0
 51 52  1  0  0  0
 51 65  1  0  0  0
 52 53  1  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 57 58  2  0  0  0
 59 60  1  0  0  0
 59 61  2  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 63 64  1  0  0  0
 63 65  2  0  0  0
 65 66  1  0  0  0
M  END
> <s_m_entry_id>
953

> <s_m_entry_name>
CamMedNP_druglike.964

> <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>
   482.578

> <r_qp_dipole>
     4.534

> <r_qp_SASA>
   751.509

> <r_qp_FOSA>
   397.059

> <r_qp_FISA>
    54.715

> <r_qp_PISA>
   299.734

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1462.002

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.500

> <r_qp_dip^2/V>
   0.0140590

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8289530

> <r_qp_QPpolrz>
    54.576

> <r_qp_QPlogPC16>
    14.218

> <r_qp_QPlogPoct>
    22.485

> <r_qp_QPlogPw>
    11.106

> <r_qp_QPlogPo/w>
     5.153

> <r_qp_QPlogS>
    -6.368

> <r_qp_CIQPlogS>
    -7.142

> <r_qp_QPlogHERG>
    -5.729

> <r_qp_QPPCaco>
  2999.437

> <r_qp_QPlogBB>
    -0.028

> <r_qp_QPPMDCK>
  1621.711

> <r_qp_QPlogKp>
    -1.376

> <r_qp_IP(eV)>
     8.699

> <r_qp_EA(eV)>
     0.700

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.813

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.498

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
0

> <i_qp_#in56>
26

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
36

> <r_qp_Jm>
0.008691

$$$$
PTA_UDS_074_1
                    3D
 Structure written by MMmdl.
 59 60  0  0  1  0            999 V2000
    1.0790    0.6310    0.5540 C   0  0  0  0  0  0
    1.8120    1.4180    0.7320 H   0  0  0  0  0  0
   -0.0080    0.5210    1.4180 C   0  0  0  0  0  0
   -0.1090    1.2080    2.2540 H   0  0  0  0  0  0
   -0.9670   -0.4650    1.1890 C   0  0  0  0  0  0
   -2.0950   -0.5050    2.0220 O   0  0  0  0  0  0
   -0.8830   -1.3420    0.0950 C   0  0  0  0  0  0
    0.2550   -1.2430   -0.7400 C   0  0  0  0  0  0
    1.2230   -0.2450   -0.5340 C   0  0  0  0  0  0
    2.3860    0.0190   -1.4260 C   0  0  0  0  0  0
    3.0440   -1.1240   -2.1660 C   0  0  0  0  0  0
    4.4470   -0.7580   -2.6540 C   0  0  0  0  0  0
    5.0820   -1.9160   -3.3840 C   0  0  0  0  0  0
    5.0810   -0.4620   -1.8080 H   0  0  0  0  0  0
    4.4100    0.1160   -3.3170 H   0  0  0  0  0  0
    2.4210   -1.3810   -3.0290 H   0  0  0  0  0  0
    3.1170   -1.9840   -1.4930 H   0  0  0  0  0  0
    2.7920    1.1750   -1.5280 O   0  0  0  0  0  0
    5.7930   -2.8960   -2.6800 C   0  0  0  0  0  0
    5.9130   -2.8160   -1.6010 H   0  0  0  0  0  0
    6.3500   -3.9930   -3.3470 C   0  0  0  0  0  0
    6.8910   -4.7250   -2.7580 H   0  0  0  0  0  0
    6.1980   -4.1240   -4.7280 C   0  0  0  0  0  0
    6.6850   -5.1450   -5.4980 O   0  0  0  0  0  0
    7.4140   -6.1650   -4.8270 C   0  0  0  0  0  0
    7.7300   -6.8980   -5.5760 H   0  0  0  0  0  0
    6.7860   -6.6860   -4.0980 H   0  0  0  0  0  0
    8.3170   -5.7610   -4.3560 H   0  0  0  0  0  0
    5.4860   -3.1490   -5.4310 C   0  0  0  0  0  0
    5.3620   -3.2440   -6.5070 H   0  0  0  0  0  0
    4.9300   -2.0530   -4.7680 C   0  0  0  0  0  0
    4.3770   -1.3120   -5.3380 H   0  0  0  0  0  0
   -2.0010   -2.3320   -0.1710 C   0  0  0  0  0  0
   -1.9340   -2.7220   -1.1930 H   0  0  0  0  0  0
   -2.9460   -1.7790   -0.1380 H   0  0  0  0  0  0
   -1.9910   -3.4980    0.7820 C   0  0  0  0  0  0
   -0.9980   -3.8800    1.0220 H   0  0  0  0  0  0
   -3.0500   -4.0900    1.3680 C   0  0  0  0  0  0
   -2.8490   -5.2270    2.3360 C   0  0  0  0  0  0
   -1.7910   -5.4670    2.4850 H   0  0  0  0  0  0
   -3.3460   -6.1310    1.9680 H   0  0  0  0  0  0
   -3.2720   -4.9700    3.3130 H   0  0  0  0  0  0
   -4.4890   -3.7230    1.1360 C   0  0  0  0  0  0
   -4.9370   -3.3460    2.0610 H   0  0  0  0  0  0
   -5.0540   -4.6060    0.8160 H   0  0  0  0  0  0
   -4.6260   -2.9630    0.3640 H   0  0  0  0  0  0
    0.3350   -2.0840   -1.8610 O   0  0  0  0  0  0
   -1.8530   -1.0630    3.2730 C   0  0  0  0  0  0
   -3.1260   -1.0410    4.0660 C   0  0  0  0  0  0
   -2.9960   -1.6360    4.9740 H   0  0  0  0  0  0
   -3.9380   -1.4830    3.4830 H   0  0  0  0  0  0
   -3.3690   -0.0120    4.3420 H   0  0  0  0  0  0
   -0.7860   -1.4860    3.6970 O   0  0  0  0  0  0
    0.7910   -3.3700   -1.5740 C   0  0  0  0  0  0
    0.7460   -4.1940   -2.8260 C   0  0  0  0  0  0
    1.0110   -5.2270   -2.5870 H   0  0  0  0  0  0
    1.4620   -3.8030   -3.5520 H   0  0  0  0  0  0
   -0.2660   -4.1860   -3.2390 H   0  0  0  0  0  0
    1.1950   -3.7730   -0.4920 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  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 18  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 13 19  2  0  0  0
 13 31  1  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
 23 29  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 54  1  0  0  0
 48 49  1  0  0  0
 48 53  2  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 54 55  1  0  0  0
 54 59  2  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
M  END
> <s_m_entry_id>
954

> <s_m_entry_name>
CamMedNP_druglike.965

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   424.493

> <r_qp_dipole>
     5.087

> <r_qp_SASA>
   723.242

> <r_qp_FOSA>
   425.271

> <r_qp_FISA>
    90.745

> <r_qp_PISA>
   207.225

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1363.670

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.750

> <r_qp_dip^2/V>
   0.0189730

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8222820

> <r_qp_QPpolrz>
    44.620

> <r_qp_QPlogPC16>
    12.968

> <r_qp_QPlogPoct>
    18.891

> <r_qp_QPlogPw>
     9.135

> <r_qp_QPlogPo/w>
     4.032

> <r_qp_QPlogS>
    -4.400

> <r_qp_CIQPlogS>
    -5.212

> <r_qp_QPlogHERG>
    -5.396

> <r_qp_QPPCaco>
  1365.716

> <r_qp_QPlogBB>
    -0.874

> <r_qp_QPPMDCK>
   692.881

> <r_qp_QPlogKp>
    -1.598

> <r_qp_IP(eV)>
     9.075

> <r_qp_EA(eV)>
     0.655

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.121

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.555

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.427049

$$$$
JFA_UY_122
                    3D
 Structure written by MMmdl.
 49 53  0  0  1  0            999 V2000
    1.0030    0.7320    0.1040 C   0  0  0  0  0  0
   -0.2150    0.5960   -0.6100 C   0  0  0  0  0  0
   -0.3250    0.9600   -1.6230 H   0  0  0  0  0  0
   -1.3130    0.0200   -0.0030 C   0  0  0  0  0  0
   -1.2700   -0.4120    1.2940 C   0  0  0  0  0  0
   -0.1350   -0.2740    2.0560 C   0  0  0  0  0  0
   -0.1400   -0.6040    3.0910 H   0  0  0  0  0  0
    1.0020    0.3140    1.4720 C   0  0  0  0  0  0
   -2.5300   -0.1770   -0.5770 O   0  0  0  0  0  0
   -3.2460   -0.7950    0.5110 C   0  0  0  0  0  0
   -3.5860   -1.7870    0.1900 H   0  0  0  0  0  0
   -4.1230   -0.1820    0.7470 H   0  0  0  0  0  0
   -2.4510   -0.9440    1.7060 O   0  0  0  0  0  0
    2.1360    0.5110    2.2600 C   0  0  0  0  0  0
    2.1430    0.2130    3.3070 H   0  0  0  0  0  0
    3.2730    1.1260    1.7410 C   0  0  0  0  0  0
    4.1060    1.2910    2.4180 H   0  0  0  0  0  0
    3.3350    1.5240    0.3980 C   0  0  0  0  0  0
    2.1990    1.3030   -0.4440 C   0  0  0  0  0  0
    4.5470    2.1670   -0.1830 C   0  0  0  0  0  0
    4.4290    2.8490   -1.4150 C   0  0  0  0  0  0
    3.0670    2.9000   -2.0750 C   0  0  2  0  0  0
    2.3730    4.0400   -1.5580 O   0  0  0  0  0  0
    1.2600    4.4090   -2.3560 C   0  0  0  0  0  0
    0.8050    5.3010   -1.9160 H   0  0  0  0  0  0
    0.5090    3.6150   -2.3720 H   0  0  0  0  0  0
    1.5770    4.6500   -3.3750 H   0  0  0  0  0  0
    3.1900    3.0080   -3.1600 H   0  0  0  0  0  0
    2.3430    1.6610   -1.7890 N   0  0  0  0  0  0
    5.8140    2.1220    0.4180 C   0  0  0  0  0  0
    5.9750    1.5800    1.3460 H   0  0  0  0  0  0
    6.9190    2.7660   -0.1520 C   0  0  0  0  0  0
    7.8640    2.7010    0.3780 H   0  0  0  0  0  0
    6.7950    3.4670   -1.3520 C   0  0  0  0  0  0
    7.8130    4.1630   -1.9490 O   0  0  0  0  0  0
    9.0570    4.2340   -1.2650 C   0  0  0  0  0  0
    9.7300    4.8560   -1.8620 H   0  0  0  0  0  0
    9.5140    3.2430   -1.1750 H   0  0  0  0  0  0
    5.5470    3.4800   -1.9980 C   0  0  0  0  0  0
    5.3300    4.1550   -3.1770 O   0  0  0  0  0  0
    6.1750    3.7130   -4.2400 C   0  0  0  0  0  0
    5.6060    3.7960   -5.1710 H   0  0  0  0  0  0
    6.4870    2.6680   -4.1310 H   0  0  0  0  0  0
    7.0470    4.3690   -4.3260 H   0  0  0  0  0  0
    1.9030    0.8310   -2.8920 C   0  0  0  0  0  0
    1.0290    1.2680   -3.3840 H   0  0  0  0  0  0
    1.6700   -0.1930   -2.5800 H   0  0  0  0  0  0
    2.6970    0.7500   -3.6430 H   0  0  0  0  0  0
    8.9450    4.7110   -0.2860 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 19  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
 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  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 29  1  0  0  0
 20 21  2  0  0  0
 20 30  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 22 29  1  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
 29 45  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 39  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 49  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
955

> <s_m_entry_name>
CamMedNP_druglike.966

> <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>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   379.412

> <r_qp_dipole>
     3.629

> <r_qp_SASA>
   580.465

> <r_qp_FOSA>
   374.795

> <r_qp_FISA>
     0.000

> <r_qp_PISA>
   205.670

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.485

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0120530

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8837570

> <r_qp_QPpolrz>
    37.605

> <r_qp_QPlogPC16>
     9.924

> <r_qp_QPlogPoct>
    15.105

> <r_qp_QPlogPw>
     7.468

> <r_qp_QPlogPo/w>
     2.700

> <r_qp_QPlogS>
    -4.292

> <r_qp_CIQPlogS>
    -4.292

> <r_qp_QPlogHERG>
    -4.394

> <r_qp_QPPCaco>
  9906.038

> <r_qp_QPlogBB>
    -1.664

> <r_qp_QPPMDCK>
  5899.293

> <r_qp_QPlogKp>
    -0.507

> <r_qp_IP(eV)>
     7.785

> <r_qp_EA(eV)>
     0.702

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.137

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    42.751

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
6.031802

$$$$
BNG_UY_018
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    1.1840    0.6640   -0.3200 C   0  0  0  0  0  0
    0.0690    1.4180    0.0920 C   0  0  0  0  0  0
    0.0860    2.7910   -0.0240 O   0  0  0  0  0  0
    0.3960    3.3900    1.2430 C   0  0  0  0  0  0
    0.3690    4.9050    1.0510 C   0  0  0  0  0  0
    0.5820    5.6920    2.3580 C   0  0  2  0  0  0
    0.3180    7.1740    2.2140 C   0  0  0  0  0  0
    1.9900    5.4820    2.9280 C   0  0  0  0  0  0
    2.1440    6.0740    3.8370 H   0  0  0  0  0  0
    2.7590    5.7740    2.2040 H   0  0  0  0  0  0
    2.1580    4.4350    3.1980 H   0  0  0  0  0  0
   -0.1400    5.3100    3.0920 H   0  0  0  0  0  0
   -0.6000    5.1730    0.6080 H   0  0  0  0  0  0
    1.1240    5.1810    0.3020 H   0  0  0  0  0  0
    1.3900    3.0620    1.5680 H   0  0  0  0  0  0
   -0.3450    3.1010    1.9970 H   0  0  0  0  0  0
   -1.0880    0.7500    0.5480 C   0  0  0  0  0  0
   -1.0660   -0.6380    0.6210 C   0  0  0  0  0  0
    0.0230   -1.4250    0.2600 C   0  0  0  0  0  0
   -0.0020   -2.5050    0.3330 H   0  0  0  0  0  0
    1.1370   -0.7290   -0.2160 C   0  0  0  0  0  0
    2.2460   -1.5180   -0.5970 O   0  0  0  0  0  0
    3.4160   -0.9420   -1.0900 C   0  0  0  0  0  0
    4.3880   -1.6120   -1.4110 O   0  0  0  0  0  0
    3.4330    0.5220   -1.2110 C   0  0  0  0  0  0
    4.3400    0.9590   -1.6110 H   0  0  0  0  0  0
    2.3950    1.2770   -0.8550 C   0  0  0  0  0  0
    2.4330    2.3560   -0.9620 H   0  0  0  0  0  0
   -2.3830    1.1360    0.9900 C   0  0  0  0  0  0
   -2.7770    2.1400    1.0660 H   0  0  0  0  0  0
   -3.0480   -0.0240    1.3090 C   0  0  0  0  0  0
   -4.0380   -0.2400    1.6840 H   0  0  0  0  0  0
   -2.2570   -1.1060    1.0890 O   0  0  0  0  0  0
    0.2720    7.8910    1.0890 C   0  0  0  0  0  0
    0.4180    7.6100    0.0620 H   0  0  0  0  0  0
   -0.0420    9.2300    1.5680 C   0  0  0  0  0  0
   -0.1690   10.1920    0.8260 O   0  0  0  0  0  0
   -0.1760    9.2280    3.0700 C   0  0  0  0  0  0
   -1.5840    9.6130    3.5010 C   0  0  0  0  0  0
   -1.7090    9.4880    4.5820 H   0  0  0  0  0  0
   -2.3320    8.9700    3.0220 H   0  0  0  0  0  0
   -1.8160   10.6500    3.2380 H   0  0  0  0  0  0
    0.8900   10.0960    3.7240 C   0  0  0  0  0  0
    1.8940    9.7940    3.4030 H   0  0  0  0  0  0
    0.8640    9.9900    4.8140 H   0  0  0  0  0  0
    0.7600   11.1530    3.4700 H   0  0  0  0  0  0
    0.0620    7.8470    3.4110 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 12  1  0  0  0
  7 34  2  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  2  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
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
956

> <s_m_entry_name>
CamMedNP_druglike.967

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   368.385

> <r_qp_dipole>
     6.730

> <r_qp_SASA>
   628.428

> <r_qp_FOSA>
   264.855

> <r_qp_FISA>
   116.504

> <r_qp_PISA>
   247.068

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1131.853

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0400120

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8358010

> <r_qp_QPpolrz>
    38.292

> <r_qp_QPlogPC16>
    11.293

> <r_qp_QPlogPoct>
    16.586

> <r_qp_QPlogPw>
     9.004

> <r_qp_QPlogPo/w>
     2.997

> <r_qp_QPlogS>
    -3.909

> <r_qp_CIQPlogS>
    -4.895

> <r_qp_QPlogHERG>
    -5.367

> <r_qp_QPPCaco>
   778.202

> <r_qp_QPlogBB>
    -0.850

> <r_qp_QPPMDCK>
   377.254

> <r_qp_QPlogKp>
    -2.316

> <r_qp_IP(eV)>
     9.249

> <r_qp_EA(eV)>
     1.185

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.047

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.238

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.131

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.219546

$$$$
OTH_UD_010_1
                    3D
 Structure written by MMmdl.
 44 48  0  0  1  0            999 V2000
    1.4400    0.4860    0.7080 C   0  0  0  0  0  0
    0.2890    1.2560    0.6620 C   0  0  0  0  0  0
    0.3440    2.3440    0.6480 H   0  0  0  0  0  0
   -0.9710    0.6650    0.7000 C   0  0  0  0  0  0
   -1.8010    1.3600    0.7540 H   0  0  0  0  0  0
   -1.1590   -0.7270    0.6850 C   0  0  0  0  0  0
   -2.5220   -1.3480    0.7410 C   0  0  0  0  0  0
    0.0140   -1.5400    0.6700 C   0  0  0  0  0  0
   -0.1870   -2.9620    0.5510 N   0  0  0  0  0  0
    0.8400   -3.8610    0.0570 C   0  0  0  0  0  0
    0.3790   -4.6890   -0.4960 H   0  0  0  0  0  0
    1.3760   -4.3030    0.9010 H   0  0  0  0  0  0
    1.5050   -3.3620   -0.6520 H   0  0  0  0  0  0
    1.3390   -0.9380    0.7700 C   0  0  0  0  0  0
    2.5750   -1.6160    0.9940 C   0  0  0  0  0  0
    2.6310   -2.6770    1.1900 H   0  0  0  0  0  0
    3.7740   -0.9290    1.0310 C   0  0  0  0  0  0
    5.0020   -1.4820    1.2220 O   0  0  0  0  0  0
    3.8270    0.4260    0.8920 C   0  0  0  0  0  0
    5.0930    0.9130    0.9640 O   0  0  0  0  0  0
    2.6780    1.1600    0.7400 C   0  0  0  0  0  0
    2.7410    2.2420    0.6750 H   0  0  0  0  0  0
    5.8370   -0.3070    1.1660 C   0  0  0  0  0  0
    6.5520   -0.4220    0.3430 H   0  0  0  0  0  0
    6.3940   -0.2270    2.1070 H   0  0  0  0  0  0
   -3.7680   -0.6710    0.6100 C   0  0  0  0  0  0
   -3.7550    0.6520    0.2420 O   0  0  0  0  0  0
   -4.9660    1.2530   -0.2030 C   0  0  0  0  0  0
   -4.7180    2.2400   -0.6060 H   0  0  0  0  0  0
   -5.6570    1.4020    0.6320 H   0  0  0  0  0  0
   -5.4300    0.6740   -1.0080 H   0  0  0  0  0  0
   -4.9840   -1.3440    0.8390 C   0  0  0  0  0  0
   -5.9370   -0.8260    0.7890 H   0  0  0  0  0  0
   -5.0200   -2.7000    1.1430 C   0  0  0  0  0  0
   -6.2700   -3.2150    1.3420 O   0  0  0  0  0  0
   -6.3530   -4.5930    1.6890 C   0  0  0  0  0  0
   -7.4080   -4.8340    1.8480 H   0  0  0  0  0  0
   -5.8200   -4.7990    2.6230 H   0  0  0  0  0  0
   -5.9860   -5.2260    0.8750 H   0  0  0  0  0  0
   -3.8280   -3.3990    1.1830 C   0  0  0  0  0  0
   -3.8170   -4.4710    1.3610 H   0  0  0  0  0  0
   -2.6050   -2.7310    0.9690 C   0  0  0  0  0  0
   -1.3990   -3.5740    0.8690 C   0  0  0  0  0  0
   -1.5170   -4.7920    1.0000 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  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  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 26  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 14  2  0  0  0
  9 10  1  0  0  0
  9 43  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 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 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  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 40  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
M  END
> <s_m_entry_id>
957

> <s_m_entry_name>
CamMedNP_druglike.968

> <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>
   363.369

> <r_qp_dipole>
     3.187

> <r_qp_SASA>
   558.953

> <r_qp_FOSA>
   318.669

> <r_qp_FISA>
    41.659

> <r_qp_PISA>
   198.626

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1022.073

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0099360

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8778990

> <r_qp_QPpolrz>
    35.362

> <r_qp_QPlogPC16>
     9.504

> <r_qp_QPlogPoct>
    14.636

> <r_qp_QPlogPw>
     8.167

> <r_qp_QPlogPo/w>
     2.985

> <r_qp_QPlogS>
    -3.342

> <r_qp_CIQPlogS>
    -5.201

> <r_qp_QPlogHERG>
    -4.455

> <r_qp_QPPCaco>
  3988.879

> <r_qp_QPlogBB>
     0.083

> <r_qp_QPPMDCK>
  2206.981

> <r_qp_QPlogKp>
    -1.396

> <r_qp_IP(eV)>
     8.134

> <r_qp_EA(eV)>
     0.958

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.105

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.511

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
6.647174

$$$$
LBS_UY_170_1
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
    1.1650    0.7710    0.0640 C   0  0  0  0  0  0
   -0.0290    1.5130    0.1190 C   0  0  0  0  0  0
   -1.2460    0.8330    0.1060 C   0  0  0  0  0  0
   -1.2770   -0.5630    0.0420 C   0  0  0  0  0  0
   -2.2520   -1.0390    0.0350 H   0  0  0  0  0  0
   -0.0940   -1.3090   -0.0130 C   0  0  0  0  0  0
   -0.0730   -2.6760   -0.0740 O   0  0  0  0  0  0
   -1.3060   -3.3800   -0.0220 C   0  0  0  0  0  0
   -1.0800   -4.4510   -0.0530 H   0  0  0  0  0  0
   -1.9290   -3.1480   -0.8910 H   0  0  0  0  0  0
   -1.8370   -3.1800    0.9140 H   0  0  0  0  0  0
    1.1390   -0.6310   -0.0060 C   0  0  0  0  0  0
   -0.0380    2.9700    0.1900 C   0  0  0  0  0  0
    0.8950    3.5220    0.2060 H   0  0  0  0  0  0
   -1.2150    3.5990    0.2340 C   0  0  0  0  0  0
   -1.2300    4.6860    0.2850 H   0  0  0  0  0  0
   -2.5410    2.8790    0.2140 C   0  0  0  0  0  0
   -3.3410    3.3220   -1.0180 C   0  0  0  0  0  0
   -2.8190    3.0460   -1.9420 H   0  0  0  0  0  0
   -3.5120    4.4040   -1.0300 H   0  0  0  0  0  0
   -4.3140    2.8190   -1.0530 H   0  0  0  0  0  0
   -3.3230    3.2210    1.4880 C   0  0  0  0  0  0
   -4.2960    2.7160    1.4960 H   0  0  0  0  0  0
   -3.4940    4.2990    1.5890 H   0  0  0  0  0  0
   -2.7880    2.8730    2.3800 H   0  0  0  0  0  0
   -2.4690    1.4400    0.1560 O   0  0  0  0  0  0
    2.4350   -1.3480   -0.0690 C   0  0  0  0  0  0
    2.5100   -2.5670   -0.1680 O   0  0  0  0  0  0
    3.6720   -0.5280   -0.0040 C   0  0  0  0  0  0
    5.0160   -1.1290   -0.0340 C   0  0  0  0  0  0
    3.5240    0.7980    0.0580 C   0  0  0  0  0  0
    4.3490    1.5000    0.0890 H   0  0  0  0  0  0
    2.3420    1.4850    0.0820 O   0  0  0  0  0  0
    5.3840   -1.9840   -1.0860 C   0  0  0  0  0  0
    4.6810   -2.2070   -1.8860 H   0  0  0  0  0  0
    6.6490   -2.5730   -1.1140 C   0  0  0  0  0  0
    6.9250   -3.2350   -1.9300 H   0  0  0  0  0  0
    7.5410   -2.3150   -0.0770 C   0  0  0  0  0  0
    8.8140   -2.8840   -0.1110 O   0  0  0  0  0  0
    7.2090   -1.4550    0.9670 C   0  0  0  0  0  0
    7.9200   -1.2520    1.7620 H   0  0  0  0  0  0
    5.9430   -0.8680    0.9900 C   0  0  0  0  0  0
    5.6820   -0.2180    1.8220 H   0  0  0  0  0  0
    8.8530   -4.1370    0.4880 C   0  0  0  0  0  0
   10.2520   -4.6700    0.3940 C   0  0  0  0  0  0
   10.2950   -5.6610    0.8550 H   0  0  0  0  0  0
   10.9380   -4.0070    0.9280 H   0  0  0  0  0  0
   10.5440   -4.7620   -0.6550 H   0  0  0  0  0  0
    7.9250   -4.7360    1.0160 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 12  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 27  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 22  1  0  0  0
 17 26  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
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 30 34  2  0  0  0
 30 42  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 49  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
958

> <s_m_entry_name>
CamMedNP_druglike.969

> <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>
   392.407

> <r_qp_dipole>
     5.249

> <r_qp_SASA>
   693.656

> <r_qp_FOSA>
   341.026

> <r_qp_FISA>
    77.861

> <r_qp_PISA>
   274.769

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1221.810

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0225490

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7968140

> <r_qp_QPpolrz>
    43.441

> <r_qp_QPlogPC16>
    12.091

> <r_qp_QPlogPoct>
    17.939

> <r_qp_QPlogPw>
     9.528

> <r_qp_QPlogPo/w>
     3.884

> <r_qp_QPlogS>
    -5.470

> <r_qp_CIQPlogS>
    -5.525

> <r_qp_QPlogHERG>
    -6.130

> <r_qp_QPPCaco>
  1809.456

> <r_qp_QPlogBB>
    -0.435

> <r_qp_QPPMDCK>
   939.137

> <r_qp_QPlogKp>
    -1.699

> <r_qp_IP(eV)>
     8.808

> <r_qp_EA(eV)>
     0.562

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.299

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.669

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.02661

$$$$
OTH_UY_020_1
                    3D
 Structure written by MMmdl.
 61 64  0  0  1  0            999 V2000
    1.1260   -0.3210   -0.2740 C   0  0  0  0  0  0
    2.1660   -0.4830   -1.1360 O   0  0  0  0  0  0
    0.2700    0.7620   -0.2400 C   0  0  0  0  0  0
    0.3970    1.5730   -0.9500 H   0  0  0  0  0  0
   -0.7560    0.7690    0.7210 C   0  0  0  0  0  0
   -1.6980    1.9000    0.8070 C   0  0  0  0  0  0
   -0.8810   -0.3280    1.6060 C   0  0  0  0  0  0
   -1.6770   -0.3440    2.3490 H   0  0  0  0  0  0
    0.0020   -1.4120    1.5460 C   0  0  0  0  0  0
   -0.0960   -2.2530    2.2240 H   0  0  0  0  0  0
    0.9970   -1.3770    0.5950 C   0  0  0  0  0  0
    1.9380   -2.3370    0.3900 O   0  0  0  0  0  0
    2.6750   -1.7650   -0.7100 C   0  0  0  0  0  0
    3.7210   -1.6430   -0.4070 H   0  0  0  0  0  0
    2.6330   -2.4580   -1.5590 H   0  0  0  0  0  0
   -1.2480    3.1580    0.9080 C   0  0  0  0  0  0
   -0.1980    3.4280    0.9320 H   0  0  0  0  0  0
   -2.0070    4.2990    1.0080 O   0  0  0  0  0  0
   -3.3710    4.1590    1.0120 C   0  0  0  0  0  0
   -3.9950    2.9220    0.9230 C   0  0  0  0  0  0
   -3.1720    1.7100    0.8180 C   0  0  0  0  0  0
   -3.6970    0.6050    0.7420 O   0  0  0  0  0  0
   -4.1310    5.3300    1.1030 C   0  0  0  0  0  0
   -3.5960    6.2730    1.1560 H   0  0  0  0  0  0
   -5.5310    5.2690    1.1120 C   0  0  0  0  0  0
   -6.3470    6.3690    1.1510 O   0  0  0  0  0  0
   -5.7390    7.6630    1.1790 C   0  0  0  0  0  0
   -6.8470    8.6730    1.2800 C   0  0  0  0  0  0
   -7.5770    8.4100    2.0430 H   0  0  0  0  0  0
   -7.0230    9.8000    0.5600 C   0  0  0  0  0  0
   -8.2110   10.7400    0.7340 C   0  0  0  0  0  0
   -9.2620   10.3840    1.7940 C   0  0  0  0  0  0
  -10.3890   11.3820    1.8040 C   0  0  0  0  0  0
  -11.1180   11.2360    1.0070 H   0  0  0  0  0  0
  -10.5900   12.3880    2.6780 C   0  0  0  0  0  0
  -11.8000   13.2770    2.5580 C   0  0  0  0  0  0
  -12.4500   12.9880    1.7250 H   0  0  0  0  0  0
  -11.4940   14.3150    2.3950 H   0  0  0  0  0  0
  -12.3970   13.2300    3.4750 H   0  0  0  0  0  0
   -9.6730   12.7410    3.8150 C   0  0  0  0  0  0
   -8.7380   12.1760    3.8100 H   0  0  0  0  0  0
  -10.1720   12.5580    4.7720 H   0  0  0  0  0  0
   -9.4020   13.8010    3.7650 H   0  0  0  0  0  0
   -8.7970   10.3010    2.7820 H   0  0  0  0  0  0
   -9.6950    9.3990    1.5770 H   0  0  0  0  0  0
   -8.7140   10.8220   -0.2400 H   0  0  0  0  0  0
   -7.8150   11.7390    0.9660 H   0  0  0  0  0  0
   -6.0640   10.2750   -0.5050 C   0  0  0  0  0  0
   -5.1390    9.6990   -0.5540 H   0  0  0  0  0  0
   -5.7760   11.3150   -0.3140 H   0  0  0  0  0  0
   -6.5430   10.2270   -1.4890 H   0  0  0  0  0  0
   -5.1400    7.7970    0.2760 H   0  0  0  0  0  0
   -5.1100    7.7600    2.0710 H   0  0  0  0  0  0
   -6.1540    4.0080    1.0500 C   0  0  0  0  0  0
   -7.5090    3.7920    1.0290 O   0  0  0  0  0  0
   -8.2400    4.5100    2.0200 C   0  0  0  0  0  0
   -9.1140    3.9070    2.2870 H   0  0  0  0  0  0
   -8.6080    5.4550    1.6100 H   0  0  0  0  0  0
   -7.6620    4.6770    2.9360 H   0  0  0  0  0  0
   -5.3860    2.8420    0.9330 C   0  0  0  0  0  0
   -5.8820    1.8770    0.8600 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
  2 13  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
  6 16  2  0  0  0
  6 21  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  1  0  0  0
 13 15  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 48  1  0  0  0
 31 32  1  0  0  0
 31 46  1  0  0  0
 31 47  1  0  0  0
 32 33  1  0  0  0
 32 44  1  0  0  0
 32 45  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 54 55  1  0  0  0
 54 60  2  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
 56 58  1  0  0  0
 56 59  1  0  0  0
 60 61  1  0  0  0
M  END
> <s_m_entry_id>
959

> <s_m_entry_name>
CamMedNP_druglike.970

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   448.515

> <r_qp_dipole>
     7.199

> <r_qp_SASA>
   773.188

> <r_qp_FOSA>
   476.667

> <r_qp_FISA>
    38.235

> <r_qp_PISA>
   258.286

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1413.823

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0366550

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7879100

> <r_qp_QPpolrz>
    47.757

> <r_qp_QPlogPC16>
    13.537

> <r_qp_QPlogPoct>
    18.733

> <r_qp_QPlogPw>
     7.250

> <r_qp_QPlogPo/w>
     5.878

> <r_qp_QPlogS>
    -6.687

> <r_qp_CIQPlogS>
    -7.121

> <r_qp_QPlogHERG>
    -6.196

> <r_qp_QPPCaco>
  4298.472

> <r_qp_QPlogBB>
    -0.329

> <r_qp_QPPMDCK>
  2392.697

> <r_qp_QPlogKp>
    -0.546

> <r_qp_IP(eV)>
     8.816

> <r_qp_EA(eV)>
     0.613

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.911

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.162

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.026219

$$$$
ZTF_UY_007
                    3D
 Structure written by MMmdl.
 46 50  0  0  1  0            999 V2000
   -2.1790    1.7350    0.0130 C   0  0  0  0  0  0
   -3.5450    1.4550   -0.1460 C   0  0  0  0  0  0
   -4.5090    2.4300   -0.1580 O   0  0  0  0  0  0
   -3.9920    0.1300   -0.3240 C   0  0  0  0  0  0
   -5.3460   -0.0350   -0.4740 O   0  0  0  0  0  0
   -5.8320   -1.3560   -0.6710 C   0  0  0  0  0  0
   -6.9200   -1.2990   -0.7790 H   0  0  0  0  0  0
   -5.6180   -1.9890    0.1970 H   0  0  0  0  0  0
   -5.4300   -1.7930   -1.5910 H   0  0  0  0  0  0
   -3.0610   -0.9110   -0.3340 C   0  0  0  0  0  0
   -3.3680   -1.9450   -0.4650 H   0  0  0  0  0  0
   -1.7000   -0.6330   -0.1730 C   0  0  0  0  0  0
   -1.2560    0.6760   -0.0020 C   0  0  0  0  0  0
   -0.7220   -1.7320   -0.1840 C   0  0  0  0  0  0
   -1.0930   -2.8910   -0.3330 O   0  0  0  0  0  0
    0.7050   -1.3690   -0.0020 C   0  0  0  0  0  0
    1.7870   -2.3700   -0.0060 C   0  0  0  0  0  0
    0.9790   -0.0660    0.1420 C   0  0  0  0  0  0
    1.9790    0.3340    0.2630 H   0  0  0  0  0  0
    0.0780    0.9690    0.1550 O   0  0  0  0  0  0
    1.8780   -3.3130   -1.0580 C   0  0  0  0  0  0
    1.1470   -3.3060   -1.8640 H   0  0  0  0  0  0
    2.8980   -4.2720   -1.0860 C   0  0  0  0  0  0
    2.9660   -4.9950   -1.8920 H   0  0  0  0  0  0
    3.8090   -4.2690   -0.0540 C   0  0  0  0  0  0
    4.8590   -5.1220    0.0850 O   0  0  0  0  0  0
    3.7280   -3.3630    0.9760 C   0  0  0  0  0  0
    4.7190   -3.5320    1.8930 O   0  0  0  0  0  0
    5.4310   -4.6500    1.3230 C   0  0  0  0  0  0
    6.4680   -4.3480    1.1380 H   0  0  0  0  0  0
    5.4280   -5.4740    2.0460 H   0  0  0  0  0  0
    2.7350   -2.4060    1.0310 C   0  0  0  0  0  0
    2.6980   -1.7160    1.8670 H   0  0  0  0  0  0
   -4.1590    3.7900    0.1550 C   0  0  0  0  0  0
   -2.6810    4.0730    0.2510 C   0  0  0  0  0  0
   -2.3700    5.1050    0.3920 H   0  0  0  0  0  0
   -1.7500    3.1190    0.1820 C   0  0  0  0  0  0
   -0.6940    3.3560    0.2600 H   0  0  0  0  0  0
   -4.8320    4.1260    1.4920 C   0  0  0  0  0  0
   -5.9100    3.9360    1.4440 H   0  0  0  0  0  0
   -4.6780    5.1720    1.7780 H   0  0  0  0  0  0
   -4.4440    3.4890    2.2960 H   0  0  0  0  0  0
   -4.7660    4.6510   -0.9590 C   0  0  0  0  0  0
   -4.3280    4.3970   -1.9320 H   0  0  0  0  0  0
   -4.6130    5.7220   -0.7820 H   0  0  0  0  0  0
   -5.8440    4.4690   -1.0500 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  3 34  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  2  0  0  0
 12 14  1  0  0  0
 13 20  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
 17 21  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 20  1  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
 25 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 32  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 43  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
960

> <s_m_entry_name>
CamMedNP_druglike.971

> <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>
   378.381

> <r_qp_dipole>
     3.908

> <r_qp_SASA>
   616.074

> <r_qp_FOSA>
   316.034

> <r_qp_FISA>
    37.843

> <r_qp_PISA>
   262.197

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1098.742

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0139030

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8358520

> <r_qp_QPpolrz>
    39.037

> <r_qp_QPlogPC16>
    10.533

> <r_qp_QPlogPoct>
    15.673

> <r_qp_QPlogPw>
     8.219

> <r_qp_QPlogPo/w>
     3.830

> <r_qp_QPlogS>
    -4.686

> <r_qp_CIQPlogS>
    -5.806

> <r_qp_QPlogHERG>
    -5.438

> <r_qp_QPPCaco>
  4335.483

> <r_qp_QPlogBB>
     0.082

> <r_qp_QPPMDCK>
  2414.972

> <r_qp_QPlogKp>
    -1.101

> <r_qp_IP(eV)>
     8.778

> <r_qp_EA(eV)>
     0.772

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.251

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.630

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.616954

$$$$
ZTF_UY_091
                    3D
 Structure written by MMmdl.
 46 50  0  0  1  0            999 V2000
    0.9810    0.6530    0.0080 C   0  0  0  0  0  0
   -0.2580    1.3100    0.1140 C   0  0  0  0  0  0
   -1.4230    0.5460    0.2510 C   0  0  0  0  0  0
   -2.6780    1.0730    0.3650 O   0  0  0  0  0  0
   -1.3560   -0.8500    0.2820 C   0  0  0  0  0  0
   -2.2680   -1.4320    0.3900 H   0  0  0  0  0  0
   -0.1260   -1.4960    0.1750 C   0  0  0  0  0  0
   -0.0840   -2.5830    0.2000 H   0  0  0  0  0  0
    1.0400   -0.7410    0.0380 C   0  0  0  0  0  0
    2.3440   -1.4120   -0.0730 C   0  0  0  0  0  0
    2.4170   -2.6350   -0.0600 O   0  0  0  0  0  0
    3.5410   -0.5430   -0.1950 C   0  0  0  0  0  0
    4.9080   -1.0860   -0.3150 C   0  0  0  0  0  0
    3.3260    0.7780   -0.2190 C   0  0  0  0  0  0
    4.1100    1.5200   -0.3250 H   0  0  0  0  0  0
    2.1150    1.4190   -0.1260 O   0  0  0  0  0  0
    5.1920   -2.0890   -1.2760 C   0  0  0  0  0  0
    4.3810   -2.4380   -1.9100 H   0  0  0  0  0  0
    6.4810   -2.6230   -1.4150 C   0  0  0  0  0  0
    6.8630   -3.5860   -2.3040 O   0  0  0  0  0  0
    5.8450   -4.1590   -3.1140 C   0  0  0  0  0  0
    6.3080   -4.9310   -3.7360 H   0  0  0  0  0  0
    5.4070   -3.4110   -3.7840 H   0  0  0  0  0  0
    5.0760   -4.6410   -2.5020 H   0  0  0  0  0  0
    7.4640   -2.1290   -0.5750 C   0  0  0  0  0  0
    7.1950   -1.1600    0.3640 C   0  0  0  0  0  0
    5.9350   -0.6230    0.5210 C   0  0  0  0  0  0
    5.7620    0.1310    1.2830 H   0  0  0  0  0  0
    8.7730   -2.5110   -0.5500 O   0  0  0  0  0  0
    9.2890   -1.6790    0.5070 C   0  0  0  0  0  0
   10.0970   -1.0580    0.1030 H   0  0  0  0  0  0
    9.7000   -2.3230    1.2930 H   0  0  0  0  0  0
    8.2930   -0.8160    1.0910 O   0  0  0  0  0  0
   -0.3680    2.7640    0.0890 C   0  0  0  0  0  0
    0.5230    3.3750   -0.0080 H   0  0  0  0  0  0
   -1.5810    3.3120    0.1860 C   0  0  0  0  0  0
   -1.6720    4.3960    0.1660 H   0  0  0  0  0  0
   -2.8490    2.5050    0.3220 C   0  0  0  0  0  0
   -3.7670    2.7960   -0.8720 C   0  0  0  0  0  0
   -4.7010    2.2280   -0.7940 H   0  0  0  0  0  0
   -3.2950    2.4840   -1.8120 H   0  0  0  0  0  0
   -4.0160    3.8600   -0.9490 H   0  0  0  0  0  0
   -3.5580    2.8920    1.6250 C   0  0  0  0  0  0
   -2.9360    2.6510    2.4950 H   0  0  0  0  0  0
   -4.4900    2.3260    1.7470 H   0  0  0  0  0  0
   -3.7990    3.9610    1.6610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 38  1  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 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 17  2  0  0  0
 13 27  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
 19 20  1  0  0  0
 19 25  2  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 29  1  0  0  0
 26 27  2  0  0  0
 26 33  1  0  0  0
 27 28  1  0  0  0
 29 30  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  2  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
961

> <s_m_entry_name>
CamMedNP_druglike.972

> <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>
   378.381

> <r_qp_dipole>
     5.619

> <r_qp_SASA>
   616.517

> <r_qp_FOSA>
   313.411

> <r_qp_FISA>
    35.520

> <r_qp_PISA>
   267.586

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.635

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0287100

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8357030

> <r_qp_QPpolrz>
    39.125

> <r_qp_QPlogPC16>
    10.563

> <r_qp_QPlogPoct>
    15.904

> <r_qp_QPlogPw>
     8.241

> <r_qp_QPlogPo/w>
     3.858

> <r_qp_QPlogS>
    -4.695

> <r_qp_CIQPlogS>
    -5.806

> <r_qp_QPlogHERG>
    -5.467

> <r_qp_QPPCaco>
  4561.038

> <r_qp_QPlogBB>
     0.104

> <r_qp_QPPMDCK>
  2551.055

> <r_qp_QPlogKp>
    -1.039

> <r_qp_IP(eV)>
     8.776

> <r_qp_EA(eV)>
     0.772

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.254

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.390

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.697653

$$$$
ZTF_UY_005
                    3D
 Structure written by MMmdl.
 46 50  0  0  1  0            999 V2000
   -2.1620    1.7610   -0.0460 C   0  0  0  0  0  0
   -3.5280    1.4740   -0.1420 C   0  0  0  0  0  0
   -4.5140    2.4200   -0.1140 O   0  0  0  0  0  0
   -3.9680    0.1550   -0.2890 C   0  0  0  0  0  0
   -5.0320   -0.0550   -0.3680 H   0  0  0  0  0  0
   -3.0480   -0.8910   -0.3290 C   0  0  0  0  0  0
   -3.3990   -1.9150   -0.4360 H   0  0  0  0  0  0
   -1.6840   -0.6120   -0.2260 C   0  0  0  0  0  0
   -1.2380    0.7040   -0.0920 C   0  0  0  0  0  0
   -0.7050   -1.7080   -0.2530 C   0  0  0  0  0  0
   -1.0680   -2.8690   -0.4030 O   0  0  0  0  0  0
    0.7180   -1.3350   -0.0860 C   0  0  0  0  0  0
    1.7950   -2.3420   -0.0410 C   0  0  0  0  0  0
    1.0000   -0.0300    0.0120 C   0  0  0  0  0  0
    2.0030    0.3630    0.1280 H   0  0  0  0  0  0
    0.1010    1.0060   -0.0010 O   0  0  0  0  0  0
    1.9950   -3.1570   -1.1810 C   0  0  0  0  0  0
    1.3580   -3.0410   -2.0560 H   0  0  0  0  0  0
    3.0000   -4.1220   -1.2050 C   0  0  0  0  0  0
    3.1570   -4.7500   -2.0750 H   0  0  0  0  0  0
    3.7870   -4.2520   -0.0820 C   0  0  0  0  0  0
    4.8080   -5.1440    0.0460 O   0  0  0  0  0  0
    3.6070   -3.4720    1.0440 C   0  0  0  0  0  0
    4.5130   -3.7980    2.0110 O   0  0  0  0  0  0
    5.2610   -4.8510    1.3780 C   0  0  0  0  0  0
    6.3160   -4.5560    1.3350 H   0  0  0  0  0  0
    5.1750   -5.7580    1.9870 H   0  0  0  0  0  0
    2.6130   -2.5050    1.1040 C   0  0  0  0  0  0
    2.3310   -1.6850    2.1630 O   0  0  0  0  0  0
    3.0770   -1.8510    3.3600 C   0  0  0  0  0  0
    2.6850   -1.1400    4.0950 H   0  0  0  0  0  0
    4.1330   -1.6090    3.2050 H   0  0  0  0  0  0
    2.9450   -2.8540    3.7760 H   0  0  0  0  0  0
   -4.1610    3.7930    0.1470 C   0  0  0  0  0  0
   -2.6820    4.0920    0.1900 C   0  0  0  0  0  0
   -2.3790    5.1300    0.3110 H   0  0  0  0  0  0
   -1.7410    3.1500    0.0960 C   0  0  0  0  0  0
   -0.6860    3.3970    0.1360 H   0  0  0  0  0  0
   -4.7950    4.1620    1.4940 C   0  0  0  0  0  0
   -5.8730    3.9640    1.4850 H   0  0  0  0  0  0
   -4.6400    5.2170    1.7460 H   0  0  0  0  0  0
   -4.3770    3.5510    2.3030 H   0  0  0  0  0  0
   -4.8100    4.6180   -0.9720 C   0  0  0  0  0  0
   -4.4000    4.3390   -1.9500 H   0  0  0  0  0  0
   -4.6590    5.6940   -0.8300 H   0  0  0  0  0  0
   -5.8880    4.4260   -1.0240 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  3 34  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  2  0  0  0
  8 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 17  2  0  0  0
 13 28  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
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 28  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 29 30  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 39  1  0  0  0
 34 43  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
962

> <s_m_entry_name>
CamMedNP_druglike.973

> <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>
   378.381

> <r_qp_dipole>
     4.791

> <r_qp_SASA>
   638.810

> <r_qp_FOSA>
   317.962

> <r_qp_FISA>
    37.747

> <r_qp_PISA>
   283.101

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.745

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0204790

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8168290

> <r_qp_QPpolrz>
    40.118

> <r_qp_QPlogPC16>
    10.875

> <r_qp_QPlogPoct>
    16.110

> <r_qp_QPlogPw>
     8.415

> <r_qp_QPlogPo/w>
     3.999

> <r_qp_QPlogS>
    -5.117

> <r_qp_CIQPlogS>
    -5.806

> <r_qp_QPlogHERG>
    -5.846

> <r_qp_QPPCaco>
  4344.577

> <r_qp_QPlogBB>
     0.066

> <r_qp_QPPMDCK>
  2420.448

> <r_qp_QPlogKp>
    -1.026

> <r_qp_IP(eV)>
     8.886

> <r_qp_EA(eV)>
     0.630

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.315

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.164

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.272149

$$$$
PTA_UDS_288_1
                    3D
 Structure written by MMmdl.
 63 67  0  0  1  0            999 V2000
    0.0910    0.2920    0.1430 C   0  0  1  0  0  0
    0.5350    1.1170    0.7220 H   0  0  0  0  0  0
   -1.4120    0.6500    0.0710 C   0  0  0  0  0  0
   -1.5940    1.5500   -0.5150 H   0  0  0  0  0  0
   -1.7440    0.9010    1.0880 H   0  0  0  0  0  0
   -2.3430   -0.4290   -0.4590 C   0  0  0  0  0  0
   -2.3200   -0.4800   -1.5510 H   0  0  0  0  0  0
   -3.3720   -0.1420   -0.2090 H   0  0  0  0  0  0
   -2.0660   -1.7600    0.1210 C   0  0  2  0  0  0
   -2.9660   -2.3220    0.3330 H   0  0  0  0  0  0
   -0.7770   -2.0820    0.8440 C   0  0  2  0  0  0
   -0.9960   -2.4720   -0.5180 O   0  0  0  0  0  0
   -0.8460   -3.2390    1.8060 C   0  0  0  0  0  0
    0.1230   -3.7170    1.9490 H   0  0  0  0  0  0
   -1.5330   -4.0160    1.4480 H   0  0  0  0  0  0
   -1.2180   -2.9060    2.7800 H   0  0  0  0  0  0
    0.3410   -1.0270    1.0050 C   0  0  2  0  0  0
    0.3420   -0.5710    2.4990 C   0  0  0  0  0  0
    1.1090    0.1870    2.6880 H   0  0  0  0  0  0
    0.5310   -1.3970    3.1920 H   0  0  0  0  0  0
   -0.6270   -0.1460    2.7840 H   0  0  0  0  0  0
    1.7120   -1.6940    0.6380 C   0  0  2  0  0  0
    1.5570   -2.3870   -0.1910 H   0  0  0  0  0  0
    2.2530   -2.4090    1.7820 O   0  0  0  0  0  0
    2.7280   -0.6390    0.2340 C   0  0  0  0  0  0
    3.7400   -1.0560    0.2070 H   0  0  0  0  0  0
    2.7780    0.1420    1.0040 H   0  0  0  0  0  0
    2.3770   -0.0190   -1.1140 C   0  0  1  0  0  0
    2.8340   -0.9200   -2.2670 C   0  0  0  0  0  0
    2.6890   -0.4280   -3.2340 H   0  0  0  0  0  0
    2.2910   -1.8700   -2.2890 H   0  0  0  0  0  0
    2.9880    0.8930   -1.1730 H   0  0  0  0  0  0
    0.8700    0.3640   -1.2140 C   0  0  2  0  0  0
    0.8270    1.7110   -2.0490 C   0  0  2  0  0  0
    0.5440    3.0730   -1.4260 C   0  0  0  0  0  0
    1.3060    3.2790   -0.6640 H   0  0  0  0  0  0
   -0.4180    3.1110   -0.9130 H   0  0  0  0  0  0
    0.5740    4.1610   -2.4460 C   0  0  0  0  0  0
   -0.2660    1.1680   -2.8430 O   0  0  0  0  0  0
    1.7060    1.8200   -2.7080 H   0  0  0  0  0  0
    3.9020   -1.1490   -2.1800 H   0  0  0  0  0  0
    3.0120   -3.5390    1.7300 C   0  0  0  0  0  0
    3.1590   -4.2090    0.4220 C   0  0  0  0  0  0
    2.0490   -5.1360    0.0290 C   0  0  0  0  0  0
    2.3270   -5.7620   -0.8260 H   0  0  0  0  0  0
    1.1470   -4.5840   -0.2470 H   0  0  0  0  0  0
    1.8010   -5.8080    0.8570 H   0  0  0  0  0  0
    4.2950   -4.0790   -0.2820 C   0  0  0  0  0  0
    4.3880   -4.6300   -1.2170 H   0  0  0  0  0  0
    5.5040   -3.2740    0.0770 C   0  0  0  0  0  0
    6.3740   -3.9330    0.1580 H   0  0  0  0  0  0
    5.4020   -2.7350    1.0220 H   0  0  0  0  0  0
    5.7060   -2.5400   -0.7100 H   0  0  0  0  0  0
    3.5330   -4.0090    2.7340 O   0  0  0  0  0  0
    0.0620   -0.1180   -2.4970 C   0  0  0  0  0  0
   -0.2560   -1.1360   -3.0610 O   0  0  0  0  0  0
    1.6120    5.1100   -2.6700 C   0  0  0  0  0  0
    2.5490    5.1980   -2.1390 H   0  0  0  0  0  0
    1.1930    5.9100   -3.7060 C   0  0  0  0  0  0
    1.6260    6.7530   -4.2250 H   0  0  0  0  0  0
   -0.0340    5.5230   -4.1390 O   0  0  0  0  0  0
   -0.4030    4.4650   -3.3730 C   0  0  0  0  0  0
   -1.3690    4.0380   -3.6040 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 17  1  0  0  0
  1 33  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 12  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 17  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 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
 24 42  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 32  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 41  1  0  0  0
 33 34  1  0  0  0
 33 55  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 40  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 57  1  0  0  0
 38 62  2  0  0  0
 39 55  1  0  0  0
 42 43  1  0  0  0
 42 54  2  0  0  0
 43 44  1  0  0  0
 43 48  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 55 56  2  0  0  0
 57 58  1  0  0  0
 57 59  2  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 61 62  1  0  0  0
 62 63  1  0  0  0
M  END
> <s_m_entry_id>
963

> <s_m_entry_name>
CamMedNP_druglike.974

> <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>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   428.524

> <r_qp_dipole>
     4.850

> <r_qp_SASA>
   624.508

> <r_qp_FOSA>
   399.005

> <r_qp_FISA>
    71.915

> <r_qp_PISA>
   153.588

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1245.220

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.500

> <r_qp_dip^2/V>
   0.0188930

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8963090

> <r_qp_QPpolrz>
    42.578

> <r_qp_QPlogPC16>
    11.435

> <r_qp_QPlogPoct>
    18.801

> <r_qp_QPlogPw>
    10.246

> <r_qp_QPlogPo/w>
     2.962

> <r_qp_QPlogS>
    -2.950

> <r_qp_CIQPlogS>
    -4.237

> <r_qp_QPlogHERG>
    -3.942

> <r_qp_QPPCaco>
  2060.304

> <r_qp_QPlogBB>
    -0.274

> <r_qp_QPPMDCK>
  1080.619

> <r_qp_QPlogKp>
    -1.920

> <r_qp_IP(eV)>
     9.464

> <r_qp_EA(eV)>
    -0.378

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.211

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.134

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
7

> <i_qp_#in56>
12

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
5.785517

$$$$
ZTF_UY_020
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    1.2570    0.2520    0.8950 C   0  0  0  0  0  0
   -0.0380    0.7700    1.0530 C   0  0  0  0  0  0
   -1.0490   -0.0700    1.5470 C   0  0  0  0  0  0
   -2.3400    0.3560    1.7540 O   0  0  0  0  0  0
   -0.7840   -1.4240    1.8400 C   0  0  0  0  0  0
   -1.8460   -2.1610    2.3010 O   0  0  0  0  0  0
   -1.6190   -3.5350    2.5880 C   0  0  0  0  0  0
   -2.5670   -3.9660    2.9260 H   0  0  0  0  0  0
   -0.8920   -3.6550    3.3970 H   0  0  0  0  0  0
   -1.3090   -4.0800    1.6900 H   0  0  0  0  0  0
    0.5090   -1.9230    1.6610 C   0  0  0  0  0  0
    0.7540   -2.9570    1.8820 H   0  0  0  0  0  0
    1.5230   -1.0810    1.1940 C   0  0  0  0  0  0
    2.8870   -1.6010    1.0160 C   0  0  0  0  0  0
    3.1440   -2.7720    1.2710 O   0  0  0  0  0  0
    3.9140   -0.6470    0.5260 C   0  0  0  0  0  0
    5.3140   -1.0420    0.2880 C   0  0  0  0  0  0
    3.5050    0.6040    0.2780 C   0  0  0  0  0  0
    4.1490    1.3890   -0.1000 H   0  0  0  0  0  0
    2.2360    1.1030    0.4410 O   0  0  0  0  0  0
    5.6050   -2.1820   -0.4990 C   0  0  0  0  0  0
    4.7960   -2.7730   -0.9250 H   0  0  0  0  0  0
    6.9250   -2.5770   -0.7440 C   0  0  0  0  0  0
    7.1460   -3.4510   -1.3460 H   0  0  0  0  0  0
    7.9330   -1.8210   -0.1900 C   0  0  0  0  0  0
    7.6650   -0.7150    0.5800 C   0  0  0  0  0  0
    8.7980   -0.1120    1.0330 O   0  0  0  0  0  0
    9.8090   -0.9680    0.4610 C   0  0  0  0  0  0
    9.2670   -2.0530   -0.3190 O   0  0  0  0  0  0
   10.4140   -1.3870    1.2730 H   0  0  0  0  0  0
   10.4570   -0.3620   -0.1840 H   0  0  0  0  0  0
    6.3740   -0.3010    0.8390 C   0  0  0  0  0  0
    6.2010    0.5710    1.4610 H   0  0  0  0  0  0
   -0.3240    2.2110    0.7320 C   0  0  0  0  0  0
    0.1590    2.4980   -0.2090 H   0  0  0  0  0  0
    0.0930    2.8420    1.5260 H   0  0  0  0  0  0
   -1.8190    2.4520    0.5970 C   0  0  0  0  0  0
   -2.1460    2.0330   -0.3650 H   0  0  0  0  0  0
   -2.0240    3.5290    0.5650 H   0  0  0  0  0  0
   -2.5920    1.7690    1.7310 C   0  0  0  0  0  0
   -4.0980    1.9220    1.4660 C   0  0  0  0  0  0
   -4.6850    1.4100    2.2370 H   0  0  0  0  0  0
   -4.3750    1.4580    0.5120 H   0  0  0  0  0  0
   -4.4000    2.9740    1.4410 H   0  0  0  0  0  0
   -2.2790    2.3610    3.1130 C   0  0  0  0  0  0
   -1.2360    2.2010    3.4040 H   0  0  0  0  0  0
   -2.8840    1.8740    3.8880 H   0  0  0  0  0  0
   -2.4830    3.4370    3.1430 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  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  2  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
 17 21  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 20  1  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
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 32  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 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 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
964

> <s_m_entry_name>
CamMedNP_druglike.975

> <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>
   380.396

> <r_qp_dipole>
     4.487

> <r_qp_SASA>
   618.456

> <r_qp_FOSA>
   382.613

> <r_qp_FISA>
    37.906

> <r_qp_PISA>
   197.938

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1110.404

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0181310

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8385140

> <r_qp_QPpolrz>
    38.890

> <r_qp_QPlogPC16>
    10.194

> <r_qp_QPlogPoct>
    15.589

> <r_qp_QPlogPw>
     7.788

> <r_qp_QPlogPo/w>
     3.830

> <r_qp_QPlogS>
    -4.732

> <r_qp_CIQPlogS>
    -5.720

> <r_qp_QPlogHERG>
    -5.089

> <r_qp_QPPCaco>
  4329.494

> <r_qp_QPlogBB>
     0.084

> <r_qp_QPPMDCK>
  2411.366

> <r_qp_QPlogKp>
    -1.329

> <r_qp_IP(eV)>
     8.750

> <r_qp_EA(eV)>
     0.595

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.285

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.123

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
4

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.331038

$$$$
ZTF_UY_015_1
                    3D
 Structure written by MMmdl.
 61 64  0  0  1  0            999 V2000
   -0.3390    1.5580   -0.8670 C   0  0  0  0  0  0
    0.3860    2.1810   -1.8350 O   0  0  0  0  0  0
    1.6270    2.4150   -1.1370 C   0  0  0  0  0  0
    1.6180    1.9370    0.2240 O   0  0  0  0  0  0
    1.8270    3.4920   -1.1280 H   0  0  0  0  0  0
    2.4360    1.9110   -1.6800 H   0  0  0  0  0  0
   -1.6330    1.0990   -1.0020 C   0  0  0  0  0  0
   -2.1530    1.2160   -1.9470 H   0  0  0  0  0  0
   -2.2370    0.4770    0.1050 C   0  0  0  0  0  0
   -3.6190   -0.0240    0.0180 C   0  0  0  0  0  0
   -1.5010    0.3340    1.3040 C   0  0  0  0  0  0
   -1.9510   -0.1550    2.1680 H   0  0  0  0  0  0
   -0.1890    0.8090    1.4110 C   0  0  0  0  0  0
    0.3760    0.7000    2.3300 H   0  0  0  0  0  0
    0.3630    1.4180    0.3060 C   0  0  0  0  0  0
   -4.6100    0.7790   -0.3830 C   0  0  0  0  0  0
   -4.4860    1.8170   -0.6660 H   0  0  0  0  0  0
   -5.9280    0.4230   -0.4930 O   0  0  0  0  0  0
   -6.3060   -0.8720   -0.1740 C   0  0  0  0  0  0
   -5.4310   -1.7960    0.2480 C   0  0  0  0  0  0
   -3.9970   -1.4140    0.3900 C   0  0  0  0  0  0
   -3.1660   -2.2190    0.7950 O   0  0  0  0  0  0
   -7.7940   -1.1600   -0.3590 C   0  0  0  0  0  0
   -8.2690   -0.7370   -1.7840 C   0  0  0  0  0  0
   -7.5860   -1.4760   -2.9140 C   0  0  0  0  0  0
   -7.8730   -2.5260   -2.9930 H   0  0  0  0  0  0
   -6.7110   -0.9960   -3.8190 C   0  0  0  0  0  0
   -6.1400   -1.9020   -4.8800 C   0  0  0  0  0  0
   -6.5170   -2.9270   -4.8020 H   0  0  0  0  0  0
   -5.0490   -1.9430   -4.7960 H   0  0  0  0  0  0
   -6.3980   -1.5280   -5.8760 H   0  0  0  0  0  0
   -6.2110    0.4200   -3.8900 C   0  0  0  0  0  0
   -6.6430    1.0780   -3.1360 H   0  0  0  0  0  0
   -6.4470    0.8510   -4.8690 H   0  0  0  0  0  0
   -5.1240    0.4400   -3.7590 H   0  0  0  0  0  0
   -8.1670    0.3440   -1.9140 H   0  0  0  0  0  0
   -9.3460   -0.9300   -1.8870 H   0  0  0  0  0  0
   -8.1280   -2.6650   -0.1800 C   0  0  0  0  0  0
   -9.2360   -3.1030   -0.4920 O   0  0  0  0  0  0
   -7.1050   -3.5830    0.4130 C   0  0  0  0  0  0
   -7.3920   -4.9000    0.7290 O   0  0  0  0  0  0
   -8.5870   -5.0690    1.4860 C   0  0  0  0  0  0
   -8.5010   -6.0090    2.0400 H   0  0  0  0  0  0
   -9.4530   -5.1560    0.8240 H   0  0  0  0  0  0
   -8.7320   -4.2620    2.2140 H   0  0  0  0  0  0
   -5.8580   -3.1330    0.5760 C   0  0  0  0  0  0
   -5.1050   -3.8080    0.9750 H   0  0  0  0  0  0
   -8.6370   -0.4460    0.7480 C   0  0  0  0  0  0
   -8.2800   -0.7730    1.7360 H   0  0  0  0  0  0
   -9.6730   -0.8020    0.7110 H   0  0  0  0  0  0
   -8.6120    1.0620    0.7510 C   0  0  0  0  0  0
   -7.7040    1.4930    1.1730 H   0  0  0  0  0  0
   -9.5750    1.9070    0.3320 C   0  0  0  0  0  0
   -9.3820    3.3970    0.4380 C   0  0  0  0  0  0
  -10.1690    3.8370    1.0600 H   0  0  0  0  0  0
   -9.4250    3.8570   -0.5550 H   0  0  0  0  0  0
   -8.4190    3.6630    0.8850 H   0  0  0  0  0  0
  -10.8870    1.4960   -0.2770 C   0  0  0  0  0  0
  -10.9840    0.4180   -0.4210 H   0  0  0  0  0  0
  -11.0060    1.9620   -1.2610 H   0  0  0  0  0  0
  -11.7150    1.8230    0.3600 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  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  4 15  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
 10 16  2  0  0  0
 10 21  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
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 46  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
 53 58  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 58 61  1  0  0  0
M  END
> <s_m_entry_id>
965

> <s_m_entry_name>
CamMedNP_druglike.976

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   448.515

> <r_qp_dipole>
     6.105

> <r_qp_SASA>
   709.430

> <r_qp_FOSA>
   478.116

> <r_qp_FISA>
    53.205

> <r_qp_PISA>
   178.109

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1362.934

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0273500

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8379900

> <r_qp_QPpolrz>
    46.239

> <r_qp_QPlogPC16>
    12.463

> <r_qp_QPlogPoct>
    18.967

> <r_qp_QPlogPw>
     8.325

> <r_qp_QPlogPo/w>
     4.740

> <r_qp_QPlogS>
    -5.150

> <r_qp_CIQPlogS>
    -6.476

> <r_qp_QPlogHERG>
    -5.003

> <r_qp_QPPCaco>
  3099.977

> <r_qp_QPlogBB>
    -0.303

> <r_qp_QPPMDCK>
  1680.546

> <r_qp_QPlogKp>
    -1.297

> <r_qp_IP(eV)>
     8.963

> <r_qp_EA(eV)>
     0.992

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.514

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.552

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
33

> <r_qp_Jm>
0.16047

$$$$
PTA_UDS_099_1
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
    1.3640    0.8460    0.5170 C   0  0  0  0  0  0
    0.1140    1.4930    0.5930 C   0  0  0  0  0  0
    0.0320    3.0030    0.4620 C   0  0  0  0  0  0
   -0.0500    3.4400   -0.9760 C   0  0  0  0  0  0
   -0.9680    3.1260   -1.4740 H   0  0  0  0  0  0
    0.8440    4.1540   -1.6870 C   0  0  0  0  0  0
    0.5760    4.4900   -3.1320 C   0  0  0  0  0  0
   -0.3830    4.0930   -3.4810 H   0  0  0  0  0  0
    1.3600    4.0700   -3.7700 H   0  0  0  0  0  0
    0.5570    5.5760   -3.2710 H   0  0  0  0  0  0
    2.1570    4.6750   -1.1700 C   0  0  0  0  0  0
    2.3330    4.4540   -0.1160 H   0  0  0  0  0  0
    2.1990    5.7630   -1.2830 H   0  0  0  0  0  0
    2.9840    4.2370   -1.7390 H   0  0  0  0  0  0
    0.8690    3.4600    0.9980 H   0  0  0  0  0  0
   -0.8520    3.3820    0.9900 H   0  0  0  0  0  0
   -1.0520    0.7110    0.7410 C   0  0  0  0  0  0
   -2.2370    1.4010    0.7720 O   0  0  0  0  0  0
   -3.4390    0.6480    0.8670 C   0  0  0  0  0  0
   -4.2760    1.3530    0.8540 H   0  0  0  0  0  0
   -3.4850    0.0950    1.8110 H   0  0  0  0  0  0
   -3.5560   -0.0210    0.0080 H   0  0  0  0  0  0
   -0.9500   -0.6830    0.8410 C   0  0  0  0  0  0
   -1.8230   -1.3150    0.9640 H   0  0  0  0  0  0
    0.2970   -1.3080    0.7760 C   0  0  0  0  0  0
    0.3590   -2.3920    0.8480 H   0  0  0  0  0  0
    1.4480   -0.5430    0.6060 C   0  0  0  0  0  0
    2.7600   -1.1950    0.5080 C   0  0  0  0  0  0
    2.8760   -2.4040    0.6750 O   0  0  0  0  0  0
    3.9120   -0.3170    0.2060 C   0  0  0  0  0  0
    5.2460   -0.8600   -0.0840 C   0  0  0  0  0  0
    3.6870    1.0000    0.1530 C   0  0  0  0  0  0
    4.4490    1.7370   -0.0720 H   0  0  0  0  0  0
    2.4830    1.6280    0.3510 O   0  0  0  0  0  0
    5.4990   -1.5330   -1.3110 C   0  0  0  0  0  0
    4.4390   -1.6070   -2.1830 O   0  0  0  0  0  0
    4.5880   -2.4480   -3.3200 C   0  0  0  0  0  0
    3.6270   -2.4760   -3.8430 H   0  0  0  0  0  0
    4.8380   -3.4740   -3.0270 H   0  0  0  0  0  0
    6.7760   -2.0430   -1.5780 C   0  0  0  0  0  0
    7.0270   -2.5540   -2.4980 H   0  0  0  0  0  0
    7.7550   -1.8700   -0.6200 C   0  0  0  0  0  0
    9.0430   -2.2980   -0.7190 O   0  0  0  0  0  0
    9.5790   -1.8470    0.5420 C   0  0  0  0  0  0
    8.6130   -1.1560    1.3600 O   0  0  0  0  0  0
   10.4190   -1.1710    0.3440 H   0  0  0  0  0  0
    9.9500   -2.7170    1.0970 H   0  0  0  0  0  0
    7.5110   -1.2190    0.5650 C   0  0  0  0  0  0
    6.2700   -0.7020    0.8650 C   0  0  0  0  0  0
    6.1010   -0.1980    1.8110 H   0  0  0  0  0  0
    5.3320   -2.0410   -4.0130 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 31 35  2  0  0  0
 31 49  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 51  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 48  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 45 48  1  0  0  0
 48 49  2  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
966

> <s_m_entry_name>
CamMedNP_druglike.977

> <i_qp_#stars>
0

> <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>
0

> <r_qp_mol_MW>
   394.423

> <r_qp_dipole>
     3.169

> <r_qp_SASA>
   663.281

> <r_qp_FOSA>
   438.682

> <r_qp_FISA>
    33.894

> <r_qp_PISA>
   190.704

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1204.504

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0083350

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8254170

> <r_qp_QPpolrz>
    40.661

> <r_qp_QPlogPC16>
    10.991

> <r_qp_QPlogPoct>
    15.923

> <r_qp_QPlogPw>
     7.158

> <r_qp_QPlogPo/w>
     4.464

> <r_qp_QPlogS>
    -5.093

> <r_qp_CIQPlogS>
    -5.972

> <r_qp_QPlogHERG>
    -5.266

> <r_qp_QPPCaco>
  4725.856

> <r_qp_QPlogBB>
    -0.069

> <r_qp_QPPMDCK>
  2650.840

> <r_qp_QPlogKp>
    -0.992

> <r_qp_IP(eV)>
     8.640

> <r_qp_EA(eV)>
     0.406

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.431

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.852

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.324387

$$$$
ZTF_UY_087
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    0.8350    0.7620    1.4210 C   0  0  0  0  0  0
   -0.4350    1.3060    1.7000 C   0  0  0  0  0  0
   -1.3000    0.6080    2.5710 C   0  0  0  0  0  0
   -2.5260    1.1810    2.7890 O   0  0  0  0  0  0
   -3.4950    0.4180    3.4960 C   0  0  0  0  0  0
   -4.4320    0.9820    3.4900 H   0  0  0  0  0  0
   -3.1980    0.2790    4.5410 H   0  0  0  0  0  0
   -3.6820   -0.5420    3.0050 H   0  0  0  0  0  0
   -0.8780   -0.5900    3.1620 C   0  0  0  0  0  0
   -1.5110   -1.1440    3.8480 H   0  0  0  0  0  0
    0.3860   -1.1120    2.8800 C   0  0  0  0  0  0
    0.6960   -2.0470    3.3420 H   0  0  0  0  0  0
    1.2360   -0.4380    2.0060 C   0  0  0  0  0  0
    2.5570   -0.9930    1.6850 C   0  0  0  0  0  0
    2.9530   -2.0200    2.2240 O   0  0  0  0  0  0
    3.3660   -0.2560    0.6880 C   0  0  0  0  0  0
    4.6780   -0.7440    0.2270 C   0  0  0  0  0  0
    2.8610    0.8920    0.2220 C   0  0  0  0  0  0
    3.3630    1.5220   -0.5030 H   0  0  0  0  0  0
    1.6530    1.4510    0.5560 O   0  0  0  0  0  0
    4.9050   -1.1040   -1.1150 C   0  0  0  0  0  0
    3.8340   -0.9920   -1.9670 O   0  0  0  0  0  0
    4.0220   -1.3900   -3.3190 C   0  0  0  0  0  0
    3.0710   -1.2530   -3.8420 H   0  0  0  0  0  0
    4.2870   -2.4510   -3.3860 H   0  0  0  0  0  0
    4.7680   -0.7620   -3.8150 H   0  0  0  0  0  0
    6.1730   -1.5510   -1.4930 C   0  0  0  0  0  0
    6.3960   -1.8330   -2.5170 H   0  0  0  0  0  0
    7.2050   -1.6640   -0.5520 C   0  0  0  0  0  0
    6.9980   -1.2890    0.7840 C   0  0  0  0  0  0
    8.0730   -1.3560    1.6290 O   0  0  0  0  0  0
    7.8630   -1.0400    3.0000 C   0  0  0  0  0  0
    8.8110   -1.1860    3.5250 H   0  0  0  0  0  0
    7.1250   -1.7110    3.4520 H   0  0  0  0  0  0
    7.5750    0.0090    3.1220 H   0  0  0  0  0  0
    5.7270   -0.8400    1.1620 C   0  0  0  0  0  0
    5.5220   -0.5470    2.1880 H   0  0  0  0  0  0
    8.3980   -2.1010   -1.0730 O   0  0  0  0  0  0
    9.0320   -3.1280   -0.3150 C   0  0  0  0  0  0
    9.5900   -3.7590   -1.0140 H   0  0  0  0  0  0
    8.3160   -3.7710    0.2100 H   0  0  0  0  0  0
    9.7530   -2.6940    0.3830 H   0  0  0  0  0  0
   -0.8790    2.5920    1.0290 C   0  0  0  0  0  0
   -0.0240    3.2750    0.9440 H   0  0  0  0  0  0
   -1.5770    3.1370    1.6720 H   0  0  0  0  0  0
   -1.4310    2.3500   -0.3520 C   0  0  0  0  0  0
   -0.6780    2.0440   -1.0780 H   0  0  0  0  0  0
   -2.7030    2.4760   -0.7780 C   0  0  0  0  0  0
   -3.0600    2.1850   -2.2120 C   0  0  0  0  0  0
   -3.7940    1.3740   -2.2640 H   0  0  0  0  0  0
   -2.1900    1.8830   -2.8060 H   0  0  0  0  0  0
   -3.4900    3.0750   -2.6840 H   0  0  0  0  0  0
   -3.8710    2.8850    0.0760 C   0  0  0  0  0  0
   -3.6010    3.1260    1.1050 H   0  0  0  0  0  0
   -4.6100    2.0780    0.1110 H   0  0  0  0  0  0
   -4.3510    3.7730   -0.3480 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3  9  2  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  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 13  2  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
 17 21  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  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  2  0  0  0
 29 30  1  0  0  0
 29 38  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
M  END
> <s_m_entry_id>
967

> <s_m_entry_name>
CamMedNP_druglike.978

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   410.466

> <r_qp_dipole>
     3.238

> <r_qp_SASA>
   729.189

> <r_qp_FOSA>
   530.807

> <r_qp_FISA>
    36.246

> <r_qp_PISA>
   162.136

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1320.961

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0079390

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7984570

> <r_qp_QPpolrz>
    43.765

> <r_qp_QPlogPC16>
    11.939

> <r_qp_QPlogPoct>
    16.827

> <r_qp_QPlogPw>
     6.697

> <r_qp_QPlogPo/w>
     5.174

> <r_qp_QPlogS>
    -6.016

> <r_qp_CIQPlogS>
    -6.198

> <r_qp_QPlogHERG>
    -5.566

> <r_qp_QPPCaco>
  4489.263

> <r_qp_QPlogBB>
    -0.237

> <r_qp_QPPMDCK>
  2507.691

> <r_qp_QPlogKp>
    -0.944

> <r_qp_IP(eV)>
     8.506

> <r_qp_EA(eV)>
     0.431

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.684

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.034

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.044982

$$$$
BNY_UY_005_1
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
    1.1450    0.5250   -0.0290 C   0  0  0  0  0  0
   -0.0620    1.2350    0.0420 C   0  0  0  0  0  0
   -0.0540    2.3230    0.0320 H   0  0  0  0  0  0
   -1.2880    0.5670    0.0990 C   0  0  0  0  0  0
   -2.3740    1.4040    0.1670 O   0  0  0  0  0  0
   -3.5210    0.9980   -0.5740 C   0  0  0  0  0  0
   -4.0750    1.9020   -0.8460 H   0  0  0  0  0  0
   -4.1800    0.3870    0.0490 H   0  0  0  0  0  0
   -3.2590    0.4800   -1.5030 H   0  0  0  0  0  0
   -1.3140   -0.8350    0.1350 C   0  0  0  0  0  0
   -2.5410   -1.4360    0.2480 O   0  0  0  0  0  0
   -2.5880   -2.8480    0.4030 C   0  0  0  0  0  0
   -3.6360   -3.1340    0.5350 H   0  0  0  0  0  0
   -2.0420   -3.1690    1.2970 H   0  0  0  0  0  0
   -2.2160   -3.3550   -0.4940 H   0  0  0  0  0  0
   -0.0980   -1.5410    0.0760 C   0  0  0  0  0  0
   -0.1180   -2.6240    0.0660 H   0  0  0  0  0  0
    1.1480   -0.8840    0.0160 C   0  0  0  0  0  0
    2.4630   -1.6070   -0.0300 C   0  0  0  0  0  0
    3.5820   -0.8720   -0.4450 N   0  0  0  0  0  0
    3.4350    0.4840   -0.9890 C   0  0  0  0  0  0
    3.0780    0.4120   -2.0240 H   0  0  0  0  0  0
    4.3940    1.0140   -1.0180 H   0  0  0  0  0  0
    2.4490    1.2760   -0.1340 C   0  0  0  0  0  0
    2.2940    2.2600   -0.5890 H   0  0  0  0  0  0
    2.8490    1.4290    0.8760 H   0  0  0  0  0  0
    2.5690   -2.8960    0.3380 C   0  0  0  0  0  0
    1.7340   -3.4760    0.7080 H   0  0  0  0  0  0
    3.8460   -3.6040    0.2040 C   0  0  0  0  0  0
    5.0050   -2.9100   -0.1710 C   0  0  0  0  0  0
    4.9670   -1.4010   -0.3580 C   0  0  2  0  0  0
    5.7160   -0.7250    0.7360 C   0  0  0  0  0  0
    6.3230   -0.1910    1.5720 N   0  0  0  0  0  0
    5.4530   -1.1780   -1.3170 H   0  0  0  0  0  0
    3.9050   -4.9840    0.4220 C   0  0  0  0  0  0
    3.0140   -5.5360    0.7150 H   0  0  0  0  0  0
    5.1020   -5.6860    0.2430 C   0  0  0  0  0  0
    5.0830   -6.7590    0.4060 H   0  0  0  0  0  0
    6.2640   -5.0200   -0.1520 C   0  0  0  0  0  0
    7.4610   -5.6360   -0.4010 O   0  0  0  0  0  0
    7.5270   -7.0480   -0.2440 C   0  0  0  0  0  0
    8.5470   -7.3630   -0.4850 H   0  0  0  0  0  0
    6.8500   -7.5550   -0.9380 H   0  0  0  0  0  0
    7.3260   -7.3400    0.7920 H   0  0  0  0  0  0
    6.2130   -3.6240   -0.3310 C   0  0  0  0  0  0
    7.3010   -2.8830   -0.7340 O   0  0  0  0  0  0
    8.4300   -3.0180    0.1300 C   0  0  0  0  0  0
    8.9560   -2.0580    0.1400 H   0  0  0  0  0  0
    9.1200   -3.7680   -0.2670 H   0  0  0  0  0  0
    8.1510   -3.2560    1.1630 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
 19 27  2  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  2  0  0  0
 29 35  1  0  0  0
 30 31  1  0  0  0
 30 45  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  3  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
M  END
> <s_m_entry_id>
968

> <s_m_entry_name>
CamMedNP_druglike.979

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   378.427

> <r_qp_dipole>
     6.597

> <r_qp_SASA>
   638.478

> <r_qp_FOSA>
   421.718

> <r_qp_FISA>
    51.922

> <r_qp_PISA>
   164.838

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1174.070

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0370700

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8429750

> <r_qp_QPpolrz>
    39.196

> <r_qp_QPlogPC16>
    10.658

> <r_qp_QPlogPoct>
    15.910

> <r_qp_QPlogPw>
     7.045

> <r_qp_QPlogPo/w>
     4.110

> <r_qp_QPlogS>
    -5.623

> <r_qp_CIQPlogS>
    -6.443

> <r_qp_QPlogHERG>
    -4.859

> <r_qp_QPPCaco>
  3188.041

> <r_qp_QPlogBB>
    -0.225

> <r_qp_QPPMDCK>
  1732.207

> <r_qp_QPlogKp>
    -1.416

> <r_qp_IP(eV)>
     7.999

> <r_qp_EA(eV)>
     0.587

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.343

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.199

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.034651

$$$$
JW_UY_004I
                    3D
 Structure written by MMmdl.
 44 49  0  0  1  0            999 V2000
    1.1040    1.0350   -0.2730 C   0  0  1  0  0  0
    1.7680    1.5940    0.3980 H   0  0  0  0  0  0
    1.5510    1.2930   -1.6960 C   0  0  0  0  0  0
   -0.2510    1.5370   -0.0190 O   0  0  0  0  0  0
   -1.1240    0.4170    0.3100 C   0  0  0  0  0  0
   -2.1020    0.5750   -0.1510 H   0  0  0  0  0  0
   -1.2400    0.3820    1.3990 H   0  0  0  0  0  0
   -0.3930   -0.7670   -0.2420 C   0  0  1  0  0  0
   -0.4960   -0.7640   -1.3380 H   0  0  0  0  0  0
    1.0140   -0.4150    0.1440 C   0  0  1  0  0  0
    1.1000   -0.4380    1.2440 H   0  0  0  0  0  0
   -0.4690   -2.1790    0.2810 C   0  0  1  0  0  0
   -1.5690   -2.9970   -0.3490 C   0  0  0  0  0  0
   -0.5560   -2.2110    1.3740 H   0  0  0  0  0  0
    0.8550   -2.7220   -0.0380 O   0  0  0  0  0  0
    1.7400   -1.6140   -0.3890 C   0  0  0  0  0  0
    1.8520   -1.6160   -1.4780 H   0  0  0  0  0  0
    2.7160   -1.7720    0.0770 H   0  0  0  0  0  0
   -2.7990   -3.1360    0.3170 C   0  0  0  0  0  0
   -2.9770   -2.6810    1.2860 H   0  0  0  0  0  0
   -3.7920   -3.8790   -0.2890 C   0  0  0  0  0  0
   -5.0310   -4.1170    0.2210 O   0  0  0  0  0  0
   -5.6040   -4.9290   -0.8250 C   0  0  0  0  0  0
   -5.8900   -5.8980   -0.4000 H   0  0  0  0  0  0
   -6.5060   -4.4310   -1.2010 H   0  0  0  0  0  0
   -3.6080   -4.4720   -1.5150 C   0  0  0  0  0  0
   -4.7070   -5.1560   -1.9310 O   0  0  0  0  0  0
   -2.4210   -4.3540   -2.2050 C   0  0  0  0  0  0
   -2.2860   -4.8240   -3.1720 H   0  0  0  0  0  0
   -1.3960   -3.6080   -1.6140 C   0  0  0  0  0  0
   -0.4480   -3.5050   -2.1390 H   0  0  0  0  0  0
    2.9140    1.1490   -2.0200 C   0  0  0  0  0  0
    3.6490    0.8670   -1.2740 H   0  0  0  0  0  0
    3.3070    1.3790   -3.3230 C   0  0  0  0  0  0
    4.5780    1.2770   -3.7980 O   0  0  0  0  0  0
    2.4110    1.7470   -4.2970 C   0  0  0  0  0  0
    3.0040    1.9230   -5.5080 O   0  0  0  0  0  0
    4.3760    1.6190   -5.1850 C   0  0  0  0  0  0
    4.7040    0.7770   -5.8050 H   0  0  0  0  0  0
    4.9940    2.4930   -5.4240 H   0  0  0  0  0  0
    1.0720    1.9090   -4.0220 C   0  0  0  0  0  0
    0.3730    2.2040   -4.7960 H   0  0  0  0  0  0
    0.6430    1.6810   -2.7090 C   0  0  0  0  0  0
   -0.4120    1.8110   -2.4750 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 10  1  0  0  0
  3 32  2  0  0  0
  3 43  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
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 13 19  2  0  0  0
 13 30  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 26  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 27  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
969

> <s_m_entry_name>
CamMedNP_druglike.980

> <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>
1

> <r_qp_mol_MW>
   354.359

> <r_qp_dipole>
     0.434

> <r_qp_SASA>
   524.569

> <r_qp_FOSA>
   275.922

> <r_qp_FISA>
    26.160

> <r_qp_PISA>
   222.486

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   973.024

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0001930

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9052700

> <r_qp_QPpolrz>
    34.911

> <r_qp_QPlogPC16>
     9.239

> <r_qp_QPlogPoct>
    14.654

> <r_qp_QPlogPw>
     8.977

> <r_qp_QPlogPo/w>
     2.606

> <r_qp_QPlogS>
    -2.807

> <r_qp_CIQPlogS>
    -4.670

> <r_qp_QPlogHERG>
    -4.126

> <r_qp_QPPCaco>
  5595.280

> <r_qp_QPlogBB>
     0.351

> <r_qp_QPPMDCK>
  3181.683

> <r_qp_QPlogKp>
    -1.218

> <r_qp_IP(eV)>
     9.056

> <r_qp_EA(eV)>
     0.041

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.269

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.192

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
0

> <i_qp_#in56>
26

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
33.482951

$$$$
JW_UY_004H
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    0.9020    0.8800   -0.2690 C   0  0  1  0  0  0
    1.4640    1.5380    0.4060 H   0  0  0  0  0  0
    1.4380    1.0810   -1.6680 C   0  0  0  0  0  0
   -0.5030    1.2840   -0.1510 O   0  0  0  0  0  0
   -1.3030    0.1270    0.2270 C   0  0  0  0  0  0
   -2.2620    0.1670   -0.2970 H   0  0  0  0  0  0
   -1.4800    0.1710    1.3070 H   0  0  0  0  0  0
   -0.4500   -1.0340   -0.1830 C   0  0  1  0  0  0
   -0.4870   -1.1290   -1.2800 H   0  0  0  0  0  0
    0.8980   -0.5380    0.2500 C   0  0  1  0  0  0
    0.9190   -0.4750    1.3510 H   0  0  0  0  0  0
   -0.4470   -2.4040    0.4500 C   0  0  1  0  0  0
   -1.4640   -3.3450   -0.1440 C   0  0  0  0  0  0
   -0.5880   -2.3600    1.5370 H   0  0  0  0  0  0
    0.9320   -2.8560    0.2350 O   0  0  0  0  0  0
    1.7460   -1.7060   -0.1520 C   0  0  0  0  0  0
    1.9240   -1.7750   -1.2290 H   0  0  0  0  0  0
    2.7020   -1.7500    0.3770 H   0  0  0  0  0  0
   -2.8160   -3.2110    0.2010 C   0  0  0  0  0  0
   -3.1280   -2.4390    0.9010 H   0  0  0  0  0  0
   -3.7920   -4.0570   -0.3440 C   0  0  0  0  0  0
   -5.0670   -3.8060    0.1040 O   0  0  0  0  0  0
   -6.0640   -3.8050   -0.9150 C   0  0  0  0  0  0
   -6.8500   -3.1090   -0.6060 H   0  0  0  0  0  0
   -6.5190   -4.7960   -1.0000 H   0  0  0  0  0  0
   -5.6810   -3.4630   -1.8830 H   0  0  0  0  0  0
   -3.4250   -5.0940   -1.2160 C   0  0  0  0  0  0
   -4.4160   -5.9330   -1.6490 O   0  0  0  0  0  0
   -4.0490   -7.0110   -2.5000 C   0  0  0  0  0  0
   -4.9580   -7.5750   -2.7340 H   0  0  0  0  0  0
   -3.3560   -7.6940   -1.9980 H   0  0  0  0  0  0
   -3.6340   -6.6450   -3.4440 H   0  0  0  0  0  0
   -2.0760   -5.2260   -1.5660 C   0  0  0  0  0  0
   -1.7330   -6.0040   -2.2410 H   0  0  0  0  0  0
   -1.1100   -4.3580   -1.0400 C   0  0  0  0  0  0
   -0.0700   -4.4940   -1.3300 H   0  0  0  0  0  0
    2.8270    1.0700   -1.8780 C   0  0  0  0  0  0
    3.5080    0.9150   -1.0440 H   0  0  0  0  0  0
    3.3600    1.2500   -3.1590 C   0  0  0  0  0  0
    4.7240    1.1940   -3.2860 O   0  0  0  0  0  0
    5.1180   -0.1160   -3.6980 C   0  0  0  0  0  0
    6.2100   -0.1300   -3.7670 H   0  0  0  0  0  0
    4.7140   -0.3640   -4.6860 H   0  0  0  0  0  0
    4.8160   -0.8710   -2.9630 H   0  0  0  0  0  0
    2.5180    1.5050   -4.2440 C   0  0  0  0  0  0
    2.9310    1.7260   -5.5310 O   0  0  0  0  0  0
    3.9700    2.6970   -5.6440 C   0  0  0  0  0  0
    3.8760    3.1680   -6.6280 H   0  0  0  0  0  0
    4.9500    2.2140   -5.6040 H   0  0  0  0  0  0
    3.8930    3.4880   -4.8890 H   0  0  0  0  0  0
    1.1360    1.4910   -4.0490 C   0  0  0  0  0  0
    0.4690    1.6600   -4.8910 H   0  0  0  0  0  0
    0.6010    1.2870   -2.7730 C   0  0  0  0  0  0
   -0.4800    1.3040   -2.6480 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 10  1  0  0  0
  3 37  2  0  0  0
  3 53  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
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 13 19  2  0  0  0
 13 35  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 27  2  0  0  0
 22 23  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 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 51  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
970

> <s_m_entry_name>
CamMedNP_druglike.981

> <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>
-2

> <r_qp_mol_MW>
   386.444

> <r_qp_dipole>
     2.383

> <r_qp_SASA>
   631.419

> <r_qp_FOSA>
   462.439

> <r_qp_FISA>
     0.000

> <r_qp_PISA>
   168.980

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1176.849

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0048260

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8537450

> <r_qp_QPpolrz>
    39.989

> <r_qp_QPlogPC16>
    10.358

> <r_qp_QPlogPoct>
    16.054

> <r_qp_QPlogPw>
     7.810

> <r_qp_QPlogPo/w>
     2.811

> <r_qp_QPlogS>
    -4.569

> <r_qp_CIQPlogS>
    -4.569

> <r_qp_QPlogHERG>
    -4.704

> <r_qp_QPPCaco>
  9906.038

> <r_qp_QPlogBB>
    -1.808

> <r_qp_QPPMDCK>
  5899.293

> <r_qp_QPlogKp>
    -0.540

> <r_qp_IP(eV)>
     8.940

> <r_qp_EA(eV)>
     0.007

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.153

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.696

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
3.008443

$$$$
LBS_UY_042
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    0.8440    0.9640   -0.1200 C   0  0  1  0  0  0
    1.3100    1.2580    0.8280 H   0  0  0  0  0  0
   -0.5110    1.6430   -0.2430 C   0  0  0  0  0  0
   -0.8400    1.7550   -1.2820 H   0  0  0  0  0  0
   -0.5190    2.6330    0.2220 H   0  0  0  0  0  0
   -1.4520    0.7950    0.4260 O   0  0  0  0  0  0
   -0.9280   -0.5480    0.4680 C   0  0  2  0  0  0
   -1.6030   -1.1670   -0.1350 H   0  0  0  0  0  0
   -0.9480   -1.0630    1.8920 C   0  0  0  0  0  0
    0.4700   -0.4950   -0.1360 C   0  0  1  0  0  0
    1.2070   -1.1150    0.3880 H   0  0  0  0  0  0
    0.5060   -0.8190   -1.6210 C   0  0  0  0  0  0
   -0.4410   -0.6040   -2.1290 H   0  0  0  0  0  0
    0.7580   -1.8670   -1.8080 H   0  0  0  0  0  0
    1.5120    0.0210   -2.2010 O   0  0  0  0  0  0
    1.7380    1.1540   -1.3380 C   0  0  2  0  0  0
    1.4580    2.0470   -1.9100 H   0  0  0  0  0  0
    3.2060    1.2580   -0.9810 C   0  0  0  0  0  0
    3.7760    2.5170   -0.7350 C   0  0  0  0  0  0
    3.1680    3.4170   -0.8100 H   0  0  0  0  0  0
    5.1290    2.6460   -0.3910 C   0  0  0  0  0  0
    5.5110    3.6460   -0.2120 H   0  0  0  0  0  0
    5.9450    1.5180   -0.2870 C   0  0  0  0  0  0
    7.2760    1.5300    0.0400 O   0  0  0  0  0  0
    7.8740    2.7940    0.2990 C   0  0  0  0  0  0
    8.9260    2.6220    0.5440 H   0  0  0  0  0  0
    7.4070    3.2820    1.1610 H   0  0  0  0  0  0
    7.8390    3.4360   -0.5870 H   0  0  0  0  0  0
    5.3760    0.2610   -0.5390 C   0  0  0  0  0  0
    6.1200   -0.8870   -0.4140 O   0  0  0  0  0  0
    6.7410   -1.1990   -1.6600 C   0  0  0  0  0  0
    7.3280   -2.1120   -1.5220 H   0  0  0  0  0  0
    7.4230   -0.4040   -1.9800 H   0  0  0  0  0  0
    5.9930   -1.3930   -2.4370 H   0  0  0  0  0  0
    4.0220    0.1270   -0.8620 C   0  0  0  0  0  0
    3.6150   -0.8670   -1.0320 H   0  0  0  0  0  0
   -1.2610   -2.4060    2.1430 C   0  0  0  0  0  0
   -1.4920   -3.0780    1.3190 H   0  0  0  0  0  0
   -1.3120   -2.9050    3.4520 C   0  0  0  0  0  0
   -1.6370   -4.2370    3.5400 O   0  0  0  0  0  0
   -2.6550   -4.5250    4.4960 C   0  0  0  0  0  0
   -3.2150   -5.3920    4.1320 H   0  0  0  0  0  0
   -3.3660   -3.7000    4.6220 H   0  0  0  0  0  0
   -2.2070   -4.8030    5.4540 H   0  0  0  0  0  0
   -0.9900   -2.0800    4.5420 C   0  0  0  0  0  0
   -0.9950   -2.6540    5.7860 O   0  0  0  0  0  0
   -0.6780   -1.8290    6.9000 C   0  0  0  0  0  0
   -0.7420   -2.4460    7.8010 H   0  0  0  0  0  0
   -1.4000   -1.0120    7.0040 H   0  0  0  0  0  0
    0.3460   -1.4470    6.8290 H   0  0  0  0  0  0
   -0.6650   -0.7430    4.2920 C   0  0  0  0  0  0
   -0.4110   -0.0560    5.0930 H   0  0  0  0  0  0
   -0.6500   -0.2400    2.9840 C   0  0  0  0  0  0
   -0.4060    0.8090    2.8280 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 10  1  0  0  0
  1 16  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
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  9 37  2  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 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
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 35  1  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
 23 29  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
 29 30  1  0  0  0
 29 35  2  0  0  0
 30 31  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
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 51  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
971

> <s_m_entry_name>
CamMedNP_druglike.982

> <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>
-2

> <r_qp_mol_MW>
   386.444

> <r_qp_dipole>
     4.078

> <r_qp_SASA>
   659.660

> <r_qp_FOSA>
   484.572

> <r_qp_FISA>
     0.000

> <r_qp_PISA>
   175.089

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1205.464

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.400

> <r_qp_dip^2/V>
   0.0137970

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8303880

> <r_qp_QPpolrz>
    41.192

> <r_qp_QPlogPC16>
    10.649

> <r_qp_QPlogPoct>
    16.530

> <r_qp_QPlogPw>
     7.919

> <r_qp_QPlogPo/w>
     3.145

> <r_qp_QPlogS>
    -4.866

> <r_qp_CIQPlogS>
    -4.866

> <r_qp_QPlogHERG>
    -5.111

> <r_qp_QPPCaco>
  9906.038

> <r_qp_QPlogBB>
    -1.764

> <r_qp_QPPMDCK>
  5899.293

> <r_qp_QPlogKp>
    -0.519

> <r_qp_IP(eV)>
     8.936

> <r_qp_EA(eV)>
    -0.103

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.236

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.517

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
1.592345

$$$$
JW_UY_004G
                    3D
 Structure written by MMmdl.
 44 48  0  0  1  0            999 V2000
    0.9630    0.6300    0.6550 C   0  0  0  0  0  0
    2.2660    1.0260    1.3030 C   0  0  0  0  0  0
    2.3100    0.6330    2.3280 H   0  0  0  0  0  0
    0.5350    1.2760   -0.5160 C   0  0  0  0  0  0
    1.1150    2.0720   -0.9710 H   0  0  0  0  0  0
   -0.6550    0.8710   -1.0820 C   0  0  0  0  0  0
   -1.2110    1.3860   -2.2120 O   0  0  0  0  0  0
   -2.4080    0.5890   -2.3100 C   0  0  0  0  0  0
   -3.2770    1.2570   -2.2940 H   0  0  0  0  0  0
   -2.3960    0.0540   -3.2670 H   0  0  0  0  0  0
   -1.4180   -0.1310   -0.5310 C   0  0  0  0  0  0
   -2.5490   -0.3750   -1.2460 O   0  0  0  0  0  0
    3.5120    0.5930    0.5200 C   0  0  2  0  0  0
    3.5140    1.0010   -0.4990 H   0  0  0  0  0  0
   -1.0340   -0.7840    0.6200 C   0  0  0  0  0  0
   -1.6460   -1.5700    1.0470 H   0  0  0  0  0  0
    0.1690   -0.3950    1.2180 C   0  0  0  0  0  0
    0.4900   -0.8980    2.1280 H   0  0  0  0  0  0
    2.2590    2.1180    1.4220 H   0  0  0  0  0  0
    3.7600   -0.9180    0.5050 C   0  0  1  0  0  0
    3.1850   -1.6330   -0.7260 C   0  0  0  0  0  0
    3.3020   -3.1380   -0.6420 C   0  0  0  0  0  0
    3.6780   -1.2790   -1.6420 H   0  0  0  0  0  0
    2.1280   -1.3850   -0.8600 H   0  0  0  0  0  0
    3.3570   -1.3620    1.4250 H   0  0  0  0  0  0
    5.2760   -0.9960    0.5570 C   0  0  0  0  0  0
    5.7470   -0.9580   -0.4310 H   0  0  0  0  0  0
    5.6180   -1.8980    1.0740 H   0  0  0  0  0  0
    5.6990    0.1500    1.2910 O   0  0  0  0  0  0
    4.7440    1.1190    1.2170 C   0  0  0  0  0  0
    4.8870    2.2520    1.6500 O   0  0  0  0  0  0
    2.3080   -3.8860    0.0110 C   0  0  0  0  0  0
    1.4410   -3.4100    0.4570 H   0  0  0  0  0  0
    2.4540   -5.2580    0.0630 C   0  0  0  0  0  0
    1.5840   -6.1310    0.6400 O   0  0  0  0  0  0
    3.5400   -5.8920   -0.4920 C   0  0  0  0  0  0
    3.4920   -7.2410   -0.3300 O   0  0  0  0  0  0
    2.2400   -7.3880    0.3720 C   0  0  0  0  0  0
    1.5710   -8.0130   -0.2300 H   0  0  0  0  0  0
    2.4310   -7.8940    1.3260 H   0  0  0  0  0  0
    4.5370   -5.1920   -1.1350 C   0  0  0  0  0  0
    5.3880   -5.7040   -1.5710 H   0  0  0  0  0  0
    4.4120   -3.8020   -1.2120 C   0  0  0  0  0  0
    5.1860   -3.2340   -1.7250 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 19  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 11  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 12  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 13 30  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 17 18  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 22 32  2  0  0  0
 22 43  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 41 42  1  0  0  0
 41 43  2  0  0  0
 43 44  1  0  0  0
M  END
> <s_m_entry_id>
972

> <s_m_entry_name>
CamMedNP_druglike.983

> <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>
3

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   354.359

> <r_qp_dipole>
     4.588

> <r_qp_SASA>
   546.606

> <r_qp_FOSA>
   269.667

> <r_qp_FISA>
    75.512

> <r_qp_PISA>
   201.427

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1006.768

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0209080

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8887450

> <r_qp_QPpolrz>
    33.492

> <r_qp_QPlogPC16>
     9.667

> <r_qp_QPlogPoct>
    14.266

> <r_qp_QPlogPw>
     7.946

> <r_qp_QPlogPo/w>
     2.655

> <r_qp_QPlogS>
    -2.783

> <r_qp_CIQPlogS>
    -4.870

> <r_qp_QPlogHERG>
    -4.293

> <r_qp_QPPCaco>
  1904.683

> <r_qp_QPlogBB>
    -0.315

> <r_qp_QPPMDCK>
   992.671

> <r_qp_QPlogKp>
    -1.818

> <r_qp_IP(eV)>
     9.178

> <r_qp_EA(eV)>
     0.130

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.234

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.836

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
8.897989

$$$$
JW_UY_004F
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    0.9030    0.6780    0.5180 C   0  0  0  0  0  0
    2.2640    1.1700    0.9400 C   0  0  0  0  0  0
    2.4230    0.9540    2.0060 H   0  0  0  0  0  0
    0.3410    1.0860   -0.6960 C   0  0  0  0  0  0
    0.8770    1.7670   -1.3530 H   0  0  0  0  0  0
   -0.9210    0.6200   -1.0790 C   0  0  0  0  0  0
   -1.3950    1.0260   -2.3030 O   0  0  0  0  0  0
   -2.3230    2.0980   -2.1370 C   0  0  0  0  0  0
   -2.6120    2.4450   -3.1340 H   0  0  0  0  0  0
   -1.8660    2.9410   -1.6070 H   0  0  0  0  0  0
   -3.2300    1.7700   -1.6190 H   0  0  0  0  0  0
   -1.6380   -0.2840   -0.2800 C   0  0  0  0  0  0
   -2.8480   -0.7060   -0.7660 O   0  0  0  0  0  0
   -3.5320   -1.7110   -0.0290 C   0  0  0  0  0  0
   -4.4400   -1.9710   -0.5820 H   0  0  0  0  0  0
   -3.8380   -1.3380    0.9540 H   0  0  0  0  0  0
   -2.9270   -2.6190    0.0620 H   0  0  0  0  0  0
    3.4330    0.6100    0.1160 C   0  0  2  0  0  0
    3.3620    0.9060   -0.9380 H   0  0  0  0  0  0
   -1.0790   -0.6800    0.9380 C   0  0  0  0  0  0
   -1.5930   -1.3610    1.6080 H   0  0  0  0  0  0
    0.1770   -0.2000    1.3330 C   0  0  0  0  0  0
    0.5860   -0.5270    2.2870 H   0  0  0  0  0  0
    2.2590    2.2660    0.8760 H   0  0  0  0  0  0
    3.6360   -0.9010    0.2480 C   0  0  1  0  0  0
    2.9550   -1.7220   -0.8580 C   0  0  0  0  0  0
    2.9850   -3.2050   -0.5830 C   0  0  0  0  0  0
    3.4190   -1.5180   -1.8320 H   0  0  0  0  0  0
    1.9080   -1.4230   -0.9750 H   0  0  0  0  0  0
    3.2870   -1.2280    1.2370 H   0  0  0  0  0  0
    5.1480   -1.0330    0.2040 C   0  0  0  0  0  0
    5.5470   -1.1250   -0.8130 H   0  0  0  0  0  0
    5.4980   -1.8850    0.7940 H   0  0  0  0  0  0
    5.6600    0.1690    0.7710 O   0  0  0  0  0  0
    4.7320    1.1610    0.6580 C   0  0  0  0  0  0
    4.9440    2.3270    0.9500 O   0  0  0  0  0  0
    1.9860   -3.7980    0.1980 C   0  0  0  0  0  0
    1.1760   -3.1930    0.5990 H   0  0  0  0  0  0
    1.9990   -5.1740    0.4590 C   0  0  0  0  0  0
    0.9560   -5.6150    1.2370 O   0  0  0  0  0  0
    0.3160   -6.7900    0.7460 C   0  0  0  0  0  0
   -0.7360   -6.7430    1.0450 H   0  0  0  0  0  0
    0.7490   -7.6800    1.2110 H   0  0  0  0  0  0
    0.3460   -6.8660   -0.3470 H   0  0  0  0  0  0
    3.0520   -5.9740   -0.0140 C   0  0  0  0  0  0
    3.0480   -7.2930    0.3530 O   0  0  0  0  0  0
    4.1100   -8.1170   -0.1130 C   0  0  0  0  0  0
    3.9390   -9.1280    0.2690 H   0  0  0  0  0  0
    5.0750   -7.7740    0.2740 H   0  0  0  0  0  0
    4.1160   -8.1720   -1.2070 H   0  0  0  0  0  0
    4.0480   -5.3790   -0.7970 C   0  0  0  0  0  0
    4.8800   -5.9500   -1.1970 H   0  0  0  0  0  0
    4.0100   -4.0100   -1.0850 C   0  0  0  0  0  0
    4.7990   -3.5800   -1.6990 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  4  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 24  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 12  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 20  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 25  1  0  0  0
 18 35  1  0  0  0
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 25 31  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 27 37  2  0  0  0
 27 53  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  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 51  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
973

> <s_m_entry_name>
CamMedNP_druglike.984

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   386.444

> <r_qp_dipole>
     6.231

> <r_qp_SASA>
   643.140

> <r_qp_FOSA>
   452.156

> <r_qp_FISA>
    58.729

> <r_qp_PISA>
   132.255

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1198.999

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0323800

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8486700

> <r_qp_QPpolrz>
    37.956

> <r_qp_QPlogPC16>
    10.709

> <r_qp_QPlogPoct>
    15.592

> <r_qp_QPlogPw>
     6.711

> <r_qp_QPlogPo/w>
     3.944

> <r_qp_QPlogS>
    -3.961

> <r_qp_CIQPlogS>
    -5.321

> <r_qp_QPlogHERG>
    -4.611

> <r_qp_QPPCaco>
  2747.724

> <r_qp_QPlogBB>
    -0.462

> <r_qp_QPPMDCK>
  1475.122

> <r_qp_QPlogKp>
    -1.368

> <r_qp_IP(eV)>
     9.079

> <r_qp_EA(eV)>
    -0.012

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.154

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.902

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
1.813341

$$$$
UB_MBA_69
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
   12.1940   -5.0710   -0.0420 C   0  0  0  0  0  0
   13.6640   -4.8440    0.1990 C   0  0  0  0  0  0
   14.4710   -6.1200    0.4710 C   0  0  2  0  0  0
   14.3930   -6.8340   -0.3580 H   0  0  0  0  0  0
   14.1740   -6.7990    1.8100 C   0  0  2  0  0  0
   15.5270   -7.3920    2.1630 C   0  0  0  0  0  0
   15.6650   -7.4770    3.2460 H   0  0  0  0  0  0
   15.7020   -8.3740    1.7080 H   0  0  0  0  0  0
   13.0690   -7.8640    1.7570 C   0  0  0  0  0  0
   12.8040   -8.5070    3.0980 C   0  0  0  0  0  0
   13.3250   -8.6340    1.0180 H   0  0  0  0  0  0
   12.1270   -7.4280    1.4100 H   0  0  0  0  0  0
   13.9280   -6.0300    2.5560 H   0  0  0  0  0  0
   13.8040   -4.1330    1.0240 H   0  0  0  0  0  0
   14.0660   -4.3310   -0.6850 H   0  0  0  0  0  0
   11.2430   -4.5720    0.8600 C   0  0  0  0  0  0
   11.5600   -4.0120    1.7380 H   0  0  0  0  0  0
    9.8780   -4.7660    0.6380 C   0  0  0  0  0  0
    9.0370   -4.2230    1.5740 O   0  0  0  0  0  0
    8.0360   -3.3850    0.9960 C   0  0  0  0  0  0
    7.7590   -2.6370    1.7450 H   0  0  0  0  0  0
    7.1400   -3.9660    0.7630 H   0  0  0  0  0  0
    8.3940   -2.8510    0.1080 H   0  0  0  0  0  0
    9.4590   -5.5190   -0.4630 C   0  0  0  0  0  0
    8.1390   -5.8040   -0.6980 O   0  0  0  0  0  0
    7.7340   -6.9110    0.1100 C   0  0  0  0  0  0
    6.7010   -7.1560   -0.1550 H   0  0  0  0  0  0
    7.7570   -6.6590    1.1750 H   0  0  0  0  0  0
    8.3520   -7.7950   -0.0870 H   0  0  0  0  0  0
   10.3920   -5.9900   -1.3870 C   0  0  0  0  0  0
   10.0600   -6.5450   -2.2600 H   0  0  0  0  0  0
   11.7540   -5.7660   -1.1790 C   0  0  0  0  0  0
   12.4700   -6.1440   -1.9050 H   0  0  0  0  0  0
   15.9310   -5.7630    0.6230 C   0  0  0  0  0  0
   16.4900   -6.4790    1.6400 O   0  0  0  0  0  0
   16.5440   -4.9620   -0.0660 O   0  0  0  0  0  0
   13.1700   -9.8360    3.3420 C   0  0  0  0  0  0
   13.6450  -10.4260    2.5610 H   0  0  0  0  0  0
   12.9250  -10.4390    4.5860 C   0  0  0  0  0  0
   13.3510  -11.7430    4.6640 O   0  0  0  0  0  0
   12.4980  -12.6280    5.3860 C   0  0  0  0  0  0
   12.6400  -13.6320    4.9730 H   0  0  0  0  0  0
   11.4380  -12.3740    5.2760 H   0  0  0  0  0  0
   12.7910  -12.6650    6.4390 H   0  0  0  0  0  0
   12.3480   -9.6930    5.6280 C   0  0  0  0  0  0
   12.2160  -10.3060    6.8450 O   0  0  0  0  0  0
   11.6540   -9.5560    7.9140 C   0  0  0  0  0  0
   11.6290  -10.2020    8.7980 H   0  0  0  0  0  0
   10.6240   -9.2610    7.6900 H   0  0  0  0  0  0
   12.2740   -8.6870    8.1560 H   0  0  0  0  0  0
   11.9720   -8.3680    5.3770 C   0  0  0  0  0  0
   11.5120   -7.7490    6.1400 H   0  0  0  0  0  0
   12.1900   -7.7840    4.1240 C   0  0  0  0  0  0
   11.8840   -6.7520    3.9610 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 16  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 34  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 35  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 10 37  2  0  0  0
 10 53  1  0  0  0
 16 17  1  0  0  0
 16 18  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
 24 30  1  0  0  0
 25 26  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  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 51  1  0  0  0
 46 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
974

> <s_m_entry_name>
CamMedNP_druglike.985

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   386.444

> <r_qp_dipole>
     6.850

> <r_qp_SASA>
   641.778

> <r_qp_FOSA>
   430.562

> <r_qp_FISA>
    58.537

> <r_qp_PISA>
   152.680

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1202.679

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0390140

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8522090

> <r_qp_QPpolrz>
    38.298

> <r_qp_QPlogPC16>
    10.888

> <r_qp_QPlogPoct>
    15.850

> <r_qp_QPlogPw>
     6.845

> <r_qp_QPlogPo/w>
     3.993

> <r_qp_QPlogS>
    -3.935

> <r_qp_CIQPlogS>
    -5.321

> <r_qp_QPlogHERG>
    -4.652

> <r_qp_QPPCaco>
  2759.281

> <r_qp_QPlogBB>
    -0.456

> <r_qp_QPPMDCK>
  1481.830

> <r_qp_QPlogKp>
    -1.292

> <r_qp_IP(eV)>
     9.031

> <r_qp_EA(eV)>
     0.176

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.165

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.254

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
2.289702

$$$$
BNG_UY_XX63
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    0.1820    1.5840   -1.2800 C   0  0  0  0  0  0
    1.0540    2.2050   -1.5400 H   0  0  0  0  0  0
   -0.2680    1.4080   -2.2670 H   0  0  0  0  0  0
   -0.7670    2.5850   -0.5040 C   0  0  0  0  0  0
   -0.2470    4.0000   -0.4490 C   0  0  0  0  0  0
   -0.0760    4.3820   -1.4610 H   0  0  0  0  0  0
    0.6980    4.0310    0.1030 H   0  0  0  0  0  0
   -0.9440    4.6810    0.0510 H   0  0  0  0  0  0
   -2.0230    2.3240   -0.0290 C   0  0  0  0  0  0
   -2.6650    3.0910    0.3890 H   0  0  0  0  0  0
   -2.3880    0.9060   -0.0190 C   0  0  2  0  0  0
   -2.3950    0.5560   -1.3630 O   0  0  0  0  0  0
   -3.6680    0.7280   -1.9860 C   0  0  0  0  0  0
   -3.5730    0.4270   -3.0330 H   0  0  0  0  0  0
   -3.9770    1.7770   -1.9560 H   0  0  0  0  0  0
   -4.4300    0.1000   -1.5140 H   0  0  0  0  0  0
   -1.5570   -0.8380    0.9120 C   0  0  2  0  0  0
   -0.7880   -0.0520    0.8820 H   0  0  0  0  0  0
   -2.7940   -0.3950    0.2860 O   0  0  0  0  0  0
   -0.6400   -1.8060    0.2280 C   0  0  1  0  0  0
   -1.2360   -3.0120   -0.2130 O   0  0  0  0  0  0
    0.1600   -2.0700    0.9380 H   0  0  0  0  0  0
   -0.0200   -1.1480   -1.0540 C   0  0  2  0  0  0
   -0.8040   -0.9030   -1.7750 H   0  0  0  0  0  0
    0.5250   -2.4380   -1.6030 C   0  0  0  0  0  0
    1.5950   -2.7370   -2.3410 C   0  0  0  0  0  0
    1.8030   -3.7620   -2.6420 H   0  0  0  0  0  0
    2.2890   -1.9850   -2.6910 H   0  0  0  0  0  0
    0.8170    0.1910   -0.7850 C   0  0  1  0  0  0
    2.0800    0.0830   -1.5030 O   0  0  0  0  0  0
    1.0440    0.2700    0.2840 H   0  0  0  0  0  0
    3.1870    0.5880   -0.8890 C   0  0  0  0  0  0
    4.3960    0.4530   -1.7400 C   0  0  0  0  0  0
    5.7070    0.5780   -1.0250 C   0  0  0  0  0  0
    6.5580    0.4420   -1.7020 H   0  0  0  0  0  0
    5.7880   -0.1800   -0.2390 H   0  0  0  0  0  0
    5.8040    1.5680   -0.5670 H   0  0  0  0  0  0
    4.3120    0.2630   -3.0640 C   0  0  0  0  0  0
    5.2050    0.1770   -3.6760 H   0  0  0  0  0  0
    3.3620    0.1990   -3.5870 H   0  0  0  0  0  0
    3.2180    1.0770    0.2310 O   0  0  0  0  0  0
   -0.4150   -3.5170   -1.1850 C   0  0  0  0  0  0
   -0.4690   -4.6480   -1.6410 O   0  0  0  0  0  0
   -2.4470    0.8940    1.7100 C   0  0  0  0  0  0
   -3.4850    1.1020    2.0190 H   0  0  0  0  0  0
   -1.8200    1.6740    2.1710 H   0  0  0  0  0  0
   -2.0210   -0.5180    2.2640 C   0  0  2  0  0  0
   -2.9000   -1.0960    2.5730 H   0  0  0  0  0  0
   -0.9730   -0.4930    3.3570 C   0  0  0  0  0  0
   -0.1020    0.1110    3.0800 H   0  0  0  0  0  0
   -0.6220   -1.5070    3.5740 H   0  0  0  0  0  0
   -1.3910   -0.0700    4.2760 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 29  1  0  0  0
  4  5  1  0  0  0
  4  9  2  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
 11 12  1  0  0  0
 11 19  1  0  0  0
 11 44  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  1  0  0  0
 17 20  1  0  0  0
 17 47  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 21 42  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 29  1  0  0  0
 25 26  2  0  0  0
 25 42  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 41  2  0  0  0
 33 34  1  0  0  0
 33 38  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
M  END
> <s_m_entry_id>
975

> <s_m_entry_name>
CamMedNP_druglike.986

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   362.422

> <r_qp_dipole>
     7.095

> <r_qp_SASA>
   632.477

> <r_qp_FOSA>
   475.578

> <r_qp_FISA>
    96.452

> <r_qp_PISA>
    60.447

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1170.116

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0430150

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8490630

> <r_qp_QPpolrz>
    37.399

> <r_qp_QPlogPC16>
    10.205

> <r_qp_QPlogPoct>
    15.671

> <r_qp_QPlogPw>
     6.895

> <r_qp_QPlogPo/w>
     3.410

> <r_qp_QPlogS>
    -4.084

> <r_qp_CIQPlogS>
    -3.962

> <r_qp_QPlogHERG>
    -4.263

> <r_qp_QPPCaco>
  1205.711

> <r_qp_QPlogBB>
    -0.690

> <r_qp_QPPMDCK>
   605.570

> <r_qp_QPlogKp>
    -2.508

> <r_qp_IP(eV)>
     8.391

> <r_qp_EA(eV)>
     1.079

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.155

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.358

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
5

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.092654

$$$$
JFA_UY_072
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
    1.4190    1.0540    0.1590 C   0  0  0  0  0  0
    0.0880    1.3210   -0.2300 C   0  0  0  0  0  0
   -0.2260    2.3150   -0.5360 H   0  0  0  0  0  0
   -0.8280    0.2980   -0.2070 C   0  0  0  0  0  0
   -0.4710   -0.9660    0.1740 C   0  0  0  0  0  0
    0.8290   -1.2750    0.5430 C   0  0  0  0  0  0
    1.0380   -2.5790    0.9240 O   0  0  0  0  0  0
    2.2020   -3.1920    0.3570 C   0  0  0  0  0  0
    1.8730   -4.6410    0.1400 C   0  0  0  0  0  0
    0.9120   -4.8000   -0.3490 H   0  0  0  0  0  0
    2.6010   -5.7230    0.4800 C   0  0  0  0  0  0
    3.9520   -5.6870    1.1400 C   0  0  0  0  0  0
    4.3680   -4.6820    1.2290 H   0  0  0  0  0  0
    4.6690   -6.2760    0.5580 H   0  0  0  0  0  0
    3.8900   -6.1160    2.1450 H   0  0  0  0  0  0
    2.0840   -7.1100    0.2010 C   0  0  0  0  0  0
    2.7670   -7.6420   -0.4700 H   0  0  0  0  0  0
    1.0960   -7.1010   -0.2700 H   0  0  0  0  0  0
    2.0010   -7.6780    1.1340 H   0  0  0  0  0  0
    3.0320   -3.0650    1.0550 H   0  0  0  0  0  0
    2.4580   -2.7540   -0.6160 H   0  0  0  0  0  0
    1.8050   -0.2630    0.5690 C   0  0  0  0  0  0
    3.0500   -0.5550    0.9840 N   0  0  0  0  0  0
    3.9100    0.4670    0.9960 C   0  0  0  0  0  0
    3.6820    1.7780    0.6190 C   0  0  0  0  0  0
    2.3950    2.0750    0.1580 C   0  0  0  0  0  0
    2.0500    3.3600   -0.2070 O   0  0  0  0  0  0
    2.5170    3.6410   -1.5280 C   0  0  0  0  0  0
    2.1020    4.6070   -1.8300 H   0  0  0  0  0  0
    2.1720    2.8860   -2.2440 H   0  0  0  0  0  0
    3.6080    3.7190   -1.5530 H   0  0  0  0  0  0
   -2.1400    0.3980   -0.5440 O   0  0  0  0  0  0
   -2.5800   -0.9570   -0.3230 C   0  0  0  0  0  0
   -2.9900   -1.3500   -1.2600 H   0  0  0  0  0  0
   -3.3740   -0.9500    0.4330 H   0  0  0  0  0  0
   -1.5240   -1.8300    0.1220 O   0  0  0  0  0  0
    5.1930    0.3060    1.4160 O   0  0  0  0  0  0
    5.7900    1.5230    1.3190 C   0  0  0  0  0  0
    6.8260    1.5580    1.6260 H   0  0  0  0  0  0
    4.9050    2.4620    0.8390 C   0  0  0  0  0  0
    5.1160    3.5090    0.6690 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 22  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 37  1  0  0  0
 25 26  2  0  0  0
 25 40  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
976

> <s_m_entry_name>
CamMedNP_druglike.987

> <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>
   327.336

> <r_qp_dipole>
     4.653

> <r_qp_SASA>
   531.067

> <r_qp_FOSA>
   345.263

> <r_qp_FISA>
     5.563

> <r_qp_PISA>
   180.241

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   959.710

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0225630

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8860170

> <r_qp_QPpolrz>
    31.406

> <r_qp_QPlogPC16>
     8.575

> <r_qp_QPlogPoct>
    12.343

> <r_qp_QPlogPw>
     5.811

> <r_qp_QPlogPo/w>
     3.537

> <r_qp_QPlogS>
    -3.274

> <r_qp_CIQPlogS>
    -4.831

> <r_qp_QPlogHERG>
    -4.236

> <r_qp_QPPCaco>
  8773.012

> <r_qp_QPlogBB>
     0.275

> <r_qp_QPPMDCK>
  5173.472

> <r_qp_QPlogKp>
    -0.603

> <r_qp_IP(eV)>
     8.465

> <r_qp_EA(eV)>
     1.344

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.030

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.397

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
43.493332

$$$$
PTA_UDS_101
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    1.5430    0.7260   -0.4820 C   0  0  0  0  0  0
    0.3360    1.3560   -0.8000 C   0  0  0  0  0  0
    0.3680    2.2370   -1.4330 H   0  0  0  0  0  0
   -0.8660    0.8440   -0.3070 C   0  0  0  0  0  0
   -2.1130    1.3540   -0.5450 O   0  0  0  0  0  0
   -2.1940    2.4920   -1.3940 C   0  0  0  0  0  0
   -3.2500    2.7620   -1.4910 H   0  0  0  0  0  0
   -1.8150    2.2660   -2.3960 H   0  0  0  0  0  0
   -1.6710    3.3480   -0.9560 H   0  0  0  0  0  0
   -0.8470   -0.2920    0.5090 C   0  0  0  0  0  0
   -1.7810   -0.6930    0.8970 H   0  0  0  0  0  0
    0.3580   -0.9210    0.8300 C   0  0  0  0  0  0
    0.3550   -1.8040    1.4640 H   0  0  0  0  0  0
    1.5530   -0.4070    0.3280 C   0  0  0  0  0  0
    2.8340   -1.0510    0.6400 C   0  0  0  0  0  0
    2.8890   -2.0090    1.4030 O   0  0  0  0  0  0
    4.0360   -0.4730   -0.0050 C   0  0  0  0  0  0
    5.3570   -1.1020    0.1250 C   0  0  0  0  0  0
    3.8740    0.6210   -0.7580 C   0  0  0  0  0  0
    4.6790    1.1170   -1.2860 H   0  0  0  0  0  0
    2.6900    1.2750   -1.0000 O   0  0  0  0  0  0
    5.6630   -2.2920   -0.5930 C   0  0  0  0  0  0
    4.6680   -2.7690   -1.4120 O   0  0  0  0  0  0
    4.8550   -4.0580   -1.9810 C   0  0  0  0  0  0
    3.9370   -4.3250   -2.5120 H   0  0  0  0  0  0
    5.0240   -4.8150   -1.2070 H   0  0  0  0  0  0
    5.6710   -4.0500   -2.7110 H   0  0  0  0  0  0
    6.9250   -2.8840   -0.4570 C   0  0  0  0  0  0
    7.2150   -3.7840   -0.9860 H   0  0  0  0  0  0
    7.8370   -2.2800    0.3850 C   0  0  0  0  0  0
    9.1020   -2.7210    0.6280 O   0  0  0  0  0  0
    9.5660   -1.7200    1.5590 C   0  0  0  0  0  0
    8.5820   -0.7050    1.8440 O   0  0  0  0  0  0
   10.4560   -1.2380    1.1400 H   0  0  0  0  0  0
    9.8420   -2.2150    2.4970 H   0  0  0  0  0  0
    7.5420   -1.1300    1.0770 C   0  0  0  0  0  0
    6.3140   -0.5160    0.9710 C   0  0  0  0  0  0
    6.1030    0.3880    1.5330 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  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 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  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 22  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 22 23  1  0  0  0
 22 28  1  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
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 33 36  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
977

> <s_m_entry_name>
CamMedNP_druglike.988

> <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>
   326.305

> <r_qp_dipole>
     4.293

> <r_qp_SASA>
   523.065

> <r_qp_FOSA>
   252.864

> <r_qp_FISA>
    34.452

> <r_qp_PISA>
   235.749

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   931.624

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0197850

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8819350

> <r_qp_QPpolrz>
    31.455

> <r_qp_QPlogPC16>
     8.885

> <r_qp_QPlogPoct>
    13.107

> <r_qp_QPlogPw>
     7.571

> <r_qp_QPlogPo/w>
     2.731

> <r_qp_QPlogS>
    -2.972

> <r_qp_CIQPlogS>
    -4.525

> <r_qp_QPlogHERG>
    -4.567

> <r_qp_QPPCaco>
  4668.665

> <r_qp_QPlogBB>
     0.087

> <r_qp_QPPMDCK>
  2616.183

> <r_qp_QPlogKp>
    -1.036

> <r_qp_IP(eV)>
     8.672

> <r_qp_EA(eV)>
     0.442

> <i_qp_#metab>
2

> <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>
    69.223

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
52.071399

$$$$
ZTF_UY_004
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
   -2.1370    1.7410    0.0650 C   0  0  0  0  0  0
   -1.7460    2.7520    0.0450 H   0  0  0  0  0  0
   -3.5080    1.4790    0.0370 C   0  0  0  0  0  0
   -4.5040    2.4160   -0.0210 O   0  0  0  0  0  0
   -3.9570    0.1530    0.0700 C   0  0  0  0  0  0
   -5.0250   -0.0540    0.0500 H   0  0  0  0  0  0
   -3.0500   -0.9060    0.1240 C   0  0  0  0  0  0
   -3.4140   -1.9300    0.1460 H   0  0  0  0  0  0
   -1.6820   -0.6360    0.1440 C   0  0  0  0  0  0
   -1.2280    0.6800    0.1170 C   0  0  0  0  0  0
   -0.7040   -1.7290    0.1920 C   0  0  0  0  0  0
   -1.0670   -2.8960    0.2850 O   0  0  0  0  0  0
    0.7240   -1.3380    0.1330 C   0  0  0  0  0  0
    1.7940   -2.3400    0.0470 C   0  0  0  0  0  0
    1.0110   -0.0310    0.1120 C   0  0  0  0  0  0
    2.0180    0.3670    0.0550 H   0  0  0  0  0  0
    0.1070    1.0030    0.1380 O   0  0  0  0  0  0
    2.0340   -3.0360   -1.1710 C   0  0  0  0  0  0
    1.2320   -2.6840   -2.2300 O   0  0  0  0  0  0
    1.2930   -3.4990   -3.3920 C   0  0  0  0  0  0
    0.5230   -3.1490   -4.0860 H   0  0  0  0  0  0
    1.0760   -4.5470   -3.1560 H   0  0  0  0  0  0
    2.2620   -3.3970   -3.8910 H   0  0  0  0  0  0
    3.0560   -3.9920   -1.2390 C   0  0  0  0  0  0
    3.2890   -4.5430   -2.1410 H   0  0  0  0  0  0
    3.8000   -4.2260   -0.1010 C   0  0  0  0  0  0
    4.8250   -5.1160    0.0050 O   0  0  0  0  0  0
    3.5690   -3.5540    1.0750 C   0  0  0  0  0  0
    4.4170   -3.9370    2.0680 O   0  0  0  0  0  0
    5.2080   -4.9300    1.3840 C   0  0  0  0  0  0
    6.2600   -4.6260    1.4180 H   0  0  0  0  0  0
    5.1010   -5.8870    1.9090 H   0  0  0  0  0  0
    2.5760   -2.6060    1.1840 C   0  0  0  0  0  0
    2.4080   -2.0940    2.1260 H   0  0  0  0  0  0
   -4.1040    3.7790   -0.0830 C   0  0  0  0  0  0
   -5.0100    4.3910   -0.1360 H   0  0  0  0  0  0
   -3.5150    3.9780   -0.9840 H   0  0  0  0  0  0
   -3.5580    4.0720    0.8200 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
  4 35  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  2  0  0  0
  9 11  1  0  0  0
 10 17  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 18  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 18 19  1  0  0  0
 18 24  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
 24 26  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 28 33  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 33 34  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>
978

> <s_m_entry_name>
CamMedNP_druglike.989

> <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>
   326.305

> <r_qp_dipole>
     4.280

> <r_qp_SASA>
   522.643

> <r_qp_FOSA>
   252.879

> <r_qp_FISA>
    34.403

> <r_qp_PISA>
   235.361

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   931.721

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0196630

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8827090

> <r_qp_QPpolrz>
    31.455

> <r_qp_QPlogPC16>
     8.886

> <r_qp_QPlogPoct>
    13.107

> <r_qp_QPlogPw>
     7.567

> <r_qp_QPlogPo/w>
     2.731

> <r_qp_QPlogS>
    -2.965

> <r_qp_CIQPlogS>
    -4.525

> <r_qp_QPlogHERG>
    -4.552

> <r_qp_QPPCaco>
  4673.691

> <r_qp_QPlogBB>
     0.088

> <r_qp_QPPMDCK>
  2619.228

> <r_qp_QPlogKp>
    -1.036

> <r_qp_IP(eV)>
     8.672

> <r_qp_EA(eV)>
     0.442

> <i_qp_#metab>
2

> <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>
    69.229

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
52.983104

$$$$
ZTF_UY_090
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.1390    0.2720   -0.0540 C   0  0  0  0  0  0
   -0.1760    0.7370   -0.0670 C   0  0  0  0  0  0
   -0.3720    1.8060   -0.0950 H   0  0  0  0  0  0
   -1.2460   -0.1640   -0.0460 C   0  0  0  0  0  0
   -2.4820    0.4200   -0.0670 O   0  0  0  0  0  0
   -3.6070   -0.4500   -0.0640 C   0  0  0  0  0  0
   -4.5090    0.1690   -0.0900 H   0  0  0  0  0  0
   -3.6410   -1.0480    0.8530 H   0  0  0  0  0  0
   -3.6160   -1.0880   -0.9540 H   0  0  0  0  0  0
   -0.9870   -1.5370   -0.0070 C   0  0  0  0  0  0
   -1.7870   -2.2710    0.0120 H   0  0  0  0  0  0
    0.3310   -2.0040    0.0080 C   0  0  0  0  0  0
    0.5240   -3.0740    0.0380 H   0  0  0  0  0  0
    1.3900   -1.0960   -0.0180 C   0  0  0  0  0  0
    2.7810   -1.5650   -0.0070 C   0  0  0  0  0  0
    3.0390   -2.7600    0.0800 O   0  0  0  0  0  0
    3.8310   -0.5230   -0.0950 C   0  0  0  0  0  0
    5.2560   -0.8650   -0.1920 C   0  0  0  0  0  0
    3.4350    0.7560   -0.1240 C   0  0  0  0  0  0
    4.1120    1.5980   -0.2010 H   0  0  0  0  0  0
    2.1390    1.2100   -0.0790 O   0  0  0  0  0  0
    5.7740   -1.5070   -1.3250 C   0  0  0  0  0  0
    4.9280   -1.7510   -2.3800 O   0  0  0  0  0  0
    4.9050   -3.1300   -2.7500 C   0  0  0  0  0  0
    3.9790   -3.3100   -3.3050 H   0  0  0  0  0  0
    4.9100   -3.7930   -1.8780 H   0  0  0  0  0  0
    5.7440   -3.3620   -3.4140 H   0  0  0  0  0  0
    7.1380   -1.8190   -1.4080 C   0  0  0  0  0  0
    7.5040   -2.2840   -2.3160 H   0  0  0  0  0  0
    8.0040   -1.5220   -0.3480 C   0  0  0  0  0  0
    7.4880   -0.8650    0.7830 C   0  0  0  0  0  0
    6.1230   -0.5610    0.8640 C   0  0  0  0  0  0
    5.7450   -0.0790    1.7640 H   0  0  0  0  0  0
    9.3350   -1.8450   -0.3310 O   0  0  0  0  0  0
    9.8570   -2.5800   -1.4300 C   0  0  0  0  0  0
    9.3500   -3.5440   -1.5400 H   0  0  0  0  0  0
   10.9130   -2.7810   -1.2250 H   0  0  0  0  0  0
    9.8040   -1.9960   -2.3550 H   0  0  0  0  0  0
    9.4470    0.1300    1.6330 C   0  0  0  0  0  0
    9.6490    0.8100    2.4670 H   0  0  0  0  0  0
    9.4210    0.7300    0.7160 H   0  0  0  0  0  0
   10.2600   -0.6010    1.6020 H   0  0  0  0  0  0
    8.2080   -0.5210    1.9010 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  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 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  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 22  2  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 22 23  1  0  0  0
 22 28  1  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
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 34  1  0  0  0
 31 32  2  0  0  0
 31 43  1  0  0  0
 32 33  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
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 39 43  1  0  0  0
M  END
> <s_m_entry_id>
979

> <s_m_entry_name>
CamMedNP_druglike.990

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.348

> <r_qp_dipole>
     2.436

> <r_qp_SASA>
   566.309

> <r_qp_FOSA>
   338.120

> <r_qp_FISA>
    22.407

> <r_qp_PISA>
   205.782

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1031.430

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0057550

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8717760

> <r_qp_QPpolrz>
    33.879

> <r_qp_QPlogPC16>
     9.483

> <r_qp_QPlogPoct>
    13.589

> <r_qp_QPlogPw>
     6.949

> <r_qp_QPlogPo/w>
     3.432

> <r_qp_QPlogS>
    -3.300

> <r_qp_CIQPlogS>
    -4.751

> <r_qp_QPlogHERG>
    -4.588

> <r_qp_QPPCaco>
  6073.192

> <r_qp_QPlogBB>
     0.066

> <r_qp_QPPMDCK>
  3476.410

> <r_qp_QPlogKp>
    -0.727

> <r_qp_IP(eV)>
     8.735

> <r_qp_EA(eV)>
     0.441

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.071

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.393

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
35.646667

$$$$
LBS_UY_014
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    1.3860    0.5360   -0.2740 C   0  0  0  0  0  0
    0.3220    1.3310   -0.7150 C   0  0  0  0  0  0
    0.4800    2.3490   -1.0540 H   0  0  0  0  0  0
   -0.9400    0.7810   -0.6930 C   0  0  0  0  0  0
   -1.1600   -0.5060   -0.2620 C   0  0  0  0  0  0
   -0.1200   -1.3180    0.1630 C   0  0  0  0  0  0
   -0.3960   -2.5670    0.6420 O   0  0  0  0  0  0
   -0.5460   -3.4970   -0.4310 C   0  0  0  0  0  0
   -0.6090   -4.5000    0.0020 H   0  0  0  0  0  0
    0.3150   -3.4740   -1.1080 H   0  0  0  0  0  0
   -1.4700   -3.3110   -0.9870 H   0  0  0  0  0  0
    1.1780   -0.7850    0.1670 C   0  0  0  0  0  0
    2.3570   -1.5590    0.6060 C   0  0  0  0  0  0
    2.2730   -2.7340    0.9410 O   0  0  0  0  0  0
    3.6670   -0.8530    0.6150 C   0  0  0  0  0  0
    4.9150   -1.5020    1.0570 C   0  0  0  0  0  0
    3.6900    0.4050    0.1610 C   0  0  0  0  0  0
    4.5870    1.0100    0.0940 H   0  0  0  0  0  0
    2.6230    1.1300   -0.2990 O   0  0  0  0  0  0
   -2.0840    1.4110   -1.0690 O   0  0  0  0  0  0
   -3.0600    0.3810   -0.8160 C   0  0  0  0  0  0
   -3.5860    0.1570   -1.7510 H   0  0  0  0  0  0
   -3.7860    0.7560   -0.0860 H   0  0  0  0  0  0
   -2.4820   -0.8370   -0.3080 O   0  0  0  0  0  0
    5.3140   -2.7270    0.5070 C   0  0  0  0  0  0
    4.7000   -3.2190   -0.2450 H   0  0  0  0  0  0
    6.5040   -3.3450    0.9140 C   0  0  0  0  0  0
    6.7650   -4.2940    0.4560 H   0  0  0  0  0  0
    7.3110   -2.7460    1.8800 C   0  0  0  0  0  0
    8.4930   -3.2390    2.3620 O   0  0  0  0  0  0
    8.9330   -4.4840    1.8350 C   0  0  0  0  0  0
    9.8800   -4.7370    2.3210 H   0  0  0  0  0  0
    9.1210   -4.4130    0.7580 H   0  0  0  0  0  0
    8.2190   -5.2840    2.0600 H   0  0  0  0  0  0
    6.9150   -1.5280    2.4370 C   0  0  0  0  0  0
    7.5360   -1.0560    3.1950 H   0  0  0  0  0  0
    5.7280   -0.9090    2.0330 C   0  0  0  0  0  0
    5.4460    0.0340    2.4960 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 19  1  0  0  0
  2  3  1  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 24  1  0  0  0
  6  7  1  0  0  0
  6 12  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
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 17  2  0  0  0
 16 25  2  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 19  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  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  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  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
980

> <s_m_entry_name>
CamMedNP_druglike.991

> <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>
   326.305

> <r_qp_dipole>
     4.064

> <r_qp_SASA>
   512.736

> <r_qp_FOSA>
   242.400

> <r_qp_FISA>
    26.386

> <r_qp_PISA>
   243.950

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   920.889

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0179390

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8927760

> <r_qp_QPpolrz>
    31.103

> <r_qp_QPlogPC16>
     8.841

> <r_qp_QPlogPoct>
    12.960

> <r_qp_QPlogPw>
     7.548

> <r_qp_QPlogPo/w>
     2.727

> <r_qp_QPlogS>
    -2.820

> <r_qp_CIQPlogS>
    -4.525

> <r_qp_QPlogHERG>
    -4.430

> <r_qp_QPPCaco>
  5567.744

> <r_qp_QPlogBB>
     0.162

> <r_qp_QPPMDCK>
  3164.762

> <r_qp_QPlogKp>
    -0.858

> <r_qp_IP(eV)>
     8.865

> <r_qp_EA(eV)>
     0.743

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.307

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.219

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
122.987494

$$$$
LBS_UY_037
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    1.4720    0.5740   -0.2500 C   0  0  0  0  0  0
    0.3960    1.3530   -0.6880 C   0  0  0  0  0  0
    0.5410    2.3690   -1.0380 H   0  0  0  0  0  0
   -0.8600    0.7900   -0.6480 C   0  0  0  0  0  0
   -1.0630   -0.4940   -0.2020 C   0  0  0  0  0  0
   -2.3810   -0.8400   -0.2320 O   0  0  0  0  0  0
   -0.0100   -1.2920    0.2200 C   0  0  0  0  0  0
   -0.2680   -2.5390    0.7140 O   0  0  0  0  0  0
   -0.4180   -3.4810   -0.3480 C   0  0  0  0  0  0
   -0.4680   -4.4800    0.0950 H   0  0  0  0  0  0
    0.4380   -3.4570   -1.0330 H   0  0  0  0  0  0
   -1.3490   -3.3090   -0.8990 H   0  0  0  0  0  0
    1.2830   -0.7450    0.2050 C   0  0  0  0  0  0
    2.4740   -1.5030    0.6400 C   0  0  0  0  0  0
    2.4050   -2.6760    0.9860 O   0  0  0  0  0  0
    3.7770   -0.7840    0.6280 C   0  0  0  0  0  0
    5.0350   -1.4160    1.0630 C   0  0  0  0  0  0
    3.7820    0.4700    0.1630 C   0  0  0  0  0  0
    4.6720    1.0830    0.0810 H   0  0  0  0  0  0
    2.7030    1.1800   -0.2930 O   0  0  0  0  0  0
   -2.0140    1.4050   -1.0190 O   0  0  0  0  0  0
   -2.9770    0.3680   -0.7450 C   0  0  0  0  0  0
   -3.6990    0.7430   -0.0110 H   0  0  0  0  0  0
   -3.5100    0.1300   -1.6730 H   0  0  0  0  0  0
    5.4420   -2.6410    0.5180 C   0  0  0  0  0  0
    4.8270   -3.1450   -0.2250 H   0  0  0  0  0  0
    6.6420   -3.2440    0.9180 C   0  0  0  0  0  0
    6.9100   -4.1920    0.4640 H   0  0  0  0  0  0
    7.4520   -2.6290    1.8720 C   0  0  0  0  0  0
    8.6430   -3.1060    2.3470 O   0  0  0  0  0  0
    9.0900   -4.3520    1.8270 C   0  0  0  0  0  0
   10.0430   -4.5930    2.3070 H   0  0  0  0  0  0
    9.2670   -4.2890    0.7480 H   0  0  0  0  0  0
    8.3850   -5.1560    2.0660 H   0  0  0  0  0  0
    7.0490   -1.4110    2.4240 C   0  0  0  0  0  0
    7.6710   -0.9270    3.1730 H   0  0  0  0  0  0
    5.8520   -0.8080    2.0260 C   0  0  0  0  0  0
    5.5640    0.1350    2.4850 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 13  2  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
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 25  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  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  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
981

> <s_m_entry_name>
CamMedNP_druglike.992

> <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>
   326.305

> <r_qp_dipole>
     4.057

> <r_qp_SASA>
   513.191

> <r_qp_FOSA>
   242.907

> <r_qp_FISA>
    26.386

> <r_qp_PISA>
   243.899

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   920.894

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0178760

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8919880

> <r_qp_QPpolrz>
    31.103

> <r_qp_QPlogPC16>
     8.836

> <r_qp_QPlogPoct>
    12.957

> <r_qp_QPlogPw>
     7.548

> <r_qp_QPlogPo/w>
     2.727

> <r_qp_QPlogS>
    -2.827

> <r_qp_CIQPlogS>
    -4.525

> <r_qp_QPlogHERG>
    -4.443

> <r_qp_QPPCaco>
  5567.742

> <r_qp_QPlogBB>
     0.162

> <r_qp_QPPMDCK>
  3164.760

> <r_qp_QPlogKp>
    -0.859

> <r_qp_IP(eV)>
     8.864

> <r_qp_EA(eV)>
     0.745

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.307

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.225

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
120.520498

$$$$
JFA_UY_077
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.1140    0.7930    0.1440 C   0  0  0  0  0  0
   -0.2090    0.8880   -0.3150 C   0  0  0  0  0  0
   -0.5390    1.7660   -0.8660 H   0  0  0  0  0  0
   -1.1040   -0.1480   -0.0700 C   0  0  0  0  0  0
   -2.1280   -0.0800   -0.4260 H   0  0  0  0  0  0
   -0.6770   -1.2680    0.6330 C   0  0  0  0  0  0
   -1.3710   -2.0830    0.8270 H   0  0  0  0  0  0
    0.6440   -1.3560    1.0910 C   0  0  0  0  0  0
    0.9190   -2.2560    1.6310 H   0  0  0  0  0  0
    1.5750   -0.3260    0.8570 C   0  0  0  0  0  0
    2.9200   -0.3730    1.2950 N   0  0  0  0  0  0
    3.3430   -1.5530    2.0530 C   0  0  0  0  0  0
    4.3880   -1.5060    2.3780 H   0  0  0  0  0  0
    3.2510   -2.4590    1.4430 H   0  0  0  0  0  0
    2.7450   -1.6640    2.9650 H   0  0  0  0  0  0
    3.8010    0.6720    1.0000 C   0  0  0  0  0  0
    3.4440    1.7710    0.3140 C   0  0  0  0  0  0
    2.0400    1.9060   -0.1290 C   0  0  0  0  0  0
    1.6430    2.9150   -0.7010 O   0  0  0  0  0  0
    5.0930    0.5070    1.4720 O   0  0  0  0  0  0
    5.9970    1.6290    1.4450 C   0  0  0  0  0  0
    7.4060    1.0240    1.5360 C   0  0  0  0  0  0
    8.1800    1.7980    1.5150 H   0  0  0  0  0  0
    7.5920    0.3180    0.7200 H   0  0  0  0  0  0
    7.5220    0.4470    2.4620 H   0  0  0  0  0  0
    5.7540    2.4730    2.7090 C   0  0  0  0  0  0
    4.7350    2.8700    2.7500 H   0  0  0  0  0  0
    6.4530    3.3150    2.7670 H   0  0  0  0  0  0
    5.8740    1.8620    3.6110 H   0  0  0  0  0  0
    5.8410    2.4680    0.1590 C   0  0  1  0  0  0
    6.4620    3.3710    0.2310 H   0  0  0  0  0  0
    6.2430    1.6980   -0.9790 O   0  0  0  0  0  0
    4.3860    2.8780   -0.0550 C   0  0  0  0  0  0
    4.2350    3.1610   -1.1040 H   0  0  0  0  0  0
    4.1500    3.7550    0.5610 H   0  0  0  0  0  0
    7.3430    2.3460   -1.9900 S   0  0  0  0  0  0
    6.8010    3.5700   -2.5410 O   0  0  0  0  0  0
    8.6370    2.3060   -1.3440 O   0  0  0  0  0  0
    7.2780    1.0770   -3.2290 C   0  0  0  0  0  0
    6.2630    1.0250   -3.6280 H   0  0  0  0  0  0
    7.5680    0.1270   -2.7780 H   0  0  0  0  0  0
    7.9780    1.3430   -4.0240 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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 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 20  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  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
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  2  0  0  0
 36 38  2  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
M  END
> <s_m_entry_id>
982

> <s_m_entry_name>
CamMedNP_druglike.993

> <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>
   337.390

> <r_qp_dipole>
     6.747

> <r_qp_SASA>
   570.511

> <r_qp_FOSA>
   298.970

> <r_qp_FISA>
   110.678

> <r_qp_PISA>
   160.429

> <r_qp_WPSA>
     0.435

> <r_qp_volume>
  1019.393

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.500

> <r_qp_dip^2/V>
   0.0446520

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8586090

> <r_qp_QPpolrz>
    34.890

> <r_qp_QPlogPC16>
     9.631

> <r_qp_QPlogPoct>
    15.976

> <r_qp_QPlogPw>
     9.883

> <r_qp_QPlogPo/w>
     1.717

> <r_qp_QPlogS>
    -2.797

> <r_qp_CIQPlogS>
    -3.404

> <r_qp_QPlogHERG>
    -4.585

> <r_qp_QPPCaco>
   883.773

> <r_qp_QPlogBB>
    -0.557

> <r_qp_QPPMDCK>
   435.244

> <r_qp_QPlogKp>
    -2.802

> <r_qp_IP(eV)>
     8.379

> <r_qp_EA(eV)>
     0.313

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.514

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.731

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.686

> <i_qp_#NandO>
6

> <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>
23

> <r_qp_Jm>
0.887804

$$$$
JDW_UD_102
                    3D
 Structure written by MMmdl.
 31 34  0  0  1  0            999 V2000
    1.2590    0.6620   -0.0660 C   0  0  0  0  0  0
    0.0570    1.3990    0.0260 C   0  0  0  0  0  0
    0.2130    2.7600    0.1500 O   0  0  0  0  0  0
   -0.9460    3.5750    0.2340 C   0  0  0  0  0  0
   -0.6130    4.6140    0.3190 H   0  0  0  0  0  0
   -1.5280    3.3470    1.1320 H   0  0  0  0  0  0
   -1.5500    3.5020   -0.6760 H   0  0  0  0  0  0
   -1.1550    0.7220   -0.0150 C   0  0  0  0  0  0
   -1.2040   -0.6440   -0.1430 C   0  0  0  0  0  0
   -0.0650   -1.4060   -0.2340 C   0  0  0  0  0  0
   -0.1470   -2.4840   -0.3380 H   0  0  0  0  0  0
    1.1850   -0.7620   -0.1920 C   0  0  0  0  0  0
    2.3870   -1.5000   -0.2690 C   0  0  0  0  0  0
    2.3470   -2.8700   -0.4250 O   0  0  0  0  0  0
    2.6620   -3.5180    0.8090 C   0  0  0  0  0  0
    2.4700   -4.5870    0.6830 H   0  0  0  0  0  0
    2.0290   -3.1540    1.6270 H   0  0  0  0  0  0
    3.7200   -3.3930    1.0620 H   0  0  0  0  0  0
    3.6030   -0.8070   -0.2780 C   0  0  0  0  0  0
    3.5260    0.5680   -0.1510 C   0  0  0  0  0  0
    2.4300    1.3240   -0.0340 N   0  0  0  0  0  0
    4.9850   -1.1100   -0.3900 C   0  0  0  0  0  0
    5.4400   -2.0820   -0.5140 H   0  0  0  0  0  0
    5.6490    0.0940   -0.3120 C   0  0  0  0  0  0
    6.6910    0.3780   -0.3460 H   0  0  0  0  0  0
    4.7680    1.1200   -0.1650 O   0  0  0  0  0  0
   -2.4100    1.2490    0.0580 O   0  0  0  0  0  0
   -3.2350    0.0740   -0.0410 C   0  0  0  0  0  0
   -3.8870    0.1740   -0.9160 H   0  0  0  0  0  0
   -3.8600    0.0060    0.8570 H   0  0  0  0  0  0
   -2.4710   -1.1370   -0.1680 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 21  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 27  1  0  0  0
  9 10  1  0  0  0
  9 31  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 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
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 26  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
M  END
> <s_m_entry_id>
983

> <s_m_entry_name>
CamMedNP_druglike.994

> <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>
   273.245

> <r_qp_dipole>
     2.710

> <r_qp_SASA>
   432.628

> <r_qp_FOSA>
   240.135

> <r_qp_FISA>
    22.394

> <r_qp_PISA>
   170.098

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   755.479

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0097240

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9272550

> <r_qp_QPpolrz>
    24.420

> <r_qp_QPlogPC16>
     6.949

> <r_qp_QPlogPoct>
     9.903

> <r_qp_QPlogPw>
     6.061

> <r_qp_QPlogPo/w>
     2.077

> <r_qp_QPlogS>
    -1.734

> <r_qp_CIQPlogS>
    -3.683

> <r_qp_QPlogHERG>
    -3.520

> <r_qp_QPPCaco>
  6074.849

> <r_qp_QPlogBB>
     0.269

> <r_qp_QPPMDCK>
  3477.436

> <r_qp_QPlogKp>
    -1.141

> <r_qp_IP(eV)>
     8.331

> <r_qp_EA(eV)>
     1.220

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.478

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.963

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
364.634025

$$$$
JDW_UD_099
                    3D
 Structure written by MMmdl.
 31 34  0  0  1  0            999 V2000
    1.4140    0.8440   -0.1740 C   0  0  0  0  0  0
    0.1890    1.5930   -0.0910 C   0  0  0  0  0  0
   -0.9920    0.9710   -0.4660 C   0  0  0  0  0  0
   -0.9930   -0.3240   -0.9170 C   0  0  0  0  0  0
    0.1610   -1.0650   -1.0200 C   0  0  0  0  0  0
    1.3720   -0.5040   -0.6570 C   0  0  0  0  0  0
    0.1170   -2.0870   -1.3840 H   0  0  0  0  0  0
    2.4280   -1.3100   -0.8010 N   0  0  0  0  0  0
    3.6000   -0.7600   -0.4710 C   0  0  0  0  0  0
    3.8310    0.5150    0.0090 C   0  0  0  0  0  0
    2.7060    1.3340    0.1880 C   0  0  0  0  0  0
    2.8860    2.6240    0.6300 O   0  0  0  0  0  0
    4.7650   -1.4480   -0.5900 O   0  0  0  0  0  0
    5.7560   -0.6070   -0.1910 C   0  0  0  0  0  0
    5.2370    0.6120    0.1840 C   0  0  0  0  0  0
    6.7560   -1.0140   -0.2330 H   0  0  0  0  0  0
    5.7990    1.4640    0.5390 H   0  0  0  0  0  0
    2.9360    2.6530    2.0570 C   0  0  0  0  0  0
    2.9250    3.7010    2.3700 H   0  0  0  0  0  0
    3.8620    2.2000    2.4250 H   0  0  0  0  0  0
    2.0680    2.1560    2.5060 H   0  0  0  0  0  0
    0.2840    2.8760    0.3810 O   0  0  0  0  0  0
   -0.8380    3.7380    0.2570 C   0  0  0  0  0  0
   -0.5130    4.7440    0.5410 H   0  0  0  0  0  0
   -1.6340    3.4470    0.9490 H   0  0  0  0  0  0
   -1.1940    3.7910   -0.7770 H   0  0  0  0  0  0
   -2.2550    1.4820   -0.4430 O   0  0  0  0  0  0
   -3.0330    0.3760   -0.9350 C   0  0  0  0  0  0
   -3.5590    0.6910   -1.8440 H   0  0  0  0  0  0
   -3.7760    0.1030   -0.1760 H   0  0  0  0  0  0
   -2.2340   -0.7800   -1.2380 O   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 22  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  8  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
 22 23  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
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
M  END
> <s_m_entry_id>
984

> <s_m_entry_name>
CamMedNP_druglike.995

> <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>
   273.245

> <r_qp_dipole>
     3.691

> <r_qp_SASA>
   426.253

> <r_qp_FOSA>
   227.723

> <r_qp_FISA>
    20.376

> <r_qp_PISA>
   178.154

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   755.877

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0180210

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9414520

> <r_qp_QPpolrz>
    24.513

> <r_qp_QPlogPC16>
     7.115

> <r_qp_QPlogPoct>
    10.084

> <r_qp_QPlogPw>
     6.087

> <r_qp_QPlogPo/w>
     2.103

> <r_qp_QPlogS>
    -1.613

> <r_qp_CIQPlogS>
    -3.683

> <r_qp_QPlogHERG>
    -3.329

> <r_qp_QPPCaco>
  6348.519

> <r_qp_QPlogBB>
     0.290

> <r_qp_QPPMDCK>
  3647.068

> <r_qp_QPlogKp>
    -1.075

> <r_qp_IP(eV)>
     8.371

> <r_qp_EA(eV)>
     1.211

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.476

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.095

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
560.051589

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 31 34  0  0  1  0            999 V2000
    1.5630    0.6440   -0.1170 C   0  0  0  0  0  0
    0.3800    1.4140   -0.1860 C   0  0  0  0  0  0
    0.3980    2.4930   -0.0690 H   0  0  0  0  0  0
   -0.8180    0.7740   -0.4030 C   0  0  0  0  0  0
   -2.0360    1.3700   -0.4830 O   0  0  0  0  0  0
   -0.8820   -0.5830   -0.5580 C   0  0  0  0  0  0
   -2.1570   -1.0180   -0.7580 O   0  0  0  0  0  0
   -2.8850    0.2250   -0.7020 C   0  0  0  0  0  0
   -3.4220    0.3610   -1.6470 H   0  0  0  0  0  0
   -3.6160    0.1680    0.1140 H   0  0  0  0  0  0
    0.2600   -1.3630   -0.5170 C   0  0  0  0  0  0
    0.1310   -2.7260   -0.6380 O   0  0  0  0  0  0
    0.3050   -3.1170   -2.0000 C   0  0  0  0  0  0
    0.1820   -4.2030   -2.0550 H   0  0  0  0  0  0
    1.3100   -2.8720   -2.3620 H   0  0  0  0  0  0
   -0.4530   -2.6580   -2.6440 H   0  0  0  0  0  0
    1.5120   -0.7760   -0.2840 C   0  0  0  0  0  0
    2.6010   -1.5630   -0.2360 N   0  0  0  0  0  0
    3.7580   -0.9220   -0.0420 C   0  0  0  0  0  0
    3.9620    0.4360    0.1340 C   0  0  0  0  0  0
    2.8180    1.2440    0.1240 C   0  0  0  0  0  0
    2.9120    2.6140    0.2570 O   0  0  0  0  0  0
    3.0800    2.9680    1.6310 C   0  0  0  0  0  0
    2.9990    4.0560    1.7060 H   0  0  0  0  0  0
    4.0690    2.6770    1.9960 H   0  0  0  0  0  0
    2.2960    2.5260    2.2580 H   0  0  0  0  0  0
    4.9400   -1.5920   -0.0050 O   0  0  0  0  0  0
    5.9110   -0.6590    0.1870 C   0  0  0  0  0  0
    6.9200   -1.0420    0.2350 H   0  0  0  0  0  0
    5.3640    0.6010    0.2750 C   0  0  0  0  0  0
    5.9080    1.5240    0.4220 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 17  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  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 11 12  1  0  0  0
 11 17  2  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
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 27  1  0  0  0
 20 21  2  0  0  0
 20 30  1  0  0  0
 21 22  1  0  0  0
 22 23  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
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
985

> <s_m_entry_name>
CamMedNP_druglike.996

> <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>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   273.245

> <r_qp_dipole>
     3.629

> <r_qp_SASA>
   409.158

> <r_qp_FOSA>
   234.348

> <r_qp_FISA>
    10.526

> <r_qp_PISA>
   164.284

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   736.783

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0178780

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9642000

> <r_qp_QPpolrz>
    23.617

> <r_qp_QPlogPC16>
     6.970

> <r_qp_QPlogPoct>
     9.741

> <r_qp_QPlogPw>
     5.884

> <r_qp_QPlogPo/w>
     2.030

> <r_qp_QPlogS>
    -1.289

> <r_qp_CIQPlogS>
    -3.683

> <r_qp_QPlogHERG>
    -2.895

> <r_qp_QPPCaco>
  7871.951

> <r_qp_QPlogBB>
     0.367

> <r_qp_QPPMDCK>
  4601.601

> <r_qp_QPlogKp>
    -0.943

> <r_qp_IP(eV)>
     8.598

> <r_qp_EA(eV)>
     1.370

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.532

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.423

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
1602.713758

$$$$
JFA_UY_078
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    1.1730    0.6140    0.0770 C   0  0  0  0  0  0
   -0.0540    0.5120   -0.5890 C   0  0  0  0  0  0
   -0.3590    1.2800   -1.3000 H   0  0  0  0  0  0
   -0.8940   -0.5720   -0.3410 C   0  0  0  0  0  0
   -1.8460   -0.6480   -0.8590 H   0  0  0  0  0  0
   -0.5090   -1.5520    0.5700 C   0  0  0  0  0  0
   -1.1650   -2.3980    0.7630 H   0  0  0  0  0  0
    0.7160   -1.4540    1.2400 C   0  0  0  0  0  0
    0.9710   -2.2410    1.9420 H   0  0  0  0  0  0
    1.5740   -0.3700    1.0050 C   0  0  0  0  0  0
    2.8420   -0.2320    1.6760 N   0  0  0  0  0  0
    3.2600   -1.2420    2.6350 C   0  0  0  0  0  0
    4.2380   -1.0100    3.0680 H   0  0  0  0  0  0
    3.3370   -2.2110    2.1340 H   0  0  0  0  0  0
    2.5340   -1.2900    3.4530 H   0  0  0  0  0  0
    3.7010    0.8550    1.4360 C   0  0  0  0  0  0
    4.7910    1.0170    1.9750 O   0  0  0  0  0  0
    3.2320    1.8340    0.4650 C   0  0  0  0  0  0
    2.0720    1.7240   -0.1500 C   0  0  0  0  0  0
    1.7800    2.7170   -1.0630 O   0  0  0  0  0  0
    3.9240    3.0340   -0.0280 C   0  0  0  0  0  0
    4.7350    2.7400   -0.7000 H   0  0  0  0  0  0
    4.3300    3.6610    0.7720 H   0  0  0  0  0  0
    2.7610    3.7490   -0.7590 C   0  0  1  0  0  0
    3.1670    4.5400   -2.0350 C   0  0  0  0  0  0
    2.1930    5.5210   -2.4320 O   0  0  0  0  0  0
    0.5930    5.2410   -2.4930 S   0  0  0  0  0  0
    0.3190    4.1330   -3.3820 O   0  0  0  0  0  0
    0.1570    6.7370   -3.3410 C   0  0  0  0  0  0
    0.6570    6.7520   -4.3110 H   0  0  0  0  0  0
    0.4630    7.5910   -2.7330 H   0  0  0  0  0  0
   -0.9260    6.7460   -3.4780 H   0  0  0  0  0  0
    0.0510    5.3190   -1.1520 O   0  0  0  0  0  0
    3.4660    3.6280   -3.2320 C   0  0  0  0  0  0
    3.6900    4.2220   -4.1260 H   0  0  0  0  0  0
    2.6100    2.9980   -3.4910 H   0  0  0  0  0  0
    4.3170    2.9680   -3.0370 H   0  0  0  0  0  0
    4.4160    5.3980   -1.7520 C   0  0  0  0  0  0
    4.2460    6.0550   -0.8910 H   0  0  0  0  0  0
    4.6380    6.0560   -2.6010 H   0  0  0  0  0  0
    5.3090    4.7960   -1.5580 H   0  0  0  0  0  0
    2.2780    4.4390   -0.0520 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 24  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 25 34  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 27 33  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
M  END
> <s_m_entry_id>
986

> <s_m_entry_name>
CamMedNP_druglike.997

> <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>
   337.390

> <r_qp_dipole>
     2.264

> <r_qp_SASA>
   583.324

> <r_qp_FOSA>
   318.662

> <r_qp_FISA>
   108.700

> <r_qp_PISA>
   155.448

> <r_qp_WPSA>
     0.514

> <r_qp_volume>
  1029.879

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.750

> <r_qp_dip^2/V>
   0.0049790

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8454980

> <r_qp_QPpolrz>
    34.620

> <r_qp_QPlogPC16>
     9.645

> <r_qp_QPlogPoct>
    15.381

> <r_qp_QPlogPw>
     9.892

> <r_qp_QPlogPo/w>
     1.671

> <r_qp_QPlogS>
    -2.727

> <r_qp_CIQPlogS>
    -3.293

> <r_qp_QPlogHERG>
    -4.773

> <r_qp_QPPCaco>
   922.770

> <r_qp_QPlogBB>
    -0.630

> <r_qp_QPPMDCK>
   456.493

> <r_qp_QPlogKp>
    -2.687

> <r_qp_IP(eV)>
     8.816

> <r_qp_EA(eV)>
     0.630

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.593

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.802

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.165

> <i_qp_#NandO>
6

> <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>
23

> <r_qp_Jm>
1.299492

$$$$
UB_AYI_002
                    3D
 Structure written by MMmdl.
 53 58  0  0  1  0            999 V2000
    0.7240    0.1790   -0.0140 C   0  0  0  0  0  0
   -0.5590    0.6580    0.2620 C   0  0  0  0  0  0
   -0.7050    1.6130    0.7600 H   0  0  0  0  0  0
   -1.6650   -0.1020   -0.1090 C   0  0  0  0  0  0
   -2.6680    0.2580    0.1060 H   0  0  0  0  0  0
   -1.4880   -1.3270   -0.7560 C   0  0  0  0  0  0
   -2.3570   -1.9180   -1.0330 H   0  0  0  0  0  0
   -0.1100   -3.0090   -1.6730 O   0  0  0  0  0  0
   -0.2020   -1.7970   -1.0540 C   0  0  0  0  0  0
    0.9060   -1.0520   -0.6570 C   0  0  0  0  0  0
    2.2800   -1.2840   -0.8240 N   0  0  0  0  0  0
    3.0520   -0.1640   -0.2480 C   0  0  2  0  0  0
    3.6410   -0.6230    0.5570 H   0  0  0  0  0  0
    2.0480    0.8560    0.3520 C   0  0  1  0  0  0
    3.3070    1.7590    2.4770 C   0  0  0  0  0  0
    4.5560    1.1060    2.1140 N   0  0  0  0  0  0
    5.1160    0.3220    3.2110 C   0  0  0  0  0  0
    5.9740   -0.2680    2.8670 H   0  0  0  0  0  0
    4.3800   -0.3940    3.5920 H   0  0  0  0  0  0
    5.4430    0.9580    4.0420 H   0  0  0  0  0  0
    5.5480    1.9750    1.4840 C   0  0  0  0  0  0
    5.2900    3.0380    1.5360 H   0  0  0  0  0  0
    6.5120    1.9130    2.0090 H   0  0  0  0  0  0
    3.1960    1.8300    3.5670 H   0  0  0  0  0  0
    3.2520    2.7960    2.1270 H   0  0  0  0  0  0
    2.0880   -0.0270    2.3530 H   0  0  0  0  0  0
    1.2140    1.4850    2.2700 H   0  0  0  0  0  0
    2.9320   -2.3480   -1.4260 C   0  0  0  0  0  0
    2.4770   -3.4300   -1.7620 O   0  0  0  0  0  0
    4.3710   -2.0930   -1.6980 C   0  0  0  0  0  0
    4.9660   -2.9630   -1.9500 H   0  0  0  0  0  0
    6.2480   -0.7680   -1.9880 O   0  0  0  0  0  0
    4.6090    1.6960   -0.9800 C   0  0  1  0  0  0
    5.0990    2.0890   -1.8840 H   0  0  0  0  0  0
    7.6710    0.7590    0.3360 H   0  0  0  0  0  0
   -0.2480   -2.8610   -3.0860 C   0  0  0  0  0  0
   -0.0380   -3.8310   -3.5470 H   0  0  0  0  0  0
    0.4650   -2.1320   -3.4880 H   0  0  0  0  0  0
    7.0220    0.4030   -1.7510 C   0  0  0  0  0  0
    8.0720    0.1170   -1.8820 H   0  0  0  0  0  0
    6.8550    0.9370   -0.3600 C   0  0  0  0  0  0
    6.8280    1.1480   -2.5290 H   0  0  0  0  0  0
    5.7230    1.5480    0.0460 C   0  0  0  0  0  0
    4.8980   -0.8580   -1.7010 C   0  0  0  0  0  0
    4.0000    0.3380   -1.3590 C   0  0  1  0  0  0
    3.4070    0.5220   -2.2700 H   0  0  0  0  0  0
    3.5260    2.7510   -0.7280 C   0  0  0  0  0  0
    3.8620    3.5360   -0.0450 H   0  0  0  0  0  0
    2.1740    2.2460   -0.2700 C   0  0  0  0  0  0
    2.1160    0.9760    1.9030 C   0  0  0  0  0  0
    3.3260    3.2520   -1.6860 H   0  0  0  0  0  0
    1.2140    3.0220   -0.3190 O   0  0  0  0  0  0
   -1.2720   -2.5760   -3.3510 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  9  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 45  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 25  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 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
 21 23  1  0  0  0
 21 43  1  0  0  0
 26 50  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 44  2  0  0  0
 32 39  1  0  0  0
 32 44  1  0  0  0
 33 34  1  0  0  0
 33 43  1  0  0  0
 33 45  1  0  0  0
 33 47  1  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 53  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 41 43  2  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 51  1  0  0  0
 49 52  2  0  0  0
M  END
> <s_m_entry_id>
987

> <s_m_entry_name>
CamMedNP_druglike.998

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <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>
   392.454

> <r_qp_dipole>
     7.911

> <r_qp_SASA>
   537.568

> <r_qp_FOSA>
   323.775

> <r_qp_FISA>
    63.301

> <r_qp_PISA>
   150.492

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1082.283

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.500

> <r_qp_dip^2/V>
   0.0578200

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9483290

> <r_qp_QPpolrz>
    37.954

> <r_qp_QPlogPC16>
    10.188

> <r_qp_QPlogPoct>
    17.849

> <r_qp_QPlogPw>
    10.619

> <r_qp_QPlogPo/w>
     1.428

> <r_qp_QPlogS>
    -0.571

> <r_qp_CIQPlogS>
    -2.793

> <r_qp_QPlogHERG>
    -3.812

> <r_qp_QPPCaco>
   620.174

> <r_qp_QPlogBB>
     0.432

> <r_qp_QPPMDCK>
   326.559

> <r_qp_QPlogKp>
    -4.123

> <r_qp_IP(eV)>
     8.482

> <r_qp_EA(eV)>
     0.067

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.556

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.285

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.709

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
7.942923

$$$$
JTM_UY_XX03_1
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.3540    0.5990   -0.2940 C   0  0  0  0  0  0
    0.1320    1.2420   -0.5000 C   0  0  0  0  0  0
    0.0950    2.3140   -0.6850 H   0  0  0  0  0  0
   -1.0640    0.5160   -0.4580 C   0  0  0  0  0  0
   -2.1870    1.2700   -0.6920 O   0  0  0  0  0  0
   -3.2600    1.0310    0.2150 C   0  0  0  0  0  0
   -3.8170    1.9670    0.3220 H   0  0  0  0  0  0
   -2.9150    0.7360    1.2120 H   0  0  0  0  0  0
   -3.9470    0.2860   -0.1980 H   0  0  0  0  0  0
   -1.0510   -0.8770   -0.2570 C   0  0  0  0  0  0
   -2.2550   -1.5260   -0.3080 O   0  0  0  0  0  0
   -2.2620   -2.9390   -0.1480 C   0  0  0  0  0  0
   -3.2990   -3.2780   -0.2300 H   0  0  0  0  0  0
   -1.8960   -3.2260    0.8430 H   0  0  0  0  0  0
   -1.6880   -3.4290   -0.9420 H   0  0  0  0  0  0
    0.1760   -1.5180   -0.0460 C   0  0  0  0  0  0
    0.2280   -2.5900    0.1230 H   0  0  0  0  0  0
    1.3740   -0.7880   -0.0600 C   0  0  0  0  0  0
    2.6580   -1.5120    0.1660 C   0  0  0  0  0  0
    2.6640   -2.7200    0.3710 O   0  0  0  0  0  0
    3.8170   -0.6700    0.1180 C   0  0  0  0  0  0
    3.8300    0.6840   -0.1100 C   0  0  0  0  0  0
    2.6040    1.4120   -0.3300 C   0  0  0  0  0  0
    2.5720    2.6180   -0.5340 O   0  0  0  0  0  0
    5.0750   -1.1460    0.3000 O   0  0  0  0  0  0
    5.9150   -0.0710    0.1850 C   0  0  0  0  0  0
    5.1870    1.0780   -0.0670 C   0  0  0  0  0  0
    5.5930    2.0720   -0.2030 H   0  0  0  0  0  0
    7.3250   -0.2940    0.3360 C   0  0  0  0  0  0
    7.6140   -1.3400    0.5360 H   0  0  0  0  0  0
    8.1860    0.5770    0.2570 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  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 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  2  0  0  0
 19 21  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
M  END
> <s_m_entry_id>
988

> <s_m_entry_name>
CamMedNP_druglike.999

> <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>
-2

> <r_qp_mol_MW>
   286.240

> <r_qp_dipole>
     5.468

> <r_qp_SASA>
   493.774

> <r_qp_FOSA>
   199.584

> <r_qp_FISA>
   183.249

> <r_qp_PISA>
   110.941

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   844.728

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     8.000

> <r_qp_dip^2/V>
   0.0353950

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8752160

> <r_qp_QPpolrz>
    26.785

> <r_qp_QPlogPC16>
     8.175

> <r_qp_QPlogPoct>
    13.530

> <r_qp_QPlogPw>
    10.127

> <r_qp_QPlogPo/w>
    -0.228

> <r_qp_QPlogS>
    -0.897

> <r_qp_CIQPlogS>
    -2.220

> <r_qp_QPlogHERG>
    -4.080

> <r_qp_QPPCaco>
   181.196

> <r_qp_QPlogBB>
    -1.212

> <r_qp_QPPMDCK>
    78.072

> <r_qp_QPlogKp>
    -4.218

> <r_qp_IP(eV)>
     9.559

> <r_qp_EA(eV)>
     1.909

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -1.197

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    66.026

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   118.193

> <i_qp_#NandO>
6

> <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>
21

> <r_qp_Jm>
2.196742

$$$$
AN_UY_099
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
    1.2980    1.3660   -0.1270 C   0  0  1  0  0  0
    1.9440    1.8930    0.5860 H   0  0  0  0  0  0
    1.9500    1.4480   -1.4960 C   0  0  0  0  0  0
   -0.1380    1.8990   -0.0060 C   0  0  1  0  0  0
   -0.5060    3.0800   -0.8930 C   0  0  0  0  0  0
    0.1770    3.9190   -0.7260 H   0  0  0  0  0  0
   -1.5180    3.4330   -0.6660 H   0  0  0  0  0  0
   -0.4820    2.8190   -1.9560 H   0  0  0  0  0  0
   -0.2860    2.2170    1.0350 H   0  0  0  0  0  0
   -0.9700    0.6430   -0.2400 C   0  0  2  0  0  0
   -0.9780    0.4350   -1.3190 H   0  0  0  0  0  0
   -2.4220    0.7520    0.2050 C   0  0  0  0  0  0
   -2.9400   -0.2040    0.0780 H   0  0  0  0  0  0
   -2.9560    1.4950   -0.3960 H   0  0  0  0  0  0
   -2.5090    1.0560    1.2530 H   0  0  0  0  0  0
   -0.1180   -0.4430    0.4360 C   0  0  2  0  0  0
   -0.1930   -1.3760   -0.1380 H   0  0  0  0  0  0
   -0.4330   -0.7600    1.8850 C   0  0  0  0  0  0
    1.2550   -0.0090    0.3140 O   0  0  0  0  0  0
    1.7940    0.4350   -2.4580 C   0  0  0  0  0  0
    1.2170   -0.4600   -2.2540 H   0  0  0  0  0  0
    2.4050    0.5930   -3.6850 C   0  0  0  0  0  0
    3.1550    1.7050   -3.9840 C   0  0  0  0  0  0
    3.3380    2.7200   -3.0730 C   0  0  0  0  0  0
    3.9330    3.5920   -3.3180 H   0  0  0  0  0  0
    2.7290    2.5870   -1.8200 C   0  0  0  0  0  0
    2.8620    3.3810   -1.0880 H   0  0  0  0  0  0
    2.3510   -0.2890   -4.7190 O   0  0  0  0  0  0
    3.1560    0.3940   -5.7020 C   0  0  0  0  0  0
    2.5480    0.5640   -6.5970 H   0  0  0  0  0  0
    4.0030   -0.2490   -5.9700 H   0  0  0  0  0  0
    3.6680    1.6620   -5.2440 O   0  0  0  0  0  0
   -1.3660   -1.7680    2.1830 C   0  0  0  0  0  0
   -1.8500   -2.3210    1.3810 H   0  0  0  0  0  0
   -1.7070   -2.0610    3.5080 C   0  0  0  0  0  0
   -2.6560   -3.0290    3.7150 O   0  0  0  0  0  0
   -3.9470   -2.4250    3.8180 C   0  0  0  0  0  0
   -4.6760   -3.2230    3.9850 H   0  0  0  0  0  0
   -4.2170   -1.9070    2.8910 H   0  0  0  0  0  0
   -3.9990   -1.7360    4.6680 H   0  0  0  0  0  0
   -1.0790   -1.3980    4.5640 C   0  0  0  0  0  0
   -1.3170   -1.6140    5.8950 O   0  0  0  0  0  0
   -1.3400   -2.9900    6.2690 C   0  0  0  0  0  0
   -1.0290   -3.0530    7.3160 H   0  0  0  0  0  0
   -0.6450   -3.5990    5.6800 H   0  0  0  0  0  0
   -2.3580   -3.3850    6.2050 H   0  0  0  0  0  0
   -0.1670   -0.3810    4.2770 C   0  0  0  0  0  0
    0.3090    0.1630    5.0890 H   0  0  0  0  0  0
    0.1560   -0.0680    2.9530 C   0  0  0  0  0  0
    0.8850    0.7180    2.7670 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 19  1  0  0  0
  3 20  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  9  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  1  0  0  0
 10 12  1  0  0  0
 10 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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 18 33  2  0  0  0
 18 49  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 28  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  1  0  0  0
 24 26  2  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 41  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
M  END
> <s_m_entry_id>
989

> <s_m_entry_name>
CamMedNP_druglike.1002

> <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>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   356.418

> <r_qp_dipole>
     3.291

> <r_qp_SASA>
   554.961

> <r_qp_FOSA>
   377.948

> <r_qp_FISA>
     0.000

> <r_qp_PISA>
   177.013

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1062.109

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0101990

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9071570

> <r_qp_QPpolrz>
    36.758

> <r_qp_QPlogPC16>
     9.544

> <r_qp_QPlogPoct>
    14.291

> <r_qp_QPlogPw>
     6.447

> <r_qp_QPlogPo/w>
     2.864

> <r_qp_QPlogS>
    -4.834

> <r_qp_CIQPlogS>
    -4.834

> <r_qp_QPlogHERG>
    -3.878

> <r_qp_QPPCaco>
  9906.038

> <r_qp_QPlogBB>
    -1.200

> <r_qp_QPPMDCK>
  5899.293

> <r_qp_QPlogKp>
    -0.704

> <r_qp_IP(eV)>
     8.991

> <r_qp_EA(eV)>
    -0.063

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.359

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    43.197

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
5

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
1.031827

$$$$
LBS_UY_257B
                    3D
 Structure written by MMmdl.
 65 67  0  0  1  0            999 V2000
    1.7170    0.4500    0.9560 C   0  0  2  0  0  0
    2.9450    1.1140    1.6270 C   0  0  0  0  0  0
    3.1310    2.1100    1.2100 H   0  0  0  0  0  0
    3.8520    0.5140    1.5040 H   0  0  0  0  0  0
    2.8210    1.2870    2.6940 H   0  0  0  0  0  0
    0.4650    1.3240    1.2930 C   0  0  0  0  0  0
   -0.2700    1.2640    0.4790 H   0  0  0  0  0  0
    0.7560    2.3820    1.3410 H   0  0  0  0  0  0
   -0.2800    0.9470    2.5840 C   0  0  0  0  0  0
   -1.1350    0.3100    2.3220 H   0  0  0  0  0  0
   -0.7100    1.8520    3.0280 H   0  0  0  0  0  0
    0.5690    0.2180    3.6240 C   0  0  0  0  0  0
   -0.0620   -0.0120    4.4930 H   0  0  0  0  0  0
    1.3240    0.9090    4.0120 H   0  0  0  0  0  0
    1.2220   -1.0810    3.0750 C   0  0  0  0  0  0
    0.2610   -2.2620    3.3850 C   0  0  0  0  0  0
   -0.7210   -2.1110    2.9220 H   0  0  0  0  0  0
    0.1010   -2.3690    4.4640 H   0  0  0  0  0  0
    0.6590   -3.2140    3.0190 H   0  0  0  0  0  0
    2.5260   -1.3720    3.8430 C   0  0  0  0  0  0
    3.3040   -0.6300    3.6500 H   0  0  0  0  0  0
    2.9390   -2.3530    3.5830 H   0  0  0  0  0  0
    2.3470   -1.3770    4.9250 H   0  0  0  0  0  0
    1.4080   -0.9900    1.5210 C   0  0  2  0  0  0
    0.4120   -1.2470    1.1220 H   0  0  0  0  0  0
    2.3560   -2.0290    0.9000 C   0  0  0  0  0  0
    2.2150   -3.0190    1.3480 H   0  0  0  0  0  0
    3.4000   -1.7530    1.0880 H   0  0  0  0  0  0
    2.1230   -2.1500   -0.6150 C   0  0  0  0  0  0
    1.5100   -3.0400   -0.8030 H   0  0  0  0  0  0
    3.0820   -2.3240   -1.1160 H   0  0  0  0  0  0
    1.4450   -0.9270   -1.1900 C   0  0  0  0  0  0
    0.4490   -1.0240   -2.0860 C   0  0  0  0  0  0
    0.1160   -1.9880   -2.4570 H   0  0  0  0  0  0
   -0.0500   -0.1440   -2.4790 H   0  0  0  0  0  0
    1.9190    0.4080   -0.6400 C   0  0  2  0  0  0
    3.3520    0.7350   -1.1630 C   0  0  0  0  0  0
    4.0740    0.0190   -0.7490 H   0  0  0  0  0  0
    3.6250    1.7280   -0.7940 H   0  0  0  0  0  0
    3.4730    0.7480   -2.6990 C   0  0  1  0  0  0
    2.5500    1.1040   -3.1720 H   0  0  0  0  0  0
    1.2870    1.2020   -1.0630 H   0  0  0  0  0  0
    4.6370    1.5490   -3.2180 C   0  0  0  0  0  0
    4.7960    2.8750   -3.1370 C   0  0  0  0  0  0
    5.6350    3.4040   -3.5740 H   0  0  0  0  0  0
    3.8590    3.6980   -2.5120 O   0  0  0  0  0  0
    5.5480    0.6260   -3.9590 C   0  0  0  0  0  0
    4.5990   -0.5170   -4.2900 C   0  0  2  0  0  0
    5.9950    1.0780   -4.8480 H   0  0  0  0  0  0
    6.3320    0.2820   -3.2750 H   0  0  0  0  0  0
    5.1570   -1.4550   -4.3950 H   0  0  0  0  0  0
    3.8840   -0.2140   -5.4950 O   0  0  0  0  0  0
    3.7200   -0.5960   -3.1620 O   0  0  0  0  0  0
    4.3290    4.9120   -2.0810 C   0  0  0  0  0  0
    3.2090    5.6650   -1.4250 C   0  0  0  0  0  0
    3.5780    6.6330   -1.0760 H   0  0  0  0  0  0
    2.8390    5.1020   -0.5640 H   0  0  0  0  0  0
    2.4060    5.8380   -2.1460 H   0  0  0  0  0  0
    5.4690    5.3440   -2.1910 O   0  0  0  0  0  0
    3.2800   -1.2770   -6.0900 C   0  0  0  0  0  0
    2.5020   -0.8090   -7.2820 C   0  0  0  0  0  0
    1.9880   -1.6610   -7.7370 H   0  0  0  0  0  0
    3.1810   -0.3750   -8.0200 H   0  0  0  0  0  0
    1.7510   -0.0780   -6.9720 H   0  0  0  0  0  0
    3.3540   -2.4450   -5.7370 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 36  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  1  0  0  0
 36 42  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
 40 53  1  0  0  0
 43 44  2  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 46 54  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 48 51  1  0  0  0
 48 52  1  0  0  0
 48 53  1  0  0  0
 52 60  1  0  0  0
 54 55  1  0  0  0
 54 59  2  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
 60 61  1  0  0  0
 60 65  2  0  0  0
 61 62  1  0  0  0
 61 63  1  0  0  0
 61 64  1  0  0  0
M  END
> <s_m_entry_id>
990

> <s_m_entry_name>
CamMedNP_druglike.1003

> <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>
3

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   404.545

> <r_qp_dipole>
     3.253

> <r_qp_SASA>
   698.152

> <r_qp_FOSA>
   580.229

> <r_qp_FISA>
    91.469

> <r_qp_PISA>
    26.455

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1355.271

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0078070

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8483320

> <r_qp_QPpolrz>
    45.768

> <r_qp_QPlogPC16>
    11.584

> <r_qp_QPlogPoct>
    18.287

> <r_qp_QPlogPw>
     7.426

> <r_qp_QPlogPo/w>
     4.515

> <r_qp_QPlogS>
    -5.550

> <r_qp_CIQPlogS>
    -4.910

> <r_qp_QPlogHERG>
    -4.112

> <r_qp_QPPCaco>
  1344.305

> <r_qp_QPlogBB>
    -0.525

> <r_qp_QPPMDCK>
   681.147

> <r_qp_QPlogKp>
    -2.728

> <r_qp_IP(eV)>
     9.577

> <r_qp_EA(eV)>
    -0.250

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.724

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.848

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.002134

$$$$
JFA_UY_117
                    3D
 Structure written by MMmdl.
 45 49  0  0  1  0            999 V2000
    1.1100    0.6720   -0.1700 C   0  0  0  0  0  0
   -0.1630    1.2920   -0.0750 C   0  0  0  0  0  0
   -0.2700    2.3680   -0.0280 H   0  0  0  0  0  0
   -1.3090    0.5230   -0.0780 C   0  0  0  0  0  0
   -1.2590   -0.8380   -0.1940 C   0  0  0  0  0  0
   -0.0620   -1.5000   -0.3310 C   0  0  0  0  0  0
   -0.0570   -2.5800   -0.4460 H   0  0  0  0  0  0
    1.1270   -0.7490   -0.3370 C   0  0  0  0  0  0
   -2.5830    0.9910    0.0160 O   0  0  0  0  0  0
   -3.3290   -0.2420   -0.0430 C   0  0  0  0  0  0
   -4.0130   -0.1980   -0.8980 H   0  0  0  0  0  0
   -3.9190   -0.3400    0.8760 H   0  0  0  0  0  0
   -2.4930   -1.4100   -0.1810 O   0  0  0  0  0  0
    2.3380   -1.4110   -0.5370 C   0  0  0  0  0  0
    2.3630   -2.4900   -0.6800 H   0  0  0  0  0  0
    3.5390   -0.7090   -0.5930 C   0  0  0  0  0  0
    4.4410   -1.2780   -0.7960 H   0  0  0  0  0  0
    3.5800    0.6800   -0.4030 C   0  0  0  0  0  0
    2.3570    1.3830   -0.1590 C   0  0  0  0  0  0
    4.8570    1.4460   -0.4460 C   0  0  0  0  0  0
    4.8010    2.8480   -0.5980 C   0  0  0  0  0  0
    3.4420    3.4990   -0.6950 C   0  0  0  0  0  0
    3.4820    4.5350   -0.3420 H   0  0  0  0  0  0
    3.1280    3.5260   -1.7460 H   0  0  0  0  0  0
    2.4670    2.7540    0.0980 N   0  0  0  0  0  0
    6.1240    0.8540   -0.3340 C   0  0  0  0  0  0
    6.2310   -0.2160   -0.1730 H   0  0  0  0  0  0
    7.2980    1.6160   -0.3960 C   0  0  0  0  0  0
    8.2420    1.0910   -0.2860 H   0  0  0  0  0  0
    7.2420    2.9970   -0.5840 C   0  0  0  0  0  0
    8.3370    3.8180   -0.6290 O   0  0  0  0  0  0
    9.6170    3.2260   -0.4500 C   0  0  0  0  0  0
    9.8370    2.5130   -1.2510 H   0  0  0  0  0  0
    9.7010    2.7560    0.5350 H   0  0  0  0  0  0
    5.8620    6.2690   -2.4680 H   0  0  0  0  0  0
    5.9830    3.6060   -0.7160 C   0  0  0  0  0  0
    5.8320    4.9620   -0.8960 O   0  0  0  0  0  0
    1.7370    3.4420    1.1450 C   0  0  0  0  0  0
    1.2880    2.7510    1.8670 H   0  0  0  0  0  0
    0.9580    4.0800    0.7180 H   0  0  0  0  0  0
    2.4150    4.0860    1.7160 H   0  0  0  0  0  0
    6.4620    5.4370   -2.0860 C   0  0  0  0  0  0
   10.3640    4.0240   -0.5020 H   0  0  0  0  0  0
    6.5160    4.6750   -2.8730 H   0  0  0  0  0  0
    7.4590    5.8250   -1.8570 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  8  1  0  0  0
  1 19  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
 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  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 36  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 43  1  0  0  0
 35 42  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
991

> <s_m_entry_name>
CamMedNP_druglike.1004

> <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>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   349.385

> <r_qp_dipole>
     2.442

> <r_qp_SASA>
   560.055

> <r_qp_FOSA>
   343.370

> <r_qp_FISA>
     0.001

> <r_qp_PISA>
   216.684

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1025.247

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0058150

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8779840

> <r_qp_QPpolrz>
    35.662

> <r_qp_QPlogPC16>
     9.368

> <r_qp_QPlogPoct>
    13.429

> <r_qp_QPlogPw>
     6.040

> <r_qp_QPlogPo/w>
     4.290

> <r_qp_QPlogS>
    -5.052

> <r_qp_CIQPlogS>
    -5.766

> <r_qp_QPlogHERG>
    -4.540

> <r_qp_QPPCaco>
  9905.888

> <r_qp_QPlogBB>
     0.443

> <r_qp_QPPMDCK>
  5899.197

> <r_qp_QPlogKp>
    -0.564

> <r_qp_IP(eV)>
     7.679

> <r_qp_EA(eV)>
     0.715

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.439

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    35.975

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.845537

$$$$
JFA_UY_023
                    3D
 Structure written by MMmdl.
 59 62  0  0  1  0            999 V2000
    0.2720    1.3960   -0.0780 C   0  0  1  0  0  0
   -1.2360    1.4300   -0.4210 C   0  0  0  0  0  0
   -1.5010    0.7540   -1.2310 H   0  0  0  0  0  0
   -1.5470    2.4160   -0.7730 H   0  0  0  0  0  0
   -1.8750    1.1670    0.4240 H   0  0  0  0  0  0
    0.5780    2.3060    1.2090 C   0  0  2  0  0  0
    1.6590    2.1720    1.3820 H   0  0  0  0  0  0
   -0.0610    1.6920    2.4670 C   0  0  2  0  0  0
   -1.4280    2.0450    2.7070 O   0  0  0  0  0  0
   -0.4840    2.5110    3.6780 C   0  0  0  0  0  0
   -0.4970    2.0330    4.6520 H   0  0  0  0  0  0
   -0.3130    3.5750    3.7380 H   0  0  0  0  0  0
    0.4450    3.8600    1.0820 C   0  0  1  0  0  0
    1.4790    4.3210    0.1900 O   0  0  0  0  0  0
    1.4150    5.7280   -0.0550 C   0  0  1  0  0  0
    2.5400    6.1450   -0.8400 O   0  0  0  0  0  0
    1.3930    6.2810    0.8950 H   0  0  0  0  0  0
    0.1490    6.0260   -0.8650 C   0  0  0  0  0  0
   -1.0400    5.3850   -0.2220 C   0  0  0  0  0  0
   -0.9040    4.4090    0.6860 C   0  0  0  0  0  0
   -1.7750    3.9860    1.1800 H   0  0  0  0  0  0
    0.0270    7.1120   -0.9490 H   0  0  0  0  0  0
    0.2530    5.6390   -1.8860 H   0  0  0  0  0  0
   -2.3900    5.8620   -0.5780 C   0  0  0  0  0  0
   -3.2310    5.3580   -0.0740 H   0  0  0  0  0  0
   -2.5780    6.7630   -1.3860 O   0  0  0  0  0  0
    0.2600    0.2440    2.7230 C   0  0  0  0  0  0
   -0.3410   -0.1520    3.5510 H   0  0  0  0  0  0
    1.3080    0.1700    3.0380 H   0  0  0  0  0  0
    0.0370   -0.6300    1.4930 C   0  0  0  0  0  0
   -1.0360   -0.7140    1.2890 H   0  0  0  0  0  0
    0.3840   -1.6380    1.7380 H   0  0  0  0  0  0
    0.7850   -0.0660    0.2670 C   0  0  1  0  0  0
    1.8260    0.0800    0.6020 H   0  0  0  0  0  0
    0.9250   -1.0880   -0.9240 C   0  0  0  0  0  0
   -0.3990   -1.7220   -1.3940 C   0  0  0  0  0  0
   -0.9770   -2.1290   -0.5600 H   0  0  0  0  0  0
   -0.2040   -2.5560   -2.0800 H   0  0  0  0  0  0
   -1.0350   -1.0320   -1.9480 H   0  0  0  0  0  0
    1.8320   -2.2710   -0.4840 C   0  0  0  0  0  0
    2.7800   -1.9140   -0.0640 H   0  0  0  0  0  0
    2.0770   -2.9160   -1.3360 H   0  0  0  0  0  0
    1.3480   -2.9030    0.2660 H   0  0  0  0  0  0
    1.6380   -0.4070   -2.1170 C   0  0  0  0  0  0
    1.6230   -1.0650   -2.9950 H   0  0  0  0  0  0
    2.6990   -0.2570   -1.8700 H   0  0  0  0  0  0
    1.0500    0.9430   -2.4960 C   0  0  0  0  0  0
    0.0380    0.8260   -2.8960 H   0  0  0  0  0  0
    1.6490    1.3750   -3.3080 H   0  0  0  0  0  0
    1.0590    1.9060   -1.3130 C   0  0  0  0  0  0
    0.6520    2.8620   -1.6600 H   0  0  0  0  0  0
    2.1050    2.0880   -1.0310 H   0  0  0  0  0  0
    0.6980    4.2970    2.0550 H   0  0  0  0  0  0
    3.7010    6.2810   -0.1450 C   0  0  0  0  0  0
    4.8110    6.6470   -1.0830 C   0  0  0  0  0  0
    5.7490    6.7160   -0.5260 H   0  0  0  0  0  0
    4.6040    7.6180   -1.5410 H   0  0  0  0  0  0
    4.9190    5.8750   -1.8490 H   0  0  0  0  0  0
    3.8400    6.1460    1.0620 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  1 50  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 13  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 13 53  1  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
 16 54  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 24 25  1  0  0  0
 24 26  2  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
 30 33  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 54 55  1  0  0  0
 54 59  2  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
M  END
> <s_m_entry_id>
992

> <s_m_entry_name>
CamMedNP_druglike.1005

> <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>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   376.492

> <r_qp_dipole>
     3.464

> <r_qp_SASA>
   618.696

> <r_qp_FOSA>
   497.329

> <r_qp_FISA>
   112.957

> <r_qp_PISA>
     8.409

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1195.400

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.700

> <r_qp_dip^2/V>
   0.0100350

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8804340

> <r_qp_QPpolrz>
    40.482

> <r_qp_QPlogPC16>
    10.234

> <r_qp_QPlogPoct>
    17.471

> <r_qp_QPlogPw>
     9.177

> <r_qp_QPlogPo/w>
     2.572

> <r_qp_QPlogS>
    -3.584

> <r_qp_CIQPlogS>
    -3.489

> <r_qp_QPlogHERG>
    -3.507

> <r_qp_QPPCaco>
   840.867

> <r_qp_QPlogBB>
    -0.529

> <r_qp_QPPMDCK>
   410.194

> <r_qp_QPlogKp>
    -3.380

> <r_qp_IP(eV)>
    10.231

> <r_qp_EA(eV)>
     0.421

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.056

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.353

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.046

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.04092

$$$$
UB_AYI_026
                    3D
 Structure written by MMmdl.
 59 62  0  0  1  0            999 V2000
    0.7270    0.4480   -0.7010 C   0  0  1  0  0  0
    0.4670   -0.0980   -2.1220 C   0  0  0  0  0  0
   -0.2330   -0.9350   -2.1360 H   0  0  0  0  0  0
    1.3740   -0.4400   -2.6140 H   0  0  0  0  0  0
    0.0700    0.6820   -2.7780 H   0  0  0  0  0  0
   -0.6380    0.8950    0.0210 C   0  0  1  0  0  0
   -0.3150    1.6550    0.7490 H   0  0  0  0  0  0
   -1.7340    1.6320   -0.8140 C   0  0  1  0  0  0
   -1.2160   -0.2340    0.8780 C   0  0  1  0  0  0
   -1.5140    0.0340    2.3440 C   0  0  0  0  0  0
   -2.5510   -0.0230    1.3630 O   0  0  0  0  0  0
   -1.2780    1.0040    2.7660 H   0  0  0  0  0  0
   -1.4460   -0.7830    3.0510 H   0  0  0  0  0  0
   -0.9350   -1.6380    0.4530 C   0  0  0  0  0  0
   -1.3980   -1.8270   -0.5220 H   0  0  0  0  0  0
   -1.3950   -2.3650    1.1340 H   0  0  0  0  0  0
    0.5690   -1.9010    0.3790 C   0  0  0  0  0  0
    0.7480   -2.6000   -0.4430 H   0  0  0  0  0  0
    0.8670   -2.4240    1.2960 H   0  0  0  0  0  0
    1.4250   -0.6170    0.2360 C   0  0  1  0  0  0
    1.3980   -0.1450    1.2330 H   0  0  0  0  0  0
    2.9600   -0.9030    0.0150 C   0  0  0  0  0  0
    3.2930   -1.8300   -1.1720 C   0  0  0  0  0  0
    4.3700   -2.0430   -1.2010 H   0  0  0  0  0  0
    3.0510   -1.3970   -2.1420 H   0  0  0  0  0  0
    2.7900   -2.7980   -1.0950 H   0  0  0  0  0  0
    3.5360   -1.6020    1.2750 C   0  0  0  0  0  0
    3.3160   -1.0320    2.1850 H   0  0  0  0  0  0
    4.6260   -1.7000    1.2080 H   0  0  0  0  0  0
    3.1280   -2.6100    1.4020 H   0  0  0  0  0  0
    3.7200    0.4340   -0.1470 C   0  0  0  0  0  0
    4.7690    0.2470   -0.4130 H   0  0  0  0  0  0
    3.7420    0.9620    0.8160 H   0  0  0  0  0  0
    3.1020    1.3600   -1.1830 C   0  0  0  0  0  0
    3.1670    0.9240   -2.1850 H   0  0  0  0  0  0
    3.6810    2.2910   -1.2180 H   0  0  0  0  0  0
    1.6560    1.6920   -0.8290 C   0  0  0  0  0  0
    1.2750    2.3850   -1.5860 H   0  0  0  0  0  0
    1.6650    2.2480    0.1180 H   0  0  0  0  0  0
   -1.1270    2.7530   -1.4750 O   0  0  0  0  0  0
   -2.0420    3.4580   -2.3160 C   0  0  2  0  0  0
   -2.4130    2.5580   -3.5020 C   0  0  0  0  0  0
   -1.5550    2.4530   -4.1790 H   0  0  0  0  0  0
   -3.2120    3.0370   -4.0800 H   0  0  0  0  0  0
   -2.8200    1.2010   -3.0250 C   0  0  0  0  0  0
   -2.5240    0.7830   -1.7860 C   0  0  0  0  0  0
   -2.4600    2.0460   -0.1010 H   0  0  0  0  0  0
   -1.4200    4.6350   -2.8490 O   0  0  0  0  0  0
   -2.9460    3.7320   -1.7540 H   0  0  0  0  0  0
   -2.8780   -0.1830   -1.4360 H   0  0  0  0  0  0
   -3.5870    0.3320   -3.9380 C   0  0  0  0  0  0
   -3.7780    0.7580   -4.9370 H   0  0  0  0  0  0
   -3.9910   -0.7860   -3.6390 O   0  0  0  0  0  0
   -1.3490    5.6840   -1.9880 C   0  0  0  0  0  0
   -0.6110    6.8180   -2.6330 C   0  0  0  0  0  0
   -0.5320    7.6480   -1.9260 H   0  0  0  0  0  0
   -1.1560    7.1610   -3.5160 H   0  0  0  0  0  0
    0.3980    6.4970   -2.9040 H   0  0  0  0  0  0
   -1.8200    5.7260   -0.8610 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 37  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
  8 40  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 14  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
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 31  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
 31 32  1  0  0  0
 31 33  1  0  0  0
 31 34  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
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  2  0  0  0
 45 51  1  0  0  0
 46 50  1  0  0  0
 48 54  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 54 55  1  0  0  0
 54 59  2  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 55 58  1  0  0  0
M  END
> <s_m_entry_id>
993

> <s_m_entry_name>
CamMedNP_druglike.1006

> <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>
3

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   376.492

> <r_qp_dipole>
     4.989

> <r_qp_SASA>
   606.648

> <r_qp_FOSA>
   487.158

> <r_qp_FISA>
   110.866

> <r_qp_PISA>
     8.624

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1182.772

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.700

> <r_qp_dip^2/V>
   0.0210460

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8915840

> <r_qp_QPpolrz>
    39.979

> <r_qp_QPlogPC16>
    10.139

> <r_qp_QPlogPoct>
    17.468

> <r_qp_QPlogPw>
     9.135

> <r_qp_QPlogPo/w>
     2.504

> <r_qp_QPlogS>
    -3.356

> <r_qp_CIQPlogS>
    -3.489

> <r_qp_QPlogHERG>
    -3.327

> <r_qp_QPPCaco>
   880.156

> <r_qp_QPlogBB>
    -0.487

> <r_qp_QPPMDCK>
   430.948

> <r_qp_QPlogKp>
    -3.340

> <r_qp_IP(eV)>
    10.167

> <r_qp_EA(eV)>
     0.300

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.093

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.311

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.594

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.075777

$$$$
ZTF_UY_001_1
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    0.1810    0.3950    0.6130 C   0  0  0  0  0  0
    0.8820    1.1960    0.8390 H   0  0  0  0  0  0
   -1.1600    0.7000    0.3580 C   0  0  0  0  0  0
   -1.4620    2.0320    0.4260 O   0  0  0  0  0  0
   -2.0550   -0.3340    0.0670 C   0  0  0  0  0  0
   -3.1040   -0.1450   -0.1380 H   0  0  0  0  0  0
   -1.6100   -1.6600    0.0350 C   0  0  0  0  0  0
   -2.3130   -2.4590   -0.1900 H   0  0  0  0  0  0
   -0.2690   -1.9520    0.2920 C   0  0  0  0  0  0
    0.6240   -0.9270    0.5800 C   0  0  0  0  0  0
    0.2180   -3.3370    0.2670 C   0  0  0  0  0  0
   -0.5480   -4.2610    0.0200 O   0  0  0  0  0  0
    1.6600   -3.5470    0.5590 C   0  0  0  0  0  0
    2.2810   -4.8840    0.5510 C   0  0  0  0  0  0
    2.3930   -2.4540    0.8100 C   0  0  0  0  0  0
    3.4570   -2.4700    1.0170 H   0  0  0  0  0  0
    1.9510   -1.1530    0.8390 O   0  0  0  0  0  0
    2.0960   -5.7440   -0.5580 C   0  0  0  0  0  0
    1.4920   -5.4230   -1.4050 H   0  0  0  0  0  0
    2.6740   -7.0180   -0.5920 C   0  0  0  0  0  0
    2.5300   -7.6760   -1.4410 H   0  0  0  0  0  0
    3.4270   -7.4090    0.4920 C   0  0  0  0  0  0
    3.6110   -6.5860    1.5770 C   0  0  0  0  0  0
    4.3820   -7.1620    2.5390 O   0  0  0  0  0  0
    4.6600   -8.4420    1.9360 C   0  0  0  0  0  0
    4.0590   -8.6050    0.6340 O   0  0  0  0  0  0
    5.7460   -8.5550    1.8370 H   0  0  0  0  0  0
    4.2830   -9.2310    2.5970 H   0  0  0  0  0  0
    3.0540   -5.3240    1.6390 C   0  0  0  0  0  0
    3.2110   -4.7070    2.5180 H   0  0  0  0  0  0
   -2.8170    2.4140    0.1790 C   0  0  0  0  0  0
   -2.8970    3.9000    0.3740 C   0  0  0  0  0  0
   -2.4440    4.2370    1.3060 H   0  0  0  0  0  0
   -3.4270    4.8250   -0.4510 C   0  0  0  0  0  0
   -3.3810    6.2950   -0.0740 C   0  0  0  0  0  0
   -3.1100    6.4080    0.9850 H   0  0  0  0  0  0
   -4.3890    6.7200   -0.1670 H   0  0  0  0  0  0
   -2.3920    7.0890   -0.9350 C   0  0  0  0  0  0
   -2.3110    8.5250   -0.4930 C   0  0  0  0  0  0
   -1.6840    8.6860    0.3850 H   0  0  0  0  0  0
   -2.8980    9.5930   -1.0660 C   0  0  0  0  0  0
   -2.6810   10.9770   -0.5110 C   0  0  0  0  0  0
   -2.2420   11.6260   -1.2760 H   0  0  0  0  0  0
   -2.0070   10.9800    0.3520 H   0  0  0  0  0  0
   -3.6340   11.4120   -0.1910 H   0  0  0  0  0  0
   -3.8090    9.5390   -2.2600 C   0  0  0  0  0  0
   -4.0670    8.5220   -2.5640 H   0  0  0  0  0  0
   -3.3400   10.0380   -3.1140 H   0  0  0  0  0  0
   -4.7520   10.0510   -2.0380 H   0  0  0  0  0  0
   -2.6530    7.0150   -1.9950 H   0  0  0  0  0  0
   -1.3890    6.6520   -0.8480 H   0  0  0  0  0  0
   -4.1150    4.5180   -1.7540 C   0  0  0  0  0  0
   -5.0620    5.0650   -1.8190 H   0  0  0  0  0  0
   -4.3600    3.4600   -1.8730 H   0  0  0  0  0  0
   -3.4860    4.8170   -2.5980 H   0  0  0  0  0  0
   -3.4810    1.9360    0.9080 H   0  0  0  0  0  0
   -3.0960    2.1170   -0.8360 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
  4 31  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  2  0  0  0
  9 11  1  0  0  0
 10 17  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 18  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 17  1  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
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 29  2  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
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 52  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 50  1  0  0  0
 38 51  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
M  END
> <s_m_entry_id>
994

> <s_m_entry_name>
CamMedNP_druglike.1007

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   418.488

> <r_qp_dipole>
     4.778

> <r_qp_SASA>
   745.359

> <r_qp_FOSA>
   407.275

> <r_qp_FISA>
    38.161

> <r_qp_PISA>
   299.922

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1343.925

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0169850

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7901620

> <r_qp_QPpolrz>
    45.999

> <r_qp_QPlogPC16>
    13.168

> <r_qp_QPlogPoct>
    17.531

> <r_qp_QPlogPw>
     6.947

> <r_qp_QPlogPo/w>
     5.837

> <r_qp_QPlogS>
    -6.715

> <r_qp_CIQPlogS>
    -6.831

> <r_qp_QPlogHERG>
    -6.358

> <r_qp_QPPCaco>
  4305.414

> <r_qp_QPlogBB>
    -0.266

> <r_qp_QPPMDCK>
  2396.873

> <r_qp_QPlogKp>
    -0.494

> <r_qp_IP(eV)>
     8.836

> <r_qp_EA(eV)>
     0.571

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.952

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.237

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.025848

$$$$
BNG_UY_165
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
    1.3360    0.7470    0.3470 C   0  0  0  0  0  0
    0.0970    1.4040    0.3650 C   0  0  0  0  0  0
   -0.0220    2.7830    0.5680 O   0  0  0  0  0  0
   -1.0980    0.6980    0.2040 C   0  0  0  0  0  0
   -2.0520    1.2170    0.2390 H   0  0  0  0  0  0
   -1.0600   -0.6770   -0.0130 C   0  0  0  0  0  0
   -1.9850   -1.2340   -0.1460 H   0  0  0  0  0  0
    0.1670   -1.3370   -0.0700 C   0  0  0  0  0  0
    0.1880   -2.4100   -0.2550 H   0  0  0  0  0  0
    1.3600   -0.6220    0.1040 C   0  0  0  0  0  0
    2.6420   -1.3300    0.0120 C   0  0  0  0  0  0
    2.6680   -2.5540   -0.0510 O   0  0  0  0  0  0
    3.8900   -0.5510   -0.0420 C   0  0  0  0  0  0
    3.8880    0.8250    0.2200 C   0  0  0  0  0  0
    2.6040    1.4540    0.6070 C   0  0  0  0  0  0
    2.5800    2.5390    1.1740 O   0  0  0  0  0  0
    5.0730   -1.2250   -0.3800 C   0  0  0  0  0  0
    5.0310   -2.2930   -0.5720 H   0  0  0  0  0  0
    6.2680   -0.5230   -0.4770 C   0  0  0  0  0  0
    7.4870   -1.0470   -0.8070 O   0  0  0  0  0  0
    7.5350   -2.4410   -1.0880 C   0  0  0  0  0  0
    8.5700   -2.6960   -1.3360 H   0  0  0  0  0  0
    6.9140   -2.6910   -1.9550 H   0  0  0  0  0  0
    7.2490   -3.0310   -0.2110 H   0  0  0  0  0  0
    6.2690    0.8510   -0.2310 C   0  0  0  0  0  0
    7.2120    1.3900   -0.3240 H   0  0  0  0  0  0
    5.0950    1.5490    0.1210 C   0  0  0  0  0  0
    5.2190    3.0450    0.3240 C   0  0  0  0  0  0
    4.6810    3.8380   -0.8700 C   0  0  0  0  0  0
    4.7580    5.3360   -0.6230 C   0  0  0  0  0  0
    4.3790    5.8840   -1.4910 H   0  0  0  0  0  0
    5.7910    5.6530   -0.4450 H   0  0  0  0  0  0
    4.1560    5.6210    0.2460 H   0  0  0  0  0  0
    3.6410    3.5690   -1.0850 H   0  0  0  0  0  0
    5.2580    3.5910   -1.7700 H   0  0  0  0  0  0
    6.2760    3.3080    0.4700 H   0  0  0  0  0  0
    4.7400    3.3450    1.2620 H   0  0  0  0  0  0
    0.4050    3.5290   -0.5260 C   0  0  0  0  0  0
    0.3500    4.9850   -0.1740 C   0  0  0  0  0  0
    0.7070    5.5760   -1.0230 H   0  0  0  0  0  0
    0.9990    5.1840    0.6830 H   0  0  0  0  0  0
   -0.6800    5.2750    0.0460 H   0  0  0  0  0  0
    0.7640    3.0920   -1.6130 O   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
  3 38  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 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
 28 29  1  0  0  0
 28 36  1  0  0  0
 28 37  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 35  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 38 39  1  0  0  0
 38 43  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
M  END
> <s_m_entry_id>
995

> <s_m_entry_name>
CamMedNP_druglike.1008

> <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>
   338.359

> <r_qp_dipole>
     1.109

> <r_qp_SASA>
   563.815

> <r_qp_FOSA>
   286.832

> <r_qp_FISA>
    91.599

> <r_qp_PISA>
   185.383

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1027.771

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0011960

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8735600

> <r_qp_QPpolrz>
    34.179

> <r_qp_QPlogPC16>
     9.799

> <r_qp_QPlogPoct>
    14.925

> <r_qp_QPlogPw>
     9.219

> <r_qp_QPlogPo/w>
     2.053

> <r_qp_QPlogS>
    -2.454

> <r_qp_CIQPlogS>
    -3.735

> <r_qp_QPlogHERG>
    -4.462

> <r_qp_QPPCaco>
  1340.488

> <r_qp_QPlogBB>
    -0.478

> <r_qp_QPPMDCK>
   679.057

> <r_qp_QPlogKp>
    -2.171

> <r_qp_IP(eV)>
     9.526

> <r_qp_EA(eV)>
     1.412

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.508

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.936

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.119

> <i_qp_#NandO>
5

> <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>
25

> <r_qp_Jm>
8.027935

$$$$
AN_UY_033
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    1.3390    0.4840   -0.3280 C   0  0  0  0  0  0
    0.1470    1.1400   -0.6340 C   0  0  0  0  0  0
    0.1680    2.1530   -1.0310 H   0  0  0  0  0  0
   -1.0750    0.4970   -0.4480 C   0  0  0  0  0  0
   -1.1160   -0.8080    0.0520 C   0  0  0  0  0  0
    0.0930   -1.4510    0.3950 C   0  0  0  0  0  0
    0.0320   -2.7380    0.8760 O   0  0  0  0  0  0
    0.0090   -2.7390    2.3060 C   0  0  0  0  0  0
   -0.9450   -2.3510    2.6780 H   0  0  0  0  0  0
    0.8370   -2.1640    2.7360 H   0  0  0  0  0  0
    0.1060   -3.7760    2.6400 H   0  0  0  0  0  0
    1.3280   -0.8150    0.1800 C   0  0  0  0  0  0
   -2.1790    1.2190   -0.8040 O   0  0  0  0  0  0
   -3.4880    0.6800   -0.5290 C   0  0  0  0  0  0
   -4.2860    0.8270   -1.8300 C   0  0  0  0  0  0
   -3.8310    0.2380   -2.6360 H   0  0  0  0  0  0
   -4.2860    1.8680   -2.1730 H   0  0  0  0  0  0
   -5.3270    0.5040   -1.7140 H   0  0  0  0  0  0
   -4.1120    1.5580    0.5620 C   0  0  0  0  0  0
   -4.1130    2.6120    0.2610 H   0  0  0  0  0  0
   -3.5300    1.5030    1.4900 H   0  0  0  0  0  0
   -5.1430    1.2630    0.7860 H   0  0  0  0  0  0
   -3.5150   -0.7650   -0.0910 C   0  0  0  0  0  0
   -4.4840   -1.2450    0.0150 H   0  0  0  0  0  0
   -2.4110   -1.4670    0.1780 C   0  0  0  0  0  0
   -2.4620   -2.5060    0.4850 H   0  0  0  0  0  0
    2.6300   -1.4590    0.4540 C   0  0  0  0  0  0
    2.7130   -2.6060    0.8760 O   0  0  0  0  0  0
    3.8550   -0.6500    0.2070 C   0  0  0  0  0  0
    5.2110   -1.1710    0.4510 C   0  0  0  0  0  0
    3.6840    0.5850   -0.2800 C   0  0  0  0  0  0
    4.4960    1.2610   -0.5210 H   0  0  0  0  0  0
    2.4900    1.1930   -0.5630 O   0  0  0  0  0  0
    5.6130   -2.3960   -0.0980 C   0  0  0  0  0  0
    4.9220   -2.9790   -0.7060 H   0  0  0  0  0  0
    6.9010   -2.8990    0.1260 C   0  0  0  0  0  0
    7.1580   -3.8530   -0.3210 H   0  0  0  0  0  0
    7.8070   -2.1820    0.9060 C   0  0  0  0  0  0
    9.0890   -2.5570    1.2030 O   0  0  0  0  0  0
    9.5340   -3.7990    0.6720 C   0  0  0  0  0  0
   10.5670   -3.9510    1.0010 H   0  0  0  0  0  0
    9.5320   -3.7840   -0.4220 H   0  0  0  0  0  0
    8.9360   -4.6310    1.0590 H   0  0  0  0  0  0
    7.4120   -0.9620    1.4600 C   0  0  0  0  0  0
    8.1100   -0.3990    2.0750 H   0  0  0  0  0  0
    6.1260   -0.4590    1.2380 C   0  0  0  0  0  0
    5.8490    0.4880    1.6960 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 12  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 27  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 23  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 30 34  2  0  0  0
 30 46  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
996

> <s_m_entry_name>
CamMedNP_druglike.1011

> <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>
   364.397

> <r_qp_dipole>
     2.705

> <r_qp_SASA>
   623.812

> <r_qp_FOSA>
   318.828

> <r_qp_FISA>
    24.132

> <r_qp_PISA>
   280.852

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.832

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0065410

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8355160

> <r_qp_QPpolrz>
    39.377

> <r_qp_QPlogPC16>
    10.757

> <r_qp_QPlogPoct>
    15.220

> <r_qp_QPlogPw>
     7.312

> <r_qp_QPlogPo/w>
     4.443

> <r_qp_QPlogS>
    -5.063

> <r_qp_CIQPlogS>
    -5.742

> <r_qp_QPlogHERG>
    -5.533

> <r_qp_QPPCaco>
  5848.675

> <r_qp_QPlogBB>
     0.152

> <r_qp_QPPMDCK>
  3337.708

> <r_qp_QPlogKp>
    -0.687

> <r_qp_IP(eV)>
     8.793

> <r_qp_EA(eV)>
     0.655

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.468

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.059

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.648304

$$$$
AN_UY_097
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    1.0890    0.6250   -0.2140 C   0  0  0  0  0  0
   -0.0370    1.2540   -0.7440 C   0  0  0  0  0  0
   -0.0740    2.3380   -0.8150 H   0  0  0  0  0  0
   -1.1140    0.4960   -1.2010 C   0  0  0  0  0  0
   -2.1530    1.2100   -1.7260 O   0  0  0  0  0  0
   -1.0760   -0.8990   -1.1240 C   0  0  0  0  0  0
    0.0500   -1.5270   -0.5480 C   0  0  0  0  0  0
    0.0730   -2.9000   -0.4890 O   0  0  0  0  0  0
   -0.4300   -3.3560    0.7700 C   0  0  0  0  0  0
   -0.2670   -4.4370    0.8230 H   0  0  0  0  0  0
   -1.5070   -3.1720    0.8480 H   0  0  0  0  0  0
    0.0890   -2.8920    1.6150 H   0  0  0  0  0  0
    1.1510   -0.7660   -0.1180 C   0  0  0  0  0  0
    2.3890   -1.3650    0.4240 C   0  0  0  0  0  0
    2.5310   -2.5760    0.5380 O   0  0  0  0  0  0
    3.4740   -0.4310    0.8330 C   0  0  0  0  0  0
    4.7510   -0.8990    1.4020 C   0  0  0  0  0  0
    3.2400    0.8780    0.6910 C   0  0  0  0  0  0
    3.9410    1.6560    0.9720 H   0  0  0  0  0  0
    2.1040    1.4550    0.1890 O   0  0  0  0  0  0
    4.7620   -1.7790    2.4950 C   0  0  0  0  0  0
    3.8270   -2.1310    2.9270 H   0  0  0  0  0  0
    5.9680   -2.2240    3.0450 C   0  0  0  0  0  0
    5.9460   -2.9050    3.8900 H   0  0  0  0  0  0
    7.1700   -1.7870    2.4980 C   0  0  0  0  0  0
    8.3710   -2.1940    3.0020 O   0  0  0  0  0  0
    8.1360   -3.0880    4.0770 C   0  0  0  0  0  0
    9.0920   -3.4210    4.4900 H   0  0  0  0  0  0
    7.5740   -3.9520    3.7160 H   0  0  0  0  0  0
    7.5620   -2.5780    4.8550 H   0  0  0  0  0  0
    7.1840   -0.9200    1.4120 C   0  0  0  0  0  0
    8.1300   -0.5920    0.9900 H   0  0  0  0  0  0
    5.9780   -0.4780    0.8630 C   0  0  0  0  0  0
    6.0070    0.1900    0.0050 H   0  0  0  0  0  0
   -3.3520    0.5140   -2.1250 C   0  0  0  0  0  0
   -3.6720    1.0020   -3.5430 C   0  0  0  0  0  0
   -2.8680    0.7320   -4.2390 H   0  0  0  0  0  0
   -3.7490    2.0950   -3.5720 H   0  0  0  0  0  0
   -4.6100    0.5810   -3.9220 H   0  0  0  0  0  0
   -4.4620    0.9570   -1.1640 C   0  0  0  0  0  0
   -4.5560    2.0490   -1.1530 H   0  0  0  0  0  0
   -4.2320    0.6580   -0.1350 H   0  0  0  0  0  0
   -5.4350    0.5310   -1.4360 H   0  0  0  0  0  0
   -3.2580   -0.9920   -2.1270 C   0  0  0  0  0  0
   -4.1040   -1.5520   -2.5200 H   0  0  0  0  0  0
   -2.1980   -1.6590   -1.6660 C   0  0  0  0  0  0
   -2.1570   -2.7420   -1.6870 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 13  2  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
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 21  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 20  1  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
 25 31  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
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 44  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
997

> <s_m_entry_name>
CamMedNP_druglike.1012

> <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>
   364.397

> <r_qp_dipole>
     4.513

> <r_qp_SASA>
   615.060

> <r_qp_FOSA>
   313.041

> <r_qp_FISA>
    25.928

> <r_qp_PISA>
   276.091

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1108.060

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0183840

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8419560

> <r_qp_QPpolrz>
    38.901

> <r_qp_QPlogPC16>
    10.643

> <r_qp_QPlogPoct>
    15.237

> <r_qp_QPlogPw>
     7.271

> <r_qp_QPlogPo/w>
     4.355

> <r_qp_QPlogS>
    -4.897

> <r_qp_CIQPlogS>
    -5.742

> <r_qp_QPlogHERG>
    -5.406

> <r_qp_QPPCaco>
  5623.711

> <r_qp_QPlogBB>
     0.139

> <r_qp_QPPMDCK>
  3199.161

> <r_qp_QPlogKp>
    -0.737

> <r_qp_IP(eV)>
     8.826

> <r_qp_EA(eV)>
     0.660

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.437

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.938

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.846718

$$$$
EDO_UY_44_1
                    3D
 Structure written by MMmdl.
 54 55  0  0  1  0            999 V2000
    1.4760    0.5990    0.4460 C   0  0  0  0  0  0
    0.4800    1.5560    0.6360 C   0  0  0  0  0  0
    0.7360    2.6050    0.7730 H   0  0  0  0  0  0
   -0.8700    1.1770    0.6540 C   0  0  0  0  0  0
   -1.6120    1.9540    0.8080 H   0  0  0  0  0  0
   -1.2320   -0.1630    0.4810 C   0  0  0  0  0  0
   -2.5050   -0.6610    0.4780 O   0  0  0  0  0  0
   -3.5770    0.2770    0.5730 C   0  0  0  0  0  0
   -4.8600   -0.5000    0.5260 C   0  0  0  0  0  0
   -5.0000   -1.1550    1.3870 H   0  0  0  0  0  0
   -5.8280   -0.4660   -0.4130 C   0  0  0  0  0  0
   -5.7630    0.3530   -1.6750 C   0  0  0  0  0  0
   -4.7570    0.7120   -1.9030 H   0  0  0  0  0  0
   -6.4250    1.2210   -1.6010 H   0  0  0  0  0  0
   -6.0770   -0.2490   -2.5340 H   0  0  0  0  0  0
   -7.0670   -1.3330   -0.2640 C   0  0  0  0  0  0
   -8.3430   -0.5120   -0.0090 C   0  0  0  0  0  0
   -9.6080   -1.4000    0.0460 C   0  0  2  0  0  0
  -10.9810   -0.6380    0.1750 C   0  0  0  0  0  0
  -12.1150   -1.6250   -0.1830 C   0  0  0  0  0  0
  -12.1740   -2.4400    0.5460 H   0  0  0  0  0  0
  -11.9840   -2.0540   -1.1820 H   0  0  0  0  0  0
  -13.0920   -1.1260   -0.1520 H   0  0  0  0  0  0
  -11.0900    0.5450   -0.8010 C   0  0  0  0  0  0
  -10.3830    1.3450   -0.5620 H   0  0  0  0  0  0
  -12.0840    1.0040   -0.7460 H   0  0  0  0  0  0
  -10.9130    0.2290   -1.8340 H   0  0  0  0  0  0
  -11.3440   -0.2030    1.4980 O   0  0  0  0  0  0
  -10.4210    0.5850    2.2230 C   0  0  0  0  0  0
   -9.6090   -0.0350    2.6090 H   0  0  0  0  0  0
  -10.0330    1.4160    1.6300 H   0  0  0  0  0  0
  -10.9450    1.0060    3.0860 H   0  0  0  0  0  0
   -9.4620   -2.3300    1.1320 O   0  0  0  0  0  0
   -9.4540   -3.6900    0.7200 C   0  0  0  0  0  0
   -8.6040   -3.8870    0.0590 H   0  0  0  0  0  0
   -9.3520   -4.3170    1.6100 H   0  0  0  0  0  0
  -10.3870   -3.9520    0.2140 H   0  0  0  0  0  0
   -9.6300   -1.9440   -0.9100 H   0  0  0  0  0  0
   -8.4520    0.2280   -0.8070 H   0  0  0  0  0  0
   -8.2020    0.0310    0.9290 H   0  0  0  0  0  0
   -6.9270   -2.0480    0.5560 H   0  0  0  0  0  0
   -7.1860   -1.9360   -1.1740 H   0  0  0  0  0  0
   -3.5120    1.0140   -0.2320 H   0  0  0  0  0  0
   -3.5320    0.7990    1.5360 H   0  0  0  0  0  0
   -0.2340   -1.1220    0.2950 C   0  0  0  0  0  0
   -0.5000   -2.1670    0.1620 H   0  0  0  0  0  0
    1.1020   -0.7310    0.2790 C   0  0  0  0  0  0
    2.0690   -1.7360    0.0840 O   0  0  0  0  0  0
    3.4290   -1.4260    0.0530 C   0  0  0  0  0  0
    4.2880   -2.2820   -0.1160 O   0  0  0  0  0  0
    3.7980   -0.0120    0.2340 C   0  0  0  0  0  0
    4.8580    0.2110    0.2080 H   0  0  0  0  0  0
    2.8880    0.9430    0.4190 C   0  0  0  0  0  0
    3.1820    1.9790    0.5500 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 47  1  0  0  0
  1 53  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 45  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 28  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
 24 26  1  0  0  0
 24 27  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 49 50  2  0  0  0
 49 51  1  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
 53 54  1  0  0  0
M  END
> <s_m_entry_id>
998

> <s_m_entry_name>
CamMedNP_druglike.1013

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   360.449

> <r_qp_dipole>
     7.510

> <r_qp_SASA>
   691.240

> <r_qp_FOSA>
   408.073

> <r_qp_FISA>
    71.842

> <r_qp_PISA>
   211.324

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1229.549

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0458750

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8029710

> <r_qp_QPpolrz>
    39.292

> <r_qp_QPlogPC16>
    11.663

> <r_qp_QPlogPoct>
    16.070

> <r_qp_QPlogPw>
     6.938

> <r_qp_QPlogPo/w>
     4.291

> <r_qp_QPlogS>
    -4.866

> <r_qp_CIQPlogS>
    -4.683

> <r_qp_QPlogHERG>
    -5.728

> <r_qp_QPPCaco>
  2063.583

> <r_qp_QPlogBB>
    -0.722

> <r_qp_QPPMDCK>
  1082.478

> <r_qp_QPlogKp>
    -1.235

> <r_qp_IP(eV)>
     9.265

> <r_qp_EA(eV)>
     0.841

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.280

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.906

> <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>
26

> <r_qp_Jm>
0.285328

$$$$
LBS_UY_094
                    3D
 Structure written by MMmdl.
 64 65  0  0  1  0            999 V2000
    1.4060    0.4790    0.5700 C   0  0  2  0  0  0
    2.0640   -0.0370    1.8780 C   0  0  0  0  0  0
    2.6620   -0.9380    1.7280 H   0  0  0  0  0  0
    1.3190   -0.2660    2.6420 H   0  0  0  0  0  0
    2.7260    0.7130    2.3250 H   0  0  0  0  0  0
    0.6620    1.8140    0.9200 C   0  0  0  0  0  0
    0.9220    2.6190    0.2220 H   0  0  0  0  0  0
    1.0030    2.1820    1.8970 H   0  0  0  0  0  0
   -0.8570    1.7190    0.9500 C   0  0  0  0  0  0
   -1.2570    1.7790   -0.0680 H   0  0  0  0  0  0
   -1.2600    2.5820    1.4930 H   0  0  0  0  0  0
   -1.3040    0.4360    1.6220 C   0  0  0  0  0  0
   -2.3880    0.4740    1.7910 H   0  0  0  0  0  0
   -0.8560    0.3870    2.6220 H   0  0  0  0  0  0
   -0.9300   -0.8190    0.7920 C   0  0  0  0  0  0
   -2.0860   -1.0760   -0.2120 C   0  0  0  0  0  0
   -2.1930   -0.2520   -0.9260 H   0  0  0  0  0  0
   -3.0460   -1.1840    0.3080 H   0  0  0  0  0  0
   -1.9340   -1.9960   -0.7850 H   0  0  0  0  0  0
   -0.9150   -2.0250    1.7550 C   0  0  0  0  0  0
   -0.8660   -2.9770    1.2170 H   0  0  0  0  0  0
   -1.8310   -2.0550    2.3580 H   0  0  0  0  0  0
   -0.0720   -1.9850    2.4510 H   0  0  0  0  0  0
    0.4220   -0.6020   -0.0160 C   0  0  2  0  0  0
    0.0970   -0.1830   -0.9830 H   0  0  0  0  0  0
    1.1740   -1.9310   -0.3660 C   0  0  1  0  0  0
    0.3910   -2.6200   -1.3750 O   0  0  0  0  0  0
    1.2540   -2.5560    0.5260 H   0  0  0  0  0  0
    2.5870   -1.7300   -0.9170 C   0  0  0  0  0  0
    2.8250   -2.4540   -1.7040 H   0  0  0  0  0  0
    3.3440   -1.8480   -0.1360 H   0  0  0  0  0  0
    2.7380   -0.3510   -1.4820 C   0  0  0  0  0  0
    3.0920   -0.1820   -2.6490 O   0  0  0  0  0  0
    2.4800    0.8250   -0.5460 C   0  0  2  0  0  0
    2.0310    1.5790   -1.2090 H   0  0  0  0  0  0
    3.8020    1.3910    0.0020 C   0  0  0  0  0  0
    4.6950    2.0240   -1.0760 C   0  0  0  0  0  0
    4.1550    2.8270   -1.5920 H   0  0  0  0  0  0
    4.9390    1.2820   -1.8440 H   0  0  0  0  0  0
    5.9780    2.5740   -0.4820 C   0  0  0  0  0  0
    5.8420    3.8890    0.2370 C   0  0  0  0  0  0
    6.8000    4.3680    0.4480 H   0  0  0  0  0  0
    5.3170    3.7520    1.1880 H   0  0  0  0  0  0
    5.2700    4.5960   -0.3740 H   0  0  0  0  0  0
    7.1350    1.8990   -0.6410 C   0  0  0  0  0  0
    8.4940    2.2530   -0.1180 C   0  0  0  0  0  0
    9.0130    1.0890    0.5400 O   0  0  0  0  0  0
    8.4680    3.0820    0.5940 H   0  0  0  0  0  0
    9.1450    2.5120   -0.9610 H   0  0  0  0  0  0
    7.1140    0.9660   -1.2040 H   0  0  0  0  0  0
    4.3680    0.5960    0.5030 H   0  0  0  0  0  0
    3.5750    2.1560    0.7540 H   0  0  0  0  0  0
    0.3990   -3.9610   -1.5730 C   0  0  0  0  0  0
    1.1810   -4.8010   -0.6080 C   0  0  0  0  0  0
    1.1300   -5.8470   -0.9290 H   0  0  0  0  0  0
    0.7430   -4.7400    0.3910 H   0  0  0  0  0  0
    2.2340   -4.5160   -0.6000 H   0  0  0  0  0  0
   -0.2300   -4.4660   -2.4980 O   0  0  0  0  0  0
   10.2450    1.2600    1.0920 C   0  0  0  0  0  0
   10.6880   -0.0100    1.7510 C   0  0  0  0  0  0
   11.6790    0.1370    2.1920 H   0  0  0  0  0  0
   10.7530   -0.8100    1.0090 H   0  0  0  0  0  0
    9.9900   -0.2790    2.5470 H   0  0  0  0  0  0
   10.9040    2.2890    1.0640 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 34  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 27 53  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 36 37  1  0  0  0
 36 51  1  0  0  0
 36 52  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 45  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
 47 59  1  0  0  0
 53 54  1  0  0  0
 53 58  2  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 59 60  1  0  0  0
 59 64  2  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
M  END
> <s_m_entry_id>
999

> <s_m_entry_name>
CamMedNP_druglike.1014

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
3

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   392.534

> <r_qp_dipole>
     8.104

> <r_qp_SASA>
   703.239

> <r_qp_FOSA>
   550.813

> <r_qp_FISA>
   142.464

> <r_qp_PISA>
     9.962

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1318.005

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0498310

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8266850

> <r_qp_QPpolrz>
    42.835

> <r_qp_QPlogPC16>
    11.522

> <r_qp_QPlogPoct>
    17.783

> <r_qp_QPlogPw>
     7.035

> <r_qp_QPlogPo/w>
     3.997

> <r_qp_QPlogS>
    -5.425

> <r_qp_CIQPlogS>
    -4.642

> <r_qp_QPlogHERG>
    -4.384

> <r_qp_QPPCaco>
   441.485

> <r_qp_QPlogBB>
    -1.188

> <r_qp_QPPMDCK>
   204.431

> <r_qp_QPlogKp>
    -3.534

> <r_qp_IP(eV)>
     9.916

> <r_qp_EA(eV)>
    -0.475

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.584

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.867

> <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>
9

> <i_qp_#nonHatm>
28

> <r_qp_Jm>
0.000431

$$$$
PTA_UDS_100
                    3D
 Structure written by MMmdl.
 42 46  0  0  1  0            999 V2000
    1.5560    0.8120   -0.5160 C   0  0  0  0  0  0
    0.3580    1.5040   -0.7630 C   0  0  0  0  0  0
    0.3420    2.8430   -1.3400 C   0  0  0  0  0  0
    1.2750    3.3390   -1.5880 H   0  0  0  0  0  0
   -0.8370    3.4310   -1.5540 C   0  0  0  0  0  0
   -0.8580    4.4290   -1.9860 H   0  0  0  0  0  0
   -0.8600    0.8920   -0.4440 C   0  0  0  0  0  0
   -2.0840    1.4680   -0.6370 O   0  0  0  0  0  0
   -2.1600    2.7820   -1.2260 C   0  0  0  0  0  0
   -2.9840    2.6330   -2.5110 C   0  0  0  0  0  0
   -3.9560    2.1710   -2.3010 H   0  0  0  0  0  0
   -2.4780    1.9710   -3.2250 H   0  0  0  0  0  0
   -3.1590    3.5970   -3.0020 H   0  0  0  0  0  0
   -2.9200    3.6590   -0.2250 C   0  0  0  0  0  0
   -2.3680    3.7420    0.7190 H   0  0  0  0  0  0
   -3.8910    3.2150    0.0260 H   0  0  0  0  0  0
   -3.0940    4.6690   -0.6120 H   0  0  0  0  0  0
   -0.8840   -0.3900    0.1140 C   0  0  0  0  0  0
   -1.8350   -0.8550    0.3590 H   0  0  0  0  0  0
    0.3060   -1.0720    0.3580 C   0  0  0  0  0  0
    0.2770   -2.0690    0.7920 H   0  0  0  0  0  0
    1.5240   -0.4670    0.0410 C   0  0  0  0  0  0
    2.7850   -1.1780    0.2950 C   0  0  0  0  0  0
    2.7780   -2.3010    0.7860 O   0  0  0  0  0  0
    4.0410   -0.4720   -0.0630 C   0  0  0  0  0  0
    5.3720   -1.0770    0.1240 C   0  0  0  0  0  0
    3.9130    0.7500   -0.5960 C   0  0  0  0  0  0
    4.7480    1.3620   -0.9180 H   0  0  0  0  0  0
    2.7430    1.4270   -0.8360 O   0  0  0  0  0  0
    5.6350   -2.3770   -0.3700 C   0  0  0  0  0  0
    4.8540   -2.9360   -0.8840 H   0  0  0  0  0  0
    6.8900   -2.9750   -0.2080 C   0  0  0  0  0  0
    7.0890   -3.9720   -0.5850 H   0  0  0  0  0  0
    7.8610   -2.2560    0.4510 C   0  0  0  0  0  0
    9.1310   -2.6730    0.7000 O   0  0  0  0  0  0
    9.6600   -1.5310    1.4050 C   0  0  0  0  0  0
    8.7060   -0.4600    1.5580 O   0  0  0  0  0  0
   10.5290   -1.1510    0.8550 H   0  0  0  0  0  0
    9.9880   -1.8540    2.4000 H   0  0  0  0  0  0
    7.6180   -0.9940    0.9390 C   0  0  0  0  0  0
    6.3910   -0.3800    0.7950 C   0  0  0  0  0  0
    6.2340    0.6120    1.2050 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2  7  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
  7  8  1  0  0  0
  7 18  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 14  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
 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
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 26 30  2  0  0  0
 26 41  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 34 40  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 37 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
1000

> <s_m_entry_name>
CamMedNP_druglike.1015

> <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>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   348.354

> <r_qp_dipole>
     5.064

> <r_qp_SASA>
   573.671

> <r_qp_FOSA>
   222.919

> <r_qp_FISA>
    37.925

> <r_qp_PISA>
   312.827

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1023.145

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0250660

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8559740

> <r_qp_QPpolrz>
    37.138

> <r_qp_QPlogPC16>
    10.217

> <r_qp_QPlogPoct>
    14.920

> <r_qp_QPlogPw>
     7.944

> <r_qp_QPlogPo/w>
     3.761

> <r_qp_QPlogS>
    -4.438

> <r_qp_CIQPlogS>
    -5.517

> <r_qp_QPlogHERG>
    -5.354

> <r_qp_QPPCaco>
  4327.746

> <r_qp_QPlogBB>
     0.158

> <r_qp_QPPMDCK>
  2410.314

> <r_qp_QPlogKp>
    -1.020

> <r_qp_IP(eV)>
     8.849

> <r_qp_EA(eV)>
     0.748

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.275

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.288

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
1.211198

$$$$
ZTF_UY_004
                    3D
 Structure written by MMmdl.
 42 46  0  0  1  0            999 V2000
   -2.1340    1.7580    0.1070 C   0  0  0  0  0  0
   -3.4380    1.4740    0.5320 C   0  0  0  0  0  0
   -4.4420    2.3980    0.6030 O   0  0  0  0  0  0
   -3.7890    0.1790    0.9240 C   0  0  0  0  0  0
   -4.8040   -0.0300    1.2530 H   0  0  0  0  0  0
   -2.8440   -0.8450    0.8940 C   0  0  0  0  0  0
   -3.1290   -1.8490    1.2010 H   0  0  0  0  0  0
   -1.5430   -0.5690    0.4700 C   0  0  0  0  0  0
   -1.1840    0.7220    0.0780 C   0  0  0  0  0  0
   -0.5380   -1.6420    0.4340 C   0  0  0  0  0  0
   -0.8310   -2.7810    0.7760 O   0  0  0  0  0  0
    0.8200   -1.2760   -0.0380 C   0  0  0  0  0  0
    1.9210   -2.2510   -0.1100 C   0  0  0  0  0  0
    1.0180    0.0050   -0.3750 C   0  0  0  0  0  0
    1.9670    0.4020   -0.7150 H   0  0  0  0  0  0
    0.0910    1.0170   -0.3440 O   0  0  0  0  0  0
    2.6440   -2.4320   -1.3140 C   0  0  0  0  0  0
    2.3840   -1.8620   -2.2030 H   0  0  0  0  0  0
    3.6960   -3.3530   -1.3940 C   0  0  0  0  0  0
    4.2490   -3.4940   -2.3160 H   0  0  0  0  0  0
    4.0010   -4.0770   -0.2630 C   0  0  0  0  0  0
    4.9850   -5.0100   -0.1570 O   0  0  0  0  0  0
    3.3040   -3.9130    0.9090 C   0  0  0  0  0  0
    3.7630   -4.7220    1.9020 O   0  0  0  0  0  0
    4.8250   -5.4180    1.2180 C   0  0  0  0  0  0
    5.7650   -5.2340    1.7500 H   0  0  0  0  0  0
    4.6120   -6.4930    1.2410 H   0  0  0  0  0  0
    2.2620   -3.0140    1.0190 C   0  0  0  0  0  0
    1.7270   -2.9140    1.9580 H   0  0  0  0  0  0
   -4.1840    3.7530    0.1820 C   0  0  0  0  0  0
   -2.7680    4.0460   -0.2510 C   0  0  0  0  0  0
   -2.5320    5.0660   -0.5480 H   0  0  0  0  0  0
   -1.8050    3.1220   -0.2890 C   0  0  0  0  0  0
   -0.7980    3.3690   -0.6070 H   0  0  0  0  0  0
   -4.5440    4.6480    1.3740 C   0  0  0  0  0  0
   -5.5730    4.4610    1.7060 H   0  0  0  0  0  0
   -4.4490    5.7120    1.1340 H   0  0  0  0  0  0
   -3.9000    4.4300    2.2350 H   0  0  0  0  0  0
   -5.1400    4.0350   -0.9830 C   0  0  0  0  0  0
   -4.9280    3.3740   -1.8320 H   0  0  0  0  0  0
   -5.0700    5.0720   -1.3300 H   0  0  0  0  0  0
   -6.1790    3.8390   -0.6920 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  9  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  3 30  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  2  0  0  0
  8 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 17  2  0  0  0
 13 28  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
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 28  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 28 29  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  2  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
M  END
> <s_m_entry_id>
1001

> <s_m_entry_name>
CamMedNP_druglike.1016

> <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>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   348.354

> <r_qp_dipole>
     5.452

> <r_qp_SASA>
   581.408

> <r_qp_FOSA>
   222.643

> <r_qp_FISA>
    38.226

> <r_qp_PISA>
   320.540

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1025.707

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0289820

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8459920

> <r_qp_QPpolrz>
    37.314

> <r_qp_QPlogPC16>
    10.270

> <r_qp_QPlogPoct>
    15.016

> <r_qp_QPlogPw>
     8.017

> <r_qp_QPlogPo/w>
     3.784

> <r_qp_QPlogS>
    -4.585

> <r_qp_CIQPlogS>
    -5.517

> <r_qp_QPlogHERG>
    -5.553

> <r_qp_QPPCaco>
  4299.396

> <r_qp_QPlogBB>
     0.147

> <r_qp_QPPMDCK>
  2393.252

> <r_qp_QPlogKp>
    -0.999

> <r_qp_IP(eV)>
     8.876

> <r_qp_EA(eV)>
     0.742

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.283

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.516

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.908275

$$$$
ZTF_UY_084_1
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    0.9860    0.5850   -0.1150 C   0  0  0  0  0  0
   -0.2670    1.2300   -0.0690 C   0  0  0  0  0  0
   -0.3460    2.7440   -0.1380 C   0  0  0  0  0  0
   -0.4000    3.2430   -1.5580 C   0  0  0  0  0  0
   -1.3100    2.9540   -2.0850 H   0  0  0  0  0  0
    0.5080    3.9860   -2.2200 C   0  0  0  0  0  0
    0.2670    4.3860   -3.6530 C   0  0  0  0  0  0
   -0.6870    4.0080   -4.0370 H   0  0  0  0  0  0
    1.0620    3.9930   -4.2950 H   0  0  0  0  0  0
    0.2520    5.4770   -3.7440 H   0  0  0  0  0  0
    1.8130    4.4780   -1.6570 C   0  0  0  0  0  0
    1.9710    4.2060   -0.6120 H   0  0  0  0  0  0
    1.8590    5.5700   -1.7180 H   0  0  0  0  0  0
    2.6480    4.0660   -2.2320 H   0  0  0  0  0  0
    0.4800    3.1780    0.4330 H   0  0  0  0  0  0
   -1.2400    3.1000    0.3880 H   0  0  0  0  0  0
   -1.4390    0.4440    0.0000 C   0  0  0  0  0  0
   -2.6240    1.1340    0.0150 O   0  0  0  0  0  0
   -3.8290    0.3820    0.0780 C   0  0  0  0  0  0
   -4.6640    1.0880    0.0790 H   0  0  0  0  0  0
   -3.8840   -0.1990    1.0050 H   0  0  0  0  0  0
   -3.9390   -0.2620   -0.8010 H   0  0  0  0  0  0
   -1.3390   -0.9520    0.0440 C   0  0  0  0  0  0
   -2.2160   -1.5890    0.1010 H   0  0  0  0  0  0
   -0.0900   -1.5750    0.0080 C   0  0  0  0  0  0
   -0.0290   -2.6610    0.0410 H   0  0  0  0  0  0
    1.0680   -0.8040   -0.0750 C   0  0  0  0  0  0
    2.3860   -1.4530   -0.1240 C   0  0  0  0  0  0
    2.4800   -2.6740   -0.0750 O   0  0  0  0  0  0
    3.5710   -0.5650   -0.2310 C   0  0  0  0  0  0
    4.9480   -1.0840   -0.3240 C   0  0  0  0  0  0
    3.3330    0.7520   -0.2690 C   0  0  0  0  0  0
    4.1050    1.5070   -0.3660 H   0  0  0  0  0  0
    2.1100    1.3700   -0.2030 O   0  0  0  0  0  0
    5.2620   -2.1000   -1.2560 C   0  0  0  0  0  0
    4.4880   -2.5080   -1.9030 H   0  0  0  0  0  0
    6.5620   -2.6080   -1.3660 C   0  0  0  0  0  0
    6.8000   -3.3880   -2.0790 H   0  0  0  0  0  0
    7.5260   -2.0840   -0.5350 C   0  0  0  0  0  0
    7.2340   -1.0990    0.3780 C   0  0  0  0  0  0
    5.9620   -0.5810    0.5110 C   0  0  0  0  0  0
    5.7670    0.1870    1.2520 H   0  0  0  0  0  0
    8.8350   -2.4510   -0.5010 O   0  0  0  0  0  0
    9.3340   -1.5860    0.5400 C   0  0  0  0  0  0
   10.1360   -0.9640    0.1250 H   0  0  0  0  0  0
    9.7500   -2.2060    1.3420 H   0  0  0  0  0  0
    8.3240   -0.7220    1.1010 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 31 35  2  0  0  0
 31 41  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
M  END
> <s_m_entry_id>
1002

> <s_m_entry_name>
CamMedNP_druglike.1017

> <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>
   364.397

> <r_qp_dipole>
     3.960

> <r_qp_SASA>
   621.334

> <r_qp_FOSA>
   349.940

> <r_qp_FISA>
    37.945

> <r_qp_PISA>
   233.449

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1121.127

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0139860

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8399940

> <r_qp_QPpolrz>
    38.375

> <r_qp_QPlogPC16>
    10.547

> <r_qp_QPlogPoct>
    14.947

> <r_qp_QPlogPw>
     6.857

> <r_qp_QPlogPo/w>
     4.307

> <r_qp_QPlogS>
    -4.853

> <r_qp_CIQPlogS>
    -5.682

> <r_qp_QPlogHERG>
    -5.234

> <r_qp_QPPCaco>
  4325.817

> <r_qp_QPlogBB>
    -0.036

> <r_qp_QPPMDCK>
  2409.153

> <r_qp_QPlogKp>
    -1.012

> <r_qp_IP(eV)>
     8.823

> <r_qp_EA(eV)>
     0.574

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.432

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.869

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.49657

$$$$
ETS_UY_063_1
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
    1.4680    0.6130   -0.0860 C   0  0  0  0  0  0
    0.1810    1.1610   -0.1100 C   0  0  0  0  0  0
    0.0880    2.2280    0.0660 H   0  0  0  0  0  0
   -0.9280    0.3650   -0.4060 C   0  0  0  0  0  0
   -2.2070    0.8430   -0.5240 O   0  0  0  0  0  0
   -0.7320   -1.0060   -0.6490 C   0  0  0  0  0  0
   -1.7510   -1.8450   -1.0340 O   0  0  0  0  0  0
   -2.8330   -1.8850   -0.1060 C   0  0  0  0  0  0
   -3.6290   -1.2060   -0.4240 H   0  0  0  0  0  0
   -2.5230   -1.6630    0.9220 H   0  0  0  0  0  0
   -3.2430   -2.9000   -0.1180 H   0  0  0  0  0  0
    0.5660   -1.5530   -0.5980 C   0  0  0  0  0  0
    0.7890   -2.8690   -0.9330 O   0  0  0  0  0  0
    0.3030   -3.7540    0.0780 C   0  0  0  0  0  0
   -0.7170   -4.0690   -0.1570 H   0  0  0  0  0  0
    0.3440   -3.3180    1.0830 H   0  0  0  0  0  0
    0.9370   -4.6460    0.0720 H   0  0  0  0  0  0
    1.6810   -0.7530   -0.2940 C   0  0  0  0  0  0
   -2.4300    2.2230   -0.2590 C   0  0  0  0  0  0
   -3.5020    2.4140   -0.3700 H   0  0  0  0  0  0
   -1.9030    2.8530   -0.9830 H   0  0  0  0  0  0
   -2.1520    2.4790    0.7680 H   0  0  0  0  0  0
    3.0790   -1.3220   -0.2440 C   0  0  2  0  0  0
    3.3390   -1.6420   -1.2620 H   0  0  0  0  0  0
    3.1190   -2.4370    0.6580 O   0  0  0  0  0  0
    4.0690   -3.4230    0.2750 C   0  0  0  0  0  0
    4.0480   -4.2240    1.0190 H   0  0  0  0  0  0
    5.0780   -3.0020    0.2450 H   0  0  0  0  0  0
    3.8070   -3.8470   -0.6990 H   0  0  0  0  0  0
    4.0820   -0.2860    0.2630 C   0  0  0  0  0  0
    5.1090   -0.6080    0.0610 H   0  0  0  0  0  0
    4.0050   -0.2310    1.3590 H   0  0  0  0  0  0
    3.7850    1.0970   -0.3120 C   0  0  1  0  0  0
    3.9680    1.3020   -1.8130 C   0  0  0  0  0  0
    4.4880    1.7950    0.1610 H   0  0  0  0  0  0
    2.4790    1.5150    0.1350 O   0  0  0  0  0  0
    4.8510    0.5200   -2.5750 C   0  0  0  0  0  0
    5.4350   -0.2770   -2.1240 H   0  0  0  0  0  0
    5.0080    0.7450   -3.9460 C   0  0  0  0  0  0
    5.6860    0.1200   -4.5220 H   0  0  0  0  0  0
    4.3060    1.7700   -4.5750 C   0  0  0  0  0  0
    4.4320    1.9430   -5.6400 H   0  0  0  0  0  0
    3.4520    2.5780   -3.8320 C   0  0  0  0  0  0
    2.9120    3.3880   -4.3160 H   0  0  0  0  0  0
    3.2900    2.3500   -2.4640 C   0  0  0  0  0  0
    2.6220    3.0020   -1.9040 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 36  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
  5 19  1  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 18  2  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 23  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 30  1  0  0  0
 25 26  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
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 34 37  2  0  0  0
 34 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
M  END
> <s_m_entry_id>
1003

> <s_m_entry_name>
CamMedNP_druglike.1018

> <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>
-2

> <r_qp_mol_MW>
   330.380

> <r_qp_dipole>
     2.198

> <r_qp_SASA>
   557.403

> <r_qp_FOSA>
   353.205

> <r_qp_FISA>
     0.000

> <r_qp_PISA>
   204.198

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1028.155

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0046990

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8838290

> <r_qp_QPpolrz>
    34.374

> <r_qp_QPlogPC16>
     9.330

> <r_qp_QPlogPoct>
    13.273

> <r_qp_QPlogPw>
     6.197

> <r_qp_QPlogPo/w>
     2.962

> <r_qp_QPlogS>
    -4.481

> <r_qp_CIQPlogS>
    -4.481

> <r_qp_QPlogHERG>
    -4.386

> <r_qp_QPPCaco>
  9906.038

> <r_qp_QPlogBB>
    -1.250

> <r_qp_QPPMDCK>
  5899.293

> <r_qp_QPlogKp>
    -0.416

> <r_qp_IP(eV)>
     8.721

> <r_qp_EA(eV)>
    -0.159

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.176

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    34.890

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
4.186372

$$$$
JDW_UD_121
                    3D
 Structure written by MMmdl.
 46 51  0  0  1  0            999 V2000
    0.4280   -0.0540    0.9470 C   0  0  0  0  0  0
   -0.6880    0.6760    0.4140 O   0  0  0  0  0  0
   -1.6370   -0.2520   -0.1450 C   0  0  2  0  0  0
   -1.1210   -1.6460    0.1790 C   0  0  1  0  0  0
   -1.3580   -2.4010   -0.5800 H   0  0  0  0  0  0
    0.3610   -1.4540    0.3510 C   0  0  2  0  0  0
    0.8980   -1.4790   -0.6040 H   0  0  0  0  0  0
    0.3390   -0.0430    2.0390 H   0  0  0  0  0  0
    1.3540    0.4640    0.6780 H   0  0  0  0  0  0
   -1.7760   -0.0370   -1.6420 C   0  0  0  0  0  0
   -2.6070   -0.0520    0.3260 H   0  0  0  0  0  0
   -2.9610   -0.4580   -2.2930 C   0  0  0  0  0  0
   -3.7690   -0.9040   -1.7170 H   0  0  0  0  0  0
   -3.1170   -0.3190   -3.6770 C   0  0  0  0  0  0
   -4.0240   -0.6420   -4.1750 H   0  0  0  0  0  0
   -2.0750    0.2360   -4.3860 C   0  0  0  0  0  0
   -0.9200    0.6480   -3.7670 C   0  0  0  0  0  0
   -0.7410    0.5300   -2.4050 C   0  0  0  0  0  0
    0.1840    0.8670   -1.9500 H   0  0  0  0  0  0
   -2.0430    0.4390   -5.7310 O   0  0  0  0  0  0
   -0.7270    1.0110   -5.8860 C   0  0  0  0  0  0
   -0.8290    2.0000   -6.3490 H   0  0  0  0  0  0
   -0.1420    0.3700   -6.5550 H   0  0  0  0  0  0
   -0.0120    1.1560   -4.6430 O   0  0  0  0  0  0
   -1.5350   -2.1640    1.5510 C   0  0  0  0  0  0
   -2.3510   -2.8890    1.4800 H   0  0  0  0  0  0
   -1.8520   -1.3680    2.2340 H   0  0  0  0  0  0
   -0.3880   -2.8060    2.1300 O   0  0  0  0  0  0
    0.7500   -2.5990    1.2700 C   0  0  2  0  0  0
    0.8500   -3.5240    0.6870 H   0  0  0  0  0  0
    2.0440   -2.3900    2.0250 C   0  0  0  0  0  0
    3.2340   -2.1730    1.3080 C   0  0  0  0  0  0
    3.2400   -2.1630    0.2220 H   0  0  0  0  0  0
    4.4100   -1.9670    2.0090 C   0  0  0  0  0  0
    4.4380   -1.9900    3.3940 C   0  0  0  0  0  0
    3.2890   -2.2210    4.1270 C   0  0  0  0  0  0
    3.3090   -2.2470    5.2120 H   0  0  0  0  0  0
    2.0900   -2.4190    3.4360 C   0  0  0  0  0  0
    1.1800   -2.5980    4.0060 H   0  0  0  0  0  0
    5.8280   -1.7670    3.8600 C   0  0  0  0  0  0
    6.2710   -2.6820    4.2640 H   0  0  0  0  0  0
    5.9000   -0.9520    4.5850 H   0  0  0  0  0  0
    6.5550   -1.3880    2.6680 O   0  0  0  0  0  0
    5.7790   -1.7250    1.4940 C   0  0  0  0  0  0
    6.2060   -2.6230    1.0390 H   0  0  0  0  0  0
    5.8220   -0.8830    0.7970 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 25  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
 10 12  2  0  0  0
 10 18  1  0  0  0
 12 13  1  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
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 19  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  1  0  0  0
 25 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  2  0  0  0
 31 38  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  2  0  0  0
 34 44  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
M  END
> <s_m_entry_id>
1004

> <s_m_entry_name>
CamMedNP_druglike.1019

> <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>
-2

> <r_qp_mol_MW>
   352.386

> <r_qp_dipole>
     2.812

> <r_qp_SASA>
   532.586

> <r_qp_FOSA>
   326.815

> <r_qp_FISA>
     0.000

> <r_qp_PISA>
   205.771

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   999.127

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.600

> <r_qp_dip^2/V>
   0.0079170

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9075190

> <r_qp_QPpolrz>
    35.796

> <r_qp_QPlogPC16>
     9.186

> <r_qp_QPlogPoct>
    15.037

> <r_qp_QPlogPw>
     8.901

> <r_qp_QPlogPo/w>
     1.690

> <r_qp_QPlogS>
    -2.547

> <r_qp_CIQPlogS>
    -2.547

> <r_qp_QPlogHERG>
    -4.010

> <r_qp_QPPCaco>
  9906.038

> <r_qp_QPlogBB>
    -2.171

> <r_qp_QPPMDCK>
  5899.293

> <r_qp_QPlogKp>
    -0.795

> <r_qp_IP(eV)>
     9.101

> <r_qp_EA(eV)>
     0.056

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.247

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.479

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
0

> <i_qp_#in56>
26

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
160.45527

$$$$
JDW_UD_25
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.1960    0.5620    0.2800 C   0  0  0  0  0  0
    0.0620    1.3650    0.4010 C   0  0  0  0  0  0
   -1.2030    0.7480    0.2860 C   0  0  0  0  0  0
   -1.2600   -0.6360    0.0560 C   0  0  0  0  0  0
   -0.0920   -1.4220   -0.0760 C   0  0  0  0  0  0
    1.1640   -0.8040    0.0450 C   0  0  0  0  0  0
   -0.1600   -2.4910   -0.2620 H   0  0  0  0  0  0
    2.5270   -1.2300   -0.0130 C   0  0  0  0  0  0
    3.2780   -0.0890    0.1880 C   0  0  0  0  0  0
    2.4820    0.9960    0.3640 O   0  0  0  0  0  0
   -2.3630    1.6500    0.3460 C   0  0  0  0  0  0
   -3.6590    1.3490    0.4900 C   0  0  0  0  0  0
   -4.3190    0.0060    0.6680 C   0  0  2  0  0  0
   -3.3560   -1.0280    0.9410 O   0  0  0  0  0  0
   -2.5250   -1.3580   -0.0710 C   0  0  0  0  0  0
   -5.3110   -0.3920   -0.4600 C   0  0  2  0  0  0
   -4.9000    0.0710    1.5970 H   0  0  0  0  0  0
    3.0330   -2.6040   -0.2400 C   0  0  0  0  0  0
    4.3410    0.1050    0.2300 H   0  0  0  0  0  0
    4.1270   -2.6330   -0.2300 H   0  0  0  0  0  0
    2.6930   -2.9810   -1.2110 H   0  0  0  0  0  0
    2.6690   -3.2800    0.5400 H   0  0  0  0  0  0
   -2.7030   -2.2830   -0.8500 O   0  0  0  0  0  0
   -2.1240    2.7100    0.2510 H   0  0  0  0  0  0
   -4.3510    2.1910    0.5030 H   0  0  0  0  0  0
   -4.6480   -0.2820   -1.7390 O   0  0  0  0  0  0
   -5.6090   -1.4350   -0.2900 H   0  0  0  0  0  0
   -6.5520    0.5010   -0.4770 C   0  0  0  0  0  0
   -7.2730    0.1450   -1.2210 H   0  0  0  0  0  0
   -6.3030    1.5290   -0.7610 H   0  0  0  0  0  0
   -7.0480    0.5110    0.4980 H   0  0  0  0  0  0
    0.1750    2.4300    0.5730 H   0  0  0  0  0  0
   -5.1050   -1.0900   -2.7360 C   0  0  0  0  0  0
   -4.2560   -0.9160   -3.9570 C   0  0  0  0  0  0
   -3.2140   -1.1460   -3.7200 H   0  0  0  0  0  0
   -4.5940   -1.6060   -4.7350 H   0  0  0  0  0  0
   -4.3490    0.1070   -4.3300 H   0  0  0  0  0  0
   -6.0700   -1.8390   -2.6680 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 11 12  2  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 23  2  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 16 28  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 18 22  1  0  0  0
 26 33  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 33 34  1  0  0  0
 33 38  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
M  END
> <s_m_entry_id>
1005

> <s_m_entry_name>
CamMedNP_druglike.1020

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   300.310

> <r_qp_dipole>
     5.046

> <r_qp_SASA>
   519.556

> <r_qp_FOSA>
   303.163

> <r_qp_FISA>
    64.759

> <r_qp_PISA>
   151.634

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   923.988

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0275610

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8830330

> <r_qp_QPpolrz>
    30.988

> <r_qp_QPlogPC16>
     8.438

> <r_qp_QPlogPoct>
    13.099

> <r_qp_QPlogPw>
     7.418

> <r_qp_QPlogPo/w>
     2.374

> <r_qp_QPlogS>
    -2.857

> <r_qp_CIQPlogS>
    -3.374

> <r_qp_QPlogHERG>
    -4.148

> <r_qp_QPPCaco>
  2408.732

> <r_qp_QPlogBB>
    -0.111

> <r_qp_QPPMDCK>
  1279.435

> <r_qp_QPlogKp>
    -1.987

> <r_qp_IP(eV)>
     8.904

> <r_qp_EA(eV)>
     0.803

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.256

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.868

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
9

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
4.298865

$$$$
ETS_UY_020
                    3D
 Structure written by MMmdl.
 33 37  0  0  1  0            999 V2000
    1.0620    0.6580   -0.3670 C   0  0  0  0  0  0
   -0.1220    1.3400   -0.2150 C   0  0  0  0  0  0
   -0.2020    2.4100   -0.3600 H   0  0  0  0  0  0
   -1.2100    0.5560    0.1360 C   0  0  0  0  0  0
   -2.4710    1.0320    0.3340 O   0  0  0  0  0  0
   -1.1300   -0.8260    0.3240 C   0  0  0  0  0  0
   -2.3440   -1.3500    0.6610 O   0  0  0  0  0  0
   -3.1800   -0.1770    0.6620 C   0  0  0  0  0  0
   -3.9860   -0.3200   -0.0660 H   0  0  0  0  0  0
   -3.6240   -0.0640    1.6580 H   0  0  0  0  0  0
    0.0740   -1.5490    0.1730 C   0  0  0  0  0  0
    1.1360   -0.7150   -0.1770 C   0  0  0  0  0  0
    2.4180   -1.1360   -0.3920 C   0  0  0  0  0  0
    3.1740   -0.0140   -0.7180 N   0  0  0  0  0  0
    4.5250   -0.1200   -1.0370 O   0  0  0  0  0  0
    5.3050    0.4240    0.0240 C   0  0  0  0  0  0
    6.3590    0.2440   -0.2020 H   0  0  0  0  0  0
    5.0660   -0.0660    0.9740 H   0  0  0  0  0  0
    5.1490    1.5040    0.1040 H   0  0  0  0  0  0
    2.4110    1.1250   -0.7330 C   0  0  0  0  0  0
    2.6980    2.2830   -0.9780 O   0  0  0  0  0  0
    0.3960   -2.9480    0.3080 C   0  0  0  0  0  0
    1.7480   -3.3830    0.0770 C   0  0  0  0  0  0
    2.7570   -2.4630   -0.2760 C   0  0  0  0  0  0
    3.7800   -2.7820   -0.4550 H   0  0  0  0  0  0
   -0.5560   -3.9280    0.6560 C   0  0  0  0  0  0
   -1.5920   -3.6530    0.8410 H   0  0  0  0  0  0
   -0.2100   -5.2750    0.7760 C   0  0  0  0  0  0
   -0.9680   -6.0070    1.0460 H   0  0  0  0  0  0
    1.0990   -5.6810    0.5500 C   0  0  0  0  0  0
    1.3670   -6.7300    0.6430 H   0  0  0  0  0  0
    2.0700   -4.7430    0.2030 C   0  0  0  0  0  0
    3.0870   -5.0880    0.0310 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 24  2  0  0  0
 14 15  1  0  0  0
 14 20  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
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
1006

> <s_m_entry_name>
CamMedNP_druglike.1021

> <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>
0

> <r_qp_mol_MW>
   293.278

> <r_qp_dipole>
     4.904

> <r_qp_SASA>
   495.974

> <r_qp_FOSA>
   155.548

> <r_qp_FISA>
    66.385

> <r_qp_PISA>
   274.041

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   850.509

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0282800

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8753040

> <r_qp_QPpolrz>
    29.858

> <r_qp_QPlogPC16>
     8.558

> <r_qp_QPlogPoct>
    13.020

> <r_qp_QPlogPw>
     8.622

> <r_qp_QPlogPo/w>
     1.929

> <r_qp_QPlogS>
    -2.469

> <r_qp_CIQPlogS>
    -3.731

> <r_qp_QPlogHERG>
    -4.857

> <r_qp_QPPCaco>
  2324.716

> <r_qp_QPlogBB>
    -0.074

> <r_qp_QPPMDCK>
  1231.268

> <r_qp_QPlogKp>
    -1.682

> <r_qp_IP(eV)>
     8.408

> <r_qp_EA(eV)>
     1.388

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.480

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.924

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
20.753463

$$$$
UB_MBA_009
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.6770    0.9060    0.3020 C   0  0  0  0  0  0
    0.5880    1.7250   -0.0410 C   0  0  0  0  0  0
    0.5530    3.0370    0.3820 O   0  0  0  0  0  0
   -0.3320    3.1840    1.5020 C   0  0  0  0  0  0
   -0.5070    4.6550    1.7410 C   0  0  0  0  0  0
    0.4330    5.1760    1.9240 H   0  0  0  0  0  0
   -1.6450    5.3760    1.7560 C   0  0  0  0  0  0
   -1.6040    6.8600    2.0200 C   0  0  0  0  0  0
   -0.5850    7.2270    2.1860 H   0  0  0  0  0  0
   -2.1930    7.1030    2.9100 H   0  0  0  0  0  0
   -2.0190    7.4080    1.1670 H   0  0  0  0  0  0
   -3.0290    4.8350    1.5220 C   0  0  0  0  0  0
   -3.0540    3.7620    1.3240 H   0  0  0  0  0  0
   -3.4860    5.3340    0.6610 H   0  0  0  0  0  0
   -3.6570    5.0200    2.4000 H   0  0  0  0  0  0
    0.1350    2.7390    2.3890 H   0  0  0  0  0  0
   -1.2840    2.6750    1.3270 H   0  0  0  0  0  0
   -0.4160    1.2250   -0.8990 C   0  0  0  0  0  0
   -0.3310   -0.0970   -1.3370 C   0  0  0  0  0  0
    0.7100   -0.9710   -0.9920 C   0  0  0  0  0  0
    0.8900   -2.2920   -1.3670 O   0  0  0  0  0  0
   -0.1380   -2.8690   -2.1590 C   0  0  0  0  0  0
    0.1300   -3.9150   -2.3390 H   0  0  0  0  0  0
   -0.2080   -2.3780   -3.1340 H   0  0  0  0  0  0
   -1.0980   -2.8630   -1.6320 H   0  0  0  0  0  0
    1.7070   -0.4120   -0.1680 C   0  0  0  0  0  0
   -1.5940    1.7610   -1.4900 C   0  0  0  0  0  0
   -1.9790    2.7660   -1.3840 H   0  0  0  0  0  0
   -2.1540    0.7490   -2.2290 C   0  0  0  0  0  0
   -3.0380    0.6720   -2.8440 H   0  0  0  0  0  0
   -1.4010   -0.3750   -2.1410 O   0  0  0  0  0  0
    2.7930   -1.2590    0.1840 O   0  0  0  0  0  0
    3.8530   -0.8250    0.9760 C   0  0  0  0  0  0
    4.7890   -1.5540    1.2780 O   0  0  0  0  0  0
    3.7950    0.5670    1.4370 C   0  0  0  0  0  0
    4.6270    0.9040    2.0450 H   0  0  0  0  0  0
    2.7850    1.3770    1.1260 C   0  0  0  0  0  0
    2.7750    2.4050    1.4760 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 16  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 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  1  0  0  0
 12 15  1  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  1  0  0  0
 20 26  2  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
 26 32  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
M  END
> <s_m_entry_id>
1007

> <s_m_entry_name>
CamMedNP_druglike.1023

> <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>
   300.310

> <r_qp_dipole>
     9.047

> <r_qp_SASA>
   542.135

> <r_qp_FOSA>
   279.095

> <r_qp_FISA>
    72.111

> <r_qp_PISA>
   190.929

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   946.494

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0864740

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8599430

> <r_qp_QPpolrz>
    30.980

> <r_qp_QPlogPC16>
     8.877

> <r_qp_QPlogPoct>
    13.334

> <r_qp_QPlogPw>
     6.363

> <r_qp_QPlogPo/w>
     3.003

> <r_qp_QPlogS>
    -3.483

> <r_qp_CIQPlogS>
    -4.142

> <r_qp_QPlogHERG>
    -4.709

> <r_qp_QPPCaco>
  2051.495

> <r_qp_QPlogBB>
    -0.328

> <r_qp_QPPMDCK>
  1075.626

> <r_qp_QPlogKp>
    -1.792

> <r_qp_IP(eV)>
     8.770

> <r_qp_EA(eV)>
     1.002

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.008

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.797

> <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>
22

> <r_qp_Jm>
1.59378

$$$$
PTA_UDS_004
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    1.7460    0.7160   -0.2150 C   0  0  1  0  0  0
    1.4070    0.7420    0.8370 H   0  0  0  0  0  0
    0.6030    1.3730   -1.0160 C   0  0  0  0  0  0
    0.7780    1.2850   -2.0930 H   0  0  0  0  0  0
    0.5320    2.4460   -0.8100 H   0  0  0  0  0  0
   -0.7410    0.7310   -0.6650 C   0  0  0  0  0  0
   -1.4580    0.9340   -1.4680 H   0  0  0  0  0  0
   -1.1390    1.2040    0.2420 H   0  0  0  0  0  0
   -0.6710   -0.7460   -0.4170 C   0  0  0  0  0  0
   -1.6320   -1.2360   -0.2680 H   0  0  0  0  0  0
    0.4730   -1.4570   -0.3710 C   0  0  0  0  0  0
    1.8620   -0.8220   -0.5600 C   0  0  1  0  0  0
    2.2320   -1.1300   -2.0310 C   0  0  0  0  0  0
    2.1800   -2.2090   -2.2280 H   0  0  0  0  0  0
    3.2480   -0.8390   -2.2910 H   0  0  0  0  0  0
    1.5540   -0.6500   -2.7440 H   0  0  0  0  0  0
    0.3340   -2.9220   -0.1460 C   0  0  0  0  0  0
    1.0040   -3.5650    0.6480 O   0  0  0  0  0  0
   -0.6200   -3.4340   -0.9750 O   0  0  0  0  0  0
   -0.8160   -4.8440   -0.8500 C   0  0  0  0  0  0
   -1.6010   -5.1410   -1.5500 H   0  0  0  0  0  0
   -1.1400   -5.0970    0.1640 H   0  0  0  0  0  0
    0.1020   -5.3810   -1.1090 H   0  0  0  0  0  0
    2.9480   -1.4280    0.3660 C   0  0  0  0  0  0
    3.1600   -2.4670    0.0830 H   0  0  0  0  0  0
    2.5780   -1.4540    1.3990 H   0  0  0  0  0  0
    4.2790   -0.6680    0.3510 C   0  0  0  0  0  0
    4.7710   -0.7700   -0.6220 H   0  0  0  0  0  0
    4.9570   -1.1440    1.0710 H   0  0  0  0  0  0
    4.0960    0.8040    0.7260 C   0  0  2  0  0  0
    3.7260    0.8110    1.7620 H   0  0  0  0  0  0
    3.0850    1.5390   -0.1910 C   0  0  1  0  0  0
    3.6640    1.7900   -1.6070 C   0  0  0  0  0  0
    2.8870    2.0890   -2.3170 H   0  0  0  0  0  0
    4.1840    0.9240   -2.0160 H   0  0  0  0  0  0
    4.4010    2.6020   -1.6030 H   0  0  0  0  0  0
    5.4140    1.5630    0.7440 C   0  0  0  0  0  0
    6.5130    1.0320    0.6410 O   0  0  0  0  0  0
    5.2810    2.9100    0.8760 O   0  0  0  0  0  0
    4.0130    3.4390    1.3130 C   0  0  1  0  0  0
    4.0640    4.9350    1.3600 C   0  0  0  0  0  0
    3.8710    3.0830    2.3440 H   0  0  0  0  0  0
    2.8370    2.9410    0.4490 C   0  0  0  0  0  0
    2.6010    3.6670   -0.3420 H   0  0  0  0  0  0
    1.9470    2.9300    1.0920 H   0  0  0  0  0  0
    4.6780    5.8130    0.4190 C   0  0  0  0  0  0
    5.2100    5.5380   -0.4810 H   0  0  0  0  0  0
    4.4690    7.0910    0.8800 C   0  0  0  0  0  0
    4.7410    8.0720    0.5180 H   0  0  0  0  0  0
    3.7670    7.0660    2.0400 O   0  0  0  0  0  0
    3.5260    5.7610    2.3270 C   0  0  0  0  0  0
    2.9710    5.5840    3.2380 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 12  1  0  0  0
  1 32  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  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 24  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
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  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
 30 37  1  0  0  0
 32 33  1  0  0  0
 32 43  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 46  1  0  0  0
 41 51  2  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 46 47  1  0  0  0
 46 48  2  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
M  END
> <s_m_entry_id>
1008

> <s_m_entry_name>
CamMedNP_druglike.1024

> <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>
   358.433

> <r_qp_dipole>
     7.323

> <r_qp_SASA>
   573.137

> <r_qp_FOSA>
   327.292

> <r_qp_FISA>
    83.945

> <r_qp_PISA>
   161.900

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.007

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0492890

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8926090

> <r_qp_QPpolrz>
    38.292

> <r_qp_QPlogPC16>
    10.199

> <r_qp_QPlogPoct>
    16.187

> <r_qp_QPlogPw>
     7.968

> <r_qp_QPlogPo/w>
     3.323

> <r_qp_QPlogS>
    -4.036

> <r_qp_CIQPlogS>
    -4.625

> <r_qp_QPlogHERG>
    -4.042

> <r_qp_QPPCaco>
  1584.341

> <r_qp_QPlogBB>
    -0.199

> <r_qp_QPPMDCK>
   813.510

> <r_qp_QPlogKp>
    -2.400

> <r_qp_IP(eV)>
     9.551

> <r_qp_EA(eV)>
    -0.042

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.263

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.018

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.131398

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 63 68  0  0  1  0            999 V2000
    2.0050    0.0880   -0.7230 C   0  0  2  0  0  0
    2.3850    0.6830    0.6440 C   0  0  0  0  0  0
    2.0920    2.1010    0.7100 O   0  0  0  0  0  0
    3.4390    0.5830    0.8860 H   0  0  0  0  0  0
    1.8480    0.2040    1.4730 H   0  0  0  0  0  0
    0.5020    0.3920   -0.7450 C   0  0  1  0  0  0
    0.1300    1.8530   -0.7580 C   0  0  0  0  0  0
   -0.9100    1.9480   -0.4190 H   0  0  0  0  0  0
    0.1550    2.3020   -1.7500 H   0  0  0  0  0  0
    0.0410    0.0110    0.1810 H   0  0  0  0  0  0
    0.5960   -1.7390   -1.5950 C   0  0  0  0  0  0
   -0.0190   -0.4310   -1.7860 O   0  0  0  0  0  0
    0.7460   -2.4310   -2.9510 C   0  0  0  0  0  0
    1.5140   -1.9800   -3.5780 H   0  0  0  0  0  0
   -0.1880   -2.3680   -3.5200 H   0  0  0  0  0  0
    1.0030   -3.4900   -2.8390 H   0  0  0  0  0  0
   -0.3880   -2.5900   -0.7650 C   0  0  0  0  0  0
   -1.3450   -2.6960   -1.2890 H   0  0  0  0  0  0
   -0.6220   -2.1250    0.1990 H   0  0  0  0  0  0
    0.0160   -3.5890   -0.5710 H   0  0  0  0  0  0
    1.9070   -1.4580   -0.7760 C   0  0  1  0  0  0
    1.7070   -1.8030    0.2510 H   0  0  0  0  0  0
    3.1500   -2.2300   -1.1900 C   0  0  0  0  0  0
    2.8880   -3.2480   -1.4990 H   0  0  0  0  0  0
    3.8100   -2.3540   -0.3230 H   0  0  0  0  0  0
    3.9730   -1.5800   -2.2810 C   0  0  0  0  0  0
    4.4550   -2.2840   -3.1700 O   0  0  0  0  0  0
    4.2830   -0.0780   -2.1230 C   0  0  2  0  0  0
    5.2280    0.0240   -0.9000 C   0  0  0  0  0  0
    6.1780   -0.4940   -1.0750 H   0  0  0  0  0  0
    4.8360   -0.4660   -0.0080 H   0  0  0  0  0  0
    5.4470    1.0680   -0.6500 H   0  0  0  0  0  0
    2.9180    0.6980   -1.8860 C   0  0  1  0  0  0
    3.2030    1.7100   -1.5610 H   0  0  0  0  0  0
    5.0290    0.4520   -3.3610 C   0  0  0  0  0  0
    4.2960    0.8760   -4.6290 C   0  0  1  0  0  0
    3.9510   -0.3410   -5.5120 C   0  0  0  0  0  0
    4.8460   -0.9090   -5.7880 H   0  0  0  0  0  0
    3.4500   -0.0330   -6.4360 H   0  0  0  0  0  0
    3.2700   -1.0370   -5.0160 H   0  0  0  0  0  0
    3.0370    1.6620   -4.2600 C   0  0  0  0  0  0
    2.4380    1.8590   -5.1580 H   0  0  0  0  0  0
    3.2950    2.6460   -3.8450 H   0  0  0  0  0  0
    2.1830    0.9220   -3.2350 C   0  0  0  0  0  0
    1.8450   -0.0170   -3.6630 H   0  0  0  0  0  0
    1.2890    1.5260   -3.1080 H   0  0  0  0  0  0
    6.3520    0.6490   -3.5180 C   0  0  0  0  0  0
    7.1210    0.4220   -2.7940 H   0  0  0  0  0  0
    6.7040    1.2310   -4.8480 C   0  0  0  0  0  0
    7.0980    0.4470   -5.5040 H   0  0  0  0  0  0
    7.4580    2.0190   -4.7550 H   0  0  0  0  0  0
    5.2230    2.0380   -6.7740 C   0  0  0  0  0  0
    5.3590    1.8090   -5.2980 C   0  0  1  0  0  0
    5.2880    2.8060   -4.8300 H   0  0  0  0  0  0
    5.7930    1.3340   -7.8180 C   0  0  0  0  0  0
    6.4480    0.4750   -7.8720 H   0  0  0  0  0  0
    5.4290    1.8540   -9.0180 O   0  0  0  0  0  0
    4.6140    2.9060   -8.7570 C   0  0  0  0  0  0
    4.2360    3.4310   -9.6220 H   0  0  0  0  0  0
    4.4560    3.0640   -7.4010 C   0  0  0  0  0  0
    3.8600    3.8260   -6.9180 H   0  0  0  0  0  0
    0.9920    2.6750    0.1660 C   0  0  0  0  0  0
    0.7230    3.8530    0.3930 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  3 62  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 62  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 17  1  0  0  0
 11 21  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  1  0  0  0
 17 20  1  0  0  0
 21 22  1  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  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 35  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 44  1  0  0  0
 35 36  1  0  0  0
 35 47  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 53  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 53  1  0  0  0
 52 53  1  0  0  0
 52 55  2  0  0  0
 52 60  1  0  0  0
 53 54  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 57 58  1  0  0  0
 58 59  1  0  0  0
 58 60  2  0  0  0
 60 61  1  0  0  0
 62 63  2  0  0  0
M  END
> <s_m_entry_id>
1009

> <s_m_entry_name>
CamMedNP_druglike.1025

> <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>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   424.536

> <r_qp_dipole>
     4.380

> <r_qp_SASA>
   636.615

> <r_qp_FOSA>
   410.775

> <r_qp_FISA>
    82.959

> <r_qp_PISA>
   142.881

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1236.363

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.250

> <r_qp_dip^2/V>
   0.0155170

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8750890

> <r_qp_QPpolrz>
    44.690

> <r_qp_QPlogPC16>
    11.319

> <r_qp_QPlogPoct>
    18.372

> <r_qp_QPlogPw>
     8.944

> <r_qp_QPlogPo/w>
     3.911

> <r_qp_QPlogS>
    -5.009

> <r_qp_CIQPlogS>
    -5.781

> <r_qp_QPlogHERG>
    -4.235

> <r_qp_QPPCaco>
  1618.831

> <r_qp_QPlogBB>
    -0.159

> <r_qp_QPPMDCK>
   832.669

> <r_qp_QPlogKp>
    -2.545

> <r_qp_IP(eV)>
     9.230

> <r_qp_EA(eV)>
    -0.526

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.535

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.218

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
0

> <i_qp_#in56>
25

> <i_qp_#noncon>
14

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
0.011865

$$$$
SE_UB_007_34A
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    1.4330    0.7130    1.0790 C   0  0  0  0  0  0
    0.3260    1.1950    1.8270 C   0  0  0  0  0  0
    0.2000    2.1800    2.2540 H   0  0  0  0  0  0
   -0.5730    0.1590    1.9010 C   0  0  0  0  0  0
   -1.5480    0.0440    2.3540 H   0  0  0  0  0  0
   -0.0980   -0.9330    1.2520 O   0  0  0  0  0  0
    1.1320   -0.6090    0.7520 C   0  0  0  0  0  0
    1.9800   -1.4440    0.0150 C   0  0  0  0  0  0
    1.7440   -2.7480   -0.3760 O   0  0  0  0  0  0
    0.9560   -3.5140    0.5360 C   0  0  0  0  0  0
    1.1940   -4.9590    0.2420 C   0  0  2  0  0  0
    0.6120   -5.3140   -0.5990 H   0  0  0  0  0  0
   -0.1050   -3.2970    0.3710 H   0  0  0  0  0  0
    1.2110   -3.2840    1.5780 H   0  0  0  0  0  0
    3.1770   -0.8490   -0.4170 C   0  0  0  0  0  0
    3.5260    0.4690   -0.1120 C   0  0  0  0  0  0
    2.6550    1.2630    0.6450 C   0  0  0  0  0  0
    2.9050    2.2910    0.8940 H   0  0  0  0  0  0
    4.0610   -1.6520   -1.1820 O   0  0  0  0  0  0
    5.2830   -1.1680   -1.6440 C   0  0  0  0  0  0
    6.0530   -1.8580   -2.3000 O   0  0  0  0  0  0
    5.6140    0.2220   -1.3050 C   0  0  0  0  0  0
    6.5650    0.5900   -1.6710 H   0  0  0  0  0  0
    4.7970    0.9940   -0.5900 C   0  0  0  0  0  0
    5.0660    2.0180   -0.3530 H   0  0  0  0  0  0
    1.3120   -5.8010    1.3980 O   0  0  0  0  0  0
    2.4890   -5.6780    0.5840 C   0  0  0  0  0  0
    2.8370   -6.9250   -0.1670 C   0  0  0  0  0  0
    3.3350   -7.6440    0.4920 H   0  0  0  0  0  0
    3.5140   -6.6910   -0.9950 H   0  0  0  0  0  0
    1.9500   -7.4130   -0.5850 H   0  0  0  0  0  0
    3.6230   -4.9640    1.2520 C   0  0  0  0  0  0
    3.2830   -4.2110    1.9700 H   0  0  0  0  0  0
    4.2440   -4.4630    0.5030 H   0  0  0  0  0  0
    4.2530   -5.6720    1.7990 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  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
  7  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 13  1  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 24  1  0  0  0
 17 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
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
M  END
> <s_m_entry_id>
1010

> <s_m_entry_name>
CamMedNP_druglike.1026

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   286.284

> <r_qp_dipole>
     6.956

> <r_qp_SASA>
   486.151

> <r_qp_FOSA>
   186.581

> <r_qp_FISA>
    63.261

> <r_qp_PISA>
   236.309

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   866.771

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0558270

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9043370

> <r_qp_QPpolrz>
    28.865

> <r_qp_QPlogPC16>
     8.604

> <r_qp_QPlogPoct>
    13.017

> <r_qp_QPlogPw>
     7.929

> <r_qp_QPlogPo/w>
     1.989

> <r_qp_QPlogS>
    -1.931

> <r_qp_CIQPlogS>
    -3.135

> <r_qp_QPlogHERG>
    -4.207

> <r_qp_QPPCaco>
  2488.856

> <r_qp_QPlogBB>
    -0.133

> <r_qp_QPPMDCK>
  1325.498

> <r_qp_QPlogKp>
    -1.565

> <r_qp_IP(eV)>
     9.012

> <r_qp_EA(eV)>
     1.061

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.531

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.906

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
3

> <i_qp_#in56>
13

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
91.458072

$$$$
UB_MBA_005
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    1.2100    1.0600    0.4050 C   0  0  0  0  0  0
    0.1390    1.7300   -0.2000 C   0  0  0  0  0  0
    0.0020    2.8000   -0.0730 H   0  0  0  0  0  0
   -0.7720    0.9930   -0.9820 C   0  0  0  0  0  0
   -0.5800   -0.3800   -1.1360 C   0  0  0  0  0  0
    0.4800   -1.0920   -0.5570 C   0  0  0  0  0  0
    0.7580   -2.4440   -0.6380 O   0  0  0  0  0  0
   -0.0040   -3.1950   -1.5820 C   0  0  0  0  0  0
    0.5390   -4.5880   -1.6140 C   0  0  2  0  0  0
    0.8300   -4.9490   -0.6360 H   0  0  0  0  0  0
    1.3880   -4.8830   -2.7340 O   0  0  0  0  0  0
    0.1490   -5.6070   -2.6720 C   0  0  0  0  0  0
   -0.8110   -5.2660   -3.7690 C   0  0  0  0  0  0
   -0.7080   -4.2320   -4.1140 H   0  0  0  0  0  0
   -1.8400   -5.4080   -3.4250 H   0  0  0  0  0  0
   -0.6490   -5.9140   -4.6360 H   0  0  0  0  0  0
    0.3180   -7.0620   -2.3630 C   0  0  0  0  0  0
    0.6340   -7.6110   -3.2560 H   0  0  0  0  0  0
   -0.6300   -7.4870   -2.0150 H   0  0  0  0  0  0
    1.0680   -7.2310   -1.5840 H   0  0  0  0  0  0
    1.3580   -0.3170    0.2230 C   0  0  0  0  0  0
   -1.9420    1.3150   -1.7200 C   0  0  0  0  0  0
   -2.4010    2.2870   -1.8350 H   0  0  0  0  0  0
   -2.3910    0.1380   -2.2680 C   0  0  0  0  0  0
   -3.2300   -0.1230   -2.8970 H   0  0  0  0  0  0
   -1.5770   -0.8900   -1.9200 O   0  0  0  0  0  0
    2.4430   -0.9920    0.8400 O   0  0  0  0  0  0
    3.3780   -0.3240    1.6280 C   0  0  0  0  0  0
    4.3140   -0.9030    2.1620 O   0  0  0  0  0  0
    3.1880    1.1230    1.7920 C   0  0  0  0  0  0
    3.9210    1.6340    2.4050 H   0  0  0  0  0  0
    2.1760    1.7770    1.2230 C   0  0  0  0  0  0
    2.0590    2.8470    1.3600 H   0  0  0  0  0  0
   -1.0490   -3.2440   -1.2560 H   0  0  0  0  0  0
    0.0670   -2.7320   -2.5730 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 21  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 12  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 17  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  1  0  0  0
 17 20  1  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
M  END
> <s_m_entry_id>
1011

> <s_m_entry_name>
CamMedNP_druglike.1027

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   286.284

> <r_qp_dipole>
     9.435

> <r_qp_SASA>
   515.327

> <r_qp_FOSA>
   200.646

> <r_qp_FISA>
    71.981

> <r_qp_PISA>
   242.700

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   887.909

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.1002530

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8669510

> <r_qp_QPpolrz>
    29.772

> <r_qp_QPlogPC16>
     8.701

> <r_qp_QPlogPoct>
    13.898

> <r_qp_QPlogPw>
     8.102

> <r_qp_QPlogPo/w>
     2.074

> <r_qp_QPlogS>
    -2.484

> <r_qp_CIQPlogS>
    -3.135

> <r_qp_QPlogHERG>
    -4.842

> <r_qp_QPPCaco>
  2057.346

> <r_qp_QPlogBB>
    -0.256

> <r_qp_QPPMDCK>
  1078.942

> <r_qp_QPlogKp>
    -1.703

> <r_qp_IP(eV)>
     8.891

> <r_qp_EA(eV)>
     0.977

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.470

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.650

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
3

> <i_qp_#in56>
13

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
18.62692

$$$$
UB_MBA_005B-pragenin
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    0.9690    0.2110   -1.6990 C   0  0  0  0  0  0
    0.2440    1.1740   -0.9910 C   0  0  0  0  0  0
    0.4660    2.5300   -1.0760 O   0  0  0  0  0  0
    1.6960    2.9070   -0.4370 C   0  0  0  0  0  0
    2.0020    3.8550   -0.8920 H   0  0  0  0  0  0
    2.5000    2.1890   -0.6350 H   0  0  0  0  0  0
    1.4670    3.1360    1.0230 C   0  0  1  0  0  0
    0.5180    3.6140    1.2300 H   0  0  0  0  0  0
   -0.8290    0.6910   -0.2320 C   0  0  0  0  0  0
   -1.1340   -0.6700   -0.1400 C   0  0  0  0  0  0
   -0.3640   -1.6090   -0.8440 C   0  0  0  0  0  0
   -0.5850   -2.6720   -0.7890 H   0  0  0  0  0  0
    0.7030   -1.1550   -1.6450 C   0  0  0  0  0  0
   -1.6090    1.6400    0.4710 O   0  0  0  0  0  0
   -2.6800    1.2570    1.2750 C   0  0  0  0  0  0
   -3.3550    2.0700    1.8940 O   0  0  0  0  0  0
   -2.9730   -0.1810    1.3490 C   0  0  0  0  0  0
   -3.8110   -0.4670    1.9740 H   0  0  0  0  0  0
   -2.2540   -1.0880    0.6880 C   0  0  0  0  0  0
   -2.4910   -2.1450    0.7600 H   0  0  0  0  0  0
    1.8960    2.0640    1.8780 O   0  0  0  0  0  0
    2.5940    3.3100    2.0270 C   0  0  0  0  0  0
    4.0300    3.2570    1.6090 C   0  0  0  0  0  0
    4.2130    2.5170    0.8240 H   0  0  0  0  0  0
    4.6680    2.9920    2.4580 H   0  0  0  0  0  0
    4.3490    4.2350    1.2360 H   0  0  0  0  0  0
    2.3020    4.0140    3.3170 C   0  0  0  0  0  0
    2.5860    5.0680    3.2450 H   0  0  0  0  0  0
    2.8650    3.5600    4.1390 H   0  0  0  0  0  0
    1.2380    3.9680    3.5760 H   0  0  0  0  0  0
    1.6640   -1.7700   -2.4900 C   0  0  0  0  0  0
    1.7760   -2.8240   -2.7020 H   0  0  0  0  0  0
    2.4360   -0.7550   -3.0050 C   0  0  0  0  0  0
    3.2750   -0.7240   -3.6860 H   0  0  0  0  0  0
    2.0210    0.4490   -2.5340 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  9  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
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 31  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
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 27  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
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
M  END
> <s_m_entry_id>
1012

> <s_m_entry_name>
CamMedNP_druglike.1028

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   286.284

> <r_qp_dipole>
     6.495

> <r_qp_SASA>
   486.964

> <r_qp_FOSA>
   189.417

> <r_qp_FISA>
    62.307

> <r_qp_PISA>
   235.241

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   867.106

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0486450

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9030590

> <r_qp_QPpolrz>
    28.868

> <r_qp_QPlogPC16>
     8.584

> <r_qp_QPlogPoct>
    12.910

> <r_qp_QPlogPw>
     7.917

> <r_qp_QPlogPo/w>
     1.996

> <r_qp_QPlogS>
    -1.946

> <r_qp_CIQPlogS>
    -3.135

> <r_qp_QPlogHERG>
    -4.222

> <r_qp_QPPCaco>
  2541.218

> <r_qp_QPlogBB>
    -0.127

> <r_qp_QPPMDCK>
  1355.665

> <r_qp_QPlogKp>
    -1.551

> <r_qp_IP(eV)>
     9.050

> <r_qp_EA(eV)>
     0.997

> <i_qp_#metab>
2

> <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>
    69.135

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
3

> <i_qp_#in56>
13

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
91.120539

$$$$
LBS_UY_015
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
    1.4730    0.4570   -0.1840 C   0  0  0  0  0  0
    0.3610    1.1900   -0.6080 C   0  0  0  0  0  0
    0.4880    2.2120   -0.9580 H   0  0  0  0  0  0
   -0.9150    0.6270   -0.5770 C   0  0  0  0  0  0
   -1.0660   -0.6820   -0.1240 C   0  0  0  0  0  0
   -2.0410   -1.1570   -0.0650 H   0  0  0  0  0  0
    0.0540   -1.4250    0.2780 C   0  0  0  0  0  0
   -0.1780   -2.6890    0.7540 O   0  0  0  0  0  0
   -0.1810   -3.6340   -0.3180 C   0  0  0  0  0  0
   -0.2360   -4.6350    0.1180 H   0  0  0  0  0  0
    0.7350   -3.5740   -0.9170 H   0  0  0  0  0  0
   -1.0600   -3.4920   -0.9570 H   0  0  0  0  0  0
    1.3320   -0.8550    0.2670 C   0  0  0  0  0  0
    2.5430   -1.5740    0.7060 C   0  0  0  0  0  0
    2.5050   -2.7390    1.0830 O   0  0  0  0  0  0
    3.8270   -0.8230    0.6670 C   0  0  0  0  0  0
    5.1080   -1.4210    1.0840 C   0  0  0  0  0  0
    3.7890    0.4290    0.1970 C   0  0  0  0  0  0
    4.6590    1.0670    0.0960 H   0  0  0  0  0  0
    2.6800    1.1060   -0.2390 O   0  0  0  0  0  0
   -1.9180    1.4530   -1.0050 O   0  0  0  0  0  0
   -3.2410    0.9290   -0.9820 C   0  0  0  0  0  0
   -3.9140    1.7080   -1.3520 H   0  0  0  0  0  0
   -3.5480    0.6790    0.0380 H   0  0  0  0  0  0
   -3.3340    0.0640   -1.6470 H   0  0  0  0  0  0
    5.5260   -2.6490    0.5540 C   0  0  0  0  0  0
    4.9030   -3.1780   -0.1650 H   0  0  0  0  0  0
    6.7460   -3.2220    0.9380 C   0  0  0  0  0  0
    7.0200   -4.1740    0.4980 H   0  0  0  0  0  0
    7.5650   -2.5730    1.8620 C   0  0  0  0  0  0
    8.7750   -3.0190    2.3190 O   0  0  0  0  0  0
    9.2320   -4.2670    1.8140 C   0  0  0  0  0  0
   10.2010   -4.4800    2.2780 H   0  0  0  0  0  0
    9.3850   -4.2230    0.7300 H   0  0  0  0  0  0
    8.5480   -5.0780    2.0850 H   0  0  0  0  0  0
    7.1510   -1.3510    2.3980 C   0  0  0  0  0  0
    7.7810   -0.8410    3.1230 H   0  0  0  0  0  0
    5.9340   -0.7790    2.0160 C   0  0  0  0  0  0
    5.6390    0.1680    2.4630 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 13  2  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
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 17 26  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 20  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
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
M  END
> <s_m_entry_id>
1013

> <s_m_entry_name>
CamMedNP_druglike.1029

> <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>
1

> <r_qp_mol_MW>
   312.321

> <r_qp_dipole>
     4.079

> <r_qp_SASA>
   540.104

> <r_qp_FOSA>
   264.759

> <r_qp_FISA>
    26.237

> <r_qp_PISA>
   249.107

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   954.527

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0174340

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8680540

> <r_qp_QPpolrz>
    31.857

> <r_qp_QPlogPC16>
     9.075

> <r_qp_QPlogPoct>
    12.723

> <r_qp_QPlogPw>
     6.688

> <r_qp_QPlogPo/w>
     3.319

> <r_qp_QPlogS>
    -3.314

> <r_qp_CIQPlogS>
    -4.461

> <r_qp_QPlogHERG>
    -4.855

> <r_qp_QPPCaco>
  5585.901

> <r_qp_QPlogBB>
     0.090

> <r_qp_QPPMDCK>
  3175.918

> <r_qp_QPlogKp>
    -0.741

> <r_qp_IP(eV)>
     8.838

> <r_qp_EA(eV)>
     0.554

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.051

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.839

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
27.495325

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 41 43  0  0  1  0            999 V2000
    1.2600    0.5820   -0.0640 C   0  0  0  0  0  0
    0.0280    1.0580    0.4220 C   0  0  0  0  0  0
   -0.0640    2.0780    0.7920 H   0  0  0  0  0  0
   -1.1090    0.2540    0.4320 C   0  0  0  0  0  0
   -2.0330    0.6870    0.8010 H   0  0  0  0  0  0
   -1.0330   -1.0580   -0.0200 C   0  0  0  0  0  0
   -2.0990   -1.9200   -0.0720 O   0  0  0  0  0  0
   -3.3760   -1.4150    0.2930 C   0  0  0  0  0  0
   -4.1050   -2.2190    0.1560 H   0  0  0  0  0  0
   -3.6740   -0.5830   -0.3540 H   0  0  0  0  0  0
   -3.3980   -1.1240    1.3490 H   0  0  0  0  0  0
    0.2100   -1.5630   -0.4670 C   0  0  0  0  0  0
    0.2630   -2.8800   -0.8690 O   0  0  0  0  0  0
    0.2540   -3.7600    0.2600 C   0  0  0  0  0  0
    0.6370   -4.7290   -0.0730 H   0  0  0  0  0  0
   -0.7620   -3.9150    0.6320 H   0  0  0  0  0  0
    0.9050   -3.4010    1.0660 H   0  0  0  0  0  0
    1.3620   -0.7370   -0.5470 C   0  0  0  0  0  0
    2.6260   -1.1550   -1.0970 N   0  0  0  0  0  0
    2.7800   -2.4680   -1.7080 C   0  0  0  0  0  0
    2.0220   -2.6120   -2.4830 H   0  0  0  0  0  0
    2.7270   -3.2380   -0.9350 H   0  0  0  0  0  0
    3.7510   -2.5790   -2.2010 H   0  0  0  0  0  0
    3.7580   -0.3270   -1.0860 C   0  0  0  0  0  0
    4.8540   -0.6830   -1.5160 O   0  0  0  0  0  0
    3.6120    1.0440   -0.5320 C   0  0  0  0  0  0
    2.4340    1.4670   -0.0620 C   0  0  0  0  0  0
    4.7520    1.9320   -0.5090 C   0  0  0  0  0  0
    5.7040    1.5800   -0.8940 H   0  0  0  0  0  0
    4.6210    3.1690   -0.0190 C   0  0  0  0  0  0
    5.4790    3.8350   -0.0040 H   0  0  0  0  0  0
    3.3050    3.6780    0.5190 C   0  0  0  0  0  0
    2.8570    4.8990   -0.2920 C   0  0  0  0  0  0
    1.9020    5.2870    0.0820 H   0  0  0  0  0  0
    2.6910    4.6320   -1.3420 H   0  0  0  0  0  0
    3.5950    5.7090   -0.2560 H   0  0  0  0  0  0
    3.4680    4.0620    1.9930 C   0  0  0  0  0  0
    3.7440    3.1890    2.5970 H   0  0  0  0  0  0
    2.5240    4.4350    2.4060 H   0  0  0  0  0  0
    4.2340    4.8340    2.1350 H   0  0  0  0  0  0
    2.2200    2.7270    0.4610 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 27  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 18  2  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
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 41  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 41  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
M  END
> <s_m_entry_id>
1014

> <s_m_entry_name>
CamMedNP_druglike.1030

> <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>
   301.341

> <r_qp_dipole>
     6.079

> <r_qp_SASA>
   547.148

> <r_qp_FOSA>
   368.531

> <r_qp_FISA>
    44.593

> <r_qp_PISA>
   134.025

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   968.435

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0381600

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8651810

> <r_qp_QPpolrz>
    32.599

> <r_qp_QPlogPC16>
     8.514

> <r_qp_QPlogPoct>
    13.503

> <r_qp_QPlogPw>
     6.981

> <r_qp_QPlogPo/w>
     2.885

> <r_qp_QPlogS>
    -3.656

> <r_qp_CIQPlogS>
    -3.812

> <r_qp_QPlogHERG>
    -4.353

> <r_qp_QPPCaco>
  3741.334

> <r_qp_QPlogBB>
     0.046

> <r_qp_QPPMDCK>
  2059.320

> <r_qp_QPlogKp>
    -1.677

> <r_qp_IP(eV)>
     8.614

> <r_qp_EA(eV)>
     0.755

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.060

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.782

> <i_qp_#NandO>
5

> <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>
22

> <r_qp_Jm>
1.952998

$$$$
ZTF_UY_088
                    3D
 Structure written by MMmdl.
 34 37  0  0  1  0            999 V2000
    1.0210    0.5260   -0.1310 C   0  0  0  0  0  0
   -0.2300    1.1410   -0.0670 C   0  0  0  0  0  0
   -0.3030    2.2250   -0.1010 H   0  0  0  0  0  0
   -1.3920    0.3700    0.0410 C   0  0  0  0  0  0
   -2.5530    1.0930    0.0960 O   0  0  0  0  0  0
   -3.7660    0.3590    0.2130 C   0  0  0  0  0  0
   -4.5900    1.0790    0.2460 H   0  0  0  0  0  0
   -3.7900   -0.2180    1.1430 H   0  0  0  0  0  0
   -3.9220   -0.2860   -0.6580 H   0  0  0  0  0  0
   -1.2900   -1.0230    0.0840 C   0  0  0  0  0  0
   -2.1650   -1.6600    0.1680 H   0  0  0  0  0  0
   -0.0350   -1.6390    0.0210 C   0  0  0  0  0  0
    0.0350   -2.7240    0.0560 H   0  0  0  0  0  0
    1.1180   -0.8590   -0.0870 C   0  0  0  0  0  0
    2.4450   -1.4850   -0.1530 C   0  0  0  0  0  0
    2.5600   -2.7040   -0.1140 O   0  0  0  0  0  0
    3.6130   -0.5720   -0.2630 C   0  0  0  0  0  0
    4.9980   -1.0690   -0.3580 C   0  0  0  0  0  0
    3.3540    0.7420   -0.3020 C   0  0  0  0  0  0
    4.1140    1.5090   -0.4000 H   0  0  0  0  0  0
    2.1180    1.3410   -0.2370 O   0  0  0  0  0  0
    5.3310   -2.0600   -1.3110 C   0  0  0  0  0  0
    4.5650   -2.4620   -1.9730 H   0  0  0  0  0  0
    6.6370   -2.5490   -1.4230 C   0  0  0  0  0  0
    6.8900   -3.3100   -2.1520 H   0  0  0  0  0  0
    7.5890   -2.0340   -0.5720 C   0  0  0  0  0  0
    7.2780   -1.0740    0.3610 C   0  0  0  0  0  0
    5.9990   -0.5730    0.4950 C   0  0  0  0  0  0
    5.7880    0.1760    1.2520 H   0  0  0  0  0  0
    8.9010   -2.3880   -0.5360 O   0  0  0  0  0  0
    9.3820   -1.5430    0.5300 C   0  0  0  0  0  0
   10.1800   -0.9020    0.1370 H   0  0  0  0  0  0
    9.7980   -2.1780    1.3210 H   0  0  0  0  0  0
    8.3570   -0.7040    1.1030 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 14  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 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  2  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 18 22  2  0  0  0
 18 28  1  0  0  0
 19 20  1  0  0  0
 19 21  1  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
 26 30  1  0  0  0
 27 28  2  0  0  0
 27 34  1  0  0  0
 28 29  1  0  0  0
 30 31  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>
1015

> <s_m_entry_name>
CamMedNP_druglike.1031

> <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>
   296.279

> <r_qp_dipole>
     3.589

> <r_qp_SASA>
   476.753

> <r_qp_FOSA>
   163.462

> <r_qp_FISA>
    38.153

> <r_qp_PISA>
   275.139

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   844.788

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0152450

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9065040

> <r_qp_QPpolrz>
    28.998

> <r_qp_QPlogPC16>
     8.505

> <r_qp_QPlogPoct>
    11.938

> <r_qp_QPlogPw>
     7.235

> <r_qp_QPlogPo/w>
     2.551

> <r_qp_QPlogS>
    -2.439

> <r_qp_CIQPlogS>
    -4.236

> <r_qp_QPlogHERG>
    -4.357

> <r_qp_QPPCaco>
  4306.218

> <r_qp_QPlogBB>
     0.133

> <r_qp_QPPMDCK>
  2397.357

> <r_qp_QPlogKp>
    -1.061

> <r_qp_IP(eV)>
     8.854

> <r_qp_EA(eV)>
     0.601

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.285

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.977

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
93.609859

$$$$
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>
1016

> <s_m_entry_name>
CamMedNP_druglike.1032

> <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

$$$$
JFA_UY_131
                    3D
 Structure written by MMmdl.
 46 47  0  0  1  0            999 V2000
    1.7780    0.4470   -0.8230 C   0  0  0  0  0  0
    0.7330    1.1060   -1.4960 C   0  0  0  0  0  0
    0.7440    2.1880   -1.6120 H   0  0  0  0  0  0
   -0.3390    0.4040   -2.0440 C   0  0  0  0  0  0
   -1.0990    0.9710   -2.5710 H   0  0  0  0  0  0
   -0.4080   -0.9760   -1.9010 C   0  0  0  0  0  0
   -1.4050   -1.7590   -2.4270 O   0  0  0  0  0  0
    0.6010   -1.6420   -1.1680 C   0  0  0  0  0  0
    0.4740   -3.0030   -0.9890 O   0  0  0  0  0  0
   -0.5170   -3.2980    0.0000 C   0  0  0  0  0  0
   -0.3390   -4.3190    0.3520 H   0  0  0  0  0  0
   -1.5230   -3.2660   -0.4270 H   0  0  0  0  0  0
   -0.4480   -2.6280    0.8650 H   0  0  0  0  0  0
   -2.3930   -1.1240   -3.2280 C   0  0  0  0  0  0
   -3.0770   -1.8990   -3.5900 H   0  0  0  0  0  0
   -1.9450   -0.6410   -4.1020 H   0  0  0  0  0  0
   -2.9800   -0.4130   -2.6380 H   0  0  0  0  0  0
    1.7290   -0.9500   -0.6540 C   0  0  0  0  0  0
    2.8130   -1.5760    0.0540 N   0  0  0  0  0  0
    2.9050   -3.0250    0.1550 C   0  0  0  0  0  0
    2.8140   -3.4790   -0.8360 H   0  0  0  0  0  0
    2.1420   -3.3920    0.8460 H   0  0  0  0  0  0
    3.8750   -3.3430    0.5510 H   0  0  0  0  0  0
    3.8220   -0.8360    0.6830 C   0  0  0  0  0  0
    3.8700    0.6320    0.4460 C   0  0  0  0  0  0
    2.9210    1.2140   -0.2990 C   0  0  0  0  0  0
    2.9020    2.5840   -0.5100 O   0  0  0  0  0  0
    3.5590    2.9390   -1.7290 C   0  0  0  0  0  0
    3.4390    4.0170   -1.8700 H   0  0  0  0  0  0
    3.1160    2.4310   -2.5920 H   0  0  0  0  0  0
    4.6280    2.7210   -1.6760 H   0  0  0  0  0  0
    4.6650   -1.3540    1.4140 O   0  0  0  0  0  0
    6.3190    1.1910    0.4110 C   0  0  0  0  0  0
    6.3450    1.5920   -0.6010 H   0  0  0  0  0  0
    7.4400    0.6070    0.8780 C   0  0  0  0  0  0
    8.6700    0.5120    0.0130 C   0  0  0  0  0  0
    8.9470   -0.5370   -0.1390 H   0  0  0  0  0  0
    9.5100    1.0280    0.4890 H   0  0  0  0  0  0
    8.5210    0.9610   -0.9750 H   0  0  0  0  0  0
    7.6020   -0.0070    2.2420 C   0  0  0  0  0  0
    6.7110    0.0660    2.8670 H   0  0  0  0  0  0
    8.4180    0.4880    2.7810 H   0  0  0  0  0  0
    7.8480   -1.0700    2.1480 H   0  0  0  0  0  0
    5.0000    1.3820    1.1160 C   0  0  0  0  0  0
    4.7930    2.4590    1.1300 H   0  0  0  0  0  0
    5.0410    1.1020    2.1730 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 26  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
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 18  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
 14 17  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 24  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
 24 32  2  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 33 44  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
M  END
> <s_m_entry_id>
1017

> <s_m_entry_name>
CamMedNP_druglike.1033

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   317.384

> <r_qp_dipole>
     5.502

> <r_qp_SASA>
   581.207

> <r_qp_FOSA>
   476.893

> <r_qp_FISA>
    24.534

> <r_qp_PISA>
    79.781

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1044.819

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0289710

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8567640

> <r_qp_QPpolrz>
    33.211

> <r_qp_QPlogPC16>
     8.687

> <r_qp_QPlogPoct>
    13.300

> <r_qp_QPlogPw>
     5.896

> <r_qp_QPlogPo/w>
     3.478

> <r_qp_QPlogS>
    -3.668

> <r_qp_CIQPlogS>
    -3.977

> <r_qp_QPlogHERG>
    -4.230

> <r_qp_QPPCaco>
  5797.540

> <r_qp_QPlogBB>
     0.039

> <r_qp_QPPMDCK>
  3306.177

> <r_qp_QPlogKp>
    -1.211

> <r_qp_IP(eV)>
     8.755

> <r_qp_EA(eV)>
     0.668

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.034

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.157

> <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>
23

> <r_qp_Jm>
4.195989

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 27 30  0  0  1  0            999 V2000
    1.5570    0.6650   -0.1070 C   0  0  0  0  0  0
    0.3710    1.4300   -0.1720 C   0  0  0  0  0  0
    0.3840    2.5090   -0.0530 H   0  0  0  0  0  0
   -0.8190    0.7780   -0.3940 C   0  0  0  0  0  0
   -2.0450    1.3560   -0.4840 O   0  0  0  0  0  0
   -0.8660   -0.5810   -0.5510 C   0  0  0  0  0  0
   -2.1300   -1.0360   -0.7600 O   0  0  0  0  0  0
   -2.8750    0.1990   -0.7180 C   0  0  0  0  0  0
   -3.3960    0.3280   -1.6740 H   0  0  0  0  0  0
   -3.6200    0.1330    0.0830 H   0  0  0  0  0  0
    0.2730   -1.3570   -0.4970 C   0  0  0  0  0  0
    0.2060   -2.4320   -0.6280 H   0  0  0  0  0  0
    1.5040   -0.7530   -0.2770 C   0  0  0  0  0  0
    2.5740   -1.5550   -0.2440 N   0  0  0  0  0  0
    3.7390   -0.9220   -0.0540 C   0  0  0  0  0  0
    3.9550    0.4340    0.1280 C   0  0  0  0  0  0
    2.8180    1.2550    0.1290 C   0  0  0  0  0  0
    2.9240    2.6230    0.2660 O   0  0  0  0  0  0
    3.0960    2.9700    1.6400 C   0  0  0  0  0  0
    3.0310    4.0590    1.7200 H   0  0  0  0  0  0
    4.0820    2.6640    2.0050 H   0  0  0  0  0  0
    2.3070    2.5370    2.2660 H   0  0  0  0  0  0
    4.9160   -1.6020   -0.0260 O   0  0  0  0  0  0
    5.8950   -0.6780    0.1640 C   0  0  0  0  0  0
    6.9020   -1.0690    0.2040 H   0  0  0  0  0  0
    5.3590    0.5870    0.2610 C   0  0  0  0  0  0
    5.9120    1.5040    0.4080 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 13  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
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 16 17  2  0  0  0
 16 26  1  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  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>
1018

> <s_m_entry_name>
CamMedNP_druglike.1034

> <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>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   243.218

> <r_qp_dipole>
     3.472

> <r_qp_SASA>
   375.567

> <r_qp_FOSA>
   150.140

> <r_qp_FISA>
    21.044

> <r_qp_PISA>
   204.383

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   662.990

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0181790

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9790730

> <r_qp_QPpolrz>
    21.689

> <r_qp_QPlogPC16>
     6.772

> <r_qp_QPlogPoct>
     8.823

> <r_qp_QPlogPw>
     5.629

> <r_qp_QPlogPo/w>
     1.888

> <r_qp_QPlogS>
    -1.208

> <r_qp_CIQPlogS>
    -3.393

> <r_qp_QPlogHERG>
    -2.845

> <r_qp_QPPCaco>
  6256.582

> <r_qp_QPlogBB>
     0.357

> <r_qp_QPPMDCK>
  3590.014

> <r_qp_QPlogKp>
    -1.091

> <r_qp_IP(eV)>
     8.636

> <r_qp_EA(eV)>
     1.330

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.503

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.404

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
18

> <r_qp_Jm>
1221.064607

$$$$
JDW_UD_001
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.2480    0.8730    0.1120 C   0  0  0  0  0  0
    0.0050    1.5460    0.1680 C   0  0  0  0  0  0
    0.0100    2.6290    0.0890 H   0  0  0  0  0  0
   -1.1970    0.8510    0.3320 C   0  0  0  0  0  0
   -2.4240    1.4460    0.4400 O   0  0  0  0  0  0
   -2.4790    2.8670    0.4320 C   0  0  0  0  0  0
   -3.5260    3.1600    0.5560 H   0  0  0  0  0  0
   -2.1340    3.2690   -0.5260 H   0  0  0  0  0  0
   -1.9150    3.2900    1.2690 H   0  0  0  0  0  0
   -1.1460   -0.5450    0.4150 C   0  0  0  0  0  0
   -2.2260   -1.3730    0.5880 O   0  0  0  0  0  0
   -3.3300   -1.0990   -0.2710 C   0  0  0  0  0  0
   -3.8500   -2.0450   -0.4530 H   0  0  0  0  0  0
   -3.0210   -0.7000   -1.2440 H   0  0  0  0  0  0
   -4.0370   -0.4260    0.2220 H   0  0  0  0  0  0
    0.0870   -1.2080    0.3920 C   0  0  0  0  0  0
    0.1020   -2.2920    0.4900 H   0  0  0  0  0  0
    1.2880   -0.5350    0.2380 C   0  0  0  0  0  0
    2.4080   -1.2680    0.2210 N   0  0  0  0  0  0
    3.5350   -0.5570    0.0910 C   0  0  0  0  0  0
    3.6640    0.8150   -0.0460 C   0  0  0  0  0  0
    2.4740    1.5550   -0.0640 C   0  0  0  0  0  0
    2.4870    2.9300   -0.1580 O   0  0  0  0  0  0
    2.6970    3.3310   -1.5140 C   0  0  0  0  0  0
    2.5490    4.4140   -1.5680 H   0  0  0  0  0  0
    1.9760    2.8560   -2.1890 H   0  0  0  0  0  0
    3.7200    3.1140   -1.8360 H   0  0  0  0  0  0
    4.7550   -1.1560    0.0860 O   0  0  0  0  0  0
    5.6750   -0.1630   -0.0440 C   0  0  0  0  0  0
    6.7070   -0.4860   -0.0590 H   0  0  0  0  0  0
    5.0580    1.0650   -0.1250 C   0  0  0  0  0  0
    5.5520    2.0220   -0.2260 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  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 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  2  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 21 22  2  0  0  0
 21 31  1  0  0  0
 22 23  1  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
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
1019

> <s_m_entry_name>
CamMedNP_druglike.1035

> <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>
   259.261

> <r_qp_dipole>
     5.688

> <r_qp_SASA>
   448.618

> <r_qp_FOSA>
   253.874

> <r_qp_FISA>
    21.127

> <r_qp_PISA>
   173.617

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   784.084

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0412640

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9166360

> <r_qp_QPpolrz>
    24.957

> <r_qp_QPlogPC16>
     7.158

> <r_qp_QPlogPoct>
    10.066

> <r_qp_QPlogPw>
     5.155

> <r_qp_QPlogPo/w>
     2.641

> <r_qp_QPlogS>
    -2.267

> <r_qp_CIQPlogS>
    -3.619

> <r_qp_QPlogHERG>
    -3.709

> <r_qp_QPPCaco>
  6245.248

> <r_qp_QPlogBB>
     0.215

> <r_qp_QPPMDCK>
  3582.985

> <r_qp_QPlogKp>
    -1.009

> <r_qp_IP(eV)>
     8.505

> <r_qp_EA(eV)>
     1.253

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.236

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    43.464

> <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>
19

> <r_qp_Jm>
137.365702

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.6880    0.7520   -0.2110 C   0  0  0  0  0  0
    0.5600    1.5980   -0.3330 C   0  0  0  0  0  0
    0.6940    2.6560   -0.1260 H   0  0  0  0  0  0
   -0.6890    1.1020   -0.7180 C   0  0  0  0  0  0
   -1.8030    1.8750   -0.8990 O   0  0  0  0  0  0
   -1.6750    3.2800   -0.7280 C   0  0  0  0  0  0
   -2.6500    3.7310   -0.9390 H   0  0  0  0  0  0
   -0.9540    3.7020   -1.4360 H   0  0  0  0  0  0
   -1.4110    3.5290    0.3050 H   0  0  0  0  0  0
   -0.8080   -0.2710   -0.9600 C   0  0  0  0  0  0
   -1.9530   -0.9140   -1.3560 O   0  0  0  0  0  0
   -3.1160   -0.5730   -0.6050 C   0  0  0  0  0  0
   -3.7740   -1.4480   -0.5990 H   0  0  0  0  0  0
   -3.6580    0.2410   -1.0940 H   0  0  0  0  0  0
   -2.8890   -0.3230    0.4380 H   0  0  0  0  0  0
    0.3160   -1.1020   -0.8700 C   0  0  0  0  0  0
    0.2030   -2.1620   -1.0940 H   0  0  0  0  0  0
    1.5620   -0.6270   -0.4980 C   0  0  0  0  0  0
    2.5670   -1.5110   -0.4370 N   0  0  0  0  0  0
    3.7480   -0.9840   -0.0910 C   0  0  0  0  0  0
    4.0340    0.3340    0.2220 C   0  0  0  0  0  0
    2.9570    1.2300    0.1870 C   0  0  0  0  0  0
    3.1350    2.5730    0.4460 O   0  0  0  0  0  0
    3.2110    2.8000    1.8540 C   0  0  0  0  0  0
    3.1980    3.8810    2.0190 H   0  0  0  0  0  0
    4.1440    2.4060    2.2680 H   0  0  0  0  0  0
    2.3500    2.3680    2.3770 H   0  0  0  0  0  0
    4.8690   -1.7490   -0.0130 O   0  0  0  0  0  0
    5.8840   -0.9160    0.3410 C   0  0  0  0  0  0
    6.8540   -1.3820    0.4390 H   0  0  0  0  0  0
    5.4260    0.3730    0.4940 C   0  0  0  0  0  0
    6.0200    1.2340    0.7660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  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 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  2  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 21 22  2  0  0  0
 21 31  1  0  0  0
 22 23  1  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
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
1020

> <s_m_entry_name>
CamMedNP_druglike.1036

> <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>
   259.261

> <r_qp_dipole>
     5.685

> <r_qp_SASA>
   448.311

> <r_qp_FOSA>
   253.798

> <r_qp_FISA>
    21.152

> <r_qp_PISA>
   173.360

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   783.822

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0412280

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9170590

> <r_qp_QPpolrz>
    24.944

> <r_qp_QPlogPC16>
     7.157

> <r_qp_QPlogPoct>
    10.062

> <r_qp_QPlogPw>
     5.153

> <r_qp_QPlogPo/w>
     2.639

> <r_qp_QPlogS>
    -2.261

> <r_qp_CIQPlogS>
    -3.619

> <r_qp_QPlogHERG>
    -3.701

> <r_qp_QPPCaco>
  6241.830

> <r_qp_QPlogBB>
     0.215

> <r_qp_QPPMDCK>
  3580.866

> <r_qp_QPlogKp>
    -1.011

> <r_qp_IP(eV)>
     8.507

> <r_qp_EA(eV)>
     1.255

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.237

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    43.479

> <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>
19

> <r_qp_Jm>
138.781907

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.6640    0.7160   -0.0950 C   0  0  0  0  0  0
    0.5100    1.5200   -0.1980 C   0  0  0  0  0  0
    0.5860    2.6020   -0.0890 H   0  0  0  0  0  0
   -0.7470    0.9650   -0.4350 C   0  0  0  0  0  0
   -1.5970    1.6360   -0.4980 H   0  0  0  0  0  0
   -0.8760   -0.4110   -0.5800 C   0  0  0  0  0  0
   -2.0560   -1.0700   -0.8060 O   0  0  0  0  0  0
   -3.2460   -0.2930   -0.8330 C   0  0  0  0  0  0
   -4.0870   -0.9750   -0.9920 H   0  0  0  0  0  0
   -3.2340    0.4180   -1.6660 H   0  0  0  0  0  0
   -3.4080    0.2180    0.1220 H   0  0  0  0  0  0
    0.2800   -1.2110   -0.5030 C   0  0  0  0  0  0
    0.1290   -2.5830   -0.6140 O   0  0  0  0  0  0
    0.3170   -2.9870   -1.9700 C   0  0  0  0  0  0
    0.1640   -4.0690   -2.0200 H   0  0  0  0  0  0
    1.3340   -2.7740   -2.3150 H   0  0  0  0  0  0
   -0.4150   -2.5120   -2.6330 H   0  0  0  0  0  0
    1.5570   -0.6880   -0.2500 C   0  0  0  0  0  0
    2.6130   -1.5220   -0.1730 N   0  0  0  0  0  0
    3.7920   -0.9280    0.0390 C   0  0  0  0  0  0
    4.0480    0.4200    0.2080 C   0  0  0  0  0  0
    2.9370    1.2720    0.1680 C   0  0  0  0  0  0
    3.0800    2.6380    0.2910 O   0  0  0  0  0  0
    3.2420    2.9970    1.6640 C   0  0  0  0  0  0
    3.1950    4.0880    1.7320 H   0  0  0  0  0  0
    4.2170    2.6770    2.0440 H   0  0  0  0  0  0
    2.4380    2.5850    2.2840 H   0  0  0  0  0  0
    4.9450   -1.6460    0.1060 O   0  0  0  0  0  0
    5.9490   -0.7520    0.3100 C   0  0  0  0  0  0
    6.9410   -1.1760    0.3820 H   0  0  0  0  0  0
    5.4520    0.5300    0.3760 C   0  0  0  0  0  0
    6.0300    1.4320    0.5250 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  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 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 18  2  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
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 21 22  2  0  0  0
 21 31  1  0  0  0
 22 23  1  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
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
1021

> <s_m_entry_name>
CamMedNP_druglike.1037

> <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>
   259.261

> <r_qp_dipole>
     4.915

> <r_qp_SASA>
   445.164

> <r_qp_FOSA>
   254.458

> <r_qp_FISA>
    10.603

> <r_qp_PISA>
   180.103

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   778.913

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0310160

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9196830

> <r_qp_QPpolrz>
    24.812

> <r_qp_QPlogPC16>
     7.103

> <r_qp_QPlogPoct>
     9.839

> <r_qp_QPlogPw>
     5.120

> <r_qp_QPlogPo/w>
     2.688

> <r_qp_QPlogS>
    -2.201

> <r_qp_CIQPlogS>
    -3.619

> <r_qp_QPlogHERG>
    -3.691

> <r_qp_QPPCaco>
  7858.761

> <r_qp_QPlogBB>
     0.299

> <r_qp_QPPMDCK>
  4593.268

> <r_qp_QPlogKp>
    -0.792

> <r_qp_IP(eV)>
     8.386

> <r_qp_EA(eV)>
     1.272

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.251

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    43.492

> <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>
19

> <r_qp_Jm>
263.121002

$$$$
JFA_UY_036
                    3D
 Structure written by MMmdl.
 59 66  0  0  1  0            999 V2000
    1.0270    0.7640   -0.0730 C   0  0  2  0  0  0
    0.7020    0.3650    1.3910 C   0  0  0  0  0  0
   -0.3070   -0.0470    1.5010 H   0  0  0  0  0  0
    0.7620    1.2440    2.0460 H   0  0  0  0  0  0
    1.3710   -0.3740    1.8200 H   0  0  0  0  0  0
   -0.0570    1.8180   -0.3590 C   0  0  0  0  0  0
    0.1020    3.0300   -0.3330 O   0  0  0  0  0  0
   -1.4500    1.3000   -0.5230 C   0  0  0  0  0  0
   -2.2550    1.9550   -0.2130 H   0  0  0  0  0  0
   -1.6610    0.0680   -1.0060 C   0  0  0  0  0  0
   -2.6840   -0.2920   -1.0990 H   0  0  0  0  0  0
   -0.5660   -0.7760   -1.5920 C   0  0  2  0  0  0
   -0.6990   -0.6480   -3.1340 C   0  0  0  0  0  0
   -0.6260    0.3970   -3.4600 H   0  0  0  0  0  0
   -1.6640   -1.0370   -3.4810 H   0  0  0  0  0  0
    0.0860   -1.2080   -3.6570 H   0  0  0  0  0  0
   -0.5100   -2.2750   -1.2690 C   0  0  0  0  0  0
   -0.8030   -2.4920   -0.2340 H   0  0  0  0  0  0
   -1.1100   -2.8980   -1.9400 H   0  0  0  0  0  0
    0.8280   -0.3120   -1.1510 C   0  0  2  0  0  0
    1.2840    0.0900   -2.0660 H   0  0  0  0  0  0
    1.5740   -1.5690   -0.7400 C   0  0  0  0  0  0
    0.8940   -2.6130   -1.4400 O   0  0  0  0  0  0
    3.0600   -1.3350   -1.0470 C   0  0  0  0  0  0
    3.6480   -1.9560   -1.7060 H   0  0  0  0  0  0
    3.6290   -0.0600   -0.2710 C   0  0  2  0  0  0
    4.0190   -0.4530    1.1840 C   0  0  0  0  0  0
    4.8630   -1.1510    1.2080 H   0  0  0  0  0  0
    3.2140   -0.9410    1.7270 H   0  0  0  0  0  0
    4.3150    0.4230    1.7720 H   0  0  0  0  0  0
    2.5420    1.1390   -0.2140 C   0  0  2  0  0  0
    2.9520    2.2310    0.6300 O   0  0  0  0  0  0
    4.9020    0.4310   -1.0150 C   0  0  2  0  0  0
    6.0590    0.5270   -0.1340 O   0  0  0  0  0  0
    4.8410    1.5540   -2.0550 C   0  0  1  0  0  0
    3.9760    1.1700   -3.2730 C   0  0  0  0  0  0
    3.9650    1.9670   -4.0240 H   0  0  0  0  0  0
    2.9330    1.0020   -3.0050 H   0  0  0  0  0  0
    4.3350    0.2530   -3.7520 H   0  0  0  0  0  0
    4.2900    2.8010   -1.3590 C   0  0  0  0  0  0
    4.2110    3.6300   -2.0720 H   0  0  0  0  0  0
    4.9690    3.1390   -0.5650 H   0  0  0  0  0  0
    2.9420    2.5230   -0.7690 C   0  0  1  0  0  0
    2.2020    3.2150   -1.1390 H   0  0  0  0  0  0
    6.3560    1.7140   -2.4820 C   0  0  2  0  0  0
    6.8720    2.2900   -1.6980 H   0  0  0  0  0  0
    6.6190    2.4290   -3.7710 C   0  0  0  0  0  0
    6.9140    0.2650   -2.4050 C   0  0  0  0  0  0
    7.9940    0.2630   -2.2310 H   0  0  0  0  0  0
    6.7090   -0.3120   -3.3130 H   0  0  0  0  0  0
    6.1660   -0.3420   -1.2540 C   0  0  2  0  0  0
    6.2500   -1.4040   -1.1120 H   0  0  0  0  0  0
    6.7890    1.9010   -5.0360 C   0  0  0  0  0  0
    6.7800    0.8960   -5.4350 H   0  0  0  0  0  0
    7.0030    2.8790   -5.9500 O   0  0  0  0  0  0
    6.9790    4.0560   -5.2780 C   0  0  0  0  0  0
    7.1370    4.9420   -5.8770 H   0  0  0  0  0  0
    6.7520    3.8390   -3.9400 C   0  0  0  0  0  0
    6.6850    4.6020   -3.1780 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  6  7  2  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 17  1  0  0  0
 12 20  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  1  0  0  0
 17 23  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
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 33  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 43  1  0  0  0
 32 43  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 51  1  0  0  0
 34 51  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 45  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 43 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 47 53  2  0  0  0
 47 58  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
 56 58  2  0  0  0
 58 59  1  0  0  0
M  END
> <s_m_entry_id>
1022

> <s_m_entry_name>
CamMedNP_druglike.1038

> <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>
1

> <r_qp_mol_MW>
   420.504

> <r_qp_dipole>
     6.139

> <r_qp_SASA>
   540.607

> <r_qp_FOSA>
   310.496

> <r_qp_FISA>
    30.668

> <r_qp_PISA>
   199.443

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1146.622

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0328710

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9800100

> <r_qp_QPpolrz>
    41.639

> <r_qp_QPlogPC16>
    11.016

> <r_qp_QPlogPoct>
    18.196

> <r_qp_QPlogPw>
     9.727

> <r_qp_QPlogPo/w>
     3.266

> <r_qp_QPlogS>
    -2.666

> <r_qp_CIQPlogS>
    -4.997

> <r_qp_QPlogHERG>
    -2.807

> <r_qp_QPPCaco>
  5070.776

> <r_qp_QPlogBB>
     0.351

> <r_qp_QPPMDCK>
  2860.566

> <r_qp_QPlogKp>
    -1.382

> <r_qp_IP(eV)>
     8.881

> <r_qp_EA(eV)>
     0.856

> <i_qp_#metab>
3

> <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>
    61.932

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
26

> <i_qp_#in34>
6

> <i_qp_#in56>
20

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
31

> <r_qp_Jm>
37.673809

$$$$
JW_UY_004E
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
    1.3150    0.6700   -0.2200 C   0  0  0  0  0  0
    0.1430    1.4350   -0.1520 C   0  0  0  0  0  0
    0.1820    2.5190   -0.2410 H   0  0  0  0  0  0
   -1.0870    0.8150    0.0440 C   0  0  0  0  0  0
   -1.9680    1.4460    0.1080 H   0  0  0  0  0  0
   -1.1600   -0.5740    0.1440 C   0  0  0  0  0  0
   -2.3250   -1.2700    0.3580 O   0  0  0  0  0  0
   -3.5170   -0.5220    0.5530 C   0  0  0  0  0  0
   -4.3280   -1.2310    0.7430 H   0  0  0  0  0  0
   -3.7780    0.0460   -0.3460 H   0  0  0  0  0  0
   -3.4370    0.1330    1.4270 H   0  0  0  0  0  0
    0.0210   -1.3490    0.0310 C   0  0  0  0  0  0
   -0.0980   -2.7220    0.0960 O   0  0  0  0  0  0
   -0.5930   -3.2460   -1.1400 C   0  0  0  0  0  0
   -0.3840   -4.3200   -1.1510 H   0  0  0  0  0  0
   -0.0920   -2.7970   -2.0050 H   0  0  0  0  0  0
   -1.6770   -3.1170   -1.2200 H   0  0  0  0  0  0
    1.3000   -0.7540   -0.1000 C   0  0  0  0  0  0
    2.5320   -1.4630   -0.1190 N   0  0  0  0  0  0
    2.6090   -2.8990    0.1150 C   0  0  0  0  0  0
    3.6390   -3.2560    0.2320 H   0  0  0  0  0  0
    2.1880   -3.4550   -0.7280 H   0  0  0  0  0  0
    2.1000   -3.1770    1.0450 H   0  0  0  0  0  0
    3.6710   -0.7660   -0.3480 C   0  0  0  0  0  0
    3.7780    0.5910   -0.5060 C   0  0  0  0  0  0
    2.5990    1.4070   -0.4300 C   0  0  0  0  0  0
    2.6260    2.6280   -0.5360 O   0  0  0  0  0  0
    4.8890   -1.3570   -0.4480 O   0  0  0  0  0  0
    5.7830   -0.3530   -0.6720 C   0  0  0  0  0  0
    6.8130   -0.6640   -0.7760 H   0  0  0  0  0  0
    5.1470    0.8690   -0.7150 C   0  0  0  0  0  0
    5.6090    1.8320   -0.8760 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 26  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 18  2  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
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
M  END
> <s_m_entry_id>
1023

> <s_m_entry_name>
CamMedNP_druglike.1039

> <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>
   259.261

> <r_qp_dipole>
     3.984

> <r_qp_SASA>
   458.249

> <r_qp_FOSA>
   222.944

> <r_qp_FISA>
    50.223

> <r_qp_PISA>
   185.083

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   793.597

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0200050

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9046150

> <r_qp_QPpolrz>
    26.089

> <r_qp_QPlogPC16>
     7.447

> <r_qp_QPlogPoct>
    10.745

> <r_qp_QPlogPw>
     6.414

> <r_qp_QPlogPo/w>
     2.150

> <r_qp_QPlogS>
    -2.219

> <r_qp_CIQPlogS>
    -3.271

> <r_qp_QPlogHERG>
    -3.958

> <r_qp_QPPCaco>
  3308.568

> <r_qp_QPlogBB>
     0.034

> <r_qp_QPPMDCK>
  1803.098

> <r_qp_QPlogKp>
    -1.601

> <r_qp_IP(eV)>
     8.167

> <r_qp_EA(eV)>
     0.381

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.367

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.618

> <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>
19

> <r_qp_Jm>
39.213163

$$$$
BNG_UY_038_1
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
    0.8170    0.6480   -0.2180 C   0  0  0  0  0  0
   -0.5590    0.8030    0.3280 C   0  0  0  0  0  0
   -1.2390    1.8160    0.2340 O   0  0  0  0  0  0
   -0.9860   -0.4180    1.0840 C   0  0  0  0  0  0
   -2.0240   -0.6730    0.8520 H   0  0  0  0  0  0
   -0.8810   -0.2210    2.1560 H   0  0  0  0  0  0
    0.0210   -1.4660    0.6080 C   0  0  1  0  0  0
   -0.6480   -2.4150   -0.3930 C   0  0  0  0  0  0
   -1.5340   -2.8800    0.0540 H   0  0  0  0  0  0
    0.0170   -3.2280   -0.6960 H   0  0  0  0  0  0
   -0.9660   -1.8880   -1.2990 H   0  0  0  0  0  0
    0.3830   -2.0400    1.4680 H   0  0  0  0  0  0
    1.1390   -0.6440   -0.0030 C   0  0  0  0  0  0
    2.4900   -1.2600   -0.2800 C   0  0  2  0  0  0
    3.0980   -1.1760    0.6320 H   0  0  0  0  0  0
    3.2080   -0.6900   -1.5020 C   0  0  2  0  0  0
    2.5030   -0.5890   -2.3410 H   0  0  0  0  0  0
    4.0790   -1.8610   -1.8390 C   0  0  0  0  0  0
    5.2780   -1.9190   -2.4210 C   0  0  0  0  0  0
    5.7840   -2.8690   -2.5750 H   0  0  0  0  0  0
    5.7920   -1.0280   -2.7650 H   0  0  0  0  0  0
    3.9190    0.6510   -1.2610 C   0  0  1  0  0  0
    4.1050    1.2680   -2.5600 O   0  0  0  0  0  0
    4.8970    0.4680   -0.7960 H   0  0  0  0  0  0
    3.1370    1.6300   -0.3660 C   0  0  0  0  0  0
    3.5920    2.6270   -0.4360 H   0  0  0  0  0  0
    3.2510    1.3360    0.6870 H   0  0  0  0  0  0
    1.6600    1.7250   -0.6920 C   0  0  0  0  0  0
    1.1740    2.7920   -1.3470 C   0  0  0  0  0  0
    1.8220    3.5970   -1.6780 H   0  0  0  0  0  0
    0.1190    2.8960   -1.5830 H   0  0  0  0  0  0
    5.1790    2.0870   -2.7090 C   0  0  0  0  0  0
    5.1450    2.7810   -4.0170 C   0  0  0  0  0  0
    5.6520    4.1950   -3.9650 C   0  0  0  0  0  0
    5.5480    4.7070   -4.9270 H   0  0  0  0  0  0
    6.7130    4.2130   -3.6940 H   0  0  0  0  0  0
    5.0930    4.7740   -3.2220 H   0  0  0  0  0  0
    4.7090    2.2320   -5.1630 C   0  0  0  0  0  0
    4.7060    2.8550   -6.0570 H   0  0  0  0  0  0
    4.2490    0.8320   -5.4150 C   0  0  0  0  0  0
    3.1560    0.7890   -5.4330 H   0  0  0  0  0  0
    4.6260    0.1190   -4.6790 H   0  0  0  0  0  0
    4.6170    0.4990   -6.3910 H   0  0  0  0  0  0
    6.0220    2.3140   -1.8530 O   0  0  0  0  0  0
    3.3980   -3.0700   -1.3480 C   0  0  0  0  0  0
    2.3650   -2.6620   -0.5600 O   0  0  0  0  0  0
    3.6840   -4.2260   -1.6100 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1 13  2  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  4  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 12  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 46  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 22  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 23 32  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 32 33  1  0  0  0
 32 44  2  0  0  0
 33 34  1  0  0  0
 33 38  2  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
M  END
> <s_m_entry_id>
1024

> <s_m_entry_name>
CamMedNP_druglike.1040

> <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>
   342.391

> <r_qp_dipole>
     2.431

> <r_qp_SASA>
   581.266

> <r_qp_FOSA>
   393.637

> <r_qp_FISA>
   126.802

> <r_qp_PISA>
    60.827

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.041

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.0054300

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8801430

> <r_qp_QPpolrz>
    36.044

> <r_qp_QPlogPC16>
     9.745

> <r_qp_QPlogPoct>
    15.550

> <r_qp_QPlogPw>
     8.627

> <r_qp_QPlogPo/w>
     2.178

> <r_qp_QPlogS>
    -3.079

> <r_qp_CIQPlogS>
    -3.308

> <r_qp_QPlogHERG>
    -3.761

> <r_qp_QPPCaco>
   621.489

> <r_qp_QPlogBB>
    -0.709

> <r_qp_QPPMDCK>
   295.853

> <r_qp_QPlogKp>
    -3.354

> <r_qp_IP(eV)>
     9.635

> <r_qp_EA(eV)>
     0.707

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.223

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.696

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.555

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.126404

$$$$
JTM_UY_XX07
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.0580    0.4410    0.5850 C   0  0  0  0  0  0
    2.2010    1.1120    0.9250 O   0  0  0  0  0  0
    3.4210    0.3850    0.8580 C   0  0  0  0  0  0
    4.2290    1.0600    1.1580 H   0  0  0  0  0  0
    3.6280    0.0530   -0.1660 H   0  0  0  0  0  0
    3.4170   -0.4600    1.5550 H   0  0  0  0  0  0
   -0.1100    1.2060    0.6680 C   0  0  0  0  0  0
   -0.0400    2.2450    0.9860 H   0  0  0  0  0  0
   -1.3520    0.6460    0.3490 C   0  0  0  0  0  0
   -1.4240   -0.6990   -0.0600 C   0  0  0  0  0  0
   -0.2560   -1.4630   -0.1440 C   0  0  0  0  0  0
   -0.2960   -2.5040   -0.4590 H   0  0  0  0  0  0
    0.9810   -0.8930    0.1780 C   0  0  0  0  0  0
    1.8650   -1.5190    0.1000 H   0  0  0  0  0  0
   -2.5690    1.5010    0.4540 C   0  0  0  0  0  0
   -2.4960    2.6700    0.8100 O   0  0  0  0  0  0
   -3.8160    0.8620    0.1100 C   0  0  0  0  0  0
   -3.8520   -0.4530   -0.2850 C   0  0  0  0  0  0
   -2.7270   -1.3330   -0.4090 C   0  0  0  0  0  0
   -2.7750   -2.5040   -0.7640 O   0  0  0  0  0  0
   -5.1540    1.3160    0.0820 C   0  0  0  0  0  0
   -5.5240    2.3030    0.3300 H   0  0  0  0  0  0
   -5.9240    0.2420   -0.3330 C   0  0  0  0  0  0
   -5.1210   -0.8460   -0.5580 O   0  0  0  0  0  0
   -7.3500    0.1240   -0.5420 C   0  0  0  0  0  0
   -7.8600   -1.2190   -1.0040 C   0  0  0  0  0  0
   -8.9460   -1.1760   -1.1240 H   0  0  0  0  0  0
   -7.6230   -1.9850   -0.2600 H   0  0  0  0  0  0
   -7.4140   -1.4770   -1.9680 H   0  0  0  0  0  0
   -8.1300    1.0580   -0.3600 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 13  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  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 19  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 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  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  2  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>
1025

> <s_m_entry_name>
CamMedNP_druglike.1041

> <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>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     5.726

> <r_qp_SASA>
   498.549

> <r_qp_FOSA>
   185.291

> <r_qp_FISA>
   157.053

> <r_qp_PISA>
   156.204

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   831.663

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0394210

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8578720

> <r_qp_QPpolrz>
    27.337

> <r_qp_QPlogPC16>
     8.082

> <r_qp_QPlogPoct>
    13.298

> <r_qp_QPlogPw>
     9.750

> <r_qp_QPlogPo/w>
     0.286

> <r_qp_QPlogS>
    -1.543

> <r_qp_CIQPlogS>
    -2.228

> <r_qp_QPlogHERG>
    -4.577

> <r_qp_QPPCaco>
   321.043

> <r_qp_QPlogBB>
    -0.980

> <r_qp_QPPMDCK>
   144.878

> <r_qp_QPlogKp>
    -3.672

> <r_qp_IP(eV)>
     9.765

> <r_qp_EA(eV)>
     1.828

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.992

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    73.483

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.629

> <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>
20

> <r_qp_Jm>
1.64832

$$$$
JTM_UY_XX08
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    1.0390    0.5690    0.6380 C   0  0  0  0  0  0
    2.1210    1.3220    1.0030 O   0  0  0  0  0  0
    3.3930    0.6870    0.9660 C   0  0  0  0  0  0
    4.1420    1.4190    1.2830 H   0  0  0  0  0  0
    3.6470    0.3700   -0.0510 H   0  0  0  0  0  0
    3.4350   -0.1550    1.6660 H   0  0  0  0  0  0
   -0.1830    1.2460    0.6940 C   0  0  0  0  0  0
   -0.1960    2.2880    1.0100 H   0  0  0  0  0  0
   -1.3710    0.5950    0.3470 C   0  0  0  0  0  0
   -1.3380   -0.7520   -0.0610 C   0  0  0  0  0  0
   -0.1150   -1.4270   -0.1150 C   0  0  0  0  0  0
   -0.0700   -2.4690   -0.4280 H   0  0  0  0  0  0
    1.0690   -0.7680    0.2340 C   0  0  0  0  0  0
    1.9980   -1.3280    0.1780 H   0  0  0  0  0  0
   -2.6550    1.3500    0.4180 C   0  0  0  0  0  0
   -2.6670    2.5220    0.7740 O   0  0  0  0  0  0
   -3.8030    0.5790    0.0400 C   0  0  0  0  0  0
   -3.8040   -0.7340   -0.3610 C   0  0  0  0  0  0
   -2.5770   -1.4880   -0.4400 C   0  0  0  0  0  0
   -2.5390   -2.6600   -0.7940 O   0  0  0  0  0  0
   -5.0590    1.0870    0.0400 O   0  0  0  0  0  0
   -5.8960    0.0800   -0.3720 C   0  0  0  0  0  0
   -5.1530   -1.0620   -0.6290 C   0  0  0  0  0  0
   -5.5320   -2.0180   -0.9680 H   0  0  0  0  0  0
   -7.3120    0.3690   -0.4590 C   0  0  0  0  0  0
   -8.2030   -0.7620   -0.9150 C   0  0  0  0  0  0
   -9.2430   -0.4220   -0.9390 H   0  0  0  0  0  0
   -8.1310   -1.6020   -0.2180 H   0  0  0  0  0  0
   -7.9210   -1.0800   -1.9220 H   0  0  0  0  0  0
   -7.8030    1.4640   -0.1850 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 13  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  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 19  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 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 25 26  1  0  0  0
 25 30  2  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>
1026

> <s_m_entry_name>
CamMedNP_druglike.1042

> <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>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   270.241

> <r_qp_dipole>
     6.310

> <r_qp_SASA>
   487.662

> <r_qp_FOSA>
   175.936

> <r_qp_FISA>
   163.726

> <r_qp_PISA>
   148.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   822.094

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.250

> <r_qp_dip^2/V>
   0.0484330

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8702820

> <r_qp_QPpolrz>
    26.875

> <r_qp_QPlogPC16>
     8.044

> <r_qp_QPlogPoct>
    13.314

> <r_qp_QPlogPw>
     9.713

> <r_qp_QPlogPo/w>
     0.168

> <r_qp_QPlogS>
    -1.337

> <r_qp_CIQPlogS>
    -2.228

> <r_qp_QPlogHERG>
    -4.337

> <r_qp_QPPCaco>
   277.513

> <r_qp_QPlogBB>
    -0.998

> <r_qp_QPPMDCK>
   123.767

> <r_qp_QPlogKp>
    -3.824

> <r_qp_IP(eV)>
     9.730

> <r_qp_EA(eV)>
     1.785

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -1.020

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    71.658

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.711

> <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>
20

> <r_qp_Jm>
1.868324

$$$$
UB_AYI_005
                    3D
 Structure written by MMmdl.
 49 54  0  0  1  0            999 V2000
    0.6910    0.1540   -0.0360 C   0  0  0  0  0  0
   -0.6020    0.6040    0.2160 C   0  0  0  0  0  0
   -0.7790    1.5590    0.7010 H   0  0  0  0  0  0
   -1.6840   -0.1880   -0.1780 C   0  0  0  0  0  0
   -2.6980    0.1540    0.0080 H   0  0  0  0  0  0
   -1.4720   -1.4190   -0.8130 C   0  0  0  0  0  0
   -2.3220   -2.0240   -1.1170 H   0  0  0  0  0  0
   -0.0210   -2.8200   -1.5660 H   0  0  0  0  0  0
   -0.1750   -1.8710   -1.0660 C   0  0  0  0  0  0
    0.8870   -1.0750   -0.6680 C   0  0  0  0  0  0
    2.2480   -1.3020   -0.8520 N   0  0  0  0  0  0
    3.0260   -0.1940   -0.2670 C   0  0  2  0  0  0
    3.6040   -0.6600    0.5420 H   0  0  0  0  0  0
    2.0150    0.8340    0.3220 C   0  0  1  0  0  0
    3.2750    1.7510    2.4400 C   0  0  0  0  0  0
    4.5180    1.0840    2.0800 N   0  0  0  0  0  0
    5.0650    0.2870    3.1750 C   0  0  0  0  0  0
    5.9150   -0.3120    2.8300 H   0  0  0  0  0  0
    4.3180   -0.4210    3.5510 H   0  0  0  0  0  0
    5.3980    0.9150    4.0090 H   0  0  0  0  0  0
    5.5230    1.9390    1.4520 C   0  0  0  0  0  0
    5.2730    3.0050    1.4940 H   0  0  0  0  0  0
    6.4820    1.8740    1.9850 H   0  0  0  0  0  0
    3.1670    1.8320    3.5290 H   0  0  0  0  0  0
    3.2290    2.7840    2.0800 H   0  0  0  0  0  0
    2.0410   -0.0240    2.3340 H   0  0  0  0  0  0
    1.1800    1.4940    2.2270 H   0  0  0  0  0  0
    2.8560   -2.3610   -1.4960 C   0  0  0  0  0  0
    2.3240   -3.3960   -1.8770 O   0  0  0  0  0  0
    4.3030   -2.1480   -1.7510 C   0  0  0  0  0  0
    4.8780   -3.0300   -2.0070 H   0  0  0  0  0  0
    6.2190   -0.8600   -1.9660 O   0  0  0  0  0  0
    4.5920    1.6480   -1.0110 C   0  0  1  0  0  0
    5.0870    2.0320   -1.9160 H   0  0  0  0  0  0
    7.6410    0.6960    0.3240 H   0  0  0  0  0  0
    6.9920    0.3170   -1.7590 C   0  0  0  0  0  0
    8.0430    0.0300   -1.8890 H   0  0  0  0  0  0
    6.8300    0.8740   -0.3760 C   0  0  0  0  0  0
    6.7940    1.0460   -2.5520 H   0  0  0  0  0  0
    5.7020    1.5000    0.0190 C   0  0  0  0  0  0
    4.8590   -0.9240   -1.7230 C   0  0  0  0  0  0
    3.9790    0.2900   -1.3800 C   0  0  1  0  0  0
    3.3870    0.4750   -2.2920 H   0  0  0  0  0  0
    3.5100    2.7090   -0.7700 C   0  0  0  0  0  0
    3.8450    3.4960   -0.0900 H   0  0  0  0  0  0
    2.1500    2.2130   -0.3170 C   0  0  0  0  0  0
    2.0790    0.9720    1.8720 C   0  0  0  0  0  0
    3.3180    3.2050   -1.7330 H   0  0  0  0  0  0
    1.1920    2.9910   -0.3850 O   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  9  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 42  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 25  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 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
 21 23  1  0  0  0
 21 40  1  0  0  0
 26 47  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 41  2  0  0  0
 32 36  1  0  0  0
 32 41  1  0  0  0
 33 34  1  0  0  0
 33 40  1  0  0  0
 33 42  1  0  0  0
 33 44  1  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 38 40  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 48  1  0  0  0
 46 49  2  0  0  0
M  END
> <s_m_entry_id>
1027

> <s_m_entry_name>
CamMedNP_druglike.1043

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <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>
   362.427

> <r_qp_dipole>
     7.793

> <r_qp_SASA>
   511.356

> <r_qp_FOSA>
   246.666

> <r_qp_FISA>
    76.973

> <r_qp_PISA>
   187.717

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1009.857

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.750

> <r_qp_dip^2/V>
   0.0601330

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9519510

> <r_qp_QPpolrz>
    36.053

> <r_qp_QPlogPC16>
     9.954

> <r_qp_QPlogPoct>
    16.946

> <r_qp_QPlogPw>
    10.384

> <r_qp_QPlogPo/w>
     1.269

> <r_qp_QPlogS>
    -0.630

> <r_qp_CIQPlogS>
    -2.503

> <r_qp_QPlogHERG>
    -3.931

> <r_qp_QPPCaco>
   460.113

> <r_qp_QPlogBB>
     0.396

> <r_qp_QPPMDCK>
   236.497

> <r_qp_QPlogKp>
    -4.339

> <r_qp_IP(eV)>
     8.500

> <r_qp_EA(eV)>
     0.084

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.524

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.037

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.440

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
24

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
3.888472

$$$$
AN_UY_017_1
                    3D
 Structure written by MMmdl.
 42 46  0  0  1  0            999 V2000
    1.2110    0.4750   -0.4970 C   0  0  0  0  0  0
    0.0280    1.1950   -0.4760 C   0  0  0  0  0  0
   -1.2360    0.6260   -0.3120 C   0  0  0  0  0  0
   -1.3000   -0.7820   -0.1720 C   0  0  0  0  0  0
   -0.1050   -1.5450   -0.1700 C   0  0  0  0  0  0
    1.1500   -0.9210   -0.3410 C   0  0  0  0  0  0
   -2.3320    1.4460   -0.3340 O   0  0  0  0  0  0
   -3.5680    0.9440    0.2030 C   0  0  0  0  0  0
   -4.6760    1.5960   -0.6340 C   0  0  0  0  0  0
   -4.5930    2.6890   -0.6070 H   0  0  0  0  0  0
   -5.6750    1.3200   -0.2790 H   0  0  0  0  0  0
   -4.5920    1.3070   -1.6880 H   0  0  0  0  0  0
   -3.6820    1.4100    1.6590 C   0  0  0  0  0  0
   -2.8760    0.9900    2.2730 H   0  0  0  0  0  0
   -4.6390    1.1210    2.1070 H   0  0  0  0  0  0
   -3.5830    2.5000    1.7280 H   0  0  0  0  0  0
   -3.6960   -0.5520    0.1200 C   0  0  0  0  0  0
   -4.6860   -0.9890    0.2300 H   0  0  0  0  0  0
   -2.6470   -1.3560   -0.0720 C   0  0  0  0  0  0
   -2.8060   -2.4250   -0.1410 H   0  0  0  0  0  0
    2.2470    1.4310   -0.6860 C   0  0  0  0  0  0
    3.3090    1.2430   -0.7560 H   0  0  0  0  0  0
    1.6330    2.6580   -0.7660 C   0  0  0  0  0  0
    1.9910    3.6680   -0.9050 H   0  0  0  0  0  0
    0.2880    2.5260   -0.6400 O   0  0  0  0  0  0
   -0.0740   -3.0130    0.0280 C   0  0  0  0  0  0
   -1.0580   -3.6900    0.2890 O   0  0  0  0  0  0
    1.2240   -3.6930   -0.0800 C   0  0  0  0  0  0
    1.2170   -4.7700    0.0320 H   0  0  0  0  0  0
    2.3300   -2.9760   -0.2740 C   0  0  0  0  0  0
    3.6600   -3.6040   -0.3640 C   0  0  0  0  0  0
    2.3430   -1.6010   -0.3690 O   0  0  0  0  0  0
    3.8750   -4.7620   -1.1280 C   0  0  0  0  0  0
    3.0600   -5.2240   -1.6800 H   0  0  0  0  0  0
    5.1460   -5.3380   -1.2090 C   0  0  0  0  0  0
    5.2990   -6.2350   -1.8040 H   0  0  0  0  0  0
    6.2180   -4.7610   -0.5320 C   0  0  0  0  0  0
    7.2060   -5.2100   -0.5950 H   0  0  0  0  0  0
    6.0240   -3.6070    0.2230 C   0  0  0  0  0  0
    6.8600   -3.1540    0.7490 H   0  0  0  0  0  0
    4.7540   -3.0300    0.3040 C   0  0  0  0  0  0
    4.6250   -2.1300    0.9020 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 17  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  1  0  0  0
 13 16  1  0  0  0
 17 18  1  0  0  0
 17 19  2  0  0  0
 19 20  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
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 31 33  2  0  0  0
 31 41  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
1028

> <s_m_entry_name>
CamMedNP_druglike.1044

> <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>
   344.366

> <r_qp_dipole>
     3.722

> <r_qp_SASA>
   592.175

> <r_qp_FOSA>
   151.009

> <r_qp_FISA>
    44.086

> <r_qp_PISA>
   397.080

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1051.580

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0131710

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8445190

> <r_qp_QPpolrz>
    39.722

> <r_qp_QPlogPC16>
    11.094

> <r_qp_QPlogPoct>
    15.292

> <r_qp_QPlogPw>
     7.839

> <r_qp_QPlogPo/w>
     4.489

> <r_qp_QPlogS>
    -5.475

> <r_qp_CIQPlogS>
    -5.961

> <r_qp_QPlogHERG>
    -5.942

> <r_qp_QPPCaco>
  3782.962

> <r_qp_QPlogBB>
     0.151

> <r_qp_QPPMDCK>
  2084.098

> <r_qp_QPlogKp>
    -0.933

> <r_qp_IP(eV)>
     8.428

> <r_qp_EA(eV)>
     0.863

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.620

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
23

> <i_qp_#in34>
0

> <i_qp_#in56>
23

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.134395

$$$$
AN_UY_140_1
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.1240    0.4490    0.4490 C   0  0  2  0  0  0
    1.0380    0.4640    2.0000 C   0  0  0  0  0  0
    1.8830   -0.0340    2.4780 H   0  0  0  0  0  0
    0.1260   -0.0210    2.3560 H   0  0  0  0  0  0
    0.9980    1.4840    2.3970 H   0  0  0  0  0  0
   -0.1090    1.2530   -0.0900 C   0  0  0  0  0  0
    0.1910    2.0220   -0.8130 H   0  0  0  0  0  0
   -0.5740    1.8170    0.7300 H   0  0  0  0  0  0
   -1.1880    0.4040   -0.7550 C   0  0  0  0  0  0
   -0.8890    0.1530   -1.7800 H   0  0  0  0  0  0
   -2.1080    0.9940   -0.8360 H   0  0  0  0  0  0
   -1.4580   -0.8590    0.0430 C   0  0  0  0  0  0
   -2.3440   -1.3620   -0.3620 H   0  0  0  0  0  0
   -1.7240   -0.5730    1.0680 H   0  0  0  0  0  0
   -0.2440   -1.8210    0.0460 C   0  0  0  0  0  0
   -0.3680   -2.7650   -1.1800 C   0  0  0  0  0  0
   -0.3770   -2.2040   -2.1210 H   0  0  0  0  0  0
   -1.2940   -3.3500   -1.1400 H   0  0  0  0  0  0
    0.4660   -3.4740   -1.2230 H   0  0  0  0  0  0
   -0.3560   -2.7240    1.2940 C   0  0  0  0  0  0
    0.3500   -3.5610    1.2570 H   0  0  0  0  0  0
   -1.3580   -3.1630    1.3680 H   0  0  0  0  0  0
   -0.1760   -2.1730    2.2200 H   0  0  0  0  0  0
    1.1180   -1.0330   -0.0790 C   0  0  2  0  0  0
    1.2840   -0.9270   -1.1640 H   0  0  0  0  0  0
    2.3460   -1.8310    0.4410 C   0  0  0  0  0  0
    2.5180   -2.6840   -0.2280 H   0  0  0  0  0  0
    2.1580   -2.2560    1.4330 H   0  0  0  0  0  0
    3.6370   -1.0130    0.5470 C   0  0  0  0  0  0
    4.4920   -1.6620    0.3180 H   0  0  0  0  0  0
    3.7970   -0.6800    1.5790 H   0  0  0  0  0  0
    3.5890    0.1870   -0.3470 C   0  0  0  0  0  0
    4.4220    0.2990   -1.3950 C   0  0  0  0  0  0
    5.1910   -0.4420   -1.5930 H   0  0  0  0  0  0
    4.3570    1.1310   -2.0890 H   0  0  0  0  0  0
    1.9470    2.9860    0.9350 H   0  0  0  0  0  0
    2.4540    1.1720   -0.0910 C   0  0  2  0  0  0
    2.1940    1.5580   -1.0870 H   0  0  0  0  0  0
    2.8610    2.3980    0.7760 C   0  0  0  0  0  0
    3.9000    3.3880    0.1940 C   0  0  2  0  0  0
    3.7680    4.3500    0.7110 H   0  0  0  0  0  0
    3.6750    3.5880   -1.2160 O   0  0  0  0  0  0
    5.3520    3.0460    0.3840 C   0  0  0  0  0  0
    3.1830    2.0760    1.7740 H   0  0  0  0  0  0
    5.9160    2.1180    1.1590 C   0  0  0  0  0  0
    5.4600    1.3940    1.8120 H   0  0  0  0  0  0
    7.3650    2.2320    0.9860 C   0  0  0  0  0  0
    8.1900    1.5270    1.5410 O   0  0  0  0  0  0
    7.6320    3.2510    0.1230 O   0  0  0  0  0  0
    6.4000    3.8240   -0.3180 C   0  0  0  0  0  0
    6.3380    3.7240   -1.4060 H   0  0  0  0  0  0
    6.3820    4.8830   -0.0420 H   0  0  0  0  0  0
    2.6660    4.4360   -1.5580 C   0  0  0  0  0  0
    2.5490    4.5080   -3.0490 C   0  0  0  0  0  0
    1.7470    5.2020   -3.3170 H   0  0  0  0  0  0
    2.3040    3.5200   -3.4490 H   0  0  0  0  0  0
    3.4850    4.8760   -3.4780 H   0  0  0  0  0  0
    1.9500    5.0470   -0.7790 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 37  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 42 53  1  0  0  0
 43 45  2  0  0  0
 43 50  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 47 48  2  0  0  0
 47 49  1  0  0  0
 49 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 53 54  1  0  0  0
 53 58  2  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
1029

> <s_m_entry_name>
CamMedNP_druglike.1045

> <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>
   360.492

> <r_qp_dipole>
     5.624

> <r_qp_SASA>
   586.701

> <r_qp_FOSA>
   457.013

> <r_qp_FISA>
   103.242

> <r_qp_PISA>
    26.445

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1156.760

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0273430

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9083300

> <r_qp_QPpolrz>
    37.824

> <r_qp_QPlogPC16>
    10.040

> <r_qp_QPlogPoct>
    15.309

> <r_qp_QPlogPw>
     6.056

> <r_qp_QPlogPo/w>
     3.723

> <r_qp_QPlogS>
    -4.066

> <r_qp_CIQPlogS>
    -4.661

> <r_qp_QPlogHERG>
    -3.141

> <r_qp_QPPCaco>
  1039.565

> <r_qp_QPlogBB>
    -0.512

> <r_qp_QPPMDCK>
   515.899

> <r_qp_QPlogKp>
    -2.945

> <r_qp_IP(eV)>
     9.927

> <r_qp_EA(eV)>
     0.561

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.469

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.125

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.035144

$$$$
LBS_UY_259_1
                    3D
 Structure written by MMmdl.
 62 64  0  0  1  0            999 V2000
    1.2810    0.4480   -0.6710 C   0  0  1  0  0  0
    1.3390    0.1480   -2.1890 C   0  0  0  0  0  0
    2.3280   -0.1680   -2.5220 H   0  0  0  0  0  0
    1.1130    1.0390   -2.7800 H   0  0  0  0  0  0
    0.6370   -0.6280   -2.5000 H   0  0  0  0  0  0
   -0.1110    1.1660   -0.3240 C   0  0  1  0  0  0
   -0.3760    2.5550   -0.9800 C   0  0  0  0  0  0
    0.4470    3.6950   -0.4330 C   0  0  0  0  0  0
    0.4110    3.7640    0.6550 H   0  0  0  0  0  0
    1.1620    4.6290   -1.0850 C   0  0  0  0  0  0
    1.8880    5.7340   -0.3470 C   0  0  0  0  0  0
    1.5300    5.7880    0.6900 H   0  0  0  0  0  0
    1.6210    6.7020   -0.7830 H   0  0  0  0  0  0
   -1.4020    2.8600   -0.7440 H   0  0  0  0  0  0
   -0.3500    2.4790   -2.0670 H   0  0  0  0  0  0
   -0.0980    1.3560    0.7600 H   0  0  0  0  0  0
   -1.2690    0.1700   -0.5270 C   0  0  2  0  0  0
   -1.7250    0.0340   -1.8820 O   0  0  0  0  0  0
   -2.6760    0.5680   -0.9550 C   0  0  0  0  0  0
   -3.5080   -0.0700   -0.6760 H   0  0  0  0  0  0
   -2.9680    1.6000   -1.0810 H   0  0  0  0  0  0
   -1.1430   -1.1280    0.2190 C   0  0  0  0  0  0
   -1.9490   -1.8210   -0.0520 H   0  0  0  0  0  0
   -1.2550   -0.9270    1.2920 H   0  0  0  0  0  0
    0.1950   -1.8100   -0.0370 C   0  0  0  0  0  0
    0.2280   -2.1880   -1.0630 H   0  0  0  0  0  0
    0.2440   -2.6880    0.6150 H   0  0  0  0  0  0
    1.3730   -0.8510    0.2360 C   0  0  1  0  0  0
    1.2120   -0.4800    1.2630 H   0  0  0  0  0  0
    2.7690   -1.5720    0.3140 C   0  0  0  0  0  0
    3.1260   -2.4020   -0.9330 C   0  0  0  0  0  0
    3.3000   -1.7950   -1.8200 H   0  0  0  0  0  0
    2.3480   -3.1340   -1.1710 H   0  0  0  0  0  0
    4.0520   -2.9670   -0.7680 H   0  0  0  0  0  0
    2.7840   -2.5620    1.5110 C   0  0  0  0  0  0
    2.4550   -2.0760    2.4370 H   0  0  0  0  0  0
    3.7940   -2.9500    1.6870 H   0  0  0  0  0  0
    2.1380   -3.4290    1.3380 H   0  0  0  0  0  0
    3.8740   -0.5280    0.5990 C   0  0  0  0  0  0
    4.8640   -0.9970    0.5460 H   0  0  0  0  0  0
    3.7680   -0.1560    1.6270 H   0  0  0  0  0  0
    3.8420    0.6680   -0.3370 C   0  0  0  0  0  0
    4.1130    0.3660   -1.3540 H   0  0  0  0  0  0
    4.6100    1.3860   -0.0230 H   0  0  0  0  0  0
    2.4830    1.3650   -0.3210 C   0  0  0  0  0  0
    2.5470    2.1930   -1.0310 H   0  0  0  0  0  0
    2.3350    1.7990    0.6760 H   0  0  0  0  0  0
    1.2750    4.6760   -2.5610 C   0  0  0  0  0  0
    1.4220    5.6840   -2.9810 H   0  0  0  0  0  0
    1.2370    3.6960   -3.2970 O   0  0  0  0  0  0
    3.4160    5.5320   -0.3230 C   0  0  0  0  0  0
    3.9760    6.4060    0.6630 O   0  0  0  0  0  0
    5.2930    6.0190    1.0340 C   0  0  0  0  0  0
    5.6680    6.7410    1.7640 H   0  0  0  0  0  0
    5.9620    6.0210    0.1690 H   0  0  0  0  0  0
    5.2830    5.0290    1.5000 H   0  0  0  0  0  0
    3.6120    4.4960   -0.0140 H   0  0  0  0  0  0
    4.0090    5.6920   -1.6150 O   0  0  0  0  0  0
    4.0780    7.0330   -2.0820 C   0  0  0  0  0  0
    4.5610    7.0220   -3.0630 H   0  0  0  0  0  0
    4.6830    7.6540   -1.4160 H   0  0  0  0  0  0
    3.0830    7.4680   -2.2030 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  1 45  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 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 51  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 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
 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
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 51 52  1  0  0  0
 51 57  1  0  0  0
 51 58  1  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 58 59  1  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
M  END
> <s_m_entry_id>
1030

> <s_m_entry_name>
CamMedNP_druglike.1046

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
3

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   364.524

> <r_qp_dipole>
     5.541

> <r_qp_SASA>
   635.120

> <r_qp_FOSA>
   593.261

> <r_qp_FISA>
    39.089

> <r_qp_PISA>
     2.770

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1220.480

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0251560

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8696200

> <r_qp_QPpolrz>
    38.221

> <r_qp_QPlogPC16>
     9.874

> <r_qp_QPlogPoct>
    16.154

> <r_qp_QPlogPw>
     7.277

> <r_qp_QPlogPo/w>
     3.386

> <r_qp_QPlogS>
    -3.238

> <r_qp_CIQPlogS>
    -3.209

> <r_qp_QPlogHERG>
    -3.655

> <r_qp_QPPCaco>
  4219.116

> <r_qp_QPlogBB>
    -0.203

> <r_qp_QPPMDCK>
  2344.987

> <r_qp_QPlogKp>
    -1.558

> <r_qp_IP(eV)>
    10.055

> <r_qp_EA(eV)>
     0.086

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.116

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.855

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
3

> <i_qp_#in56>
9

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
5.823214

$$$$
PTA_UDS_070_1
                    3D
 Structure written by MMmdl.
 55 56  0  0  1  0            999 V2000
    1.1970    0.3720    0.9050 C   0  0  0  0  0  0
    2.0020    1.0430    1.1980 H   0  0  0  0  0  0
    0.1430    0.1460    1.7920 C   0  0  0  0  0  0
    0.1680    0.6650    2.7450 H   0  0  0  0  0  0
   -0.8910   -0.7340    1.4560 C   0  0  0  0  0  0
   -1.9480   -1.0290    2.2790 O   0  0  0  0  0  0
   -1.9390   -0.4860    3.5930 C   0  0  0  0  0  0
   -2.8220   -0.8660    4.1160 H   0  0  0  0  0  0
   -2.0120    0.6060    3.5680 H   0  0  0  0  0  0
   -1.0560   -0.8140    4.1510 H   0  0  0  0  0  0
   -0.8890   -1.3700    0.1950 C   0  0  0  0  0  0
    0.1650   -1.1010   -0.7080 C   0  0  0  0  0  0
    1.2270   -0.2700   -0.3360 C   0  0  0  0  0  0
    2.4160   -0.0290   -1.1870 C   0  0  0  0  0  0
    2.9800   -1.1780   -1.9990 C   0  0  0  0  0  0
    4.4880   -1.0250   -2.2040 C   0  0  0  0  0  0
    5.0500   -2.1840   -2.9900 C   0  0  0  0  0  0
    4.9990   -0.9510   -1.2350 H   0  0  0  0  0  0
    4.7140   -0.0870   -2.7280 H   0  0  0  0  0  0
    2.4750   -1.1960   -2.9700 H   0  0  0  0  0  0
    2.7780   -2.1230   -1.4820 H   0  0  0  0  0  0
    2.9170    1.0920   -1.1910 O   0  0  0  0  0  0
    5.5280   -3.3250   -2.3340 C   0  0  0  0  0  0
    5.5210   -3.3740   -1.2470 H   0  0  0  0  0  0
    6.0090   -4.4180   -3.0620 C   0  0  0  0  0  0
    6.3650   -5.2810   -2.5080 H   0  0  0  0  0  0
    6.0160   -4.3840   -4.4560 C   0  0  0  0  0  0
    6.4490   -5.3840   -5.2850 O   0  0  0  0  0  0
    6.9610   -6.5560   -4.6640 C   0  0  0  0  0  0
    7.2710   -7.2450   -5.4560 H   0  0  0  0  0  0
    6.1890   -7.0580   -4.0720 H   0  0  0  0  0  0
    7.8430   -6.3300   -4.0560 H   0  0  0  0  0  0
    5.5410   -3.2460   -5.1140 C   0  0  0  0  0  0
    5.5410   -3.2120   -6.2000 H   0  0  0  0  0  0
    5.0590   -2.1540   -4.3890 C   0  0  0  0  0  0
    4.6860   -1.2840   -4.9240 H   0  0  0  0  0  0
   -1.9710   -2.3760   -0.1590 C   0  0  0  0  0  0
   -2.1910   -2.3300   -1.2320 H   0  0  0  0  0  0
   -2.9190   -2.0910    0.3060 H   0  0  0  0  0  0
   -1.5600   -3.7860    0.1730 C   0  0  0  0  0  0
   -0.7450   -4.1600   -0.4470 H   0  0  0  0  0  0
   -2.0740   -4.6100    1.1070 C   0  0  0  0  0  0
   -1.5180   -5.9980    1.2870 C   0  0  0  0  0  0
   -0.6990   -6.2140    0.5920 H   0  0  0  0  0  0
   -2.3000   -6.7450    1.1180 H   0  0  0  0  0  0
   -1.1310   -6.1230    2.3040 H   0  0  0  0  0  0
   -3.1950   -4.2690    2.0490 C   0  0  0  0  0  0
   -2.8440   -4.3210    3.0850 H   0  0  0  0  0  0
   -4.0160   -4.9830    1.9280 H   0  0  0  0  0  0
   -3.6100   -3.2720    1.8960 H   0  0  0  0  0  0
    0.1430   -1.7030   -1.9420 O   0  0  0  0  0  0
   -0.4310   -0.8240   -2.9150 C   0  0  0  0  0  0
    0.2050    0.0520   -3.0830 H   0  0  0  0  0  0
   -1.4390   -0.5050   -2.6260 H   0  0  0  0  0  0
   -0.5060   -1.3740   -3.8570 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  5  1  0  0  0
  5  6  1  0  0  0
  5 11  2  0  0  0
  6  7  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 37  1  0  0  0
 12 13  2  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 22  2  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
 17 23  2  0  0  0
 17 35  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
 27 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  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  2  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
M  END
> <s_m_entry_id>
1031

> <s_m_entry_name>
CamMedNP_druglike.1047

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   368.472

> <r_qp_dipole>
     4.059

> <r_qp_SASA>
   702.588

> <r_qp_FOSA>
   456.396

> <r_qp_FISA>
    31.522

> <r_qp_PISA>
   214.669

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1276.716

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0129070

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8100790

> <r_qp_QPpolrz>
    41.211

> <r_qp_QPlogPC16>
    11.833

> <r_qp_QPlogPoct>
    15.358

> <r_qp_QPlogPw>
     5.285

> <r_qp_QPlogPo/w>
     5.588

> <r_qp_QPlogS>
    -5.841

> <r_qp_CIQPlogS>
    -5.646

> <r_qp_QPlogHERG>
    -5.629

> <r_qp_QPPCaco>
  4977.092

> <r_qp_QPlogBB>
    -0.299

> <r_qp_QPPMDCK>
  2803.485

> <r_qp_QPlogKp>
    -0.480

> <r_qp_IP(eV)>
     8.969

> <r_qp_EA(eV)>
     0.303

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.805

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    44.212

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.176002

$$$$
AN_UY_125
                    3D
 Structure written by MMmdl.
 63 65  0  0  1  0            999 V2000
    1.6400    0.5860   -0.6410 C   0  0  1  0  0  0
    2.1550    0.2170   -2.0570 C   0  0  0  0  0  0
    3.0740   -0.3710   -2.0360 H   0  0  0  0  0  0
    2.3590    1.1120   -2.6550 H   0  0  0  0  0  0
    1.4290   -0.3480   -2.6360 H   0  0  0  0  0  0
    0.3980    1.5050   -0.8070 C   0  0  0  0  0  0
    0.6220    2.3310   -1.4930 H   0  0  0  0  0  0
    0.1500    1.9700    0.1570 H   0  0  0  0  0  0
   -0.8470    0.7740   -1.2980 C   0  0  0  0  0  0
   -0.7030    0.3970   -2.3150 H   0  0  0  0  0  0
   -1.6790    1.4870   -1.3510 H   0  0  0  0  0  0
   -1.2260   -0.3570   -0.3500 C   0  0  0  0  0  0
   -2.1420   -0.8380   -0.7140 H   0  0  0  0  0  0
   -1.4830    0.0850    0.6230 H   0  0  0  0  0  0
   -0.1060   -1.4090   -0.1580 C   0  0  0  0  0  0
   -0.0520   -2.3320   -1.3920 C   0  0  0  0  0  0
    0.1070   -1.7980   -2.3260 H   0  0  0  0  0  0
   -1.0040   -2.8650   -1.5120 H   0  0  0  0  0  0
    0.7210   -3.1000   -1.3000 H   0  0  0  0  0  0
   -0.5280   -2.3130    1.0320 C   0  0  0  0  0  0
    0.1640   -3.1500    1.1700 H   0  0  0  0  0  0
   -1.5250   -2.7400    0.8670 H   0  0  0  0  0  0
   -0.5670   -1.7480    1.9700 H   0  0  0  0  0  0
    1.2460   -0.6850    0.2020 C   0  0  1  0  0  0
    1.0580   -0.2870    1.2140 H   0  0  0  0  0  0
    2.4580   -1.6410    0.3600 C   0  0  0  0  0  0
    2.5620   -2.3000   -0.5070 H   0  0  0  0  0  0
    2.2840   -2.2960    1.2230 H   0  0  0  0  0  0
    3.8000   -0.9230    0.5660 C   0  0  0  0  0  0
    4.3660   -0.8890   -0.3720 H   0  0  0  0  0  0
    4.4180   -1.5150    1.2520 H   0  0  0  0  0  0
    3.6000    0.4790    1.0640 C   0  0  0  0  0  0
    4.0430    0.8510    2.2770 C   0  0  0  0  0  0
    4.6030    0.1730    2.9130 H   0  0  0  0  0  0
    3.8490    1.8450    2.6690 H   0  0  0  0  0  0
    2.7490    1.3980    0.1880 C   0  0  1  0  0  0
    3.6180    2.3320   -0.6970 C   0  0  0  0  0  0
    2.9460    2.8970   -1.3560 H   0  0  0  0  0  0
    4.2740    1.7290   -1.3360 H   0  0  0  0  0  0
    4.4710    3.3500    0.0730 C   0  0  1  0  0  0
    5.1940    2.8540    0.7300 H   0  0  0  0  0  0
    2.1950    2.0430    0.8850 H   0  0  0  0  0  0
    5.2050    4.3290   -0.8020 C   0  0  0  0  0  0
    6.0360    4.0250   -1.8060 C   0  0  0  0  0  0
    6.6830    5.0110   -2.5530 O   0  0  0  0  0  0
    6.2670    3.0090   -2.0970 H   0  0  0  0  0  0
    4.8740    5.7110   -0.3350 C   0  0  0  0  0  0
    4.1200    6.1370   -1.0070 H   0  0  0  0  0  0
    5.7450    6.3700   -0.2810 H   0  0  0  0  0  0
    4.2600    5.4370    1.0310 C   0  0  2  0  0  0
    3.5180    6.2040    1.2820 H   0  0  0  0  0  0
    5.2830    5.4160    2.0270 O   0  0  0  0  0  0
    4.7450    5.2740    3.3340 C   0  0  0  0  0  0
    5.5730    5.2800    4.0480 H   0  0  0  0  0  0
    4.2100    4.3250    3.4340 H   0  0  0  0  0  0
    4.0780    6.1090    3.5690 H   0  0  0  0  0  0
    3.6120    4.1660    0.8940 O   0  0  0  0  0  0
    7.3880    4.5740   -3.6450 C   0  0  0  0  0  0
    8.0210    5.7510   -4.3240 C   0  0  0  0  0  0
    8.5960    5.4060   -5.1890 H   0  0  0  0  0  0
    8.7020    6.2560   -3.6340 H   0  0  0  0  0  0
    7.2470    6.4390   -4.6730 H   0  0  0  0  0  0
    7.5010    3.4190   -4.0350 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 36  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  1  0  0  0
 36 42  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
 40 57  1  0  0  0
 43 44  2  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 45 58  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 57  1  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 58 59  1  0  0  0
 58 63  2  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
M  END
> <s_m_entry_id>
1032

> <s_m_entry_name>
CamMedNP_druglike.1048

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   376.535

> <r_qp_dipole>
     2.692

> <r_qp_SASA>
   675.018

> <r_qp_FOSA>
   589.588

> <r_qp_FISA>
    54.782

> <r_qp_PISA>
    30.648

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1278.318

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.900

> <r_qp_dip^2/V>
   0.0056710

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8438700

> <r_qp_QPpolrz>
    42.729

> <r_qp_QPlogPC16>
    10.678

> <r_qp_QPlogPoct>
    16.805

> <r_qp_QPlogPw>
     6.854

> <r_qp_QPlogPo/w>
     4.418

> <r_qp_QPlogS>
    -5.268

> <r_qp_CIQPlogS>
    -4.454

> <r_qp_QPlogHERG>
    -4.204

> <r_qp_QPPCaco>
  2995.053

> <r_qp_QPlogBB>
    -0.190

> <r_qp_QPPMDCK>
  1619.149

> <r_qp_QPlogKp>
    -2.037

> <r_qp_IP(eV)>
     9.565

> <r_qp_EA(eV)>
    -0.386

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.581

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.187

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.018635

$$$$
AN_UY_126
                    3D
 Structure written by MMmdl.
 63 65  0  0  1  0            999 V2000
    1.6410    0.5820   -0.6410 C   0  0  1  0  0  0
    2.1470    0.2230   -2.0620 C   0  0  0  0  0  0
    3.0680   -0.3640   -2.0510 H   0  0  0  0  0  0
    2.3460    1.1230   -2.6560 H   0  0  0  0  0  0
    1.4190   -0.3390   -2.6420 H   0  0  0  0  0  0
    0.3960    1.5000   -0.7930 C   0  0  0  0  0  0
    0.6150    2.3320   -1.4750 H   0  0  0  0  0  0
    0.1530    1.9580    0.1750 H   0  0  0  0  0  0
   -0.8500    0.7710   -1.2830 C   0  0  0  0  0  0
   -0.7120    0.4020   -2.3040 H   0  0  0  0  0  0
   -1.6840    1.4820   -1.3260 H   0  0  0  0  0  0
   -1.2220   -0.3680   -0.3400 C   0  0  0  0  0  0
   -2.1390   -0.8480   -0.7030 H   0  0  0  0  0  0
   -1.4750    0.0670    0.6370 H   0  0  0  0  0  0
   -0.0990   -1.4190   -0.1620 C   0  0  0  0  0  0
   -0.0510   -2.3340   -1.4020 C   0  0  0  0  0  0
    0.1020   -1.7930   -2.3340 H   0  0  0  0  0  0
   -1.0020   -2.8680   -1.5210 H   0  0  0  0  0  0
    0.7250   -3.1010   -1.3200 H   0  0  0  0  0  0
   -0.5140   -2.3320    1.0240 C   0  0  0  0  0  0
    0.1810   -3.1680    1.1530 H   0  0  0  0  0  0
   -1.5100   -2.7600    0.8620 H   0  0  0  0  0  0
   -0.5480   -1.7740    1.9660 H   0  0  0  0  0  0
    1.2530   -0.6950    0.1950 C   0  0  1  0  0  0
    1.0700   -0.3040    1.2110 H   0  0  0  0  0  0
    2.4680   -1.6500    0.3410 C   0  0  0  0  0  0
    2.5700   -2.3020   -0.5320 H   0  0  0  0  0  0
    2.2990   -2.3110    1.2000 H   0  0  0  0  0  0
    3.8090   -0.9300    0.5460 C   0  0  0  0  0  0
    4.3710   -0.8890   -0.3940 H   0  0  0  0  0  0
    4.4320   -1.5260    1.2260 H   0  0  0  0  0  0
    3.6080    0.4670    1.0550 C   0  0  0  0  0  0
    4.0520    0.8320    2.2700 C   0  0  0  0  0  0
    4.6120    0.1500    2.9010 H   0  0  0  0  0  0
    3.8540    1.8220    2.6700 H   0  0  0  0  0  0
    2.7540    1.3900    0.1860 C   0  0  1  0  0  0
    3.6180    2.3290   -0.6980 C   0  0  0  0  0  0
    2.9420    2.9070   -1.3400 H   0  0  0  0  0  0
    4.2620    1.7300   -1.3540 H   0  0  0  0  0  0
    4.4910    3.3270    0.0740 C   0  0  1  0  0  0
    5.2260    2.8180    0.7070 H   0  0  0  0  0  0
    2.2030    2.0320    0.8890 H   0  0  0  0  0  0
    5.2090    4.3130   -0.8050 C   0  0  0  0  0  0
    6.1060    4.0160   -1.7510 C   0  0  0  0  0  0
    6.7490    5.0020   -2.4990 O   0  0  0  0  0  0
    6.4020    3.0020   -1.9890 H   0  0  0  0  0  0
    4.7930    5.6860   -0.3990 C   0  0  0  0  0  0
    4.0010    6.0500   -1.0630 H   0  0  0  0  0  0
    5.6040    6.4200   -0.3900 H   0  0  0  0  0  0
    4.2530    5.4320    0.9990 C   0  0  1  0  0  0
    5.0660    5.4160    1.7370 H   0  0  0  0  0  0
    3.3070    6.4420    1.3300 O   0  0  0  0  0  0
    2.7980    6.2770    2.6450 C   0  0  0  0  0  0
    2.1090    7.1010    2.8510 H   0  0  0  0  0  0
    3.6080    6.3100    3.3800 H   0  0  0  0  0  0
    2.2460    5.3370    2.7340 H   0  0  0  0  0  0
    3.6560    4.1300    0.9290 O   0  0  0  0  0  0
    7.3800    4.5670   -3.6370 C   0  0  0  0  0  0
    8.0210    5.7360   -4.3220 C   0  0  0  0  0  0
    8.5250    5.3930   -5.2300 H   0  0  0  0  0  0
    8.7650    6.1910   -3.6630 H   0  0  0  0  0  0
    7.2570    6.4660   -4.6030 H   0  0  0  0  0  0
    7.4300    3.4180   -4.0550 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 36  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  1  0  0  0
 36 42  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
 40 57  1  0  0  0
 43 44  2  0  0  0
 43 47  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 45 58  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 57  1  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
 58 59  1  0  0  0
 58 63  2  0  0  0
 59 60  1  0  0  0
 59 61  1  0  0  0
 59 62  1  0  0  0
M  END
> <s_m_entry_id>
1033

> <s_m_entry_name>
CamMedNP_druglike.1049

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   376.535

> <r_qp_dipole>
     2.238

> <r_qp_SASA>
   689.244

> <r_qp_FOSA>
   602.595

> <r_qp_FISA>
    54.579

> <r_qp_PISA>
    32.070

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1289.079

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.900

> <r_qp_dip^2/V>
   0.0038840

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8310840

> <r_qp_QPpolrz>
    43.173

> <r_qp_QPlogPC16>
    10.791

> <r_qp_QPlogPoct>
    16.890

> <r_qp_QPlogPw>
     6.896

> <r_qp_QPlogPo/w>
     4.492

> <r_qp_QPlogS>
    -5.538

> <r_qp_CIQPlogS>
    -4.454

> <r_qp_QPlogHERG>
    -4.418

> <r_qp_QPPCaco>
  3008.339

> <r_qp_QPlogBB>
    -0.204

> <r_qp_QPPMDCK>
  1626.914

> <r_qp_QPlogKp>
    -2.028

> <r_qp_IP(eV)>
     9.650

> <r_qp_EA(eV)>
    -0.297

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.612

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.291

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.010221

$$$$
PTA_UDS_137
                    3D
 Structure written by MMmdl.
 59 61  0  0  1  0            999 V2000
    1.1470   -0.1930   -0.1360 C   0  0  1  0  0  0
    0.4190   -1.2860   -0.9560 C   0  0  0  0  0  0
    1.0460   -1.7240   -1.7310 H   0  0  0  0  0  0
   -0.4440   -0.8720   -1.4880 H   0  0  0  0  0  0
    0.0510   -2.1070   -0.3370 H   0  0  0  0  0  0
    0.0880    0.5460    0.8100 C   0  0  1  0  0  0
   -1.0720    1.2340    0.0310 C   0  0  0  0  0  0
   -0.6990    1.6680   -0.9000 H   0  0  0  0  0  0
   -1.7040    2.3880    0.7720 C   0  0  0  0  0  0
   -1.0280    2.9530    1.4140 H   0  0  0  0  0  0
   -2.9930    2.7720    0.7000 C   0  0  0  0  0  0
   -4.0800    2.1800   -0.1550 C   0  0  0  0  0  0
   -3.6740    1.4310   -0.8450 H   0  0  0  0  0  0
   -5.0620    1.6180    0.7160 O   0  0  0  0  0  0
   -5.2040    0.2140    0.5470 C   0  0  0  0  0  0
   -5.9520   -0.1440    1.2600 H   0  0  0  0  0  0
   -4.2580   -0.2960    0.7480 H   0  0  0  0  0  0
   -5.5480   -0.0170   -0.4650 H   0  0  0  0  0  0
   -4.6340    3.2420   -0.9390 O   0  0  0  0  0  0
   -5.5720    2.7770   -1.8990 C   0  0  0  0  0  0
   -5.9130    3.6330   -2.4880 H   0  0  0  0  0  0
   -6.4420    2.3310   -1.4070 H   0  0  0  0  0  0
   -5.1080    2.0540   -2.5760 H   0  0  0  0  0  0
   -1.8240    0.4890   -0.2450 H   0  0  0  0  0  0
    0.6450    1.3470    1.3200 H   0  0  0  0  0  0
   -0.3720   -0.4050    1.9270 C   0  0  2  0  0  0
   -1.4470   -1.2880    1.5720 O   0  0  0  0  0  0
   -1.7350   -0.3280    2.5960 C   0  0  0  0  0  0
   -1.8420   -0.7000    3.6090 H   0  0  0  0  0  0
   -2.4350    0.4580    2.3640 H   0  0  0  0  0  0
    0.7220   -1.0530    2.7280 C   0  0  0  0  0  0
    1.2070   -0.2860    3.3440 H   0  0  0  0  0  0
    0.3150   -1.7970    3.4250 H   0  0  0  0  0  0
    1.7590   -1.7300    1.8410 C   0  0  0  0  0  0
    1.3200   -2.6110    1.3620 H   0  0  0  0  0  0
    2.5570   -2.0980    2.4920 H   0  0  0  0  0  0
    2.3070   -0.7460    0.7890 C   0  0  1  0  0  0
    2.6420    0.1340    1.3640 H   0  0  0  0  0  0
    3.6160   -1.2420    0.0730 C   0  0  0  0  0  0
    3.4860   -2.6150   -0.6130 C   0  0  0  0  0  0
    3.1090   -3.3790    0.0740 H   0  0  0  0  0  0
    4.4640   -2.9630   -0.9680 H   0  0  0  0  0  0
    2.8400   -2.6000   -1.4900 H   0  0  0  0  0  0
    4.7620   -1.3860    1.1120 C   0  0  0  0  0  0
    4.8710   -0.4770    1.7150 H   0  0  0  0  0  0
    5.7230   -1.5660    0.6150 H   0  0  0  0  0  0
    4.5960   -2.2260    1.7940 H   0  0  0  0  0  0
    4.0820   -0.1750   -0.9460 C   0  0  0  0  0  0
    4.4630    0.7030   -0.4060 H   0  0  0  0  0  0
    4.9250   -0.5550   -1.5370 H   0  0  0  0  0  0
    2.9870    0.2960   -1.8900 C   0  0  0  0  0  0
    2.6980   -0.5090   -2.5720 H   0  0  0  0  0  0
    3.3860    1.0980   -2.5240 H   0  0  0  0  0  0
    1.7730    0.8270   -1.1310 C   0  0  0  0  0  0
    1.0390    1.1430   -1.8800 H   0  0  0  0  0  0
    2.0710    1.7320   -0.5860 H   0  0  0  0  0  0
   -3.4130    3.9200    1.5480 C   0  0  0  0  0  0
   -4.4740    4.2090    1.4600 H   0  0  0  0  0  0
   -2.6630    4.5210    2.3110 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  1 54  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 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 24  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 57  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 19  1  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 30  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
 34 36  1  0  0  0
 34 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 57 58  1  0  0  0
 57 59  2  0  0  0
M  END
> <s_m_entry_id>
1034

> <s_m_entry_name>
CamMedNP_druglike.1050

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
3

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   350.497

> <r_qp_dipole>
     3.952

> <r_qp_SASA>
   597.180

> <r_qp_FOSA>
   527.590

> <r_qp_FISA>
    65.271

> <r_qp_PISA>
     4.319

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.729

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     7.400

> <r_qp_dip^2/V>
   0.0135960

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8882560

> <r_qp_QPpolrz>
    36.007

> <r_qp_QPlogPC16>
     9.480

> <r_qp_QPlogPoct>
    15.420

> <r_qp_QPlogPw>
     7.595

> <r_qp_QPlogPo/w>
     2.739

> <r_qp_QPlogS>
    -2.682

> <r_qp_CIQPlogS>
    -2.911

> <r_qp_QPlogHERG>
    -3.361

> <r_qp_QPPCaco>
  2381.986

> <r_qp_QPlogBB>
    -0.350

> <r_qp_QPPMDCK>
  1264.086

> <r_qp_QPlogKp>
    -2.131

> <r_qp_IP(eV)>
    10.319

> <r_qp_EA(eV)>
     0.208

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.282

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.668

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
3

> <i_qp_#in56>
9

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
5.38521

$$$$
JDW_UD_127
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
    1.4670    0.3510   -1.3000 C   0  0  0  0  0  0
    1.4830   -1.0150   -1.0340 C   0  0  0  0  0  0
    2.6430   -1.6240   -0.5430 C   0  0  0  0  0  0
    3.8110   -0.8800   -0.3100 C   0  0  0  0  0  0
    3.7730    0.4890   -0.5980 C   0  0  0  0  0  0
    2.6130    1.1090   -1.0790 C   0  0  0  0  0  0
    2.6160   -2.6960   -0.3630 H   0  0  0  0  0  0
    2.6020    2.1770   -1.2810 H   0  0  0  0  0  0
    5.0040   -1.4350    0.1920 N   0  0  0  0  0  0
    6.2650   -0.8160    0.0120 C   0  0  0  0  0  0
    6.2910    0.5970   -0.1740 C   0  0  0  0  0  0
    4.9820    1.2920   -0.3330 C   0  0  0  0  0  0
    4.8740   -2.6440    1.0100 C   0  0  0  0  0  0
    3.9970   -2.5800    1.6670 H   0  0  0  0  0  0
    5.7200   -2.7800    1.6930 H   0  0  0  0  0  0
    4.7640   -3.5370    0.3860 H   0  0  0  0  0  0
    4.8600    2.5100   -0.2600 O   0  0  0  0  0  0
    7.5050   -1.5030    0.0000 C   0  0  0  0  0  0
    8.7030   -0.7700   -0.0010 C   0  0  0  0  0  0
    8.7010    0.6190   -0.1090 C   0  0  0  0  0  0
    7.5020    1.3170   -0.2300 C   0  0  0  0  0  0
    9.6630    1.1200   -0.1320 H   0  0  0  0  0  0
    7.4420    2.6720   -0.4180 O   0  0  0  0  0  0
    8.6530    3.4150   -0.4150 C   0  0  0  0  0  0
    8.3970    4.4710   -0.5450 H   0  0  0  0  0  0
    9.2960    3.1250   -1.2520 H   0  0  0  0  0  0
    9.1770    3.3160    0.5420 H   0  0  0  0  0  0
    7.6370   -2.9560   -0.1490 C   0  0  0  0  0  0
    8.8220   -3.5280    0.0810 C   0  0  0  0  0  0
   10.0410   -2.7230    0.4460 C   0  0  0  0  0  0
    9.9500   -1.3400    0.0500 O   0  0  0  0  0  0
   11.2600   -3.2820   -0.2990 C   0  0  0  0  0  0
   10.2930   -2.7800    1.9570 C   0  0  0  0  0  0
   11.1180   -3.2190   -1.3850 H   0  0  0  0  0  0
   11.4570   -4.3280   -0.0380 H   0  0  0  0  0  0
   12.1580   -2.6960   -0.0720 H   0  0  0  0  0  0
    9.4540   -2.3490    2.5160 H   0  0  0  0  0  0
   11.1770   -2.1900    2.2260 H   0  0  0  0  0  0
   10.4440   -3.8070    2.3070 H   0  0  0  0  0  0
    6.7960   -3.5490   -0.4800 H   0  0  0  0  0  0
    8.9200   -4.6070   -0.0080 H   0  0  0  0  0  0
    0.5640    0.8240   -1.6770 H   0  0  0  0  0  0
    0.5920   -1.6120   -1.2100 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 12 17  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 16  1  0  0  0
 18 19  2  0  0  0
 18 28  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 23  1  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  2  0  0  0
 28 40  1  0  0  0
 29 30  1  0  0  0
 29 41  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 32 36  1  0  0  0
 33 37  1  0  0  0
 33 38  1  0  0  0
 33 39  1  0  0  0
M  END
> <s_m_entry_id>
1035

> <s_m_entry_name>
CamMedNP_druglike.1051

> <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>
   321.375

> <r_qp_dipole>
     5.452

> <r_qp_SASA>
   579.822

> <r_qp_FOSA>
   298.322

> <r_qp_FISA>
    39.886

> <r_qp_PISA>
   241.613

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1023.679

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0290330

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8471880

> <r_qp_QPpolrz>
    36.479

> <r_qp_QPlogPC16>
     9.709

> <r_qp_QPlogPoct>
    14.204

> <r_qp_QPlogPw>
     6.749

> <r_qp_QPlogPo/w>
     4.030

> <r_qp_QPlogS>
    -4.902

> <r_qp_CIQPlogS>
    -5.057

> <r_qp_QPlogHERG>
    -5.157

> <r_qp_QPPCaco>
  4146.264

> <r_qp_QPlogBB>
     0.133

> <r_qp_QPPMDCK>
  2301.252

> <r_qp_QPlogKp>
    -1.307

> <r_qp_IP(eV)>
     8.221

> <r_qp_EA(eV)>
     0.440

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.477

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    41.859

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.178619

$$$$
ZTF_UY_002
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    0.1290    0.3900    0.5270 C   0  0  0  0  0  0
    0.8470    1.1800    0.7320 H   0  0  0  0  0  0
   -1.2180    0.7100    0.3280 C   0  0  0  0  0  0
   -1.5020    2.0450    0.4190 O   0  0  0  0  0  0
   -2.1340   -0.3110    0.0650 C   0  0  0  0  0  0
   -3.1880   -0.1100   -0.0970 H   0  0  0  0  0  0
   -1.7040   -1.6420    0.0030 C   0  0  0  0  0  0
   -2.4250   -2.4310   -0.2010 H   0  0  0  0  0  0
   -0.3580   -1.9500    0.2040 C   0  0  0  0  0  0
    0.5560   -0.9370    0.4650 C   0  0  0  0  0  0
    0.1140   -3.3390    0.1460 C   0  0  0  0  0  0
   -0.6710   -4.2530   -0.0820 O   0  0  0  0  0  0
    1.5650   -3.5660    0.3800 C   0  0  0  0  0  0
    2.1740   -4.9070    0.3320 C   0  0  0  0  0  0
    2.3180   -2.4820    0.6100 C   0  0  0  0  0  0
    3.3890   -2.5100    0.7740 H   0  0  0  0  0  0
    1.8900   -1.1770    0.6690 O   0  0  0  0  0  0
    1.9360   -5.7580   -0.7540 C   0  0  0  0  0  0
    1.2930   -5.4430   -1.5740 H   0  0  0  0  0  0
    2.5170   -7.0260   -0.8020 C   0  0  0  0  0  0
    2.3220   -7.6770   -1.6520 H   0  0  0  0  0  0
    3.3430   -7.4640    0.2350 C   0  0  0  0  0  0
    3.7740   -8.4570    0.1590 H   0  0  0  0  0  0
    3.5870   -6.6340    1.3290 C   0  0  0  0  0  0
    4.3690   -6.9380    2.4100 O   0  0  0  0  0  0
    4.9810   -8.2230    2.4230 C   0  0  0  0  0  0
    5.5610   -8.3070    3.3470 H   0  0  0  0  0  0
    4.2290   -9.0180    2.4280 H   0  0  0  0  0  0
    5.6740   -8.3380    1.5830 H   0  0  0  0  0  0
    3.0010   -5.3630    1.3720 C   0  0  0  0  0  0
    3.1930   -4.7340    2.2380 H   0  0  0  0  0  0
   -2.8590    2.4450    0.2120 C   0  0  0  0  0  0
   -2.9140    3.9320    0.4120 C   0  0  0  0  0  0
   -2.4320    4.2610    1.3320 H   0  0  0  0  0  0
   -3.4490    4.8660   -0.3990 C   0  0  0  0  0  0
   -3.3710    6.3350   -0.0210 C   0  0  0  0  0  0
   -3.0810    6.4410    1.0340 H   0  0  0  0  0  0
   -4.3730    6.7770   -0.0960 H   0  0  0  0  0  0
   -2.3830    7.1120   -0.8970 C   0  0  0  0  0  0
   -2.2700    8.5460   -0.4560 C   0  0  0  0  0  0
   -1.6360    8.6940    0.4180 H   0  0  0  0  0  0
   -2.8370    9.6270   -1.0260 C   0  0  0  0  0  0
   -2.5880   11.0060   -0.4730 C   0  0  0  0  0  0
   -2.1380   11.6450   -1.2400 H   0  0  0  0  0  0
   -1.9110   10.9940    0.3870 H   0  0  0  0  0  0
   -3.5300   11.4600   -0.1480 H   0  0  0  0  0  0
   -3.7540    9.5930   -2.2170 C   0  0  0  0  0  0
   -4.0360    8.5810   -2.5200 H   0  0  0  0  0  0
   -3.2780   10.0810   -3.0730 H   0  0  0  0  0  0
   -4.6840   10.1250   -1.9900 H   0  0  0  0  0  0
   -2.6610    7.0420   -1.9530 H   0  0  0  0  0  0
   -1.3860    6.6580   -0.8250 H   0  0  0  0  0  0
   -4.1730    4.5740   -1.6850 C   0  0  0  0  0  0
   -5.1160    5.1300   -1.7240 H   0  0  0  0  0  0
   -4.4320    3.5190   -1.8040 H   0  0  0  0  0  0
   -3.5620    4.8700   -2.5440 H   0  0  0  0  0  0
   -3.5070    1.9740    0.9600 H   0  0  0  0  0  0
   -3.1730    2.1540   -0.7940 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
  4 32  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  2  0  0  0
  9 11  1  0  0  0
 10 17  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 15  2  0  0  0
 14 18  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 17  1  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
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 30  2  0  0  0
 25 26  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
 32 33  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 35  2  0  0  0
 35 36  1  0  0  0
 35 53  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 51  1  0  0  0
 39 52  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
M  END
> <s_m_entry_id>
1036

> <s_m_entry_name>
CamMedNP_druglike.1052

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   404.505

> <r_qp_dipole>
     2.910

> <r_qp_SASA>
   781.436

> <r_qp_FOSA>
   429.259

> <r_qp_FISA>
    38.305

> <r_qp_PISA>
   313.871

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1386.100

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0061100

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7693690

> <r_qp_QPpolrz>
    47.178

> <r_qp_QPlogPC16>
    13.766

> <r_qp_QPlogPoct>
    17.292

> <r_qp_QPlogPw>
     6.171

> <r_qp_QPlogPo/w>
     6.492

> <r_qp_QPlogS>
    -7.629

> <r_qp_CIQPlogS>
    -6.767

> <r_qp_QPlogHERG>
    -6.761

> <r_qp_QPPCaco>
  4291.928

> <r_qp_QPlogBB>
    -0.350

> <r_qp_QPPMDCK>
  2388.760

> <r_qp_QPlogKp>
    -0.352

> <r_qp_IP(eV)>
     8.988

> <r_qp_EA(eV)>
     0.507

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     1.232

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.500

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
30

> <r_qp_Jm>
0.004233

$$$$
AN_UY_197_1
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    1.5740    0.1700    0.5950 C   0  0  0  0  0  0
    0.4460    0.9720    0.7860 C   0  0  0  0  0  0
    0.5430    1.9640    1.2220 H   0  0  0  0  0  0
   -0.8270    0.5200    0.4170 C   0  0  0  0  0  0
   -1.8360    1.4110    0.6900 O   0  0  0  0  0  0
   -2.8090    1.5480   -0.3420 C   0  0  0  0  0  0
   -3.1990    2.5690   -0.2950 H   0  0  0  0  0  0
   -3.6480    0.8690   -0.1660 H   0  0  0  0  0  0
   -2.3880    1.4020   -1.3440 H   0  0  0  0  0  0
   -0.9980   -0.7710   -0.1100 C   0  0  0  0  0  0
   -2.2790   -1.1790   -0.3730 O   0  0  0  0  0  0
   -2.4730   -2.5020   -0.8540 C   0  0  0  0  0  0
   -3.5480   -2.6520   -0.9940 H   0  0  0  0  0  0
   -2.1260   -3.2430   -0.1260 H   0  0  0  0  0  0
   -1.9890   -2.6430   -1.8270 H   0  0  0  0  0  0
    0.1340   -1.5720   -0.3020 C   0  0  0  0  0  0
    0.0480   -2.5790   -0.6990 H   0  0  0  0  0  0
    1.4190   -1.1110    0.0460 C   0  0  0  0  0  0
    2.6250   -2.0300   -0.1060 C   0  0  2  0  0  0
    2.4860   -2.5500   -1.0650 H   0  0  0  0  0  0
    2.6720   -3.1110    0.9770 C   0  0  0  0  0  0
    3.9780   -1.2550   -0.1970 C   0  0  1  0  0  0
    4.2800   -0.8830   -1.6580 C   0  0  0  0  0  0
    4.3190   -1.7810   -2.2850 H   0  0  0  0  0  0
    5.2490   -0.3820   -1.7510 H   0  0  0  0  0  0
    3.5160   -0.2160   -2.0720 H   0  0  0  0  0  0
    4.7840   -1.9270    0.1310 H   0  0  0  0  0  0
    4.0160    0.0000    0.6620 C   0  0  0  0  0  0
    5.3710    0.4790    1.1030 C   0  0  0  0  0  0
    5.3050    1.3700    1.7370 H   0  0  0  0  0  0
    5.9920    0.7340    0.2390 H   0  0  0  0  0  0
    5.8780   -0.3010    1.6800 H   0  0  0  0  0  0
    2.8930    0.6480    1.0130 C   0  0  0  0  0  0
    2.9330    1.5490    1.6180 H   0  0  0  0  0  0
    2.5780   -2.7910    2.3440 C   0  0  0  0  0  0
    2.4710   -1.7690    2.6900 H   0  0  0  0  0  0
    2.6090   -3.8200    3.2620 C   0  0  0  0  0  0
    2.7430   -5.1320    2.8780 C   0  0  0  0  0  0
    2.7480   -5.9840    3.9380 O   0  0  0  0  0  0
    2.5840   -5.0570    5.0310 C   0  0  0  0  0  0
    2.5110   -3.6800    4.6110 O   0  0  0  0  0  0
    3.4330   -5.1700    5.7150 H   0  0  0  0  0  0
    1.6640   -5.3100    5.5700 H   0  0  0  0  0  0
    2.8530   -5.4900    1.5530 C   0  0  0  0  0  0
    2.9600   -6.5280    1.2610 H   0  0  0  0  0  0
    2.8180   -4.4680    0.5970 C   0  0  0  0  0  0
    2.9020   -4.7360   -0.4540 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  1 33  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 21 35  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 28  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 33  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
1037

> <s_m_entry_name>
CamMedNP_druglike.1053

> <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>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.402

> <r_qp_dipole>
     3.269

> <r_qp_SASA>
   578.067

> <r_qp_FOSA>
   405.292

> <r_qp_FISA>
     0.000

> <r_qp_PISA>
   172.775

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1054.531

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0101310

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8667480

> <r_qp_QPpolrz>
    36.414

> <r_qp_QPlogPC16>
     9.290

> <r_qp_QPlogPoct>
    13.114

> <r_qp_QPlogPw>
     4.799

> <r_qp_QPlogPo/w>
     4.004

> <r_qp_QPlogS>
    -6.216

> <r_qp_CIQPlogS>
    -6.216

> <r_qp_QPlogHERG>
    -4.512

> <r_qp_QPPCaco>
  9906.038

> <r_qp_QPlogBB>
    -0.368

> <r_qp_QPPMDCK>
  5899.293

> <r_qp_QPlogKp>
    -0.719

> <r_qp_IP(eV)>
     8.487

> <r_qp_EA(eV)>
     0.132

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.792

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    33.994

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
3

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.039347

$$$$
LBS_UY_069_1
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    1.3750    1.1620   -0.7940 C   0  0  0  0  0  0
    0.2000    1.8320   -1.1370 C   0  0  0  0  0  0
    0.2300    2.8630   -1.4830 H   0  0  0  0  0  0
   -1.0230    1.1730   -1.0360 C   0  0  0  0  0  0
   -1.9410    1.6920   -1.3040 H   0  0  0  0  0  0
   -1.0750   -0.1510   -0.5920 C   0  0  0  0  0  0
   -2.0500   -0.6250   -0.5320 H   0  0  0  0  0  0
    0.1010   -0.8260   -0.2430 C   0  0  0  0  0  0
    0.1590   -2.1220    0.2040 O   0  0  0  0  0  0
   -1.0760   -2.8170    0.3960 C   0  0  0  0  0  0
   -0.7470   -4.1570    0.9890 C   0  0  0  0  0  0
   -0.0260   -4.1040    1.8040 H   0  0  0  0  0  0
   -1.2200   -5.3680    0.6340 C   0  0  0  0  0  0
   -0.7460   -6.6110    1.3420 C   0  0  0  0  0  0
   -0.0050   -6.3930    2.1180 H   0  0  0  0  0  0
   -0.2850   -7.3010    0.6280 H   0  0  0  0  0  0
   -1.5900   -7.1190    1.8230 H   0  0  0  0  0  0
   -2.2330   -5.6240   -0.4470 C   0  0  0  0  0  0
   -2.6490   -4.7110   -0.8790 H   0  0  0  0  0  0
   -3.0740   -6.1980   -0.0460 H   0  0  0  0  0  0
   -1.7780   -6.2010   -1.2590 H   0  0  0  0  0  0
   -1.5880   -2.9110   -0.5650 H   0  0  0  0  0  0
   -1.7040   -2.2730    1.1100 H   0  0  0  0  0  0
    1.3340   -0.1570   -0.3500 C   0  0  0  0  0  0
    2.4630   -0.8570    0.0060 O   0  0  0  0  0  0
    3.6880   -0.2550   -0.1430 C   0  0  0  0  0  0
    3.8720    1.0560   -0.5820 C   0  0  0  0  0  0
    2.6720    1.8420   -0.8940 C   0  0  0  0  0  0
    2.7150    3.0250   -1.2140 O   0  0  0  0  0  0
    4.7910   -1.0540    0.1760 C   0  0  0  0  0  0
    4.6410   -2.0750    0.5190 H   0  0  0  0  0  0
    6.0840   -0.5520    0.0440 C   0  0  0  0  0  0
    6.9390   -1.1800    0.2790 H   0  0  0  0  0  0
    6.2750    0.7530   -0.4040 C   0  0  0  0  0  0
    7.2840    1.1390   -0.5330 H   0  0  0  0  0  0
    5.1720    1.5620   -0.7010 C   0  0  0  0  0  0
    5.4200    2.8150   -1.1950 O   0  0  0  0  0  0
    5.6420    3.7500   -0.1280 C   0  0  0  0  0  0
    5.6260    5.1230   -0.7300 C   0  0  0  0  0  0
    4.7260    5.3170   -1.3150 H   0  0  0  0  0  0
    6.5520    6.0980   -0.6350 C   0  0  0  0  0  0
    6.3420    7.4170   -1.3330 C   0  0  0  0  0  0
    5.3990    7.4500   -1.8890 H   0  0  0  0  0  0
    7.1540    7.6000   -2.0460 H   0  0  0  0  0  0
    6.3270    8.2330   -0.6040 H   0  0  0  0  0  0
    7.8390    6.0060    0.1360 C   0  0  0  0  0  0
    7.9560    5.0680    0.6830 H   0  0  0  0  0  0
    7.8940    6.8160    0.8710 H   0  0  0  0  0  0
    8.6910    6.1000   -0.5450 H   0  0  0  0  0  0
    6.5910    3.5170    0.3620 H   0  0  0  0  0  0
    4.8360    3.6870    0.6140 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 28  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 24  2  0  0  0
  9 10  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  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 36  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 50  1  0  0  0
 38 51  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 46 49  1  0  0  0
M  END
> <s_m_entry_id>
1038

> <s_m_entry_name>
CamMedNP_druglike.1054

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   364.440

> <r_qp_dipole>
     4.278

> <r_qp_SASA>
   709.658

> <r_qp_FOSA>
   396.465

> <r_qp_FISA>
    26.525

> <r_qp_PISA>
   286.669

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1242.209

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0147330

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7874910

> <r_qp_QPpolrz>
    42.444

> <r_qp_QPlogPC16>
    12.032

> <r_qp_QPlogPoct>
    15.762

> <r_qp_QPlogPw>
     6.174

> <r_qp_QPlogPo/w>
     5.603

> <r_qp_QPlogS>
    -6.594

> <r_qp_CIQPlogS>
    -5.796

> <r_qp_QPlogHERG>
    -6.338

> <r_qp_QPPCaco>
  5550.949

> <r_qp_QPlogBB>
    -0.083

> <r_qp_QPPMDCK>
  3154.445

> <r_qp_QPlogKp>
    -0.422

> <r_qp_IP(eV)>
     8.893

> <r_qp_EA(eV)>
     0.716

> <i_qp_#metab>
8

> <r_qp_QPlogKhsa>
     0.899

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.358

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
14

> <i_qp_#in34>
0

> <i_qp_#in56>
14

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.035089

$$$$
LBS_UY_059_1
                    3D
 Structure written by MMmdl.
 57 60  0  0  1  0            999 V2000
    1.3720    0.3470    0.2050 C   0  0  2  0  0  0
    1.5350    0.0870    1.7240 C   0  0  0  0  0  0
    2.3220   -0.6390    1.9410 H   0  0  0  0  0  0
    0.6170   -0.2820    2.1840 H   0  0  0  0  0  0
    1.7840    1.0050    2.2670 H   0  0  0  0  0  0
    0.1680    1.3260   -0.0040 C   0  0  0  0  0  0
    0.4010    2.0630   -0.7840 H   0  0  0  0  0  0
    0.0040    1.9110    0.9100 H   0  0  0  0  0  0
   -1.1580    0.6750   -0.4020 C   0  0  0  0  0  0
   -1.2080    0.5890   -1.4950 H   0  0  0  0  0  0
   -1.9840    1.3360   -0.1120 H   0  0  0  0  0  0
   -1.3450   -0.6930    0.2270 C   0  0  0  0  0  0
   -1.3340   -0.5830    1.3180 H   0  0  0  0  0  0
   -2.3500   -1.0660   -0.0120 H   0  0  0  0  0  0
   -0.2690   -1.7050   -0.2400 C   0  0  0  0  0  0
   -0.7930   -2.4070   -1.5220 C   0  0  0  0  0  0
   -0.9760   -1.6880   -2.3280 H   0  0  0  0  0  0
   -1.7370   -2.9310   -1.3290 H   0  0  0  0  0  0
   -0.0800   -3.1500   -1.8950 H   0  0  0  0  0  0
   -0.1330   -2.8050    0.8350 C   0  0  0  0  0  0
   -1.1140   -3.2210    1.0910 H   0  0  0  0  0  0
    0.3100   -2.4280    1.7600 H   0  0  0  0  0  0
    0.4840   -3.6410    0.4880 H   0  0  0  0  0  0
    1.0870   -0.9790   -0.5950 C   0  0  2  0  0  0
    0.9840   -0.6510   -1.6420 H   0  0  0  0  0  0
    2.2990   -1.9320   -0.5920 C   0  0  0  0  0  0
    2.0890   -2.8210   -1.1960 H   0  0  0  0  0  0
    2.5160   -2.2830    0.4230 H   0  0  0  0  0  0
    3.5360   -1.2550   -1.1610 C   0  0  0  0  0  0
    3.3830   -1.0340   -2.2250 H   0  0  0  0  0  0
    4.3790   -1.9540   -1.1060 H   0  0  0  0  0  0
    3.8440    0.0250   -0.4380 C   0  0  2  0  0  0
    5.3100    0.4040   -0.3420 C   0  0  0  0  0  0
    6.0490   -0.2340   -0.8150 H   0  0  0  0  0  0
    5.6200    1.4350   -0.2940 H   0  0  0  0  0  0
    4.5940   -0.1400    0.7740 O   0  0  0  0  0  0
    2.6960    1.0360   -0.3630 C   0  0  2  0  0  0
    2.4770    1.2950   -1.4100 H   0  0  0  0  0  0
    3.0400    2.3660    0.3730 C   0  0  0  0  0  0
    3.8450    3.3410   -0.4530 C   0  0  0  0  0  0
    3.6630    3.2970   -1.5270 H   0  0  0  0  0  0
    4.7100    4.2570    0.0380 C   0  0  0  0  0  0
    4.9900    4.4800    1.4710 C   0  0  1  0  0  0
    5.7820    3.4520    2.2480 C   0  0  0  0  0  0
    5.4780    3.2380    3.2650 H   0  0  0  0  0  0
    6.2320    2.6140    1.7330 H   0  0  0  0  0  0
    4.1810    4.9820    1.9920 H   0  0  0  0  0  0
    6.3140    4.7470    1.9720 O   0  0  0  0  0  0
    2.1170    2.8970    0.6280 H   0  0  0  0  0  0
    3.5450    2.1480    1.3190 H   0  0  0  0  0  0
    5.3300    5.1240   -1.0200 C   0  0  0  0  0  0
    5.4330    4.8190   -2.2010 O   0  0  0  0  0  0
    5.7300    6.3010   -0.4670 O   0  0  0  0  0  0
    6.3400    7.2080   -1.3850 C   0  0  0  0  0  0
    6.6330    8.1050   -0.8320 H   0  0  0  0  0  0
    5.6300    7.4980   -2.1660 H   0  0  0  0  0  0
    7.2380    6.7630   -1.8240 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 37  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 36  1  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
 42 43  1  0  0  0
 42 51  1  0  0  0
 43 44  1  0  0  0
 43 47  1  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 48  1  0  0  0
 51 52  2  0  0  0
 51 53  1  0  0  0
 53 54  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
M  END
> <s_m_entry_id>
1039

> <s_m_entry_name>
CamMedNP_druglike.1055

> <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>
3

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   348.481

> <r_qp_dipole>
     4.027

> <r_qp_SASA>
   582.469

> <r_qp_FOSA>
   531.917

> <r_qp_FISA>
    45.363

> <r_qp_PISA>
     5.189

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1119.584

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0144860

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8952210

> <r_qp_QPpolrz>
    36.133

> <r_qp_QPlogPC16>
     9.112

> <r_qp_QPlogPoct>
    14.700

> <r_qp_QPlogPw>
     6.492

> <r_qp_QPlogPo/w>
     3.369

> <r_qp_QPlogS>
    -3.462

> <r_qp_CIQPlogS>
    -3.388

> <r_qp_QPlogHERG>
    -3.252

> <r_qp_QPPCaco>
  3678.921

> <r_qp_QPlogBB>
    -0.055

> <r_qp_QPPMDCK>
  2022.213

> <r_qp_QPlogKp>
    -1.953

> <r_qp_IP(eV)>
    10.345

> <r_qp_EA(eV)>
     0.218

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.093

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.855

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
6

> <i_qp_#in56>
9

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
1.33897

$$$$
AN_UY_113_1_1
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.1980    0.4250   -0.7180 C   0  0  1  0  0  0
    1.0410    0.5220   -2.2570 C   0  0  0  0  0  0
    1.7900   -0.0610   -2.7980 H   0  0  0  0  0  0
    1.1260    1.5580   -2.6040 H   0  0  0  0  0  0
    0.0660    0.1880   -2.6050 H   0  0  0  0  0  0
    0.1570    1.3770   -0.0660 C   0  0  0  0  0  0
    0.2110    2.3730   -0.5220 H   0  0  0  0  0  0
    0.3980    1.5170    0.9960 H   0  0  0  0  0  0
   -1.2780    0.8690   -0.1460 C   0  0  0  0  0  0
   -1.6230    0.8360   -1.1840 H   0  0  0  0  0  0
   -1.9350    1.5800    0.3710 H   0  0  0  0  0  0
   -1.4140   -0.4970    0.5170 C   0  0  0  0  0  0
   -0.5020   -1.5850   -0.1090 C   0  0  2  0  0  0
   -2.4640   -0.8130    0.4740 H   0  0  0  0  0  0
   -1.1780   -0.3810    1.5830 H   0  0  0  0  0  0
   -1.1040   -2.0340   -1.4590 C   0  0  0  0  0  0
   -0.5580   -2.8500    0.8110 C   0  0  0  0  0  0
    1.9810   -2.0260   -0.8360 C   0  0  0  0  0  0
   -0.4870   -2.7890   -1.9540 H   0  0  0  0  0  0
   -1.2640   -1.2140   -2.1570 H   0  0  0  0  0  0
   -2.0900   -2.4890   -1.3050 H   0  0  0  0  0  0
    0.0380   -2.5730    2.0880 O   0  0  0  0  0  0
   -0.0340   -3.6870    0.3340 H   0  0  0  0  0  0
   -1.6010   -3.1500    0.9770 H   0  0  0  0  0  0
    0.2250   -3.6590    2.8860 C   0  0  0  0  0  0
    0.8700   -3.2390    4.1710 C   0  0  0  0  0  0
   -0.0810   -4.8100    2.6100 O   0  0  0  0  0  0
    1.0250   -4.1180    4.8030 H   0  0  0  0  0  0
    0.2200   -2.5390    4.7010 H   0  0  0  0  0  0
    1.8420   -2.7830    3.9650 H   0  0  0  0  0  0
    4.5000    2.7330   -0.5500 C   0  0  0  0  0  0
    0.9760   -1.0400   -0.1850 C   0  0  1  0  0  0
    1.2820   -0.9720    0.8710 H   0  0  0  0  0  0
    1.6330   -2.3620   -1.8180 H   0  0  0  0  0  0
    2.0540   -2.9250   -0.2120 H   0  0  0  0  0  0
    3.3930   -1.4480   -1.0090 C   0  0  0  0  0  0
    3.5500   -1.1170   -2.0420 H   0  0  0  0  0  0
    4.1290   -2.2450   -0.8470 H   0  0  0  0  0  0
    3.6120   -0.2880   -0.0830 C   0  0  0  0  0  0
    4.5010   -0.3630    0.9230 C   0  0  0  0  0  0
    5.1290   -1.2380    1.0610 H   0  0  0  0  0  0
    4.6190    0.4440    1.6390 H   0  0  0  0  0  0
    2.6620    0.8970   -0.2530 C   0  0  1  0  0  0
    3.2480    2.0430   -1.1220 C   0  0  0  0  0  0
    4.5150    3.7630   -0.9300 H   0  0  0  0  0  0
    5.8360    2.1390   -0.8750 C   0  0  0  0  0  0
    4.3950    2.8160    0.5390 H   0  0  0  0  0  0
    2.4790    2.8230   -1.2000 H   0  0  0  0  0  0
    3.4420    1.7000   -2.1450 H   0  0  0  0  0  0
    2.5400    1.3180    0.7560 H   0  0  0  0  0  0
    6.1640    1.2060   -1.7690 C   0  0  0  0  0  0
    7.6090    0.9970   -1.6610 C   0  0  0  0  0  0
    8.2500    0.2050   -2.3300 O   0  0  0  0  0  0
    8.1100    1.8290   -0.7060 O   0  0  0  0  0  0
    7.0430    2.5960   -0.1480 C   0  0  0  0  0  0
    7.2460    3.6590   -0.3110 H   0  0  0  0  0  0
    6.9810    2.3910    0.9250 H   0  0  0  0  0  0
    5.5420    0.6670   -2.4620 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  1 43  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 14  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 13 32  1  0  0  0
 16 19  1  0  0  0
 16 20  1  0  0  0
 16 21  1  0  0  0
 17 22  1  0  0  0
 17 23  1  0  0  0
 17 24  1  0  0  0
 18 32  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 22 25  1  0  0  0
 25 26  1  0  0  0
 25 27  2  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 26 30  1  0  0  0
 31 44  1  0  0  0
 31 45  1  0  0  0
 31 46  1  0  0  0
 31 47  1  0  0  0
 32 33  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 43 44  1  0  0  0
 43 50  1  0  0  0
 44 48  1  0  0  0
 44 49  1  0  0  0
 46 51  2  0  0  0
 46 55  1  0  0  0
 51 52  1  0  0  0
 51 58  1  0  0  0
 52 53  2  0  0  0
 52 54  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
M  END
> <s_m_entry_id>
1040

> <s_m_entry_name>
CamMedNP_druglike.1056

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   360.492

> <r_qp_dipole>
     7.984

> <r_qp_SASA>
   601.416

> <r_qp_FOSA>
   461.946

> <r_qp_FISA>
   116.723

> <r_qp_PISA>
    22.747

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1164.888

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0547220

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8902520

> <r_qp_QPpolrz>
    37.472

> <r_qp_QPlogPC16>
    10.120

> <r_qp_QPlogPoct>
    15.533

> <r_qp_QPlogPw>
     5.937

> <r_qp_QPlogPo/w>
     3.679

> <r_qp_QPlogS>
    -4.182

> <r_qp_CIQPlogS>
    -4.661

> <r_qp_QPlogHERG>
    -3.416

> <r_qp_QPPCaco>
   774.498

> <r_qp_QPlogBB>
    -0.720

> <r_qp_QPPMDCK>
   375.314

> <r_qp_QPlogKp>
    -3.111

> <r_qp_IP(eV)>
     9.991

> <r_qp_EA(eV)>
     0.354

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.450

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.516

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.01838

$$$$
JFA_UY_061B
                    3D
 Structure written by MMmdl.
 68 72  0  0  1  0            999 V2000
    1.1750    0.8500   -0.3640 C   0  0  1  0  0  0
    1.5410    0.8770   -1.8720 C   0  0  0  0  0  0
    2.6230    0.8250   -2.0460 H   0  0  0  0  0  0
    1.2180    1.8100   -2.3480 H   0  0  0  0  0  0
    1.1180    0.0460   -2.4380 H   0  0  0  0  0  0
   -0.1420    1.7190   -0.0910 C   0  0  1  0  0  0
   -0.0500    2.6220   -0.7150 H   0  0  0  0  0  0
   -1.5160    1.0180   -0.5020 C   0  0  1  0  0  0
   -1.6380    1.0610   -2.0590 C   0  0  0  0  0  0
   -1.6180    2.0920   -2.4320 H   0  0  0  0  0  0
   -2.5650    0.5950   -2.4130 H   0  0  0  0  0  0
   -0.8540    0.5120   -2.5730 H   0  0  0  0  0  0
   -1.5680   -0.4910   -0.0840 C   0  0  2  0  0  0
   -2.4080   -0.9640   -0.6110 H   0  0  0  0  0  0
   -1.7810   -0.6320    1.3380 O   0  0  0  0  0  0
   -0.2730   -1.2560   -0.4200 C   0  0  0  0  0  0
   -0.1630   -1.3570   -1.5020 H   0  0  0  0  0  0
   -0.3730   -2.2770   -0.0400 H   0  0  0  0  0  0
    0.9640   -0.5850    0.2190 C   0  0  1  0  0  0
    0.7100   -0.4350    1.2800 H   0  0  0  0  0  0
    2.2450   -1.4880    0.2740 C   0  0  0  0  0  0
    2.7040   -2.0410   -1.0830 C   0  0  0  0  0  0
    3.5070   -2.7770   -0.9510 H   0  0  0  0  0  0
    3.1180   -1.2680   -1.7330 H   0  0  0  0  0  0
    1.8910   -2.5450   -1.6150 H   0  0  0  0  0  0
    1.9860   -2.6970    1.2090 C   0  0  0  0  0  0
    1.6430   -2.3680    2.1970 H   0  0  0  0  0  0
    2.8970   -3.2870    1.3690 H   0  0  0  0  0  0
    1.2390   -3.3830    0.7990 H   0  0  0  0  0  0
    3.4160   -0.7010    0.8870 C   0  0  0  0  0  0
    4.4060   -1.2530    1.3610 O   0  0  0  0  0  0
    3.3930    0.7760    0.8670 C   0  0  0  0  0  0
    4.2540    1.2730    1.3000 H   0  0  0  0  0  0
    2.4030    1.4640    0.2940 C   0  0  0  0  0  0
    2.5010    2.5480    0.2470 H   0  0  0  0  0  0
   -0.1940    2.2640    1.3640 C   0  0  0  0  0  0
    0.7280    2.8000    1.6120 H   0  0  0  0  0  0
   -0.2750    1.4490    2.0890 H   0  0  0  0  0  0
   -1.3260    3.2750    1.5370 C   0  0  0  0  0  0
   -1.1720    4.0960    0.8250 H   0  0  0  0  0  0
   -1.2600    3.7240    2.5360 H   0  0  0  0  0  0
   -2.6980    2.6300    1.3350 C   0  0  2  0  0  0
   -3.0840    1.8070    2.5840 C   0  0  0  0  0  0
   -4.0050    1.2340    2.4330 H   0  0  0  0  0  0
   -3.2300    2.4500    3.4590 H   0  0  0  0  0  0
   -2.3010    1.1070    2.8760 H   0  0  0  0  0  0
   -2.7390    1.7920    0.0540 C   0  0  0  0  0  0
   -3.9510    1.9260   -0.5220 C   0  0  0  0  0  0
   -4.2810    1.4430   -1.4310 H   0  0  0  0  0  0
   -4.8300    2.9040    0.1890 C   0  0  0  0  0  0
   -5.5680    2.3720    0.7970 H   0  0  0  0  0  0
   -5.3580    3.5570   -0.5140 H   0  0  0  0  0  0
   -3.7950    3.6940    0.9990 C   0  0  1  0  0  0
   -4.3460    4.4910    2.1420 C   0  0  0  0  0  0
   -3.3570    4.4300    0.3020 H   0  0  0  0  0  0
   -5.5210    4.2620    2.9180 C   0  0  0  0  0  0
   -6.2300    3.4520    2.8240 H   0  0  0  0  0  0
   -5.5940    5.2820    3.8370 C   0  0  0  0  0  0
   -6.2910    5.5360    4.6240 H   0  0  0  0  0  0
   -4.5460    6.1300    3.6870 O   0  0  0  0  0  0
   -3.7990    5.6490    2.6630 C   0  0  0  0  0  0
   -2.9200    6.2290    2.4200 H   0  0  0  0  0  0
   -2.3890   -1.7780    1.7560 C   0  0  0  0  0  0
   -2.5040   -1.7890    3.2490 C   0  0  0  0  0  0
   -3.3420   -1.1620    3.5610 H   0  0  0  0  0  0
   -1.5720   -1.4360    3.7010 H   0  0  0  0  0  0
   -2.6730   -2.8140    3.5910 H   0  0  0  0  0  0
   -2.8000   -2.6770    1.0340 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  1 34  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 36  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 47  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  1  0  0  0
 13 16  1  0  0  0
 15 63  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
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 42 53  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 50 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 54 56  1  0  0  0
 54 61  2  0  0  0
 56 57  1  0  0  0
 56 58  2  0  0  0
 58 59  1  0  0  0
 58 60  1  0  0  0
 60 61  1  0  0  0
 61 62  1  0  0  0
 63 64  1  0  0  0
 63 68  2  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 64 67  1  0  0  0
M  END
> <s_m_entry_id>
1041

> <s_m_entry_name>
CamMedNP_druglike.1057

> <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>
   436.590

> <r_qp_dipole>
     4.424

> <r_qp_SASA>
   634.393

> <r_qp_FOSA>
   366.626

> <r_qp_FISA>
    75.413

> <r_qp_PISA>
   192.355

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1302.766

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0150260

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9093210

> <r_qp_QPpolrz>
    47.178

> <r_qp_QPlogPC16>
    12.245

> <r_qp_QPlogPoct>
    18.455

> <r_qp_QPlogPw>
     7.279

> <r_qp_QPlogPo/w>
     5.306

> <r_qp_QPlogS>
    -5.720

> <r_qp_CIQPlogS>
    -6.799

> <r_qp_QPlogHERG>
    -3.917

> <r_qp_QPPCaco>
  1908.807

> <r_qp_QPlogBB>
    -0.105

> <r_qp_QPPMDCK>
   994.994

> <r_qp_QPlogKp>
    -2.136

> <r_qp_IP(eV)>
     9.324

> <r_qp_EA(eV)>
     0.163

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     1.154

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.791

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
32

> <r_qp_Jm>
0.006087

$$$$
BNG_UY_076_1
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
    1.4390    0.7230   -0.5680 C   0  0  0  0  0  0
    0.4690    1.5400   -1.1480 C   0  0  0  0  0  0
    0.6960    2.5670   -1.4240 H   0  0  0  0  0  0
   -0.8120    1.0370   -1.3920 C   0  0  0  0  0  0
   -1.5480    1.6770   -1.8720 H   0  0  0  0  0  0
   -1.1320   -0.2810   -1.0440 C   0  0  0  0  0  0
   -2.3730   -0.7950   -1.3230 O   0  0  0  0  0  0
   -3.4270   -0.0830   -0.6610 C   0  0  0  0  0  0
   -4.6590   -0.9370   -0.7470 C   0  0  0  0  0  0
   -4.9090   -1.2320   -1.7650 H   0  0  0  0  0  0
   -5.4500   -1.3720    0.2530 C   0  0  0  0  0  0
   -6.6370   -2.2530   -0.0420 C   0  0  0  0  0  0
   -6.7430   -2.4670   -1.1100 H   0  0  0  0  0  0
   -7.5610   -1.7700    0.2930 H   0  0  0  0  0  0
   -6.5360   -3.2100    0.4800 H   0  0  0  0  0  0
   -5.2640   -1.0640    1.7130 C   0  0  0  0  0  0
   -4.4430   -0.3740    1.9150 H   0  0  0  0  0  0
   -5.0680   -1.9860    2.2700 H   0  0  0  0  0  0
   -6.1730   -0.6050    2.1180 H   0  0  0  0  0  0
   -3.6260    0.8550   -1.1920 H   0  0  0  0  0  0
   -3.1450    0.1470    0.3700 H   0  0  0  0  0  0
   -0.1660   -1.1310   -0.4830 C   0  0  0  0  0  0
   -0.5000   -2.5570   -0.1060 C   0  0  0  0  0  0
    0.3460   -3.2090   -0.3540 H   0  0  0  0  0  0
   -1.3250   -2.9260   -0.7240 H   0  0  0  0  0  0
    1.1110   -0.5960   -0.2460 C   0  0  0  0  0  0
    2.0860   -1.4370    0.3400 O   0  0  0  0  0  0
    3.3790   -0.9890    0.6110 C   0  0  0  0  0  0
    4.2270   -1.7110    1.1210 O   0  0  0  0  0  0
    3.6860    0.4030    0.2540 C   0  0  0  0  0  0
    4.6940    0.7410    0.4660 H   0  0  0  0  0  0
    2.7820    1.2100   -0.2980 C   0  0  0  0  0  0
    3.0320    2.2350   -0.5530 H   0  0  0  0  0  0
   -0.7920   -2.6690    1.3600 C   0  0  2  0  0  0
    0.0780   -2.4720    1.9760 H   0  0  0  0  0  0
   -1.8980   -3.5440    1.9360 C   0  0  0  0  0  0
   -1.7840   -3.9900    3.3610 C   0  0  0  0  0  0
   -1.3770   -5.0050    3.4080 H   0  0  0  0  0  0
   -2.7670   -3.9910    3.8440 H   0  0  0  0  0  0
   -1.1270   -3.3360    3.9440 H   0  0  0  0  0  0
   -2.8180   -4.3400    1.0630 C   0  0  0  0  0  0
   -3.1420   -3.7860    0.1780 H   0  0  0  0  0  0
   -3.7220   -4.6220    1.6120 H   0  0  0  0  0  0
   -2.3210   -5.2570    0.7320 H   0  0  0  0  0  0
   -2.0490   -2.1250    1.7860 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  1 32  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 22  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 22 23  1  0  0  0
 22 26  2  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 34  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 45  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
1042

> <s_m_entry_name>
CamMedNP_druglike.1058

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   314.380

> <r_qp_dipole>
     4.093

> <r_qp_SASA>
   550.027

> <r_qp_FOSA>
   315.229

> <r_qp_FISA>
    67.859

> <r_qp_PISA>
   166.938

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1036.968

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0161570

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9007920

> <r_qp_QPpolrz>
    33.729

> <r_qp_QPlogPC16>
     9.698

> <r_qp_QPlogPoct>
    13.800

> <r_qp_QPlogPw>
     6.708

> <r_qp_QPlogPo/w>
     3.229

> <r_qp_QPlogS>
    -3.077

> <r_qp_CIQPlogS>
    -3.784

> <r_qp_QPlogHERG>
    -3.933

> <r_qp_QPPCaco>
  2251.067

> <r_qp_QPlogBB>
    -0.295

> <r_qp_QPPMDCK>
  1189.160

> <r_qp_QPlogKp>
    -1.702

> <r_qp_IP(eV)>
     9.374

> <r_qp_EA(eV)>
     0.929

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.012

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.145

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
3

> <i_qp_#in56>
10

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
5.225395

$$$$
PTA_UDS_098_1
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
    1.0070    0.8670    0.1860 C   0  0  0  0  0  0
   -0.2740    1.4540    0.2140 C   0  0  0  0  0  0
   -0.4250    2.9620    0.2930 C   0  0  0  0  0  0
   -0.5070    3.5980   -1.0690 C   0  0  0  0  0  0
   -1.4020    3.3180   -1.6260 H   0  0  0  0  0  0
    0.3600    4.4500   -1.6520 C   0  0  0  0  0  0
    0.0930    4.9820   -3.0360 C   0  0  0  0  0  0
   -0.8430    4.5990   -3.4570 H   0  0  0  0  0  0
    0.9030    4.6960   -3.7150 H   0  0  0  0  0  0
    0.0240    6.0740   -3.0150 H   0  0  0  0  0  0
    1.6400    4.9470   -1.0390 C   0  0  0  0  0  0
    1.8250    4.5640   -0.0340 H   0  0  0  0  0  0
    1.6230    6.0400   -0.9720 H   0  0  0  0  0  0
    2.4920    4.6530   -1.6610 H   0  0  0  0  0  0
    0.3780    3.3820    0.9070 H   0  0  0  0  0  0
   -1.3350    3.2180    0.8500 H   0  0  0  0  0  0
   -1.4120    0.6200    0.1260 C   0  0  0  0  0  0
   -2.6260    1.2590    0.1370 O   0  0  0  0  0  0
   -3.7980    0.4580    0.0440 C   0  0  0  0  0  0
   -4.6630    1.1280    0.0640 H   0  0  0  0  0  0
   -3.8820   -0.2190    0.9000 H   0  0  0  0  0  0
   -3.8260   -0.0910   -0.9030 H   0  0  0  0  0  0
   -1.2530   -0.7680    0.0320 C   0  0  0  0  0  0
   -2.1030   -1.4400   -0.0330 H   0  0  0  0  0  0
    0.0220   -1.3350    0.0160 C   0  0  0  0  0  0
    0.1290   -2.4150   -0.0580 H   0  0  0  0  0  0
    1.1480   -0.5160    0.0910 C   0  0  0  0  0  0
    2.4920   -1.1080    0.0700 C   0  0  0  0  0  0
    2.6360   -2.3220   -0.0210 O   0  0  0  0  0  0
    3.6410   -0.1730    0.1670 C   0  0  0  0  0  0
    5.0400   -0.6340    0.1540 C   0  0  0  0  0  0
    3.3500    1.1320    0.2430 C   0  0  0  0  0  0
    4.0950    1.9180    0.2970 H   0  0  0  0  0  0
    2.1000    1.6980    0.2560 O   0  0  0  0  0  0
    5.4940   -1.4980   -0.8520 C   0  0  0  0  0  0
    4.8160   -1.8380   -1.6320 H   0  0  0  0  0  0
    6.8210   -1.9450   -0.8730 C   0  0  0  0  0  0
    7.1190   -2.6140   -1.6730 H   0  0  0  0  0  0
    7.7150   -1.5350    0.1160 C   0  0  0  0  0  0
    9.0310   -1.8950    0.2130 O   0  0  0  0  0  0
    9.5360   -2.7660   -0.7920 C   0  0  0  0  0  0
   10.5920   -2.9520   -0.5730 H   0  0  0  0  0  0
    9.4780   -2.3030   -1.7820 H   0  0  0  0  0  0
    9.0170   -3.7310   -0.7740 H   0  0  0  0  0  0
    7.2680   -0.6780    1.1250 C   0  0  0  0  0  0
    7.9560   -0.3590    1.9040 H   0  0  0  0  0  0
    5.9430   -0.2310    1.1470 C   0  0  0  0  0  0
    5.6270    0.4240    1.9560 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 15  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 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 14  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
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 31 35  2  0  0  0
 31 47  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  1  0  0  0
 37 39  2  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
M  END
> <s_m_entry_id>
1043

> <s_m_entry_name>
CamMedNP_druglike.1059

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   350.413

> <r_qp_dipole>
     3.010

> <r_qp_SASA>
   660.959

> <r_qp_FOSA>
   371.747

> <r_qp_FISA>
    38.095

> <r_qp_PISA>
   251.116

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1166.586

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0077690

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8108400

> <r_qp_QPpolrz>
    39.720

> <r_qp_QPlogPC16>
    11.094

> <r_qp_QPlogPoct>
    14.825

> <r_qp_QPlogPw>
     6.114

> <r_qp_QPlogPo/w>
     4.988

> <r_qp_QPlogS>
    -5.834

> <r_qp_CIQPlogS>
    -5.618

> <r_qp_QPlogHERG>
    -5.790

> <r_qp_QPPCaco>
  4311.633

> <r_qp_QPlogBB>
    -0.124

> <r_qp_QPPMDCK>
  2400.616

> <r_qp_QPlogKp>
    -0.857

> <r_qp_IP(eV)>
     8.808

> <r_qp_EA(eV)>
     0.500

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.722

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.493

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.071396

$$$$
BNG_UY_075_1
                    3D
 Structure written by MMmdl.
 45 46  0  0  1  0            999 V2000
    1.4110    0.6920   -0.5440 C   0  0  0  0  0  0
    0.4950    1.4870   -1.2340 C   0  0  0  0  0  0
    0.7520    2.4990   -1.5370 H   0  0  0  0  0  0
   -0.7710    0.9840   -1.5440 C   0  0  0  0  0  0
   -1.4710    1.6080   -2.0930 H   0  0  0  0  0  0
   -1.1260   -0.3130   -1.1570 C   0  0  0  0  0  0
   -2.3640   -0.8230   -1.4590 O   0  0  0  0  0  0
   -3.4220   -0.0640   -0.8580 C   0  0  0  0  0  0
   -4.6260   -0.9570   -0.7870 C   0  0  0  0  0  0
   -4.9450   -1.3300   -1.7600 H   0  0  0  0  0  0
   -5.3250   -1.3350    0.3010 C   0  0  0  0  0  0
   -6.5120   -2.2540    0.1640 C   0  0  0  0  0  0
   -6.6990   -2.5420   -0.8760 H   0  0  0  0  0  0
   -7.4160   -1.7640    0.5400 H   0  0  0  0  0  0
   -6.3480   -3.1720    0.7380 H   0  0  0  0  0  0
   -5.0280   -0.9240    1.7170 C   0  0  0  0  0  0
   -4.1810   -0.2430    1.8110 H   0  0  0  0  0  0
   -4.8070   -1.8060    2.3270 H   0  0  0  0  0  0
   -5.8980   -0.4180    2.1500 H   0  0  0  0  0  0
   -3.6620    0.7890   -1.5030 H   0  0  0  0  0  0
   -3.1240    0.3160    0.1240 H   0  0  0  0  0  0
   -0.2090   -1.1460   -0.5000 C   0  0  0  0  0  0
   -0.5920   -2.5460   -0.0860 C   0  0  0  0  0  0
    0.2990   -3.1820   -0.0490 H   0  0  0  0  0  0
   -1.2500   -2.9880   -0.8420 H   0  0  0  0  0  0
    1.0490   -0.6090   -0.1860 C   0  0  0  0  0  0
    1.9640   -1.4240    0.5200 O   0  0  0  0  0  0
    3.2340   -0.9690    0.8730 C   0  0  0  0  0  0
    4.0330   -1.6700    1.4810 O   0  0  0  0  0  0
    3.5810    0.4020    0.4750 C   0  0  0  0  0  0
    4.5700    0.7450    0.7530 H   0  0  0  0  0  0
    2.7320    1.1850   -0.1900 C   0  0  0  0  0  0
    3.0110    2.1950   -0.4730 H   0  0  0  0  0  0
   -1.2850   -2.6120    1.2680 C   0  0  0  0  0  0
   -1.6070   -4.0140    1.7880 C   0  0  0  0  0  0
   -1.7910   -4.0070    3.3040 C   0  0  0  0  0  0
   -1.9460   -5.0230    3.6820 H   0  0  0  0  0  0
   -2.6540   -3.4000    3.6010 H   0  0  0  0  0  0
   -0.9070   -3.5920    3.8020 H   0  0  0  0  0  0
   -0.7480   -4.6560    1.5600 H   0  0  0  0  0  0
   -2.8500   -4.5620    1.0960 C   0  0  0  0  0  0
   -2.7100   -4.6180    0.0120 H   0  0  0  0  0  0
   -3.7200   -3.9240    1.2820 H   0  0  0  0  0  0
   -3.0830   -5.5700    1.4550 H   0  0  0  0  0  0
   -1.5860   -1.6040    1.9100 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  1 32  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 22  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 22 23  1  0  0  0
 22 26  2  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 34  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 34 35  1  0  0  0
 34 45  2  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 35 41  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
1044

> <s_m_entry_name>
CamMedNP_druglike.1060

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   314.380

> <r_qp_dipole>
     5.083

> <r_qp_SASA>
   575.010

> <r_qp_FOSA>
   327.052

> <r_qp_FISA>
    82.478

> <r_qp_PISA>
   165.479

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1049.425

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0246160

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8685420

> <r_qp_QPpolrz>
    33.572

> <r_qp_QPlogPC16>
     9.778

> <r_qp_QPlogPoct>
    13.800

> <r_qp_QPlogPw>
     6.637

> <r_qp_QPlogPo/w>
     3.208

> <r_qp_QPlogS>
    -3.388

> <r_qp_CIQPlogS>
    -3.914

> <r_qp_QPlogHERG>
    -4.448

> <r_qp_QPPCaco>
  1635.906

> <r_qp_QPlogBB>
    -0.527

> <r_qp_QPPMDCK>
   842.166

> <r_qp_QPlogKp>
    -1.881

> <r_qp_IP(eV)>
     9.391

> <r_qp_EA(eV)>
     0.946

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     0.005

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.562

> <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>
23

> <r_qp_Jm>
1.694098

$$$$
AN_UY_020
                    3D
 Structure written by MMmdl.
 34 37  0  0  1  0            999 V2000
    1.2050    0.4810   -0.5050 C   0  0  0  0  0  0
   -0.0050    1.1670   -0.4370 C   0  0  0  0  0  0
   -1.2560    0.5650   -0.2370 C   0  0  0  0  0  0
   -2.3700    1.3560   -0.1910 O   0  0  0  0  0  0
   -3.6200    0.7110    0.0150 C   0  0  0  0  0  0
   -4.3970    1.4820    0.0260 H   0  0  0  0  0  0
   -3.6460    0.1990    0.9830 H   0  0  0  0  0  0
   -3.8480    0.0210   -0.8040 H   0  0  0  0  0  0
   -1.2360   -0.8320   -0.1020 C   0  0  0  0  0  0
   -2.1570   -1.3870    0.0570 H   0  0  0  0  0  0
   -0.0340   -1.5520   -0.1650 C   0  0  0  0  0  0
    1.1940   -0.9170   -0.3660 C   0  0  0  0  0  0
    2.2040    1.4720   -0.7150 C   0  0  0  0  0  0
    3.2680    1.3180   -0.8200 H   0  0  0  0  0  0
    1.5500    2.6800   -0.7610 C   0  0  0  0  0  0
    1.8730    3.7020   -0.8980 H   0  0  0  0  0  0
    0.2140    2.5070   -0.5930 O   0  0  0  0  0  0
   -0.0470   -3.0110   -0.0190 C   0  0  0  0  0  0
   -1.0830   -3.6360    0.1630 O   0  0  0  0  0  0
    1.2460   -3.6990   -0.1010 C   0  0  0  0  0  0
    1.2340   -4.7760    0.0200 H   0  0  0  0  0  0
    2.3570   -2.9830   -0.3040 C   0  0  0  0  0  0
    3.6830   -3.6220   -0.3850 C   0  0  0  0  0  0
    2.3830   -1.6040   -0.4300 O   0  0  0  0  0  0
    3.8920   -4.7840   -1.1440 C   0  0  0  0  0  0
    3.0760   -5.2410   -1.6990 H   0  0  0  0  0  0
    5.1590   -5.3680   -1.2170 C   0  0  0  0  0  0
    5.3080   -6.2680   -1.8080 H   0  0  0  0  0  0
    6.2320   -4.7970   -0.5370 C   0  0  0  0  0  0
    7.2170   -5.2520   -0.5940 H   0  0  0  0  0  0
    6.0420   -3.6380    0.2130 C   0  0  0  0  0  0
    6.8790   -3.1890    0.7410 H   0  0  0  0  0  0
    4.7760   -3.0520    0.2860 C   0  0  0  0  0  0
    4.6500   -2.1480    0.8780 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3  9  2  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  1  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 24  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  2  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
 22 24  1  0  0  0
 23 25  2  0  0  0
 23 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
1045

> <s_m_entry_name>
CamMedNP_druglike.1061

> <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>
   292.290

> <r_qp_dipole>
     4.058

> <r_qp_SASA>
   513.135

> <r_qp_FOSA>
    92.652

> <r_qp_FISA>
    53.585

> <r_qp_PISA>
   366.897

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   887.833

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0185450

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8706050

> <r_qp_QPpolrz>
    32.239

> <r_qp_QPlogPC16>
     9.464

> <r_qp_QPlogPoct>
    12.749

> <r_qp_QPlogPw>
     7.287

> <r_qp_QPlogPo/w>
     3.320

> <r_qp_QPlogS>
    -3.801

> <r_qp_CIQPlogS>
    -4.680

> <r_qp_QPlogHERG>
    -5.375

> <r_qp_QPPCaco>
  3074.337

> <r_qp_QPlogBB>
     0.032

> <r_qp_QPPMDCK>
  1665.527

> <r_qp_QPlogKp>
    -1.119

> <r_qp_IP(eV)>
     8.658

> <r_qp_EA(eV)>
     0.734

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.150

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.441

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
3.407341

$$$$
AN_UY_021
                    3D
 Structure written by MMmdl.
 34 37  0  0  1  0            999 V2000
    1.2200    0.4700   -0.5060 C   0  0  0  0  0  0
    0.0300    1.1770   -0.4360 C   0  0  0  0  0  0
   -1.2200    0.5930   -0.2380 C   0  0  0  0  0  0
   -2.0970    1.2250   -0.1970 H   0  0  0  0  0  0
   -1.2600   -0.8050   -0.1020 C   0  0  0  0  0  0
   -2.4300   -1.4930    0.0960 O   0  0  0  0  0  0
   -3.6460   -0.7610    0.1640 C   0  0  0  0  0  0
   -4.4580   -1.4780    0.3230 H   0  0  0  0  0  0
   -3.8450   -0.2380   -0.7770 H   0  0  0  0  0  0
   -3.6440   -0.0680    1.0120 H   0  0  0  0  0  0
   -0.0660   -1.5590   -0.1670 C   0  0  0  0  0  0
    1.1780   -0.9290   -0.3690 C   0  0  0  0  0  0
    2.2340    1.4450   -0.7150 C   0  0  0  0  0  0
    3.2960    1.2750   -0.8220 H   0  0  0  0  0  0
    1.5990    2.6640   -0.7570 C   0  0  0  0  0  0
    1.9380    3.6820   -0.8930 H   0  0  0  0  0  0
    0.2600    2.5110   -0.5880 O   0  0  0  0  0  0
   -0.0530   -3.0300   -0.0280 C   0  0  0  0  0  0
   -1.0500   -3.7160    0.1520 O   0  0  0  0  0  0
    1.2510   -3.7030   -0.1130 C   0  0  0  0  0  0
    1.2470   -4.7800    0.0080 H   0  0  0  0  0  0
    2.3570   -2.9840   -0.3150 C   0  0  0  0  0  0
    3.6890   -3.6100   -0.3950 C   0  0  0  0  0  0
    2.3680   -1.6090   -0.4390 O   0  0  0  0  0  0
    3.9070   -4.7840   -1.1320 C   0  0  0  0  0  0
    3.0930   -5.2650   -1.6700 H   0  0  0  0  0  0
    5.1810   -5.3560   -1.2030 C   0  0  0  0  0  0
    5.3350   -6.2660   -1.7770 H   0  0  0  0  0  0
    6.2530   -4.7580   -0.5450 C   0  0  0  0  0  0
    7.2430   -5.2030   -0.6010 H   0  0  0  0  0  0
    6.0550   -3.5870    0.1820 C   0  0  0  0  0  0
    6.8900   -3.1160    0.6950 H   0  0  0  0  0  0
    4.7820   -3.0150    0.2540 C   0  0  0  0  0  0
    4.6510   -2.1010    0.8300 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 17  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  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 24  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  2  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
 22 24  1  0  0  0
 23 25  2  0  0  0
 23 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 29  2  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
1046

> <s_m_entry_name>
CamMedNP_druglike.1062

> <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>
   292.290

> <r_qp_dipole>
     4.388

> <r_qp_SASA>
   516.379

> <r_qp_FOSA>
    92.304

> <r_qp_FISA>
    49.780

> <r_qp_PISA>
   374.294

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   895.298

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0215030

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8699780

> <r_qp_QPpolrz>
    32.608

> <r_qp_QPlogPC16>
     9.559

> <r_qp_QPlogPoct>
    12.912

> <r_qp_QPlogPw>
     7.320

> <r_qp_QPlogPo/w>
     3.404

> <r_qp_QPlogS>
    -3.852

> <r_qp_CIQPlogS>
    -4.680

> <r_qp_QPlogHERG>
    -5.421

> <r_qp_QPPCaco>
  3340.677

> <r_qp_QPlogBB>
     0.065

> <r_qp_QPPMDCK>
  1822.020

> <r_qp_QPlogKp>
    -1.022

> <r_qp_IP(eV)>
     8.734

> <r_qp_EA(eV)>
     0.647

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.171

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.396

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
3.690806

$$$$
AN_UY_114_1_2
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    1.2030    0.4420   -0.7480 C   0  0  1  0  0  0
    1.0660    0.5760   -2.2870 C   0  0  0  0  0  0
    1.8160    0.0000   -2.8320 H   0  0  0  0  0  0
    1.1650    1.6190   -2.6080 H   0  0  0  0  0  0
    0.0920    0.2600   -2.6550 H   0  0  0  0  0  0
    0.1730    1.4000   -0.0880 C   0  0  0  0  0  0
    0.2610    2.4080   -0.5120 H   0  0  0  0  0  0
    0.3950    1.5010    0.9830 H   0  0  0  0  0  0
   -1.2730    0.9300   -0.2180 C   0  0  0  0  0  0
   -1.5880    0.9230   -1.2660 H   0  0  0  0  0  0
   -1.9260    1.6490    0.2920 H   0  0  0  0  0  0
   -1.4630   -0.4430    0.4140 C   0  0  0  0  0  0
   -0.5430   -1.5350   -0.1880 C   0  0  1  0  0  0
   -2.5150   -0.7420    0.3250 H   0  0  0  0  0  0
   -1.2810   -0.3430    1.4920 H   0  0  0  0  0  0
   -1.1270   -1.9840   -1.5440 C   0  0  0  0  0  0
    1.9220   -2.0210   -0.9270 C   0  0  0  0  0  0
   -0.5390   -2.7850   -2.0030 H   0  0  0  0  0  0
   -1.2220   -1.1750   -2.2660 H   0  0  0  0  0  0
   -2.1400   -2.3880   -1.4140 H   0  0  0  0  0  0
    4.5260    2.7080   -0.4780 C   0  0  0  0  0  0
    0.9450   -1.0270   -0.2480 C   0  0  1  0  0  0
    1.2610   -0.9970    0.8070 H   0  0  0  0  0  0
    1.5730   -2.3070   -1.9250 H   0  0  0  0  0  0
    1.9530   -2.9470   -0.3380 H   0  0  0  0  0  0
    3.3530   -1.4790   -1.0700 C   0  0  0  0  0  0
    3.5330   -1.1390   -2.0960 H   0  0  0  0  0  0
    4.0620   -2.3010   -0.9110 H   0  0  0  0  0  0
    3.6020   -0.3360   -0.1280 C   0  0  0  0  0  0
    4.5030   -0.4440    0.8640 C   0  0  0  0  0  0
    5.1180   -1.3310    0.9780 H   0  0  0  0  0  0
    4.6460    0.3480    1.5920 H   0  0  0  0  0  0
    2.6740    0.8710   -0.2620 C   0  0  1  0  0  0
    3.2830    2.0350   -1.0910 C   0  0  0  0  0  0
    4.5260    3.7560   -0.8040 H   0  0  0  0  0  0
    5.8730    2.1560   -0.8310 C   0  0  0  0  0  0
    4.4190    2.7340    0.6140 H   0  0  0  0  0  0
    2.5200    2.8220   -1.1630 H   0  0  0  0  0  0
    3.4930    1.7170   -2.1180 H   0  0  0  0  0  0
    2.5510    1.2600    0.7600 H   0  0  0  0  0  0
    6.2140    1.2370   -1.7350 C   0  0  0  0  0  0
    7.6670    1.0760   -1.6570 C   0  0  0  0  0  0
    8.3200    0.3070   -2.3420 O   0  0  0  0  0  0
    8.1600    1.9180   -0.7060 O   0  0  0  0  0  0
    7.0800    2.6490   -0.1250 C   0  0  0  0  0  0
    7.2450    3.7180   -0.2870 H   0  0  0  0  0  0
    7.0450    2.4380    0.9480 H   0  0  0  0  0  0
    5.5950    0.6790   -2.4150 H   0  0  0  0  0  0
   -0.6190   -2.7660    0.7510 C   0  0  0  0  0  0
   -0.1260   -2.4740    1.9900 O   0  0  0  0  0  0
   -0.1450   -3.5640    2.9130 C   0  0  0  0  0  0
    0.2750   -3.2140    3.8600 H   0  0  0  0  0  0
    0.4730   -4.3880    2.5430 H   0  0  0  0  0  0
   -1.1720   -3.8970    3.0900 H   0  0  0  0  0  0
   -1.0600   -3.8630    0.4310 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 33  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 14  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 13 22  1  0  0  0
 13 49  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 16 20  1  0  0  0
 17 22  1  0  0  0
 17 24  1  0  0  0
 17 25  1  0  0  0
 17 26  1  0  0  0
 21 34  1  0  0  0
 21 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 22 23  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
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 33 34  1  0  0  0
 33 40  1  0  0  0
 34 38  1  0  0  0
 34 39  1  0  0  0
 36 41  2  0  0  0
 36 45  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 42 43  2  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 49 50  1  0  0  0
 49 55  2  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
M  END
> <s_m_entry_id>
1047

> <s_m_entry_name>
CamMedNP_druglike.1063

> <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>
   346.466

> <r_qp_dipole>
     7.642

> <r_qp_SASA>
   585.706

> <r_qp_FOSA>
   458.053

> <r_qp_FISA>
    99.037

> <r_qp_PISA>
    28.616

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.103

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0524260

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8873660

> <r_qp_QPpolrz>
    36.137

> <r_qp_QPlogPC16>
     9.580

> <r_qp_QPlogPoct>
    14.958

> <r_qp_QPlogPw>
     6.040

> <r_qp_QPlogPo/w>
     3.477

> <r_qp_QPlogS>
    -4.047

> <r_qp_CIQPlogS>
    -4.363

> <r_qp_QPlogHERG>
    -3.491

> <r_qp_QPPCaco>
  1139.551

> <r_qp_QPlogBB>
    -0.516

> <r_qp_QPPMDCK>
   569.735

> <r_qp_QPlogKp>
    -2.860

> <r_qp_IP(eV)>
    10.022

> <r_qp_EA(eV)>
     0.372

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.345

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.826

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.042917

$$$$
AN_UY_115
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    1.2460    0.4450   -0.6760 C   0  0  1  0  0  0
    1.0490    0.5480   -2.2100 C   0  0  0  0  0  0
    1.8100   -0.0030   -2.7680 H   0  0  0  0  0  0
    1.0860    1.5880   -2.5510 H   0  0  0  0  0  0
    0.0800    0.1650   -2.5330 H   0  0  0  0  0  0
    0.2400    1.4070    0.0140 C   0  0  0  0  0  0
    0.3300    2.4170   -0.4030 H   0  0  0  0  0  0
    0.4870    1.4960    1.0810 H   0  0  0  0  0  0
   -1.2100    0.9570   -0.0810 C   0  0  0  0  0  0
   -1.5560    0.9990   -1.1180 H   0  0  0  0  0  0
   -1.8390    1.6630    0.4750 H   0  0  0  0  0  0
   -1.3970   -0.4380    0.5070 C   0  0  0  0  0  0
   -0.4990   -1.5250   -0.1460 C   0  0  2  0  0  0
   -0.6190   -2.7810    0.7570 C   0  0  0  0  0  0
   -0.2800   -2.5720    1.7780 H   0  0  0  0  0  0
   -0.0290   -3.6230    0.3820 H   0  0  0  0  0  0
   -1.6600   -3.1230    0.8150 H   0  0  0  0  0  0
   -2.4560   -0.7160    0.4290 H   0  0  0  0  0  0
   -1.1780   -0.3820    1.5820 H   0  0  0  0  0  0
    2.0040   -2.0090   -0.8270 C   0  0  0  0  0  0
    4.5580    2.7400   -0.5580 C   0  0  0  0  0  0
    0.9960   -1.0250   -0.1740 C   0  0  1  0  0  0
    1.2750   -0.9990    0.8940 H   0  0  0  0  0  0
    1.6750   -2.3160   -1.8230 H   0  0  0  0  0  0
    2.0550   -2.9230   -0.2220 H   0  0  0  0  0  0
    3.4250   -1.4500   -0.9830 C   0  0  0  0  0  0
    3.5920   -1.1220   -2.0160 H   0  0  0  0  0  0
    4.1480   -2.2580   -0.8160 H   0  0  0  0  0  0
    3.6590   -0.2910   -0.0620 C   0  0  0  0  0  0
    4.5630   -0.3620    0.9300 C   0  0  0  0  0  0
    5.1890   -1.2390    1.0650 H   0  0  0  0  0  0
    4.7000    0.4510    1.6350 H   0  0  0  0  0  0
    2.7230    0.8990   -0.2350 C   0  0  1  0  0  0
    3.3160    2.0250   -1.1280 C   0  0  0  0  0  0
    4.5340    3.7760   -0.9250 H   0  0  0  0  0  0
    5.9140    2.2040   -0.9070 C   0  0  0  0  0  0
    4.4670    2.8080    0.5330 H   0  0  0  0  0  0
    2.5460    2.8000   -1.2320 H   0  0  0  0  0  0
    3.5200    1.6570   -2.1400 H   0  0  0  0  0  0
    2.6200    1.3360    0.7700 H   0  0  0  0  0  0
    6.2640    1.2430   -1.7620 C   0  0  0  0  0  0
    7.7240    1.1330   -1.7120 C   0  0  0  0  0  0
    8.3870    0.3480   -2.3680 O   0  0  0  0  0  0
    8.2100    2.0430   -0.8230 O   0  0  0  0  0  0
    7.1200    2.7760   -0.2610 C   0  0  0  0  0  0
    7.2480    3.8380   -0.4910 H   0  0  0  0  0  0
    7.1150    2.6290    0.8240 H   0  0  0  0  0  0
    5.6480    0.6280   -2.3950 H   0  0  0  0  0  0
   -1.1060   -1.9100   -1.5140 C   0  0  0  0  0  0
   -0.5470   -3.0530   -2.0050 O   0  0  0  0  0  0
   -1.0600   -3.4740   -3.2710 C   0  0  0  0  0  0
   -0.5280   -4.3840   -3.5650 H   0  0  0  0  0  0
   -0.8800   -2.7070   -4.0310 H   0  0  0  0  0  0
   -2.1270   -3.7040   -3.1940 H   0  0  0  0  0  0
   -1.9970   -1.2920   -2.0840 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 33  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 18  1  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 20 22  1  0  0  0
 20 24  1  0  0  0
 20 25  1  0  0  0
 20 26  1  0  0  0
 21 34  1  0  0  0
 21 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 22 23  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
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 33 34  1  0  0  0
 33 40  1  0  0  0
 34 38  1  0  0  0
 34 39  1  0  0  0
 36 41  2  0  0  0
 36 45  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 42 43  2  0  0  0
 42 44  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 49 50  1  0  0  0
 49 55  2  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
M  END
> <s_m_entry_id>
1048

> <s_m_entry_name>
CamMedNP_druglike.1064

> <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>
   346.466

> <r_qp_dipole>
     5.305

> <r_qp_SASA>
   575.131

> <r_qp_FOSA>
   455.647

> <r_qp_FISA>
    87.683

> <r_qp_PISA>
    31.802

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1105.862

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0254500

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8992190

> <r_qp_QPpolrz>
    35.838

> <r_qp_QPlogPC16>
     9.492

> <r_qp_QPlogPoct>
    14.467

> <r_qp_QPlogPw>
     5.959

> <r_qp_QPlogPo/w>
     3.505

> <r_qp_QPlogS>
    -3.847

> <r_qp_CIQPlogS>
    -4.363

> <r_qp_QPlogHERG>
    -3.314

> <r_qp_QPPCaco>
  1460.178

> <r_qp_QPlogBB>
    -0.401

> <r_qp_QPPMDCK>
   744.824

> <r_qp_QPlogKp>
    -2.639

> <r_qp_IP(eV)>
    10.015

> <r_qp_EA(eV)>
     0.352

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.321

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.435

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.11311

$$$$
EDO_UY_50
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
    1.2150    0.7490    0.0710 C   0  0  0  0  0  0
   -0.0070    1.4360    0.0010 C   0  0  0  0  0  0
   -1.2320    0.7370    0.0080 C   0  0  0  0  0  0
   -1.2160   -0.6630    0.0160 C   0  0  0  0  0  0
   -0.0070   -1.3570    0.0500 C   0  0  0  0  0  0
    1.1880   -0.6440    0.0830 C   0  0  0  0  0  0
   -0.0060    2.8140   -0.0070 O   0  0  0  0  0  0
    0.0050    3.3020   -1.3520 C   0  0  0  0  0  0
    0.0090    4.3950   -1.3090 H   0  0  0  0  0  0
   -0.8900    2.9880   -1.9000 H   0  0  0  0  0  0
    0.9060    2.9810   -1.8850 H   0  0  0  0  0  0
    0.0000   -2.4430    0.0630 H   0  0  0  0  0  0
    2.3790   -1.3970    0.1340 O   0  0  0  0  0  0
    3.6270   -0.7760    0.1840 C   0  0  0  0  0  0
    4.6720   -1.4120    0.2190 O   0  0  0  0  0  0
    3.6340    0.6940    0.1990 C   0  0  0  0  0  0
    4.6070    1.1670    0.2580 H   0  0  0  0  0  0
    2.5120    1.4110    0.1470 C   0  0  0  0  0  0
    2.5460    2.4950    0.1700 H   0  0  0  0  0  0
   -2.5200    1.4230    0.0350 C   0  0  0  0  0  0
   -2.5540    2.5030    0.1190 H   0  0  0  0  0  0
   -3.6340    0.6920   -0.0480 C   0  0  0  0  0  0
   -4.5980    1.1950   -0.0450 H   0  0  0  0  0  0
   -3.6260   -0.8140   -0.1580 C   0  0  0  0  0  0
   -4.1420   -1.2300   -1.5410 C   0  0  0  0  0  0
   -3.4830   -0.8570   -2.3340 H   0  0  0  0  0  0
   -5.1540   -0.8550   -1.7310 H   0  0  0  0  0  0
   -4.1550   -2.3220   -1.6410 H   0  0  0  0  0  0
   -4.5320   -1.4040    0.9300 C   0  0  0  0  0  0
   -4.1560   -1.1520    1.9290 H   0  0  0  0  0  0
   -4.5470   -2.4990    0.8740 H   0  0  0  0  0  0
   -5.5620   -1.0410    0.8490 H   0  0  0  0  0  0
   -2.3390   -1.4420    0.0160 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6 13  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
 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
 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 29  1  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
M  END
> <s_m_entry_id>
1049

> <s_m_entry_name>
CamMedNP_druglike.1065

> <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>
   258.273

> <r_qp_dipole>
     7.896

> <r_qp_SASA>
   474.495

> <r_qp_FOSA>
   227.833

> <r_qp_FISA>
    71.948

> <r_qp_PISA>
   174.713

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   819.018

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0761190

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8922010

> <r_qp_QPpolrz>
    27.650

> <r_qp_QPlogPC16>
     7.691

> <r_qp_QPlogPoct>
    11.890

> <r_qp_QPlogPw>
     6.258

> <r_qp_QPlogPo/w>
     2.397

> <r_qp_QPlogS>
    -2.952

> <r_qp_CIQPlogS>
    -3.477

> <r_qp_QPlogHERG>
    -4.110

> <r_qp_QPPCaco>
  2058.796

> <r_qp_QPlogBB>
    -0.099

> <r_qp_QPPMDCK>
  1079.764

> <r_qp_QPlogKp>
    -2.134

> <r_qp_IP(eV)>
     9.057

> <r_qp_EA(eV)>
     0.923

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.117

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.240

> <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>
1

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
2.120162

$$$$
BNG_UY_148
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.3470    0.6540   -0.2130 C   0  0  0  0  0  0
    0.2350    1.2620    0.3830 C   0  0  0  0  0  0
    0.2390    2.3190    0.6340 H   0  0  0  0  0  0
   -0.9030    0.4790    0.6610 C   0  0  0  0  0  0
   -0.8940   -0.8760    0.3310 C   0  0  0  0  0  0
    0.1920   -1.5260   -0.2730 C   0  0  0  0  0  0
    0.3100   -2.8570   -0.6320 O   0  0  0  0  0  0
   -0.8830   -3.6390   -0.5770 C   0  0  0  0  0  0
   -0.5410   -4.9930   -1.1280 C   0  0  0  0  0  0
    0.3170   -5.4520   -0.6380 H   0  0  0  0  0  0
   -1.1430   -5.6720   -2.1240 C   0  0  0  0  0  0
   -0.6270   -7.0250   -2.5430 C   0  0  0  0  0  0
    0.2460   -7.3380   -1.9610 H   0  0  0  0  0  0
   -0.3340   -7.0080   -3.5980 H   0  0  0  0  0  0
   -1.4040   -7.7850   -2.4100 H   0  0  0  0  0  0
   -2.3380   -5.2020   -2.9060 C   0  0  0  0  0  0
   -3.1450   -5.9390   -2.8370 H   0  0  0  0  0  0
   -2.0720   -5.0810   -3.9610 H   0  0  0  0  0  0
   -2.7440   -4.2500   -2.5570 H   0  0  0  0  0  0
   -1.6750   -3.1530   -1.1510 H   0  0  0  0  0  0
   -1.1940   -3.7680    0.4660 H   0  0  0  0  0  0
    1.3090   -0.7080   -0.5230 C   0  0  0  0  0  0
   -2.1730    0.7360    1.2440 C   0  0  0  0  0  0
   -2.5450    1.6770    1.6220 H   0  0  0  0  0  0
   -2.8500   -0.4590    1.2390 C   0  0  0  0  0  0
   -3.8310   -0.7650    1.5720 H   0  0  0  0  0  0
   -2.0860   -1.4370    0.6920 O   0  0  0  0  0  0
    2.4390   -1.3200   -1.1260 O   0  0  0  0  0  0
    3.5960   -0.6060   -1.4240 C   0  0  0  0  0  0
    3.5940    0.8240   -1.0840 C   0  0  0  0  0  0
    2.5460    1.4190   -0.5180 C   0  0  0  0  0  0
    4.5740   -1.1280   -1.9430 O   0  0  0  0  0  0
    4.4980    1.3720   -1.3210 H   0  0  0  0  0  0
    2.5710    2.4760   -0.2770 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 22  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 22 28  1  0  0  0
 23 24  1  0  0  0
 23 25  2  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 32  2  0  0  0
 30 31  2  0  0  0
 30 33  1  0  0  0
 31 34  1  0  0  0
M  END
> <s_m_entry_id>
1050

> <s_m_entry_name>
CamMedNP_druglike.1066

> <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>
   270.284

> <r_qp_dipole>
     7.797

> <r_qp_SASA>
   533.138

> <r_qp_FOSA>
   202.841

> <r_qp_FISA>
    72.022

> <r_qp_PISA>
   258.275

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   895.135

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0679190

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8425290

> <r_qp_QPpolrz>
    30.210

> <r_qp_QPlogPC16>
     8.773

> <r_qp_QPlogPoct>
    12.481

> <r_qp_QPlogPw>
     6.281

> <r_qp_QPlogPo/w>
     3.113

> <r_qp_QPlogS>
    -3.868

> <r_qp_CIQPlogS>
    -3.853

> <r_qp_QPlogHERG>
    -5.312

> <r_qp_QPPCaco>
  2055.493

> <r_qp_QPlogBB>
    -0.294

> <r_qp_QPPMDCK>
  1077.892

> <r_qp_QPlogKp>
    -1.649

> <r_qp_IP(eV)>
     8.829

> <r_qp_EA(eV)>
     0.933

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.086

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.742

> <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>
20

> <r_qp_Jm>
0.821389

$$$$
EDO_UY_48
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
    1.3750    0.5160    1.0040 C   0  0  0  0  0  0
    0.3220    1.4330    1.1060 C   0  0  0  0  0  0
    0.4870    2.4390    1.4820 H   0  0  0  0  0  0
   -0.9710    1.0330    0.7160 C   0  0  0  0  0  0
   -1.1660   -0.2620    0.2340 C   0  0  0  0  0  0
   -2.4860   -0.4340   -0.0750 O   0  0  0  0  0  0
   -3.1260    0.7300    0.1970 C   0  0  0  0  0  0
   -4.1880    0.7360   -0.0040 H   0  0  0  0  0  0
   -0.1420   -1.2100    0.1060 C   0  0  0  0  0  0
   -0.2260   -2.5140   -0.3490 O   0  0  0  0  0  0
   -1.4560   -2.8960   -0.9620 C   0  0  0  0  0  0
   -1.2640   -4.2880   -1.4920 C   0  0  0  0  0  0
   -0.8940   -4.9860   -0.7410 H   0  0  0  0  0  0
   -1.4790   -4.7500   -2.7390 C   0  0  0  0  0  0
   -1.9920   -3.9370   -3.8950 C   0  0  0  0  0  0
   -2.2580   -2.9130   -3.6290 H   0  0  0  0  0  0
   -2.8920   -4.4030   -4.3100 H   0  0  0  0  0  0
   -1.2360   -3.8880   -4.6850 H   0  0  0  0  0  0
   -1.2000   -6.1920   -3.0750 C   0  0  0  0  0  0
   -0.4510   -6.2570   -3.8710 H   0  0  0  0  0  0
   -2.1160   -6.6850   -3.4180 H   0  0  0  0  0  0
   -0.8220   -6.7560   -2.2160 H   0  0  0  0  0  0
   -1.7130   -2.1900   -1.7560 H   0  0  0  0  0  0
   -2.2520   -2.9280   -0.2100 H   0  0  0  0  0  0
    1.1300   -0.7700    0.5180 C   0  0  0  0  0  0
    2.2000   -1.6970    0.4170 O   0  0  0  0  0  0
    3.5010   -1.3670    0.7900 C   0  0  0  0  0  0
    4.4280   -2.1620    0.7070 O   0  0  0  0  0  0
    3.7170   -0.0040    1.2940 C   0  0  0  0  0  0
    4.7320    0.2430    1.5790 H   0  0  0  0  0  0
    2.7270    0.8810    1.3970 C   0  0  0  0  0  0
    2.9140    1.8820    1.7730 H   0  0  0  0  0  0
   -2.2440    1.6630    0.6840 C   0  0  0  0  0  0
   -2.4860    2.6730    0.9820 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4 33  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 33  2  0  0  0
  9 10  1  0  0  0
  9 25  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 14 15  1  0  0  0
 14 19  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
 19 21  1  0  0  0
 19 22  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
M  END
> <s_m_entry_id>
1051

> <s_m_entry_name>
CamMedNP_druglike.1067

> <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>
   270.284

> <r_qp_dipole>
     7.796

> <r_qp_SASA>
   535.718

> <r_qp_FOSA>
   206.992

> <r_qp_FISA>
    71.999

> <r_qp_PISA>
   256.726

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   896.177

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0678240

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8391220

> <r_qp_QPpolrz>
    30.236

> <r_qp_QPlogPC16>
     8.759

> <r_qp_QPlogPoct>
    12.476

> <r_qp_QPlogPw>
     6.276

> <r_qp_QPlogPo/w>
     3.118

> <r_qp_QPlogS>
    -3.917

> <r_qp_CIQPlogS>
    -3.853

> <r_qp_QPlogHERG>
    -5.359

> <r_qp_QPPCaco>
  2056.505

> <r_qp_QPlogBB>
    -0.299

> <r_qp_QPPMDCK>
  1078.465

> <r_qp_QPlogKp>
    -1.654

> <r_qp_IP(eV)>
     8.828

> <r_qp_EA(eV)>
     0.933

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.089

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.749

> <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>
20

> <r_qp_Jm>
0.725474

$$$$
PTA_UDS_299
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
   -2.6110   -1.7580    1.1640 C   0  0  2  0  0  0
   -2.6170   -2.7590    0.7090 H   0  0  0  0  0  0
   -1.1710   -1.3380    1.3920 C   0  0  0  0  0  0
   -3.3300   -0.7550    0.2800 C   0  0  0  0  0  0
   -3.3960    0.2380    0.7390 H   0  0  0  0  0  0
   -2.8250   -0.6620   -0.6880 H   0  0  0  0  0  0
   -4.7330   -1.2500    0.0530 C   0  0  0  0  0  0
   -5.3860   -1.9290    1.1960 C   0  0  0  0  0  0
   -5.2950   -1.0480   -1.0200 O   0  0  0  0  0  0
   -6.7420   -2.2960    1.1970 C   0  0  0  0  0  0
   -7.4730   -2.0420    0.0680 O   0  0  0  0  0  0
   -8.8440   -2.4160    0.0490 C   0  0  0  0  0  0
   -9.2510   -2.1430   -0.9290 H   0  0  0  0  0  0
   -9.4120   -1.8690    0.8090 H   0  0  0  0  0  0
   -8.9600   -3.4980    0.1670 H   0  0  0  0  0  0
   -7.2810   -2.8890    2.3480 C   0  0  0  0  0  0
   -8.3240   -3.1880    2.3970 H   0  0  0  0  0  0
   -6.5000   -3.1120    3.4890 C   0  0  0  0  0  0
   -7.1680   -3.6890    4.5340 O   0  0  0  0  0  0
   -6.4200   -3.9430    5.7170 C   0  0  0  0  0  0
   -7.0940   -4.4040    6.4460 H   0  0  0  0  0  0
   -6.0440   -3.0120    6.1540 H   0  0  0  0  0  0
   -5.6050   -4.6490    5.5250 H   0  0  0  0  0  0
   -5.1580   -2.7460    3.4780 C   0  0  0  0  0  0
   -4.5150   -2.9010    4.3380 H   0  0  0  0  0  0
   -4.6020   -2.1720    2.3330 C   0  0  0  0  0  0
   -3.2700   -1.8580    2.4330 O   0  0  0  0  0  0
   -0.8420   -0.3340    2.3160 C   0  0  0  0  0  0
   -1.6210    0.1480    2.9040 H   0  0  0  0  0  0
    0.4850    0.0590    2.4990 C   0  0  0  0  0  0
    0.7250    0.8360    3.2200 H   0  0  0  0  0  0
    1.5000   -0.5430    1.7570 C   0  0  0  0  0  0
    2.5320   -0.2360    1.8990 H   0  0  0  0  0  0
    1.1880   -1.5370    0.8320 C   0  0  0  0  0  0
    1.9780   -2.0050    0.2510 H   0  0  0  0  0  0
   -0.1400   -1.9310    0.6480 C   0  0  0  0  0  0
   -0.3600   -2.7060   -0.0840 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 27  1  0  0  0
  3 28  2  0  0  0
  3 36  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  2  0  0  0
  8 10  2  0  0  0
  8 26  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
 18 24  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
 24 26  2  0  0  0
 26 27  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  2  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 34 35  1  0  0  0
 34 36  2  0  0  0
 36 37  1  0  0  0
M  END
> <s_m_entry_id>
1052

> <s_m_entry_name>
CamMedNP_druglike.1068

> <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>
   284.311

> <r_qp_dipole>
     3.875

> <r_qp_SASA>
   539.559

> <r_qp_FOSA>
   234.137

> <r_qp_FISA>
    45.031

> <r_qp_PISA>
   260.391

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   924.013

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0162520

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8503110

> <r_qp_QPpolrz>
    32.028

> <r_qp_QPlogPC16>
     8.917

> <r_qp_QPlogPoct>
    12.612

> <r_qp_QPlogPw>
     6.840

> <r_qp_QPlogPo/w>
     3.247

> <r_qp_QPlogS>
    -3.917

> <r_qp_CIQPlogS>
    -3.969

> <r_qp_QPlogHERG>
    -5.196

> <r_qp_QPPCaco>
  3705.711

> <r_qp_QPlogBB>
     0.028

> <r_qp_QPPMDCK>
  2038.134

> <r_qp_QPlogKp>
    -1.240

> <r_qp_IP(eV)>
     9.259

> <r_qp_EA(eV)>
     0.310

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     0.079

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.846

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
2.102443

$$$$
UB_MBA_61
                    3D
 Structure written by MMmdl.
 30 34  0  0  1  0            999 V2000
    1.5930   -4.0780    0.5840 C   0  0  0  0  0  0
    2.5650   -3.6090    0.4510 H   0  0  0  0  0  0
    0.4560   -3.2810    0.7730 C   0  0  0  0  0  0
    0.6180   -2.2080    0.7760 H   0  0  0  0  0  0
   -0.8260   -3.8360    0.9500 C   0  0  0  0  0  0
   -0.9020   -5.2440    0.9260 C   0  0  0  0  0  0
    0.2360   -6.0470    0.7360 C   0  0  0  0  0  0
    0.1510   -7.1320    0.7220 H   0  0  0  0  0  0
    1.4830   -5.4610    0.5660 C   0  0  0  0  0  0
    2.3640   -6.0800    0.4190 H   0  0  0  0  0  0
   -2.0600   -3.0310    1.1530 C   0  0  0  0  0  0
   -3.3040   -3.7060    1.3210 C   0  0  0  0  0  0
   -3.4150   -5.0980    1.3030 C   0  0  0  0  0  0
   -2.2030   -5.9210    1.1020 C   0  0  0  0  0  0
   -2.1210   -1.6370    1.1980 C   0  0  0  0  0  0
   -1.0810   -0.7620    1.0650 O   0  0  0  0  0  0
   -1.7340    0.5130    1.1940 C   0  0  0  0  0  0
   -1.2940    1.0500    2.0420 H   0  0  0  0  0  0
   -1.5560    1.0930    0.2810 H   0  0  0  0  0  0
   -3.3050   -0.9540    1.3910 C   0  0  0  0  0  0
   -3.1500    0.3990    1.4020 O   0  0  0  0  0  0
   -4.5110   -1.5950    1.5540 C   0  0  0  0  0  0
   -5.4170   -1.0160    1.7030 H   0  0  0  0  0  0
   -4.5200   -2.9910    1.5200 C   0  0  0  0  0  0
   -5.7210   -3.6900    1.6810 C   0  0  0  0  0  0
   -6.6640   -3.1750    1.8340 H   0  0  0  0  0  0
   -6.6040   -5.6530    1.7630 H   0  0  0  0  0  0
   -2.2620   -7.1470    1.0800 O   0  0  0  0  0  0
   -5.6950   -5.0720    1.6420 C   0  0  0  0  0  0
   -4.5740   -5.7910    1.4580 N   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 14  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 13 30  2  0  0  0
 14 28  2  0  0  0
 15 16  1  0  0  0
 15 20  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 21  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
 25 26  1  0  0  0
 25 29  2  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
M  END
> <s_m_entry_id>
1053

> <s_m_entry_name>
CamMedNP_druglike.1069

> <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>
   275.263

> <r_qp_dipole>
     5.755

> <r_qp_SASA>
   449.352

> <r_qp_FOSA>
    70.950

> <r_qp_FISA>
    64.787

> <r_qp_PISA>
   313.615

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   780.912

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0424170

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9126680

> <r_qp_QPpolrz>
    28.093

> <r_qp_QPlogPC16>
     8.392

> <r_qp_QPlogPoct>
    12.119

> <r_qp_QPlogPw>
     7.807

> <r_qp_QPlogPo/w>
     2.117

> <r_qp_QPlogS>
    -2.376

> <r_qp_CIQPlogS>
    -3.965

> <r_qp_QPlogHERG>
    -4.441

> <r_qp_QPPCaco>
  2407.255

> <r_qp_QPlogBB>
     0.045

> <r_qp_QPPMDCK>
  1278.587

> <r_qp_QPlogKp>
    -1.609

> <r_qp_IP(eV)>
     8.897

> <r_qp_EA(eV)>
     1.744

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
    -0.319

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.993

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
21

> <r_qp_Jm>
28.494637

$$$$
SO_UY_030
                    3D
 Structure written by MMmdl.
 35 36  0  0  1  0            999 V2000
    1.3560    0.7220    0.0210 C   0  0  0  0  0  0
    0.4460    1.5760    0.6530 C   0  0  0  0  0  0
    0.7390    2.6090    0.8180 H   0  0  0  0  0  0
   -0.8080    1.1030    1.0740 C   0  0  0  0  0  0
   -1.7270    1.8680    1.7430 O   0  0  0  0  0  0
   -1.3870    3.2160    2.0410 C   0  0  0  0  0  0
   -2.2280    3.6600    2.5820 H   0  0  0  0  0  0
   -1.2380    3.7960    1.1250 H   0  0  0  0  0  0
   -0.5080    3.2670    2.6920 H   0  0  0  0  0  0
   -1.1490   -0.2420    0.8280 C   0  0  0  0  0  0
   -2.3240   -0.8530    1.1920 O   0  0  0  0  0  0
   -3.5160   -0.0970    0.9550 C   0  0  0  0  0  0
   -4.6320   -1.0840    0.7620 C   0  0  0  0  0  0
   -4.6810   -1.8360    1.5490 H   0  0  0  0  0  0
   -5.5350   -1.1480   -0.2360 C   0  0  0  0  0  0
   -6.5720   -2.2420   -0.2570 C   0  0  0  0  0  0
   -6.4760   -2.9250    0.5940 H   0  0  0  0  0  0
   -6.4770   -2.8370   -1.1720 H   0  0  0  0  0  0
   -7.5780   -1.8110   -0.2250 H   0  0  0  0  0  0
   -5.6280   -0.1920   -1.3930 C   0  0  0  0  0  0
   -4.9230    0.6390   -1.3320 H   0  0  0  0  0  0
   -6.6320    0.2430   -1.4400 H   0  0  0  0  0  0
   -5.4380   -0.7200   -2.3330 H   0  0  0  0  0  0
   -3.3980    0.5620    0.0900 H   0  0  0  0  0  0
   -3.7470    0.4980    1.8450 H   0  0  0  0  0  0
   -0.2300   -1.1010    0.2190 C   0  0  0  0  0  0
   -0.4840   -2.1440    0.0530 H   0  0  0  0  0  0
    1.0060   -0.6080   -0.1820 C   0  0  0  0  0  0
    1.8960   -1.5060   -0.8020 O   0  0  0  0  0  0
    3.1560   -1.0880   -1.2290 C   0  0  0  0  0  0
    3.9500   -1.8510   -1.7660 O   0  0  0  0  0  0
    3.5020    0.3250   -1.0070 C   0  0  0  0  0  0
    4.4830    0.6350   -1.3470 H   0  0  0  0  0  0
    2.6640    1.1800   -0.4220 C   0  0  0  0  0  0
    2.9410    2.2170   -0.2680 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  1 34  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 26  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 15  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  2  0  0  0
 34 35  1  0  0  0
M  END
> <s_m_entry_id>
1054

> <s_m_entry_name>
CamMedNP_druglike.1070

> <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>
   260.289

> <r_qp_dipole>
     7.957

> <r_qp_SASA>
   527.636

> <r_qp_FOSA>
   290.041

> <r_qp_FISA>
    71.878

> <r_qp_PISA>
   165.717

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   892.913

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0708980

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8499040

> <r_qp_QPpolrz>
    28.595

> <r_qp_QPlogPC16>
     8.128

> <r_qp_QPlogPoct>
    11.929

> <r_qp_QPlogPw>
     5.663

> <r_qp_QPlogPo/w>
     2.869

> <r_qp_QPlogS>
    -3.470

> <r_qp_CIQPlogS>
    -3.345

> <r_qp_QPlogHERG>
    -4.751

> <r_qp_QPPCaco>
  2061.961

> <r_qp_QPlogBB>
    -0.341

> <r_qp_QPPMDCK>
  1081.559

> <r_qp_QPlogKp>
    -1.876

> <r_qp_IP(eV)>
     9.045

> <r_qp_EA(eV)>
     0.951

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.030

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.832

> <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>
19

> <r_qp_Jm>
1.171517

$$$$
OTH_AS_001
                    3D
 Structure written by MMmdl.
 33 34  0  0  1  0            999 V2000
    1.7780    0.9650    1.5220 C   0  0  0  0  0  0
    0.6920    1.8240    1.6800 C   0  0  0  0  0  0
    0.8600    2.8840    1.8640 H   0  0  0  0  0  0
   -0.6250    1.3340    1.5870 C   0  0  0  0  0  0
   -1.7850    2.3000    1.7200 C   0  0  0  0  0  0
   -2.5720    1.8180    2.3110 H   0  0  0  0  0  0
   -1.4640    3.1910    2.2730 H   0  0  0  0  0  0
   -0.8490   -0.0340    1.3200 C   0  0  0  0  0  0
   -2.1630   -0.4150    1.2320 O   0  0  0  0  0  0
   -2.4300   -1.7580    0.8460 C   0  0  0  0  0  0
   -3.5150   -1.8740    0.7710 H   0  0  0  0  0  0
   -2.0720   -2.4630    1.6040 H   0  0  0  0  0  0
   -2.0030   -1.9800   -0.1370 H   0  0  0  0  0  0
    0.2410   -0.8930    1.1690 C   0  0  0  0  0  0
    0.1210   -1.9520    0.9700 H   0  0  0  0  0  0
    1.5340   -0.3810    1.2700 C   0  0  0  0  0  0
    2.6000   -1.2870    1.0970 O   0  0  0  0  0  0
    3.9250   -0.8580    1.1630 C   0  0  0  0  0  0
    4.8660   -1.6260    1.0070 O   0  0  0  0  0  0
    4.1540    0.5700    1.4330 C   0  0  0  0  0  0
    5.1890    0.8870    1.4850 H   0  0  0  0  0  0
    3.1510    1.4310    1.6030 C   0  0  0  0  0  0
    3.3430    2.4810    1.8000 H   0  0  0  0  0  0
   -2.3410    2.7530    0.3770 C   0  0  0  0  0  0
   -3.6760    3.4340    0.3300 C   0  0  0  0  0  0
   -4.2210    3.7000   -1.0440 C   0  0  0  0  0  0
   -5.2070    4.1770   -1.0090 H   0  0  0  0  0  0
   -4.3280    2.7640   -1.6020 H   0  0  0  0  0  0
   -3.5530    4.3660   -1.6010 H   0  0  0  0  0  0
   -4.3360    3.7970    1.4370 C   0  0  0  0  0  0
   -5.3010    4.2940    1.3680 H   0  0  0  0  0  0
   -3.9670    3.6360    2.4430 H   0  0  0  0  0  0
   -1.7160    2.6060   -0.6730 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 16  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  8  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 24  1  0  0  0
  8  9  1  0  0  0
  8 14  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  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  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
 24 25  1  0  0  0
 24 33  2  0  0  0
 25 26  1  0  0  0
 25 30  2  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
M  END
> <s_m_entry_id>
1055

> <s_m_entry_name>
CamMedNP_druglike.1071

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   258.273

> <r_qp_dipole>
     8.079

> <r_qp_SASA>
   512.604

> <r_qp_FOSA>
   235.547

> <r_qp_FISA>
    99.968

> <r_qp_PISA>
   177.088

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   872.344

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0748280

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8613410

> <r_qp_QPpolrz>
    27.880

> <r_qp_QPlogPC16>
     8.254

> <r_qp_QPlogPoct>
    12.596

> <r_qp_QPlogPw>
     7.126

> <r_qp_QPlogPo/w>
     1.945

> <r_qp_QPlogS>
    -2.531

> <r_qp_CIQPlogS>
    -2.722

> <r_qp_QPlogHERG>
    -4.620

> <r_qp_QPPCaco>
  1116.604

> <r_qp_QPlogBB>
    -0.576

> <r_qp_QPPMDCK>
   557.344

> <r_qp_QPlogKp>
    -2.354

> <r_qp_IP(eV)>
     9.177

> <r_qp_EA(eV)>
     0.823

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.424

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.886

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.864

> <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>
19

> <r_qp_Jm>
3.365802

$$$$
PTA_UDS_043
                    3D
 Structure written by MMmdl.
 31 33  0  0  1  0            999 V2000
    1.2380    0.7410   -0.1430 C   0  0  0  0  0  0
   -0.0360    1.4710   -0.2790 C   0  0  0  0  0  0
   -0.1080    2.6730   -0.5040 O   0  0  0  0  0  0
   -1.2770    0.7020   -0.1350 C   0  0  0  0  0  0
   -1.1940   -0.6590    0.1200 C   0  0  0  0  0  0
   -0.0130   -1.3370    0.2470 O   0  0  0  0  0  0
    1.1600   -0.6330    0.1150 C   0  0  0  0  0  0
   -2.5220    1.3260   -0.2520 C   0  0  0  0  0  0
   -2.5830    2.3940   -0.4520 H   0  0  0  0  0  0
   -3.6980    0.5840   -0.1140 C   0  0  0  0  0  0
   -4.8490    1.3100   -0.2500 O   0  0  0  0  0  0
   -6.0760    0.6030   -0.1170 C   0  0  0  0  0  0
   -6.8910    1.3210   -0.2510 H   0  0  0  0  0  0
   -6.1760    0.1700    0.8840 H   0  0  0  0  0  0
   -6.1760   -0.1630   -0.8920 H   0  0  0  0  0  0
   -3.6150   -0.7860    0.1430 C   0  0  0  0  0  0
   -4.5010   -1.4020    0.2580 H   0  0  0  0  0  0
   -2.3650   -1.4050    0.2590 C   0  0  0  0  0  0
   -2.3090   -2.4730    0.4590 H   0  0  0  0  0  0
    2.3240   -1.3910    0.2560 C   0  0  0  0  0  0
    2.2620   -2.4580    0.4560 H   0  0  0  0  0  0
    3.5680   -0.7820    0.1420 C   0  0  0  0  0  0
    4.4760   -1.3710    0.2520 H   0  0  0  0  0  0
    3.6530    0.5880   -0.1150 C   0  0  0  0  0  0
    4.6460    1.0200   -0.1960 H   0  0  0  0  0  0
    2.4940    1.3650   -0.2600 C   0  0  0  0  0  0
    2.5150    2.7090   -0.5120 O   0  0  0  0  0  0
    3.7720    3.3580   -0.6340 C   0  0  0  0  0  0
    3.5840    4.4170   -0.8320 H   0  0  0  0  0  0
    4.3430    2.9580   -1.4790 H   0  0  0  0  0  0
    4.3440    3.2910    0.2980 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 10  2  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
 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
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
M  END
> <s_m_entry_id>
1056

> <s_m_entry_name>
CamMedNP_druglike.1072

> <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>
   256.257

> <r_qp_dipole>
     3.674

> <r_qp_SASA>
   477.294

> <r_qp_FOSA>
   185.247

> <r_qp_FISA>
    41.312

> <r_qp_PISA>
   250.734

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   805.294

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0167610

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8770320

> <r_qp_QPpolrz>
    27.184

> <r_qp_QPlogPC16>
     7.777

> <r_qp_QPlogPoct>
    10.807

> <r_qp_QPlogPw>
     6.353

> <r_qp_QPlogPo/w>
     2.609

> <r_qp_QPlogS>
    -2.842

> <r_qp_CIQPlogS>
    -3.499

> <r_qp_QPlogHERG>
    -4.717

> <r_qp_QPPCaco>
  4019.174

> <r_qp_QPlogBB>
     0.085

> <r_qp_QPPMDCK>
  2225.104

> <r_qp_QPlogKp>
    -1.206

> <r_qp_IP(eV)>
     8.825

> <r_qp_EA(eV)>
     0.633

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.199

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.071

> <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>
19

> <r_qp_Jm>
22.969876

$$$$
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>
1057

> <s_m_entry_name>
CamMedNP_druglike.1073

> <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

$$$$
BNG_UY_025
                    3D
 Structure written by MMmdl.
 24 26  0  0  1  0            999 V2000
    0.9270    1.0740   -0.8230 C   0  0  0  0  0  0
    0.1940    1.4930    0.3040 C   0  0  0  0  0  0
    0.3050    2.7960    0.7450 O   0  0  0  0  0  0
   -0.8440    3.5480    0.3550 C   0  0  0  0  0  0
   -0.6560    4.5970    0.6010 H   0  0  0  0  0  0
   -1.7340    3.2270    0.9060 H   0  0  0  0  0  0
   -1.0200    3.4810   -0.7250 H   0  0  0  0  0  0
   -0.5770    0.5480    1.0180 C   0  0  0  0  0  0
   -0.6240   -0.7590    0.5460 C   0  0  0  0  0  0
    0.0510   -1.2110   -0.5830 C   0  0  0  0  0  0
   -0.0140   -2.2400   -0.9150 H   0  0  0  0  0  0
    0.8300   -0.2560   -1.2410 C   0  0  0  0  0  0
    1.5370   -0.7090   -2.3780 O   0  0  0  0  0  0
    2.3570    0.1440   -3.1140 C   0  0  0  0  0  0
    2.9720   -0.2340   -4.1030 O   0  0  0  0  0  0
    2.4550    1.5340   -2.6480 C   0  0  0  0  0  0
    3.1020    2.1870   -3.2210 H   0  0  0  0  0  0
    1.7900    1.9740   -1.5800 C   0  0  0  0  0  0
    1.8860    3.0040   -1.2540 H   0  0  0  0  0  0
   -1.3820    0.5580    2.1910 C   0  0  0  0  0  0
   -1.5790    1.3980    2.8420 H   0  0  0  0  0  0
   -1.8690   -0.7190    2.3420 C   0  0  0  0  0  0
   -2.5140   -1.1930    3.0680 H   0  0  0  0  0  0
   -1.4160   -1.5240    1.3470 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 12  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  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 24  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
 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
 20 21  1  0  0  0
 20 22  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
M  END
> <s_m_entry_id>
1058

> <s_m_entry_name>
CamMedNP_druglike.1074

> <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>
   378.881

> <r_qp_FOSA>
    78.858

> <r_qp_FISA>
    71.952

> <r_qp_PISA>
   228.071

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   641.965

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0826940

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9498820

> <r_qp_QPpolrz>
    21.073

> <r_qp_QPlogPC16>
     6.796

> <r_qp_QPlogPoct>
     9.722

> <r_qp_QPlogPw>
     6.145

> <r_qp_QPlogPo/w>
     1.426

> <r_qp_QPlogS>
    -1.271

> <r_qp_CIQPlogS>
    -2.704

> <r_qp_QPlogHERG>
    -3.431

> <r_qp_QPPCaco>
  2058.633

> <r_qp_QPlogBB>
    -0.028

> <r_qp_QPPMDCK>
  1079.672

> <r_qp_QPlogKp>
    -1.946

> <r_qp_IP(eV)>
     9.171

> <r_qp_EA(eV)>
     1.096

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.564

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.603

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.658

> <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>
131.222439

$$$$
EDO_UY_47
                    3D
 Structure written by MMmdl.
 24 26  0  0  1  0            999 V2000
    1.3150    0.5600    0.5970 C   0  0  0  0  0  0
    0.2870    1.4820    0.8720 C   0  0  0  0  0  0
    0.6010    2.8090    1.0860 O   0  0  0  0  0  0
    0.5460    3.1080    2.4820 C   0  0  0  0  0  0
    0.9280    4.1240    2.6200 H   0  0  0  0  0  0
    1.1780    2.4270    3.0630 H   0  0  0  0  0  0
   -0.4830    3.0820    2.8530 H   0  0  0  0  0  0
   -1.0580    1.0510    0.8360 C   0  0  0  0  0  0
   -1.3150   -0.2920    0.5810 C   0  0  0  0  0  0
   -2.6560   -0.5290    0.5940 O   0  0  0  0  0  0
   -3.2660    0.6590    0.8440 C   0  0  0  0  0  0
   -4.3450    0.6300    0.8790 H   0  0  0  0  0  0
   -0.3340   -1.2480    0.3420 C   0  0  0  0  0  0
   -0.5790   -2.2840    0.1470 H   0  0  0  0  0  0
    0.9810   -0.7750    0.3510 C   0  0  0  0  0  0
    1.9860   -1.7340    0.0890 O   0  0  0  0  0  0
    3.3360   -1.3860    0.0590 C   0  0  0  0  0  0
    4.2160   -2.2070   -0.1630 O   0  0  0  0  0  0
    3.6610    0.0250    0.3060 C   0  0  0  0  0  0
    4.7120    0.2870    0.2710 H   0  0  0  0  0  0
    2.7230    0.9370    0.5570 C   0  0  0  0  0  0
    2.9920    1.9740    0.7300 H   0  0  0  0  0  0
   -2.3340    1.6590    0.9950 C   0  0  0  0  0  0
   -2.5420    2.7000    1.1960 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  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 23  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 23  2  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
 23 24  1  0  0  0
M  END
> <s_m_entry_id>
1059

> <s_m_entry_name>
CamMedNP_druglike.1075

> <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>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   216.193

> <r_qp_dipole>
     7.279

> <r_qp_SASA>
   378.257

> <r_qp_FOSA>
    78.852

> <r_qp_FISA>
    71.940

> <r_qp_PISA>
   227.465

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   640.764

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0826980

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9502610

> <r_qp_QPpolrz>
    21.020

> <r_qp_QPlogPC16>
     6.783

> <r_qp_QPlogPoct>
     9.702

> <r_qp_QPlogPw>
     6.139

> <r_qp_QPlogPo/w>
     1.418

> <r_qp_QPlogS>
    -1.259

> <r_qp_CIQPlogS>
    -2.704

> <r_qp_QPlogHERG>
    -3.422

> <r_qp_QPPCaco>
  2059.169

> <r_qp_QPlogBB>
    -0.028

> <r_qp_QPPMDCK>
  1079.976

> <r_qp_QPlogKp>
    -1.948

> <r_qp_IP(eV)>
     9.170

> <r_qp_EA(eV)>
     1.095

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.567

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.555

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.682

> <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>
134.248555

$$$$
SE_UB_007_27A
                    3D
 Structure written by MMmdl.
 24 26  0  0  1  0            999 V2000
    1.1920    0.7850   -0.2490 C   0  0  0  0  0  0
   -0.1770    1.1290   -0.4320 C   0  0  0  0  0  0
   -0.6140    2.1160   -0.3890 H   0  0  0  0  0  0
   -0.8440   -0.0450   -0.6780 C   0  0  0  0  0  0
   -1.8780   -0.2920   -0.8740 H   0  0  0  0  0  0
    0.0160   -1.0920   -0.6660 O   0  0  0  0  0  0
    1.2660   -0.5990   -0.4130 C   0  0  0  0  0  0
    2.4570   -1.3350   -0.3310 C   0  0  0  0  0  0
    2.4850   -2.4080   -0.4470 H   0  0  0  0  0  0
    3.6140   -0.5690   -0.0860 C   0  0  0  0  0  0
    3.6030    0.8190    0.0840 C   0  0  0  0  0  0
    2.3750    1.5020    0.0320 C   0  0  0  0  0  0
    2.3510    2.8740    0.1700 O   0  0  0  0  0  0
    1.9370    3.2300    1.4910 C   0  0  0  0  0  0
    2.0470    4.3130    1.5950 H   0  0  0  0  0  0
    2.5650    2.7510    2.2500 H   0  0  0  0  0  0
    0.8840    2.9800    1.6570 H   0  0  0  0  0  0
    4.8460   -1.2760   -0.0160 O   0  0  0  0  0  0
    6.0610   -0.6350    0.2090 C   0  0  0  0  0  0
    7.1210   -1.2430    0.2740 O   0  0  0  0  0  0
    6.0130    0.8230    0.3650 C   0  0  0  0  0  0
    6.9620    1.3190    0.5290 H   0  0  0  0  0  0
    4.8710    1.5060    0.3080 C   0  0  0  0  0  0
    4.8680    2.5850    0.4210 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  7  2  0  0  0
  1 12  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
  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 18  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 13  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
 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>
1060

> <s_m_entry_name>
CamMedNP_druglike.1076

> <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>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   216.193

> <r_qp_dipole>
     7.262

> <r_qp_SASA>
   378.280

> <r_qp_FOSA>
    78.947

> <r_qp_FISA>
    71.203

> <r_qp_PISA>
   228.131

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   641.232

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0822530

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9506660

> <r_qp_QPpolrz>
    21.045

> <r_qp_QPlogPC16>
     6.792

> <r_qp_QPlogPoct>
     9.703

> <r_qp_QPlogPw>
     6.139

> <r_qp_QPlogPo/w>
     1.427

> <r_qp_QPlogS>
    -1.259

> <r_qp_CIQPlogS>
    -2.704

> <r_qp_QPlogHERG>
    -3.418

> <r_qp_QPPCaco>
  2092.577

> <r_qp_QPlogBB>
    -0.022

> <r_qp_QPPMDCK>
  1098.927

> <r_qp_QPlogKp>
    -1.932

> <r_qp_IP(eV)>
     9.163

> <r_qp_EA(eV)>
     1.098

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.566

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.733

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.616

> <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>
139.123577

$$$$
LBS_UY_113
                    3D
 Structure written by MMmdl.
 42 46  0  0  1  0            999 V2000
    1.5370    0.3260    0.2550 C   0  0  0  0  0  0
    0.2690    0.7710    0.6450 C   0  0  0  0  0  0
    0.1360    1.7710    1.0540 H   0  0  0  0  0  0
   -0.8370   -0.0680    0.5050 C   0  0  0  0  0  0
   -1.8220    0.2760    0.8120 H   0  0  0  0  0  0
   -0.6810   -1.3420   -0.0390 C   0  0  0  0  0  0
   -1.5440   -1.9940   -0.1540 H   0  0  0  0  0  0
    0.5820   -1.7800   -0.4420 C   0  0  0  0  0  0
    0.6920   -2.7740   -0.8700 H   0  0  0  0  0  0
    1.6940   -0.9440   -0.2900 C   0  0  0  0  0  0
    3.0120   -1.4210   -0.7220 C   0  0  0  0  0  0
    3.1220   -2.3810   -1.4740 O   0  0  0  0  0  0
    4.1680   -0.7170   -0.1600 C   0  0  0  0  0  0
    4.0900    0.6430    0.5000 C   0  0  2  0  0  0
    4.3650    0.3880    1.9000 O   0  0  0  0  0  0
    2.6840    1.2470    0.3400 C   0  0  0  0  0  0
    2.4540    2.4500    0.2570 O   0  0  0  0  0  0
    5.3670   -1.3110   -0.1000 C   0  0  0  0  0  0
    5.5770   -2.3000   -0.4900 H   0  0  0  0  0  0
    6.3460   -0.5680    0.7590 C   0  0  1  0  0  0
    7.2740   -1.1370    0.8920 H   0  0  0  0  0  0
    6.6190    0.8770    0.2600 C   0  0  1  0  0  0
    7.2860    0.8830   -0.6100 H   0  0  0  0  0  0
    5.2350    1.5620   -0.0780 C   0  0  1  0  0  0
    5.1130    1.7150   -1.6160 C   0  0  0  0  0  0
    4.1560    2.1680   -1.9000 H   0  0  0  0  0  0
    5.2040    0.7610   -2.1440 H   0  0  0  0  0  0
    5.9020    2.3690   -2.0070 H   0  0  0  0  0  0
    5.6800   -0.2130    2.1210 C   0  0  2  0  0  0
    5.4930   -1.3950    3.0640 C   0  0  0  0  0  0
    4.7830   -2.1210    2.6540 H   0  0  0  0  0  0
    5.0770   -1.0610    4.0210 H   0  0  0  0  0  0
    6.4400   -1.9090    3.2580 H   0  0  0  0  0  0
    6.6170    0.8560    2.7070 C   0  0  0  0  0  0
    7.3560    0.4250    3.3910 H   0  0  0  0  0  0
    6.0640    1.6280    3.2510 H   0  0  0  0  0  0
    7.3450    1.4450    1.4920 C   0  0  0  0  0  0
    8.3820    1.0800    1.4940 H   0  0  0  0  0  0
    7.4130    2.5350    1.5210 H   0  0  0  0  0  0
    5.1660    2.9890    0.4820 C   0  0  0  0  0  0
    5.4840    3.7900   -0.2090 H   0  0  0  0  0  0
    4.8730    3.2830    1.6370 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  2  0  0  0
 11 13  1  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 24  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 29  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 37  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 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
 40 41  1  0  0  0
 40 42  2  0  0  0
M  END
> <s_m_entry_id>
1061

> <s_m_entry_name>
CamMedNP_druglike.1077

> <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>
   322.360

> <r_qp_dipole>
     2.993

> <r_qp_SASA>
   564.338

> <r_qp_FOSA>
   291.285

> <r_qp_FISA>
    89.449

> <r_qp_PISA>
   183.604

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   988.190

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.750

> <r_qp_dip^2/V>
   0.0090640

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8501970

> <r_qp_QPpolrz>
    34.505

> <r_qp_QPlogPC16>
     9.316

> <r_qp_QPlogPoct>
    14.875

> <r_qp_QPlogPw>
     9.363

> <r_qp_QPlogPo/w>
     2.051

> <r_qp_QPlogS>
    -3.214

> <r_qp_CIQPlogS>
    -3.413

> <r_qp_QPlogHERG>
    -4.832

> <r_qp_QPPCaco>
  1404.939

> <r_qp_QPlogBB>
    -0.322

> <r_qp_QPPMDCK>
   714.415

> <r_qp_QPlogKp>
    -2.425

> <r_qp_IP(eV)>
    10.099

> <r_qp_EA(eV)>
     1.020

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.361

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.290

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.713

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.739245

$$$$
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>
1062

> <s_m_entry_name>
CamMedNP_druglike.1078

> <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

$$$$
OTH_UY_071
                    3D
 Structure written by MMmdl.
 37 39  0  0  1  0            999 V2000
    4.5980    0.6990    0.2920 C   0  0  0  0  0  0
    3.3450    1.1110    0.9150 C   0  0  0  0  0  0
    3.2050    2.1510    1.1920 H   0  0  0  0  0  0
    2.4120    0.1900    1.2130 C   0  0  0  0  0  0
    1.4910    0.4730    1.7120 H   0  0  0  0  0  0
    2.6460   -1.2190    0.9660 C   0  0  0  0  0  0
    1.9980   -1.9410    1.4500 H   0  0  0  0  0  0
    3.6500   -1.6080    0.1600 C   0  0  0  0  0  0
    3.8050   -2.6640   -0.0210 H   0  0  0  0  0  0
    4.5230   -0.5790   -0.5350 C   0  0  2  0  0  0
    4.0280   -0.3210   -1.4830 H   0  0  0  0  0  0
    5.8520   -1.1280   -0.8960 N   0  0  0  0  0  0
    5.8180   -2.3160   -1.7610 C   0  0  0  0  0  0
    4.8280   -2.4780   -2.2010 H   0  0  0  0  0  0
    6.0900   -3.2100   -1.1910 H   0  0  0  0  0  0
    6.5090   -2.2040   -2.6040 H   0  0  0  0  0  0
    7.0690   -0.5340   -0.5100 C   0  0  0  0  0  0
    7.0210    0.8100    0.1020 C   0  0  0  0  0  0
    5.7380    1.3610    0.5320 C   0  0  0  0  0  0
    5.7360    2.2530    1.1510 H   0  0  0  0  0  0
    8.2670   -1.1170   -0.6980 C   0  0  0  0  0  0
    8.3300   -2.1140   -1.1210 H   0  0  0  0  0  0
    9.5880   -0.5110   -0.3690 C   0  0  2  0  0  0
   10.1980   -0.5570   -1.2820 H   0  0  0  0  0  0
   10.1550   -1.3080    0.6640 O   0  0  0  0  0  0
   11.5760   -1.3400    0.6300 C   0  0  0  0  0  0
   11.9210   -1.9870    1.4410 H   0  0  0  0  0  0
   11.9960   -0.3430    0.7850 H   0  0  0  0  0  0
   11.9280   -1.7560   -0.3180 H   0  0  0  0  0  0
    9.4840    0.9590    0.0310 C   0  0  0  0  0  0
   10.4970    1.6500    0.1510 O   0  0  0  0  0  0
    8.1390    1.5410    0.3140 C   0  0  0  0  0  0
    8.0920    2.8040    0.8930 O   0  0  0  0  0  0
    8.3340    3.8240   -0.0750 C   0  0  0  0  0  0
    9.3690    3.8080   -0.4280 H   0  0  0  0  0  0
    8.1590    4.7900    0.4070 H   0  0  0  0  0  0
    7.6440    3.7380   -0.9210 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 19  2  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  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 17  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 21  2  0  0  0
 18 19  1  0  0  0
 18 32  2  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
M  END
> <s_m_entry_id>
1063

> <s_m_entry_name>
CamMedNP_druglike.1079

> <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>
   271.315

> <r_qp_dipole>
     5.542

> <r_qp_SASA>
   502.513

> <r_qp_FOSA>
   271.437

> <r_qp_FISA>
    31.925

> <r_qp_PISA>
   199.151

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   878.528

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.450

> <r_qp_dip^2/V>
   0.0349630

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8827840

> <r_qp_QPpolrz>
    29.622

> <r_qp_QPlogPC16>
     8.104

> <r_qp_QPlogPoct>
    12.596

> <r_qp_QPlogPw>
     7.427

> <r_qp_QPlogPo/w>
     2.385

> <r_qp_QPlogS>
    -2.566

> <r_qp_CIQPlogS>
    -3.016

> <r_qp_QPlogHERG>
    -4.378

> <r_qp_QPPCaco>
  4933.452

> <r_qp_QPlogBB>
     0.170

> <r_qp_QPPMDCK>
  2776.925

> <r_qp_QPlogKp>
    -1.214

> <r_qp_IP(eV)>
     8.374

> <r_qp_EA(eV)>
     1.185

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
    -0.374

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    43.798

> <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>
20

> <r_qp_Jm>
45.557087

$$$$
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>
1064

> <s_m_entry_name>
CamMedNP_druglike.1080

> <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

$$$$
NONAME
                    3D
 Structure written by MMmdl.
 25 26  0  0  1  0            999 V2000
    1.3020    0.7160   -0.0910 C   0  0  0  0  0  0
    0.0890    1.4070   -0.0470 C   0  0  0  0  0  0
    0.1080    2.4920   -0.0370 H   0  0  0  0  0  0
   -1.1250    0.7020   -0.0160 C   0  0  0  0  0  0
   -2.3630    1.2970    0.0280 O   0  0  0  0  0  0
   -2.4160    2.7170    0.0420 C   0  0  0  0  0  0
   -3.4700    3.0120    0.0760 H   0  0  0  0  0  0
   -1.9840    3.1380   -0.8720 H   0  0  0  0  0  0
   -1.9290    3.1220    0.9350 H   0  0  0  0  0  0
   -1.1210   -0.7110   -0.0290 C   0  0  0  0  0  0
   -2.3520   -1.3180    0.0030 O   0  0  0  0  0  0
   -2.3880   -2.7390   -0.0090 C   0  0  0  0  0  0
   -3.4380   -3.0470    0.0200 H   0  0  0  0  0  0
   -1.8950   -3.1540    0.8760 H   0  0  0  0  0  0
   -1.9510   -3.1380   -0.9310 H   0  0  0  0  0  0
    0.0960   -1.3980   -0.0730 C   0  0  0  0  0  0
    0.1500   -2.4800   -0.0850 H   0  0  0  0  0  0
    1.2860   -0.6740   -0.1030 C   0  0  0  0  0  0
    2.4870   -1.4110   -0.1470 O   0  0  0  0  0  0
    3.7250   -0.7680   -0.1790 C   0  0  0  0  0  0
    4.7800   -1.3880   -0.2180 O   0  0  0  0  0  0
    3.7130    0.7030   -0.1650 C   0  0  0  0  0  0
    4.6820    1.1880   -0.1910 H   0  0  0  0  0  0
    2.5820    1.4060   -0.1240 C   0  0  0  0  0  0
    2.5980    2.4910   -0.1140 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>
1065

> <s_m_entry_name>
CamMedNP_druglike.1081

> <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>
     5.577

> <r_qp_SASA>
   404.352

> <r_qp_FOSA>
   185.813

> <r_qp_FISA>
    71.872

> <r_qp_PISA>
   146.667

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   663.186

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0469020

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9095550

> <r_qp_QPpolrz>
    20.503

> <r_qp_QPlogPC16>
     6.059

> <r_qp_QPlogPoct>
     8.920

> <r_qp_QPlogPw>
     5.677

> <r_qp_QPlogPo/w>
     1.348

> <r_qp_QPlogS>
    -1.460

> <r_qp_CIQPlogS>
    -2.196

> <r_qp_QPlogHERG>
    -3.695

> <r_qp_QPPCaco>
  2062.243

> <r_qp_QPlogBB>
    -0.136

> <r_qp_QPPMDCK>
  1081.718

> <r_qp_QPlogKp>
    -2.135

> <r_qp_IP(eV)>
     8.914

> <r_qp_EA(eV)>
     0.904

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.612

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.159

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.378

> <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>
52.384815

$$$$
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>
1066

> <s_m_entry_name>
CamMedNP_druglike.1082

> <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>
1067

> <s_m_entry_name>
CamMedNP_druglike.1083

> <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

$$$$
JTM_UY_XX06
                    3D
 Structure written by MMmdl.
 26 28  0  0  1  0            999 V2000
    1.0470    0.4880    0.6100 C   0  0  0  0  0  0
    2.0040    0.9390    0.8640 H   0  0  0  0  0  0
   -0.1210    1.2500    0.6820 C   0  0  0  0  0  0
   -0.0590    2.2920    0.9920 H   0  0  0  0  0  0
   -1.3540    0.6730    0.3560 C   0  0  0  0  0  0
   -1.4090   -0.6780   -0.0430 C   0  0  0  0  0  0
   -0.2330   -1.4340   -0.1120 C   0  0  0  0  0  0
   -0.2610   -2.4780   -0.4180 H   0  0  0  0  0  0
    0.9910   -0.8490    0.2150 C   0  0  0  0  0  0
    1.9050   -1.4360    0.1620 H   0  0  0  0  0  0
   -2.5820    1.5160    0.4430 C   0  0  0  0  0  0
   -2.5240    2.6880    0.7920 O   0  0  0  0  0  0
   -3.8200    0.8620    0.0940 C   0  0  0  0  0  0
   -3.8380   -0.4560   -0.2910 C   0  0  0  0  0  0
   -2.7040   -1.3270   -0.3980 C   0  0  0  0  0  0
   -2.7390   -2.5020   -0.7430 O   0  0  0  0  0  0
   -5.1620    1.3020    0.0500 C   0  0  0  0  0  0
   -5.5430    2.2870    0.2870 H   0  0  0  0  0  0
   -5.9180    0.2170   -0.3630 C   0  0  0  0  0  0
   -5.1010   -0.8640   -0.5720 O   0  0  0  0  0  0
   -7.3400    0.0820   -0.5850 C   0  0  0  0  0  0
   -7.8300   -1.2710   -1.0410 C   0  0  0  0  0  0
   -8.9150   -1.2420   -1.1730 H   0  0  0  0  0  0
   -7.5920   -2.0280   -0.2890 H   0  0  0  0  0  0
   -7.3710   -1.5320   -1.9990 H   0  0  0  0  0  0
   -8.1340    1.0070   -0.4180 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  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7  9  2  0  0  0
  9 10  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 20  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 26  2  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>
1068

> <s_m_entry_name>
CamMedNP_druglike.1084

> <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>
     4.374

> <r_qp_SASA>
   461.647

> <r_qp_FOSA>
    92.647

> <r_qp_FISA>
   157.090

> <r_qp_PISA>
   211.909

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   756.451

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0252890

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8697130

> <r_qp_QPpolrz>
    25.501

> <r_qp_QPlogPC16>
     7.776

> <r_qp_QPlogPoct>
    12.202

> <r_qp_QPlogPw>
     9.522

> <r_qp_QPlogPo/w>
     0.226

> <r_qp_QPlogS>
    -1.399

> <r_qp_CIQPlogS>
    -1.939

> <r_qp_QPlogHERG>
    -4.651

> <r_qp_QPPCaco>
   320.783

> <r_qp_QPlogBB>
    -0.881

> <r_qp_QPPMDCK>
   144.751

> <r_qp_QPlogKp>
    -3.572

> <r_qp_IP(eV)>
    10.239

> <r_qp_EA(eV)>
     1.895

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.967

> <i_qp_HumanOralAbsorption>
2

> <r_qp_PercentHumanOralAbsorption>
    73.123

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.432

> <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>
2.565755

$$$$
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>
1069

> <s_m_entry_name>
CamMedNP_druglike.1085

> <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>
1070

> <s_m_entry_name>
CamMedNP_druglike.1086

> <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_UY_011-strychnine
                    3D
 Structure written by MMmdl.
 50 56  0  0  1  0            999 V2000
    1.6610   -0.0980    2.0140 C   0  0  0  0  0  0
    0.5060    0.3670    2.6300 C   0  0  0  0  0  0
    0.5020    1.2690    3.2300 H   0  0  0  0  0  0
   -0.6790   -0.3580    2.4810 C   0  0  0  0  0  0
   -1.5910   -0.0050    2.9560 H   0  0  0  0  0  0
   -0.7030   -1.5380    1.7270 C   0  0  0  0  0  0
   -1.6330   -2.0900    1.6180 H   0  0  0  0  0  0
    0.4610   -2.0120    1.1210 C   0  0  0  0  0  0
    0.4280   -2.9300    0.5440 H   0  0  0  0  0  0
    1.6340   -1.2910    1.2860 C   0  0  0  0  0  0
    2.9030   -1.5640    0.7620 N   0  0  0  0  0  0
    3.8620   -0.5720    1.2790 C   0  0  2  0  0  0
    4.4800   -1.0960    2.0210 H   0  0  0  0  0  0
    3.0470    0.5060    2.0350 C   0  0  1  0  0  0
    3.3860    0.5280    3.0790 H   0  0  0  0  0  0
    4.7080   -0.0870    0.1080 C   0  0  1  0  0  0
    4.0240    0.2200   -0.7000 H   0  0  0  0  0  0
    5.5420    1.1610    0.4270 C   0  0  1  0  0  0
    5.7920    1.5800   -0.5620 H   0  0  0  0  0  0
    4.6630    2.2530    1.1140 C   0  0  1  0  0  0
    4.6980    3.1600    0.4900 H   0  0  0  0  0  0
    3.1900    1.8980    1.3860 C   0  0  2  0  0  0
    2.5960    1.9520    0.4650 H   0  0  0  0  0  0
    2.7850    3.0330    2.3450 C   0  0  0  0  0  0
    4.0760    3.4620    3.0440 C   0  0  0  0  0  0
    4.2670    4.5220    2.8380 H   0  0  0  0  0  0
    4.0080    3.3260    4.1280 H   0  0  0  0  0  0
    2.0240    2.7500    3.0720 H   0  0  0  0  0  0
    2.3900    3.8760    1.7640 H   0  0  0  0  0  0
    3.2390   -2.5880   -0.0990 C   0  0  0  0  0  0
    2.5320   -3.5680   -0.3420 O   0  0  0  0  0  0
    4.5160   -2.3810   -0.9080 C   0  0  0  0  0  0
    4.1840   -2.1180   -1.9200 H   0  0  0  0  0  0
    5.0310   -3.3480   -0.9610 H   0  0  0  0  0  0
    5.4800   -1.2980   -0.4180 C   0  0  2  0  0  0
    6.1340   -1.0190   -1.2540 H   0  0  0  0  0  0
    6.9120    1.0490    1.0940 C   0  0  0  0  0  0
    7.7200   -0.0220    1.2010 C   0  0  0  0  0  0
    8.6900    0.1370    1.6740 H   0  0  0  0  0  0
    7.5720   -1.4300    0.7250 C   0  0  0  0  0  0
    8.0640   -2.0820    1.4560 H   0  0  0  0  0  0
    8.0990   -1.5750   -0.2240 H   0  0  0  0  0  0
    6.2400   -1.8880    0.6330 O   0  0  0  0  0  0
    5.0920    2.5840    2.4760 N   0  0  0  0  0  0
    6.4530    3.0920    2.5680 C   0  0  0  0  0  0
    6.8080    2.9440    3.5950 H   0  0  0  0  0  0
    6.4960    4.1710    2.3720 H   0  0  0  0  0  0
    7.4180    2.3960    1.5970 C   0  0  0  0  0  0
    8.4040    2.3160    2.0710 H   0  0  0  0  0  0
    7.5580    3.0400    0.7170 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  1  0  0  0
 11 30  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
 14 22  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 35  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 37  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 44  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 44  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 43  1  0  0  0
 37 38  2  0  0  0
 37 48  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
M  END
> <s_m_entry_id>
1071

> <s_m_entry_name>
CamMedNP_druglike.1087

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
0

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   348.444

> <r_qp_dipole>
     6.766

> <r_qp_SASA>
   550.082

> <r_qp_FOSA>
   351.976

> <r_qp_FISA>
    42.316

> <r_qp_PISA>
   155.790

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1032.912

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.700

> <r_qp_dip^2/V>
   0.0443200

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8983510

> <r_qp_QPpolrz>
    36.671

> <r_qp_QPlogPC16>
     9.392

> <r_qp_QPlogPoct>
    16.012

> <r_qp_QPlogPw>
     8.990

> <r_qp_QPlogPo/w>
     2.133

> <r_qp_QPlogS>
    -1.914

> <r_qp_CIQPlogS>
    -2.793

> <r_qp_QPlogHERG>
    -4.646

> <r_qp_QPPCaco>
   980.653

> <r_qp_QPlogBB>
     0.612

> <r_qp_QPPMDCK>
   535.869

> <r_qp_QPlogKp>
    -3.813

> <r_qp_IP(eV)>
     8.403

> <r_qp_EA(eV)>
    -0.267

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
    -0.176

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.980

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    39.427

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
25

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.653595

$$$$
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>
1072

> <s_m_entry_name>
CamMedNP_druglike.1088

> <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

$$$$
JDW_UD_008
                    3D
 Structure written by MMmdl.
 20 20  0  0  1  0            999 V2000
    1.2870    0.6390   -0.5350 C   0  0  0  0  0  0
    2.4310    1.3890   -0.7360 O   0  0  0  0  0  0
    3.6940    0.7580   -0.5660 C   0  0  0  0  0  0
    4.4710    1.5020   -0.7650 H   0  0  0  0  0  0
    3.8220   -0.0620   -1.2800 H   0  0  0  0  0  0
    3.8210    0.4060    0.4630 H   0  0  0  0  0  0
    0.0010    1.3760   -0.7330 C   0  0  0  0  0  0
    0.0010    2.5610   -1.0510 O   0  0  0  0  0  0
   -1.2850    0.6390   -0.5360 C   0  0  0  0  0  0
   -2.4280    1.3890   -0.7370 O   0  0  0  0  0  0
   -3.6920    0.7590   -0.5680 C   0  0  0  0  0  0
   -4.4690    1.5030   -0.7680 H   0  0  0  0  0  0
   -3.8190    0.4080    0.4610 H   0  0  0  0  0  0
   -3.8200   -0.0610   -1.2820 H   0  0  0  0  0  0
   -1.2530   -0.6500   -0.1900 C   0  0  0  0  0  0
   -2.1440   -1.2440   -0.0310 H   0  0  0  0  0  0
    0.0010   -1.3790    0.0070 C   0  0  0  0  0  0
    0.0000   -2.5600    0.3240 O   0  0  0  0  0  0
    1.2540   -0.6500   -0.1890 C   0  0  0  0  0  0
    2.1450   -1.2440   -0.0290 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>
1073

> <s_m_entry_name>
CamMedNP_druglike.1089

> <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>
     0.548

> <r_qp_SASA>
   363.316

> <r_qp_FOSA>
   187.119

> <r_qp_FISA>
   121.851

> <r_qp_PISA>
    54.347

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   572.420

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0005260

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9176780

> <r_qp_QPpolrz>
    15.989

> <r_qp_QPlogPC16>
     4.881

> <r_qp_QPlogPoct>
     7.619

> <r_qp_QPlogPw>
     6.768

> <r_qp_QPlogPo/w>
    -0.429

> <r_qp_QPlogS>
     0.103

> <r_qp_CIQPlogS>
    -0.452

> <r_qp_QPlogHERG>
    -3.123

> <r_qp_QPPCaco>
   692.453

> <r_qp_QPlogBB>
    -0.522

> <r_qp_QPPMDCK>
   332.530

> <r_qp_QPlogKp>
    -3.382

> <r_qp_IP(eV)>
    10.320

> <r_qp_EA(eV)>
     1.568

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -1.276

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.274

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.240

> <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>
88.576387

$$$$
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>
1074

> <s_m_entry_name>
CamMedNP_druglike.1090

> <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

$$$$
BNG_UY_XX49
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    1.2190    1.0370   -0.4630 C   0  0  1  0  0  0
    1.2560    0.8640   -2.0030 C   0  0  0  0  0  0
    0.4410    0.2410   -2.3800 H   0  0  0  0  0  0
    2.1870    0.4280   -2.3600 H   0  0  0  0  0  0
    1.1810    1.8320   -2.5090 H   0  0  0  0  0  0
   -0.0860    1.8680   -0.0690 C   0  0  1  0  0  0
   -0.0880    3.3370   -0.5800 C   0  0  0  0  0  0
    0.8730    3.8170   -0.3670 H   0  0  0  0  0  0
   -1.1200    4.2010    0.0740 C   0  0  0  0  0  0
   -0.0840    1.9350    1.0300 H   0  0  0  0  0  0
   -1.3260    1.0380   -0.4320 C   0  0  0  0  0  0
   -2.2870    1.3810   -1.3060 C   0  0  0  0  0  0
   -3.1260    0.7210   -1.5070 H   0  0  0  0  0  0
   -2.2740    2.3110   -1.8600 H   0  0  0  0  0  0
   -1.3890   -0.2960    0.2720 C   0  0  0  0  0  0
   -2.2680   -0.8750   -0.0370 H   0  0  0  0  0  0
   -1.4950   -0.1230    1.3500 H   0  0  0  0  0  0
   -0.1300   -1.1230    0.0020 C   0  0  0  0  0  0
   -0.1240   -1.4550   -1.0420 H   0  0  0  0  0  0
   -0.1990   -2.0290    0.6130 H   0  0  0  0  0  0
    1.1550   -0.3310    0.3360 C   0  0  1  0  0  0
    1.0320   -0.0270    1.3890 H   0  0  0  0  0  0
    2.4620   -1.2040    0.3530 C   0  0  0  0  0  0
    2.7400   -1.9630   -0.9580 C   0  0  0  0  0  0
    3.0130   -1.3100   -1.7850 H   0  0  0  0  0  0
    1.8820   -2.5660   -1.2690 H   0  0  0  0  0  0
    3.5830   -2.6540   -0.8320 H   0  0  0  0  0  0
    2.3560   -2.2860    1.4630 C   0  0  0  0  0  0
    2.0750   -1.8440    2.4260 H   0  0  0  0  0  0
    3.3160   -2.7970    1.6060 H   0  0  0  0  0  0
    1.6190   -3.0570    1.2170 H   0  0  0  0  0  0
    3.6710   -0.3120    0.7220 C   0  0  0  0  0  0
    4.6060   -0.8780    0.6260 H   0  0  0  0  0  0
    3.6000   -0.0230    1.7800 H   0  0  0  0  0  0
    3.7760    0.9620   -0.1030 C   0  0  0  0  0  0
    4.0210    0.7230   -1.1430 H   0  0  0  0  0  0
    4.6140    1.5610    0.2730 H   0  0  0  0  0  0
    2.5000    1.7970   -0.0260 C   0  0  0  0  0  0
    2.6530    2.6870   -0.6470 H   0  0  0  0  0  0
    2.3790    2.1520    1.0060 H   0  0  0  0  0  0
   -0.2110    3.3660   -1.6670 H   0  0  0  0  0  0
   -2.0480    5.1120   -0.4060 C   0  0  0  0  0  0
   -2.3050    5.5050   -1.8190 C   0  0  0  0  0  0
   -1.7720    6.8070   -2.1110 O   0  0  0  0  0  0
   -3.3880    5.5670   -1.9820 H   0  0  0  0  0  0
   -1.9390    4.7560   -2.5310 H   0  0  0  0  0  0
   -2.7120    5.6230    0.7470 C   0  0  0  0  0  0
   -3.5040    6.3600    0.7760 H   0  0  0  0  0  0
   -2.1410    5.0100    1.8340 C   0  0  0  0  0  0
   -2.3000    5.0740    2.9000 H   0  0  0  0  0  0
   -1.1680    4.1550    1.4370 O   0  0  0  0  0  0
   -0.5040    6.8330   -2.6020 C   0  0  0  0  0  0
   -0.0770    8.2510   -2.8270 C   0  0  0  0  0  0
    0.9450    8.2650   -3.2170 H   0  0  0  0  0  0
   -0.0950    8.7980   -1.8820 H   0  0  0  0  0  0
   -0.7350    8.7250   -3.5600 H   0  0  0  0  0  0
    0.1980    5.8590   -2.8340 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 38  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 10  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 41  1  0  0  0
  9 42  2  0  0  0
  9 51  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 21  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 32  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 42 43  1  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 44 52  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 52 53  1  0  0  0
 52 57  2  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
M  END
> <s_m_entry_id>
1075

> <s_m_entry_name>
CamMedNP_druglike.1091

> <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>
0

> <r_qp_mol_MW>
   344.493

> <r_qp_dipole>
     1.676

> <r_qp_SASA>
   625.177

> <r_qp_FOSA>
   468.415

> <r_qp_FISA>
    41.069

> <r_qp_PISA>
   115.694

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1168.713

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0024020

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8582900

> <r_qp_QPpolrz>
    39.154

> <r_qp_QPlogPC16>
    10.204

> <r_qp_QPlogPoct>
    13.755

> <r_qp_QPlogPw>
     3.870

> <r_qp_QPlogPo/w>
     5.554

> <r_qp_QPlogS>
    -6.104

> <r_qp_CIQPlogS>
    -5.545

> <r_qp_QPlogHERG>
    -4.377

> <r_qp_QPPCaco>
  4040.589

> <r_qp_QPlogBB>
    -0.049

> <r_qp_QPPMDCK>
  2237.922

> <r_qp_QPlogKp>
    -1.485

> <r_qp_IP(eV)>
     9.102

> <r_qp_EA(eV)>
    -0.515

> <i_qp_#metab>
5

> <r_qp_QPlogKhsa>
     1.172

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    43.696

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.008877

$$$$
UB_MBA_004
                    3D
 Structure written by MMmdl.
 57 58  0  0  1  0            999 V2000
    1.0720    0.0040   -0.8050 C   0  0  0  0  0  0
   -0.3720    0.1060   -0.9320 C   0  0  0  0  0  0
   -0.7910    0.8010   -1.6520 H   0  0  0  0  0  0
   -1.1580   -0.6510   -0.1670 C   0  0  0  0  0  0
   -2.2380   -0.5990   -0.2360 H   0  0  0  0  0  0
   -0.6160   -1.6020    0.8180 C   0  0  0  0  0  0
   -1.3640   -2.2830    1.5080 O   0  0  0  0  0  0
    0.7720   -1.6860    0.9230 O   0  0  0  0  0  0
    1.6070   -0.8900    0.1180 C   0  0  0  0  0  0
    2.9820   -1.0320    0.2850 C   0  0  0  0  0  0
    3.3750   -1.7360    1.0130 H   0  0  0  0  0  0
    3.8540   -0.2610   -0.4850 C   0  0  0  0  0  0
    5.1800   -0.4840   -0.2350 O   0  0  0  0  0  0
    6.1230    0.3510   -0.9080 C   0  0  0  0  0  0
    7.4860   -0.0660   -0.4390 C   0  0  0  0  0  0
    7.6660   -1.1370   -0.5320 H   0  0  0  0  0  0
    9.7700    0.0640    0.5320 C   0  0  0  0  0  0
    9.9010    0.0040    2.0580 C   0  0  0  0  0  0
   11.1720   -0.6860    2.4740 C   0  0  0  0  0  0
   11.1250   -1.7730    2.4100 H   0  0  0  0  0  0
   12.3100   -0.1200    2.9220 C   0  0  0  0  0  0
   13.4750   -0.9930    3.3580 C   0  0  0  0  0  0
   13.1260   -2.0170    3.5490 H   0  0  0  0  0  0
   13.8520   -0.6260    4.3210 H   0  0  0  0  0  0
   14.6080   -1.0300    2.3260 C   0  0  0  0  0  0
   15.7160   -1.9510    2.7620 C   0  0  0  0  0  0
   15.5050   -3.0080    2.6000 H   0  0  0  0  0  0
   16.9060   -1.6100    3.2950 C   0  0  0  0  0  0
   17.9210   -2.6660    3.6440 C   0  0  0  0  0  0
   17.5740   -3.6760    3.3990 H   0  0  0  0  0  0
   18.1410   -2.6430    4.7170 H   0  0  0  0  0  0
   18.8520   -2.4930    3.0940 H   0  0  0  0  0  0
   17.3410   -0.2050    3.6060 C   0  0  0  0  0  0
   16.5460    0.5340    3.4790 H   0  0  0  0  0  0
   18.1760    0.0820    2.9580 H   0  0  0  0  0  0
   17.6730   -0.1360    4.6470 H   0  0  0  0  0  0
   14.9860   -0.0230    2.1250 H   0  0  0  0  0  0
   14.2230   -1.3970    1.3660 H   0  0  0  0  0  0
   12.5340    1.3620    3.0610 C   0  0  0  0  0  0
   11.7090    1.9640    2.6740 H   0  0  0  0  0  0
   13.4290    1.6690    2.5100 H   0  0  0  0  0  0
   12.6730    1.6230    4.1150 H   0  0  0  0  0  0
    9.0580   -0.5590    2.4800 H   0  0  0  0  0  0
    9.8300    1.0050    2.4930 H   0  0  0  0  0  0
    8.3860    2.1920    0.2620 C   0  0  0  0  0  0
    7.5540    2.6480   -0.2790 H   0  0  0  0  0  0
    9.2980    2.6650   -0.1160 H   0  0  0  0  0  0
    8.2790    2.4470    1.3210 H   0  0  0  0  0  0
    9.8580   -0.9510    0.1210 H   0  0  0  0  0  0
    5.9130    1.3990   -0.6800 H   0  0  0  0  0  0
    6.0650    0.1840   -1.9900 H   0  0  0  0  0  0
    8.4640    0.6990    0.0870 C   0  0  0  0  0  0
    3.3310    0.6390   -1.4190 C   0  0  0  0  0  0
    3.9730    1.2530   -2.0430 H   0  0  0  0  0  0
    1.9440    0.7710   -1.5780 C   0  0  0  0  0  0
    1.5600    1.4780   -2.3110 H   0  0  0  0  0  0
   10.6070    0.6300    0.1020 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  9  2  0  0  0
  1 55  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  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  2  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 52  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 21  2  0  0  0
 21 22  1  0  0  0
 21 39  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 37  1  0  0  0
 25 38  1  0  0  0
 26 27  1  0  0  0
 26 28  2  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 45 52  1  0  0  0
 53 54  1  0  0  0
 53 55  2  0  0  0
 55 56  1  0  0  0
M  END
> <s_m_entry_id>
1076

> <s_m_entry_name>
CamMedNP_druglike.1092

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
9

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   366.499

> <r_qp_dipole>
     8.571

> <r_qp_SASA>
   774.265

> <r_qp_FOSA>
   470.289

> <r_qp_FISA>
    71.831

> <r_qp_PISA>
   232.145

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1355.898

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0541780

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7651740

> <r_qp_QPpolrz>
    44.547

> <r_qp_QPlogPC16>
    13.160

> <r_qp_QPlogPoct>
    16.595

> <r_qp_QPlogPw>
     4.866

> <r_qp_QPlogPo/w>
     6.333

> <r_qp_QPlogS>
    -7.723

> <r_qp_CIQPlogS>
    -5.948

> <r_qp_QPlogHERG>
    -6.439

> <r_qp_QPPCaco>
  2064.098

> <r_qp_QPlogBB>
    -0.797

> <r_qp_QPPMDCK>
  1082.770

> <r_qp_QPlogKp>
    -1.161

> <r_qp_IP(eV)>
     9.248

> <r_qp_EA(eV)>
     0.828

> <i_qp_#metab>
10

> <r_qp_QPlogKhsa>
     1.303

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.228

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.000479

$$$$
AN_UY_120
                    3D
 Structure written by MMmdl.
 57 58  0  0  1  0            999 V2000
    0.7900    0.3590    0.3370 C   0  0  2  0  0  0
    0.1580    0.1570    1.7410 C   0  0  0  0  0  0
    0.9220   -0.0290    2.5010 H   0  0  0  0  0  0
   -0.5480   -0.6740    1.7770 H   0  0  0  0  0  0
   -0.3790    1.0500    2.0800 H   0  0  0  0  0  0
   -0.3120    0.6640   -0.7840 C   0  0  2  0  0  0
    0.1970    1.2510   -1.5640 H   0  0  0  0  0  0
   -1.4880    1.5270   -0.2560 C   0  0  0  0  0  0
   -1.0900    2.3610    0.3360 H   0  0  0  0  0  0
   -2.1000    0.9210    0.4190 H   0  0  0  0  0  0
   -2.3280    2.1490   -1.3450 C   0  0  0  0  0  0
   -1.7630    2.7840   -2.0280 H   0  0  0  0  0  0
   -3.6480    1.9900   -1.5540 C   0  0  0  0  0  0
   -4.5390    1.1880   -0.7420 C   0  0  0  0  0  0
   -5.0240    0.3580   -1.2500 H   0  0  0  0  0  0
   -4.8320    1.4140    0.5440 C   0  0  0  0  0  0
   -5.5240    0.7980    1.1070 H   0  0  0  0  0  0
   -4.3100    2.4840    1.2700 O   0  0  0  0  0  0
   -0.8000   -0.5950   -1.5030 C   0  0  0  0  0  0
   -1.1530   -0.5930   -2.8000 C   0  0  0  0  0  0
   -1.4590   -1.5020   -3.3080 H   0  0  0  0  0  0
   -1.1400    0.3180   -3.3910 H   0  0  0  0  0  0
   -0.7600   -1.8680   -0.7170 C   0  0  0  0  0  0
   -1.1130   -2.7240   -1.3050 H   0  0  0  0  0  0
   -1.4620   -1.7860    0.1210 H   0  0  0  0  0  0
    0.6520   -2.1680   -0.2030 C   0  0  0  0  0  0
    1.1250   -2.9020   -0.8680 H   0  0  0  0  0  0
    0.5350   -2.6670    0.7650 H   0  0  0  0  0  0
    1.5820   -0.9280   -0.0960 C   0  0  2  0  0  0
    1.8900   -0.7130   -1.1330 H   0  0  0  0  0  0
    2.9300   -1.2170    0.6750 C   0  0  0  0  0  0
    3.9280   -1.8590   -0.3270 C   0  0  0  0  0  0
    3.5330   -2.7930   -0.7400 H   0  0  0  0  0  0
    4.8830   -2.0940    0.1590 H   0  0  0  0  0  0
    4.1450   -1.1880   -1.1650 H   0  0  0  0  0  0
    2.8030   -2.2110    1.8490 C   0  0  0  0  0  0
    2.0360   -1.9060    2.5660 H   0  0  0  0  0  0
    3.7490   -2.2870    2.3990 H   0  0  0  0  0  0
    2.5600   -3.2220    1.5050 H   0  0  0  0  0  0
    3.5610    0.0870    1.2210 C   0  0  0  0  0  0
    4.6520   -0.0140    1.2900 H   0  0  0  0  0  0
    3.2180    0.2810    2.2450 H   0  0  0  0  0  0
    3.2220    1.2940    0.3640 C   0  0  0  0  0  0
    3.7880    2.1660    0.7120 H   0  0  0  0  0  0
    3.5240    1.1230   -0.6760 H   0  0  0  0  0  0
    1.7310    1.6080    0.4300 C   0  0  0  0  0  0
    1.5160    2.3380   -0.3610 H   0  0  0  0  0  0
    1.5370    2.1530    1.3640 H   0  0  0  0  0  0
   -4.2310    2.6660   -2.7480 C   0  0  0  0  0  0
   -5.3180    2.5250   -2.8760 H   0  0  0  0  0  0
   -3.5880    3.3330   -3.5530 O   0  0  0  0  0  0
   -4.1280    2.2320    2.6060 C   0  0  0  0  0  0
   -3.5370    3.4460    3.2590 C   0  0  0  0  0  0
   -4.2060    4.3000    3.1290 H   0  0  0  0  0  0
   -2.5550    3.6570    2.8270 H   0  0  0  0  0  0
   -3.4150    3.2600    4.3300 H   0  0  0  0  0  0
   -4.3840    1.1930    3.2000 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 46  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 19  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 13 49  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 52  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 22  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 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 52 53  1  0  0  0
 52 57  2  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
M  END
> <s_m_entry_id>
1077

> <s_m_entry_name>
CamMedNP_druglike.1093

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   344.493

> <r_qp_dipole>
     2.217

> <r_qp_SASA>
   619.845

> <r_qp_FOSA>
   475.729

> <r_qp_FISA>
   108.209

> <r_qp_PISA>
    35.908

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1192.240

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0041230

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8772510

> <r_qp_QPpolrz>
    38.692

> <r_qp_QPlogPC16>
    10.360

> <r_qp_QPlogPoct>
    14.944

> <r_qp_QPlogPw>
     5.521

> <r_qp_QPlogPo/w>
     4.175

> <r_qp_QPlogS>
    -4.793

> <r_qp_CIQPlogS>
    -4.318

> <r_qp_QPlogHERG>
    -3.689

> <r_qp_QPPCaco>
   932.731

> <r_qp_QPlogBB>
    -0.675

> <r_qp_QPPMDCK>
   458.839

> <r_qp_QPlogKp>
    -2.907

> <r_qp_IP(eV)>
     9.700

> <r_qp_EA(eV)>
     0.254

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.663

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.743

> <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>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.006869

$$$$
AN_UY_121_1
                    3D
 Structure written by MMmdl.
 57 58  0  0  1  0            999 V2000
    0.5080    0.2100    0.4820 C   0  0  1  0  0  0
    1.4810    1.3960    0.7270 C   0  0  0  0  0  0
    0.9330    2.3320    0.8820 H   0  0  0  0  0  0
    2.1440    1.5530   -0.1300 H   0  0  0  0  0  0
    2.1050    1.2770    1.6120 H   0  0  0  0  0  0
   -0.4540    0.7020   -0.6940 C   0  0  2  0  0  0
    0.1430    1.3780   -1.3290 H   0  0  0  0  0  0
   -1.6480    1.5700   -0.2010 C   0  0  0  0  0  0
   -1.2860    2.3030    0.5290 H   0  0  0  0  0  0
   -2.3740    0.9420    0.3220 H   0  0  0  0  0  0
   -2.3050    2.3640   -1.3080 C   0  0  0  0  0  0
   -1.6010    2.8880   -1.9560 H   0  0  0  0  0  0
   -3.6210    2.4850   -1.5600 C   0  0  0  0  0  0
   -4.6900    1.8780   -0.7950 C   0  0  0  0  0  0
   -5.3550    1.2200   -1.3500 H   0  0  0  0  0  0
   -4.9420    2.0920    0.5030 C   0  0  0  0  0  0
   -5.7710    1.6280    1.0240 H   0  0  0  0  0  0
   -4.1930    2.9600    1.2960 O   0  0  0  0  0  0
   -0.7900   -0.4600   -1.6210 C   0  0  0  0  0  0
   -2.0030   -1.0070   -1.7960 C   0  0  0  0  0  0
   -2.1480   -1.8490   -2.4670 H   0  0  0  0  0  0
   -2.8850   -0.6510   -1.2780 H   0  0  0  0  0  0
    0.4270   -1.0270   -2.3280 C   0  0  0  0  0  0
    0.6630   -0.4140   -3.2060 H   0  0  0  0  0  0
    0.2110   -2.0370   -2.6980 H   0  0  0  0  0  0
    1.6610   -1.0940   -1.4090 C   0  0  0  0  0  0
    2.3090   -0.2320   -1.6070 H   0  0  0  0  0  0
    2.2420   -1.9820   -1.6790 H   0  0  0  0  0  0
    1.2460   -1.1220    0.0730 C   0  0  1  0  0  0
    0.4680   -1.9030    0.1230 H   0  0  0  0  0  0
   -4.0080    3.2930   -2.7540 C   0  0  0  0  0  0
   -5.0950    3.3690   -2.9280 H   0  0  0  0  0  0
   -3.2140    3.8460   -3.5080 O   0  0  0  0  0  0
   -4.0900    2.5840    2.6110 C   0  0  0  0  0  0
   -3.2380    3.5780    3.3410 C   0  0  0  0  0  0
   -3.6820    4.5740    3.2660 H   0  0  0  0  0  0
   -2.2270    3.5740    2.9260 H   0  0  0  0  0  0
   -3.1840    3.3020    4.3980 H   0  0  0  0  0  0
   -4.5880    1.5950    3.1330 O   0  0  0  0  0  0
    2.3400   -1.6120    1.0820 C   0  0  0  0  0  0
    3.7510   -1.0690    0.7810 C   0  0  0  0  0  0
    4.1170   -1.4130   -0.1920 H   0  0  0  0  0  0
    4.4680   -1.4150    1.5340 H   0  0  0  0  0  0
    3.7890    0.0220    0.7800 H   0  0  0  0  0  0
    2.4350   -3.1590    0.9900 C   0  0  0  0  0  0
    1.4820   -3.6350    1.2450 H   0  0  0  0  0  0
    3.1910   -3.5510    1.6810 H   0  0  0  0  0  0
    2.7140   -3.4880   -0.0160 H   0  0  0  0  0  0
    1.9420   -1.2440    2.5400 C   0  0  0  0  0  0
    2.4220   -0.3120    2.8570 H   0  0  0  0  0  0
    2.3230   -2.0000    3.2390 H   0  0  0  0  0  0
    0.4330   -1.1130    2.7340 C   0  0  0  0  0  0
    0.2170   -0.8500    3.7760 H   0  0  0  0  0  0
   -0.0270   -2.0970    2.5750 H   0  0  0  0  0  0
   -0.2510   -0.0950    1.8050 C   0  0  0  0  0  0
   -0.4220    0.8350    2.3620 H   0  0  0  0  0  0
   -1.2460   -0.5000    1.5830 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 55  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 19  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
 11 12  1  0  0  0
 11 13  2  0  0  0
 13 14  1  0  0  0
 13 31  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 34  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 22  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 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 40  1  0  0  0
 31 32  1  0  0  0
 31 33  2  0  0  0
 34 35  1  0  0  0
 34 39  2  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
 40 45  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
M  END
> <s_m_entry_id>
1078

> <s_m_entry_name>
CamMedNP_druglike.1094

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   344.493

> <r_qp_dipole>
     2.129

> <r_qp_SASA>
   613.654

> <r_qp_FOSA>
   463.775

> <r_qp_FISA>
   112.164

> <r_qp_PISA>
    37.715

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1185.622

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0038240

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8828210

> <r_qp_QPpolrz>
    38.444

> <r_qp_QPlogPC16>
    10.355

> <r_qp_QPlogPoct>
    14.892

> <r_qp_QPlogPw>
     5.545

> <r_qp_QPlogPo/w>
     4.106

> <r_qp_QPlogS>
    -4.676

> <r_qp_CIQPlogS>
    -4.318

> <r_qp_QPlogHERG>
    -3.608

> <r_qp_QPPCaco>
   855.551

> <r_qp_QPlogBB>
    -0.697

> <r_qp_QPPMDCK>
   417.942

> <r_qp_QPlogKp>
    -2.974

> <r_qp_IP(eV)>
     9.720

> <r_qp_EA(eV)>
     0.269

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.644

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.164

> <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>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.007721

$$$$
AN_UY_241_1
                    3D
 Structure written by MMmdl.
 57 58  0  0  1  0            999 V2000
    1.2100    0.7260   -0.1980 C   0  0  1  0  0  0
    2.2860    0.9270   -1.2960 C   0  0  0  0  0  0
    3.2530    0.5020   -1.0280 H   0  0  0  0  0  0
    2.4780    1.9920   -1.4640 H   0  0  0  0  0  0
    2.0000    0.4960   -2.2580 H   0  0  0  0  0  0
   -0.0710    1.6030   -0.5640 C   0  0  1  0  0  0
    0.1470    3.1410   -0.4860 C   0  0  0  0  0  0
    0.7060    3.3990    0.4160 H   0  0  0  0  0  0
   -1.1470    3.9300   -0.4960 C   0  0  0  0  0  0
   -1.6600    3.9220   -1.4560 H   0  0  0  0  0  0
   -1.6700    4.6450    0.5160 C   0  0  0  0  0  0
   -1.1180    4.7580    1.8490 C   0  0  0  0  0  0
   -0.7740    5.7510    2.1300 H   0  0  0  0  0  0
   -1.0890    3.7800    2.7630 C   0  0  0  0  0  0
   -0.7120    3.9430    3.7600 H   0  0  0  0  0  0
   -1.6080    2.4980    2.5180 O   0  0  0  0  0  0
    0.7670    3.4920   -1.3190 H   0  0  0  0  0  0
   -0.8280    1.3870    0.2040 H   0  0  0  0  0  0
   -0.6550    1.0740   -1.8810 C   0  0  0  0  0  0
   -0.7380    1.7420   -3.0440 C   0  0  0  0  0  0
   -1.1510    1.2730   -3.9330 H   0  0  0  0  0  0
   -0.3810    2.7580   -3.1670 H   0  0  0  0  0  0
   -1.1080   -0.3630   -1.7980 C   0  0  0  0  0  0
   -1.4980   -0.7210   -2.7580 H   0  0  0  0  0  0
   -1.9370   -0.4340   -1.0820 H   0  0  0  0  0  0
    0.0380   -1.2760   -1.3550 C   0  0  0  0  0  0
    0.7730   -1.3590   -2.1630 H   0  0  0  0  0  0
   -0.3790   -2.2780   -1.2140 H   0  0  0  0  0  0
    0.7080   -0.7720   -0.0540 C   0  0  1  0  0  0
   -0.1140   -0.7150    0.6800 H   0  0  0  0  0  0
    1.7090   -1.7960    0.5910 C   0  0  0  0  0  0
    2.8490   -2.2440   -0.3430 C   0  0  0  0  0  0
    3.5520   -1.4470   -0.5790 H   0  0  0  0  0  0
    2.4670   -2.6490   -1.2850 H   0  0  0  0  0  0
    3.4410   -3.0390    0.1260 H   0  0  0  0  0  0
    0.9510   -3.0880    1.0000 C   0  0  0  0  0  0
    0.0660   -2.8580    1.6040 H   0  0  0  0  0  0
    1.5920   -3.7470    1.5970 H   0  0  0  0  0  0
    0.6250   -3.6650    0.1290 H   0  0  0  0  0  0
    2.2880   -1.1940    1.8940 C   0  0  0  0  0  0
    3.0690   -1.8490    2.3010 H   0  0  0  0  0  0
    1.4980   -1.1540    2.6580 H   0  0  0  0  0  0
    2.8520    0.2090    1.7300 C   0  0  0  0  0  0
    3.7510    0.1880    1.1070 H   0  0  0  0  0  0
    3.1750    0.5780    2.7110 H   0  0  0  0  0  0
    1.8170    1.1740    1.1580 C   0  0  0  0  0  0
    2.2990    2.1530    1.0620 H   0  0  0  0  0  0
    1.0130    1.2910    1.8930 H   0  0  0  0  0  0
   -2.9190    5.4020    0.2120 C   0  0  0  0  0  0
   -3.3540    5.2380   -0.7890 H   0  0  0  0  0  0
   -3.4470    6.1730    1.0070 O   0  0  0  0  0  0
   -1.4560    1.4030    3.3190 C   0  0  0  0  0  0
   -0.6450    1.5740    4.5690 C   0  0  0  0  0  0
    0.3640    1.9180    4.3300 H   0  0  0  0  0  0
   -0.5510    0.6030    5.0660 H   0  0  0  0  0  0
   -1.1490    2.2550    5.2590 H   0  0  0  0  0  0
   -1.9560    0.3220    3.0180 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 46  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 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 17  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 49  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 52  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 22  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 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 46 47  1  0  0  0
 46 48  1  0  0  0
 49 50  1  0  0  0
 49 51  2  0  0  0
 52 53  1  0  0  0
 52 57  2  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
M  END
> <s_m_entry_id>
1079

> <s_m_entry_name>
CamMedNP_druglike.1095

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.493

> <r_qp_dipole>
     4.739

> <r_qp_SASA>
   638.018

> <r_qp_FOSA>
   489.916

> <r_qp_FISA>
   106.955

> <r_qp_PISA>
    41.147

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1208.472

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0185820

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8599830

> <r_qp_QPpolrz>
    39.392

> <r_qp_QPlogPC16>
    10.503

> <r_qp_QPlogPoct>
    15.334

> <r_qp_QPlogPw>
     5.592

> <r_qp_QPlogPo/w>
     4.296

> <r_qp_QPlogS>
    -5.137

> <r_qp_CIQPlogS>
    -4.318

> <r_qp_QPlogHERG>
    -3.994

> <r_qp_QPPCaco>
   958.618

> <r_qp_QPlogBB>
    -0.702

> <r_qp_QPPMDCK>
   472.619

> <r_qp_QPlogKp>
    -2.866

> <r_qp_IP(eV)>
     9.757

> <r_qp_EA(eV)>
     0.305

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.710

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.376

> <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>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00342

$$$$
SE_UB_7_30A
                    3D
 Structure written by MMmdl.
 54 55  0  0  1  0            999 V2000
    0.9010    0.4190    0.0910 C   0  0  0  0  0  0
   -0.3170    1.0800    0.2340 C   0  0  0  0  0  0
   -0.3460    2.0940    0.6230 H   0  0  0  0  0  0
   -1.5000    0.4310   -0.1230 C   0  0  0  0  0  0
   -2.6330    1.1750    0.0620 O   0  0  0  0  0  0
   -3.8820    0.5610   -0.2530 C   0  0  0  0  0  0
   -4.9850    1.5680    0.0090 C   0  0  0  0  0  0
   -5.9260    1.3230    0.9440 C   0  0  0  0  0  0
   -5.8580    0.3920    1.5080 H   0  0  0  0  0  0
   -7.0870    2.1870    1.3510 C   0  0  0  0  0  0
   -8.3970    1.5020    1.0710 C   0  0  0  0  0  0
   -8.6000    0.6570    1.7290 H   0  0  0  0  0  0
   -9.3250    1.8220    0.1460 C   0  0  0  0  0  0
   -9.1900    2.9380   -0.8530 C   0  0  0  0  0  0
   -8.1870    3.3670   -0.8890 H   0  0  0  0  0  0
   -9.8900    3.7460   -0.6200 H   0  0  0  0  0  0
   -9.4100    2.5710   -1.8620 H   0  0  0  0  0  0
  -10.5990    1.0030    0.0320 C   0  0  0  0  0  0
  -11.8330    1.7640    0.5250 C   0  0  0  0  0  0
  -10.5010    0.0660    0.5980 H   0  0  0  0  0  0
  -10.7340    0.7010   -1.0160 H   0  0  0  0  0  0
  -13.0680    0.9060    0.4560 C   0  0  0  0  0  0
  -13.1700    0.2040    1.2840 H   0  0  0  0  0  0
  -11.9670    2.6950   -0.0340 H   0  0  0  0  0  0
  -11.6900    2.0670    1.5700 H   0  0  0  0  0  0
  -14.0350    0.9360   -0.4810 C   0  0  0  0  0  0
  -15.2320    0.0270   -0.3790 C   0  0  0  0  0  0
  -15.2050   -0.5990    0.5190 H   0  0  0  0  0  0
  -15.2790   -0.6390   -1.2470 H   0  0  0  0  0  0
  -16.1540    0.6180   -0.3430 H   0  0  0  0  0  0
  -14.0320    1.8240   -1.6950 C   0  0  0  0  0  0
  -13.0970    2.3730   -1.8280 H   0  0  0  0  0  0
  -14.8460    2.5530   -1.6300 H   0  0  0  0  0  0
  -14.1780    1.2240   -2.6000 H   0  0  0  0  0  0
   -4.0120    3.3610   -0.6590 H   0  0  0  0  0  0
   -7.0460    3.1850    0.9120 H   0  0  0  0  0  0
   -7.0200    2.3540    2.4340 H   0  0  0  0  0  0
   -4.9260    2.7940   -0.8610 C   0  0  0  0  0  0
   -5.7670    3.4740   -0.7180 H   0  0  0  0  0  0
   -4.9260    2.5040   -1.9180 H   0  0  0  0  0  0
   -4.0190   -0.3350    0.3640 H   0  0  0  0  0  0
   -3.9130    0.2750   -1.3120 H   0  0  0  0  0  0
   -1.4420   -0.8740   -0.6220 C   0  0  0  0  0  0
   -2.3370   -1.4160   -0.9140 H   0  0  0  0  0  0
   -0.2090   -1.5270   -0.7620 C   0  0  0  0  0  0
   -0.1890   -2.5420   -1.1530 H   0  0  0  0  0  0
    0.9740   -0.8790   -0.4040 C   0  0  0  0  0  0
    2.2750   -1.5130   -0.5300 C   0  0  0  0  0  0
    2.3340   -2.5260   -0.9160 H   0  0  0  0  0  0
    3.3730   -0.8480   -0.1720 C   0  0  0  0  0  0
    4.3580   -1.2920   -0.2540 H   0  0  0  0  0  0
    3.3230    0.5250    0.3540 C   0  0  0  0  0  0
    2.0640    1.1170    0.4670 O   0  0  0  0  0  0
    4.3490    1.1120    0.6750 O   0  0  0  0  0  0
  1  2  2  0  0  0
  1 47  1  0  0  0
  1 53  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 43  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  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
 19 22  1  0  0  0
 19 24  1  0  0  0
 19 25  1  0  0  0
 22 23  1  0  0  0
 22 26  2  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
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 45 46  1  0  0  0
 45 47  2  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 50 51  1  0  0  0
 50 52  1  0  0  0
 52 53  1  0  0  0
 52 54  2  0  0  0
M  END
> <s_m_entry_id>
1080

> <s_m_entry_name>
CamMedNP_druglike.1096

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   352.472

> <r_qp_dipole>
     8.199

> <r_qp_SASA>
   723.076

> <r_qp_FOSA>
   424.439

> <r_qp_FISA>
    70.875

> <r_qp_PISA>
   227.763

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1284.667

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0523240

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.7903900

> <r_qp_QPpolrz>
    42.297

> <r_qp_QPlogPC16>
    12.328

> <r_qp_QPlogPoct>
    15.904

> <r_qp_QPlogPw>
     4.927

> <r_qp_QPlogPo/w>
     5.870

> <r_qp_QPlogS>
    -6.915

> <r_qp_CIQPlogS>
    -5.650

> <r_qp_QPlogHERG>
    -6.010

> <r_qp_QPPCaco>
  2107.632

> <r_qp_QPlogBB>
    -0.675

> <r_qp_QPPMDCK>
  1107.475

> <r_qp_QPlogKp>
    -1.255

> <r_qp_IP(eV)>
     9.260

> <r_qp_EA(eV)>
     0.840

> <i_qp_#metab>
9

> <r_qp_QPlogKhsa>
     1.138

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.539

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
2

> <i_qp_#ringatoms>
10

> <i_qp_#in34>
0

> <i_qp_#in56>
10

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.002379

$$$$
PTA_UDS_073_1
                    3D
 Structure written by MMmdl.
 51 52  0  0  1  0            999 V2000
    1.2710    0.0840    0.8470 C   0  0  0  0  0  0
    2.0630    0.7900    1.0940 H   0  0  0  0  0  0
    0.2600   -0.1520    1.7770 C   0  0  0  0  0  0
    0.3100    0.3800    2.7220 H   0  0  0  0  0  0
   -0.7930   -1.0160    1.4680 C   0  0  0  0  0  0
   -1.8530   -1.2610    2.3040 O   0  0  0  0  0  0
   -1.8050   -0.7180    3.6170 C   0  0  0  0  0  0
   -2.6890   -1.0720    4.1560 H   0  0  0  0  0  0
   -1.8460    0.3750    3.5920 H   0  0  0  0  0  0
   -0.9210   -1.0710    4.1600 H   0  0  0  0  0  0
   -0.8260   -1.6720    0.2120 C   0  0  0  0  0  0
    0.2360   -1.4660   -0.7020 C   0  0  0  0  0  0
    1.2640   -0.5640   -0.3940 C   0  0  0  0  0  0
    2.3560   -0.1920   -1.3280 C   0  0  0  0  0  0
    3.0120   -1.2640   -2.1680 C   0  0  0  0  0  0
    4.4420   -0.8760   -2.5460 C   0  0  0  0  0  0
    5.1230   -1.9760   -3.3220 C   0  0  0  0  0  0
    5.0260   -0.6460   -1.6450 H   0  0  0  0  0  0
    4.4450    0.0460   -3.1420 H   0  0  0  0  0  0
    2.4180   -1.4080   -3.0760 H   0  0  0  0  0  0
    3.0330   -2.2000   -1.5980 H   0  0  0  0  0  0
    2.7150    0.9830   -1.3640 O   0  0  0  0  0  0
    5.8460   -2.9740   -2.6550 C   0  0  0  0  0  0
    5.9360   -2.9540   -1.5710 H   0  0  0  0  0  0
    6.4550   -4.0050   -3.3720 C   0  0  0  0  0  0
    7.0160   -4.7730   -2.8460 H   0  0  0  0  0  0
    6.3430   -4.0500   -4.7600 C   0  0  0  0  0  0
    6.8180   -4.8530   -5.3180 H   0  0  0  0  0  0
    5.6200   -3.0660   -5.4330 C   0  0  0  0  0  0
    5.5310   -3.1030   -6.5160 H   0  0  0  0  0  0
    5.0110   -2.0340   -4.7180 C   0  0  0  0  0  0
    4.4470   -1.2760   -5.2560 H   0  0  0  0  0  0
   -2.0260   -2.5390   -0.1370 C   0  0  0  0  0  0
   -2.0890   -2.6880   -1.2210 H   0  0  0  0  0  0
   -2.9360   -1.9780    0.0980 H   0  0  0  0  0  0
   -1.9880   -3.8930    0.5250 C   0  0  0  0  0  0
   -1.1170   -4.4920    0.2650 H   0  0  0  0  0  0
   -2.8830   -4.4330    1.3760 C   0  0  0  0  0  0
   -2.6640   -5.8140    1.9390 C   0  0  0  0  0  0
   -1.7390   -6.2720    1.5740 H   0  0  0  0  0  0
   -3.4930   -6.4720    1.6600 H   0  0  0  0  0  0
   -2.6050   -5.7720    3.0310 H   0  0  0  0  0  0
   -4.1410   -3.7670    1.8580 C   0  0  0  0  0  0
   -4.1130   -3.6590    2.9480 H   0  0  0  0  0  0
   -5.0120   -4.3760    1.5960 H   0  0  0  0  0  0
   -4.3040   -2.7730    1.4380 H   0  0  0  0  0  0
    0.2030   -2.0340   -1.9510 O   0  0  0  0  0  0
    0.5320   -3.4260   -1.9270 C   0  0  0  0  0  0
    1.1930   -3.6320   -2.7740 H   0  0  0  0  0  0
   -0.3740   -4.0200   -2.0680 H   0  0  0  0  0  0
    1.0460   -3.7360   -1.0090 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  5  1  0  0  0
  5  6  1  0  0  0
  5 11  2  0  0  0
  6  7  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 33  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 22  2  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
 17 23  2  0  0  0
 17 31  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
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 31  2  0  0  0
 31 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 46  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 51  1  0  0  0
M  END
> <s_m_entry_id>
1081

> <s_m_entry_name>
CamMedNP_druglike.1097

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.446

> <r_qp_dipole>
     5.150

> <r_qp_SASA>
   646.284

> <r_qp_FOSA>
   342.949

> <r_qp_FISA>
    36.752

> <r_qp_PISA>
   266.583

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1177.200

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0225320

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8342730

> <r_qp_QPpolrz>
    38.367

> <r_qp_QPlogPC16>
    11.292

> <r_qp_QPlogPoct>
    14.297

> <r_qp_QPlogPw>
     5.021

> <r_qp_QPlogPo/w>
     5.328

> <r_qp_QPlogS>
    -5.329

> <r_qp_CIQPlogS>
    -5.356

> <r_qp_QPlogHERG>
    -5.485

> <r_qp_QPPCaco>
  4439.948

> <r_qp_QPlogBB>
    -0.271

> <r_qp_QPPMDCK>
  2477.929

> <r_qp_QPlogKp>
    -0.490

> <r_qp_IP(eV)>
     9.278

> <r_qp_EA(eV)>
     0.254

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
     0.759

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    38.294

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
0

> <i_qp_#in56>
12

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.513486

$$$$
LBS_UY_255_1
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.5620   -0.3160   -0.1860 C   0  0  1  0  0  0
    0.8850   -0.6630   -1.5360 C   0  0  0  0  0  0
    1.1600   -1.6550   -1.9040 H   0  0  0  0  0  0
    1.1670    0.0560   -2.3130 H   0  0  0  0  0  0
   -0.2030   -0.6240   -1.4900 H   0  0  0  0  0  0
    0.8930    0.9610    0.3980 C   0  0  0  0  0  0
    0.8270    1.7520   -0.3560 H   0  0  0  0  0  0
    1.5160    1.3580    1.2100 H   0  0  0  0  0  0
   -0.5190    0.7360    0.9340 C   0  0  0  0  0  0
   -1.2100    0.5000    0.1190 H   0  0  0  0  0  0
   -0.8840    1.6740    1.3730 H   0  0  0  0  0  0
   -0.5610   -0.3520    1.9950 C   0  0  0  0  0  0
   -1.5980   -0.4850    2.3310 H   0  0  0  0  0  0
   -0.0040    0.0090    2.8710 H   0  0  0  0  0  0
    0.0310   -1.7050    1.5340 C   0  0  0  0  0  0
   -0.9560   -2.4320    0.6020 C   0  0  0  0  0  0
   -1.2620   -1.8320   -0.2540 H   0  0  0  0  0  0
   -1.8800   -2.6820    1.1390 H   0  0  0  0  0  0
   -0.5430   -3.3730    0.2270 H   0  0  0  0  0  0
    0.1560   -2.5880    2.8050 C   0  0  0  0  0  0
    0.9130   -2.1940    3.4930 H   0  0  0  0  0  0
    0.4240   -3.6210    2.5630 H   0  0  0  0  0  0
   -0.7940   -2.6260    3.3520 H   0  0  0  0  0  0
    1.4520   -1.4620    0.9080 C   0  0  1  0  0  0
    2.0490   -1.0860    1.7570 H   0  0  0  0  0  0
    2.1760   -2.7540    0.4660 C   0  0  0  0  0  0
    1.6710   -3.2090   -0.3930 H   0  0  0  0  0  0
    2.1610   -3.5010    1.2650 H   0  0  0  0  0  0
    3.6410   -2.4870    0.1210 C   0  0  0  0  0  0
    4.0990   -3.4200   -0.2310 H   0  0  0  0  0  0
    4.1920   -2.1950    1.0240 H   0  0  0  0  0  0
    3.7560   -1.3850   -0.9040 C   0  0  0  0  0  0
    4.3210   -1.6500   -2.0940 C   0  0  0  0  0  0
    4.7200   -2.6350   -2.3190 H   0  0  0  0  0  0
    4.3870   -0.9290   -2.8990 H   0  0  0  0  0  0
    3.1150   -0.0650   -0.4530 C   0  0  1  0  0  0
    3.4340    1.1830   -1.3280 C   0  0  0  0  0  0
    2.5540    1.8240   -1.4360 H   0  0  0  0  0  0
    3.6720    0.9350   -2.3650 H   0  0  0  0  0  0
    4.5330    2.0690   -0.7260 C   0  0  1  0  0  0
    4.1890    2.3840    0.2700 H   0  0  0  0  0  0
    3.5530    0.1480    0.5340 H   0  0  0  0  0  0
    5.9400    1.5110   -0.5880 C   0  0  2  0  0  0
    6.0240    0.8390    0.2720 H   0  0  0  0  0  0
    6.7340    2.7870   -0.4090 C   0  0  0  0  0  0
    6.0030    3.7780   -1.3150 C   0  0  2  0  0  0
    6.6900    3.1170    0.6360 H   0  0  0  0  0  0
    7.7940    2.7050   -0.6760 H   0  0  0  0  0  0
    6.4780    3.8160   -2.3030 H   0  0  0  0  0  0
    6.0410    5.0630   -0.7050 O   0  0  0  0  0  0
    4.6630    3.2870   -1.4780 O   0  0  0  0  0  0
    5.4640    6.0600   -1.5360 C   0  0  0  0  0  0
    5.5540    7.0240   -1.0270 H   0  0  0  0  0  0
    4.4020    5.8590   -1.7060 H   0  0  0  0  0  0
    5.9950    6.1220   -2.4910 H   0  0  0  0  0  0
    6.4810    0.7700   -1.7920 C   0  0  0  0  0  0
    7.1770   -0.0550   -1.5570 H   0  0  0  0  0  0
    6.2540    1.0710   -2.9580 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 36  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  1  0  0  0
 36 42  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
 40 51  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 56  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 46 49  1  0  0  0
 46 50  1  0  0  0
 46 51  1  0  0  0
 50 52  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 56 57  1  0  0  0
 56 58  2  0  0  0
M  END
> <s_m_entry_id>
1082

> <s_m_entry_name>
CamMedNP_druglike.1098

> <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>
1

> <r_qp_mol_MW>
   334.498

> <r_qp_dipole>
     3.340

> <r_qp_SASA>
   594.021

> <r_qp_FOSA>
   546.445

> <r_qp_FISA>
    35.456

> <r_qp_PISA>
    12.120

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.221

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0099420

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8791890

> <r_qp_QPpolrz>
    36.305

> <r_qp_QPlogPC16>
     9.062

> <r_qp_QPlogPoct>
    14.284

> <r_qp_QPlogPw>
     5.909

> <r_qp_QPlogPo/w>
     3.755

> <r_qp_QPlogS>
    -3.995

> <r_qp_CIQPlogS>
    -3.729

> <r_qp_QPlogHERG>
    -3.545

> <r_qp_QPPCaco>
  4567.429

> <r_qp_QPlogBB>
     0.017

> <r_qp_QPPMDCK>
  2554.919

> <r_qp_QPlogKp>
    -1.746

> <r_qp_IP(eV)>
     9.899

> <r_qp_EA(eV)>
    -0.595

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.261

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    44.354

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.606616

$$$$
LBS_UY_257
                    3D
 Structure written by MMmdl.
 58 60  0  0  1  0            999 V2000
    1.4120   -0.2960   -0.0930 C   0  0  1  0  0  0
    0.8730   -0.5610   -1.5210 C   0  0  0  0  0  0
    1.2390   -1.5000   -1.9440 H   0  0  0  0  0  0
    1.1730    0.2400   -2.2060 H   0  0  0  0  0  0
   -0.2150   -0.5860   -1.5690 H   0  0  0  0  0  0
    0.6220    0.8950    0.5200 C   0  0  0  0  0  0
    0.5720    1.7340   -0.1820 H   0  0  0  0  0  0
    1.1510    1.2620    1.4100 H   0  0  0  0  0  0
   -0.8150    0.5580    0.9120 C   0  0  0  0  0  0
   -1.4210    0.3520    0.0250 H   0  0  0  0  0  0
   -1.2670    1.4380    1.3860 H   0  0  0  0  0  0
   -0.8840   -0.6120    1.8820 C   0  0  0  0  0  0
   -1.9350   -0.8210    2.1160 H   0  0  0  0  0  0
   -0.4210   -0.2950    2.8270 H   0  0  0  0  0  0
   -0.1820   -1.8940    1.3720 C   0  0  0  0  0  0
   -1.0460   -2.5890    0.3040 C   0  0  0  0  0  0
   -1.3070   -1.9390   -0.5290 H   0  0  0  0  0  0
   -1.9980   -2.9220    0.7360 H   0  0  0  0  0  0
   -0.5540   -3.4790   -0.1000 H   0  0  0  0  0  0
   -0.1160   -2.8690    2.5790 C   0  0  0  0  0  0
    0.5570   -2.4950    3.3590 H   0  0  0  0  0  0
    0.2280   -3.8650    2.2830 H   0  0  0  0  0  0
   -1.1050   -2.9980    3.0350 H   0  0  0  0  0  0
    1.2710   -1.5330    0.8950 C   0  0  1  0  0  0
    1.7740   -1.2000    1.8200 H   0  0  0  0  0  0
    2.0980   -2.7500    0.4190 C   0  0  0  0  0  0
    1.6890   -3.1580   -0.5110 H   0  0  0  0  0  0
    2.0590   -3.5580    1.1560 H   0  0  0  0  0  0
    3.5710   -2.3880    0.2200 C   0  0  0  0  0  0
    4.1040   -3.2650   -0.1670 H   0  0  0  0  0  0
    4.0330   -2.1460    1.1850 H   0  0  0  0  0  0
    3.7020   -1.2020   -0.7020 C   0  0  0  0  0  0
    4.3530   -1.3370   -1.8700 C   0  0  0  0  0  0
    4.8140   -2.2810   -2.1490 H   0  0  0  0  0  0
    4.4280   -0.5440   -2.6030 H   0  0  0  0  0  0
    2.9690    0.0460   -0.1920 C   0  0  1  0  0  0
    3.3040    1.3710   -0.9310 C   0  0  0  0  0  0
    2.4740    2.0770   -0.8420 H   0  0  0  0  0  0
    3.3990    1.2310   -2.0140 H   0  0  0  0  0  0
    4.5360    2.1210   -0.3880 C   0  0  1  0  0  0
    4.3660    2.3580    0.6690 H   0  0  0  0  0  0
    3.3020    0.2020    0.8440 H   0  0  0  0  0  0
    5.8950    1.4670   -0.5960 C   0  0  1  0  0  0
    5.9310    0.9050   -1.5330 H   0  0  0  0  0  0
    6.8100    2.6670   -0.7000 C   0  0  0  0  0  0
    5.9520    3.6740   -1.4380 C   0  0  2  0  0  0
    7.0920    3.0440    0.2920 H   0  0  0  0  0  0
    7.7440    2.4530   -1.2300 H   0  0  0  0  0  0
    6.0520    3.5340   -2.5220 H   0  0  0  0  0  0
    6.3620    4.9850   -1.0740 O   0  0  0  0  0  0
    4.5970    3.3930   -1.0730 O   0  0  0  0  0  0
    5.6450    5.9830   -1.7870 C   0  0  0  0  0  0
    6.0320    6.9610   -1.4890 H   0  0  0  0  0  0
    4.5790    5.9460   -1.5420 H   0  0  0  0  0  0
    5.7900    5.8660   -2.8650 H   0  0  0  0  0  0
    6.3530    0.5770    0.5340 C   0  0  0  0  0  0
    7.2890    0.0230    0.3430 H   0  0  0  0  0  0
    5.7750    0.4600    1.6090 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 36  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  1  0  0  0
 36 42  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
 40 51  1  0  0  0
 43 44  1  0  0  0
 43 45  1  0  0  0
 43 56  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 46 49  1  0  0  0
 46 50  1  0  0  0
 46 51  1  0  0  0
 50 52  1  0  0  0
 52 53  1  0  0  0
 52 54  1  0  0  0
 52 55  1  0  0  0
 56 57  1  0  0  0
 56 58  2  0  0  0
M  END
> <s_m_entry_id>
1083

> <s_m_entry_name>
CamMedNP_druglike.1099

> <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>
1

> <r_qp_mol_MW>
   334.498

> <r_qp_dipole>
     3.273

> <r_qp_SASA>
   591.166

> <r_qp_FOSA>
   545.805

> <r_qp_FISA>
    31.179

> <r_qp_PISA>
    14.182

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1124.181

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.400

> <r_qp_dip^2/V>
   0.0095320

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8844630

> <r_qp_QPpolrz>
    36.403

> <r_qp_QPlogPC16>
     9.080

> <r_qp_QPlogPoct>
    14.313

> <r_qp_QPlogPw>
     5.887

> <r_qp_QPlogPo/w>
     3.800

> <r_qp_QPlogS>
    -3.941

> <r_qp_CIQPlogS>
    -3.729

> <r_qp_QPlogHERG>
    -3.469

> <r_qp_QPPCaco>
  5014.562

> <r_qp_QPlogBB>
     0.057

> <r_qp_QPPMDCK>
  2826.305

> <r_qp_QPlogKp>
    -1.660

> <r_qp_IP(eV)>
     9.863

> <r_qp_EA(eV)>
    -0.542

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.267

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.967

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.837762

$$$$
AYI_GOD_UB_005
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    1.3130    0.8100    0.0590 C   0  0  2  0  0  0
    1.2900    1.4010    1.5000 C   0  0  0  0  0  0
    2.1080    1.0100    2.1130 H   0  0  0  0  0  0
    0.3730    1.1740    2.0460 H   0  0  0  0  0  0
    1.3770    2.4940    1.4720 H   0  0  0  0  0  0
    0.0080    1.2770   -0.6420 C   0  0  0  0  0  0
    0.0180    0.9710   -1.6920 H   0  0  0  0  0  0
   -0.0380    2.3740   -0.6650 H   0  0  0  0  0  0
   -1.2850    0.7530   -0.0160 C   0  0  0  0  0  0
   -2.0530    0.7020   -0.7980 H   0  0  0  0  0  0
   -1.6620    1.4750    0.7190 H   0  0  0  0  0  0
   -1.1530   -0.6100    0.6590 C   0  0  0  0  0  0
   -2.1260   -1.1170    0.6190 H   0  0  0  0  0  0
   -0.9580   -0.4670    1.7290 H   0  0  0  0  0  0
   -0.0490   -1.5000    0.0540 C   0  0  0  0  0  0
   -0.4790   -1.9200   -1.3700 C   0  0  0  0  0  0
   -0.5140   -1.0820   -2.0680 H   0  0  0  0  0  0
   -1.4830   -2.3610   -1.3560 H   0  0  0  0  0  0
    0.1850   -2.6810   -1.7930 H   0  0  0  0  0  0
    0.0120   -2.8010    0.8970 C   0  0  0  0  0  0
    0.2590   -2.5860    1.9430 H   0  0  0  0  0  0
    0.7630   -3.4980    0.5130 H   0  0  0  0  0  0
   -0.9530   -3.3210    0.8900 H   0  0  0  0  0  0
    1.3580   -0.7710    0.1350 C   0  0  1  0  0  0
    1.7330   -0.9990    1.1450 H   0  0  0  0  0  0
    2.4210   -1.4080   -0.7920 C   0  0  0  0  0  0
    2.2420   -2.4800   -0.9260 H   0  0  0  0  0  0
    3.3930   -1.3700   -0.2890 H   0  0  0  0  0  0
    2.5550   -0.7420   -2.1520 C   0  0  0  0  0  0
    1.6840   -0.9810   -2.7710 H   0  0  0  0  0  0
    3.4160   -1.1830   -2.6670 H   0  0  0  0  0  0
    2.7240    0.7490   -2.0730 C   0  0  2  0  0  0
    2.5580    1.4270   -0.7180 C   0  0  2  0  0  0
    2.3220    2.4870   -0.8980 H   0  0  0  0  0  0
    3.8900    1.4260    0.0930 C   0  0  0  0  0  0
    3.7320    1.9220    1.0560 H   0  0  0  0  0  0
    5.0140    2.2060   -0.5460 C   0  0  0  0  0  0
    4.7790    3.2640   -0.6750 H   0  0  0  0  0  0
    7.1590    2.7530   -1.4860 C   0  0  0  0  0  0
    6.7880    3.7900   -1.5510 H   0  0  0  0  0  0
    6.0710   -0.3270   -0.2730 H   0  0  0  0  0  0
    6.7440    0.3440   -0.8130 C   0  0  0  0  0  0
    7.7000    0.3180   -0.2790 H   0  0  0  0  0  0
    4.2010    0.4120    0.3360 H   0  0  0  0  0  0
    6.2210    1.7450   -0.9200 C   0  0  0  0  0  0
    6.9480   -0.2290   -2.1950 C   0  0  0  0  0  0
    7.9590   -0.1040   -2.6210 H   0  0  0  0  0  0
    8.2840    2.4530   -1.8670 O   0  0  0  0  0  0
    6.0530   -0.7560   -2.8500 O   0  0  0  0  0  0
    2.0050    1.4290   -3.1290 O   0  0  0  0  0  0
    3.4240    1.4630   -3.2240 C   0  0  0  0  0  0
    3.8970    2.4220   -3.0680 H   0  0  0  0  0  0
    3.8960    0.8610   -3.9920 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 33  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 50  1  0  0  0
 32 51  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 44  1  0  0  0
 37 38  1  0  0  0
 37 45  2  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 48  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
 46 47  1  0  0  0
 46 49  2  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
M  END
> <s_m_entry_id>
1084

> <s_m_entry_name>
CamMedNP_druglike.1100

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   318.455

> <r_qp_dipole>
     4.501

> <r_qp_SASA>
   515.850

> <r_qp_FOSA>
   407.456

> <r_qp_FISA>
   102.345

> <r_qp_PISA>
     6.049

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1025.057

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0197680

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9531040

> <r_qp_QPpolrz>
    31.716

> <r_qp_QPlogPC16>
     8.989

> <r_qp_QPlogPoct>
    13.603

> <r_qp_QPlogPw>
     6.505

> <r_qp_QPlogPo/w>
     2.359

> <r_qp_QPlogS>
    -2.037

> <r_qp_CIQPlogS>
    -2.880

> <r_qp_QPlogHERG>
    -2.320

> <r_qp_QPPCaco>
  1060.141

> <r_qp_QPlogBB>
    -0.489

> <r_qp_QPPMDCK>
   526.945

> <r_qp_QPlogKp>
    -2.904

> <r_qp_IP(eV)>
    10.239

> <r_qp_EA(eV)>
     0.557

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.224

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.908

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.976

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
3

> <i_qp_#in56>
9

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
3.645278

$$$$
JFA_UY_005
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    1.3520    0.2670   -0.0230 C   0  0  1  0  0  0
    1.2050   -0.2250   -1.4840 C   0  0  0  0  0  0
    2.1550   -0.5030   -1.9380 H   0  0  0  0  0  0
    0.8020    0.5660   -2.1260 H   0  0  0  0  0  0
    0.5390   -1.0860   -1.5760 H   0  0  0  0  0  0
   -0.0310    0.9110    0.4440 C   0  0  1  0  0  0
   -0.4660    2.1800   -0.3400 C   0  0  0  0  0  0
   -1.3950    3.0720    0.4500 C   0  0  0  0  0  0
   -0.9820    3.3850    1.4110 H   0  0  0  0  0  0
   -2.6100    3.5310    0.0990 C   0  0  0  0  0  0
   -3.3500    3.2560   -1.1740 C   0  0  0  0  0  0
   -2.7610    2.7170   -1.9200 H   0  0  0  0  0  0
   -3.6630    4.1960   -1.6430 H   0  0  0  0  0  0
   -0.8840    1.9180   -1.3140 H   0  0  0  0  0  0
    0.4040    2.8070   -0.5540 H   0  0  0  0  0  0
    0.1240    1.2370    1.4850 H   0  0  0  0  0  0
   -1.0800   -0.2020    0.5040 C   0  0  2  0  0  0
   -2.0570   -0.4860   -0.6220 C   0  0  0  0  0  0
   -2.4460    0.2280    0.5600 O   0  0  0  0  0  0
   -2.4370   -1.4940   -0.7420 H   0  0  0  0  0  0
   -1.9860    0.0600   -1.5520 H   0  0  0  0  0  0
   -0.7580   -1.3180    1.4540 C   0  0  0  0  0  0
   -1.5360   -2.0910    1.4440 H   0  0  0  0  0  0
   -0.7200   -0.9250    2.4770 H   0  0  0  0  0  0
    0.5850   -1.9500    1.0900 C   0  0  0  0  0  0
    0.8110   -2.7030    1.8510 H   0  0  0  0  0  0
    0.4960   -2.4830    0.1380 H   0  0  0  0  0  0
    1.7030   -0.8820    1.0150 C   0  0  1  0  0  0
    1.6770   -0.3800    1.9970 H   0  0  0  0  0  0
    3.1550   -1.4790    0.9420 C   0  0  0  0  0  0
    3.3910   -2.4330   -0.2440 C   0  0  0  0  0  0
    3.3830   -1.9300   -1.2100 H   0  0  0  0  0  0
    2.6480   -3.2360   -0.2730 H   0  0  0  0  0  0
    4.3740   -2.9130   -0.1630 H   0  0  0  0  0  0
    3.4520   -2.3020    2.2250 C   0  0  0  0  0  0
    2.8750   -3.2320    2.2600 H   0  0  0  0  0  0
    3.2240   -1.7280    3.1300 H   0  0  0  0  0  0
    4.5100   -2.5840    2.2740 H   0  0  0  0  0  0
    4.1830   -0.3220    0.9150 C   0  0  0  0  0  0
    4.2060    0.1660    1.8990 H   0  0  0  0  0  0
    5.1940   -0.7160    0.7490 H   0  0  0  0  0  0
    3.8900    0.7440   -0.1300 C   0  0  0  0  0  0
    4.0330    0.3400   -1.1370 H   0  0  0  0  0  0
    4.6220    1.5540   -0.0250 H   0  0  0  0  0  0
    2.4870    1.3260    0.0270 C   0  0  0  0  0  0
    2.3550    2.0740   -0.7640 H   0  0  0  0  0  0
    2.4380    1.8670    0.9810 H   0  0  0  0  0  0
   -3.2870    4.4520    1.0620 C   0  0  0  0  0  0
   -4.2610    4.8470    0.7270 H   0  0  0  0  0  0
   -2.8190    4.7770    2.1480 O   0  0  0  0  0  0
   -4.5790    2.4360   -0.8720 C   0  0  0  0  0  0
   -4.4440    1.3420   -0.8710 H   0  0  0  0  0  0
   -5.6640    2.9370   -0.5890 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  1 45  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 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 51  1  0  0  0
 17 18  1  0  0  0
 17 19  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
 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
 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
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
M  END
> <s_m_entry_id>
1085

> <s_m_entry_name>
CamMedNP_druglike.1101

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   318.455

> <r_qp_dipole>
     8.807

> <r_qp_SASA>
   540.043

> <r_qp_FOSA>
   404.693

> <r_qp_FISA>
   129.820

> <r_qp_PISA>
     5.529

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1050.275

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0738550

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9252770

> <r_qp_QPpolrz>
    32.720

> <r_qp_QPlogPC16>
     9.235

> <r_qp_QPlogPoct>
    14.766

> <r_qp_QPlogPw>
     6.746

> <r_qp_QPlogPo/w>
     2.333

> <r_qp_QPlogS>
    -2.495

> <r_qp_CIQPlogS>
    -2.880

> <r_qp_QPlogHERG>
    -2.767

> <r_qp_QPPCaco>
   581.852

> <r_qp_QPlogBB>
    -0.749

> <r_qp_QPPMDCK>
   275.512

> <r_qp_QPlogKp>
    -3.413

> <r_qp_IP(eV)>
    10.043

> <r_qp_EA(eV)>
     0.144

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.150

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.091

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.364

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
3

> <i_qp_#in56>
9

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.393613

$$$$
LBS_UY_153_1
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    1.1940    0.0640   -0.0730 C   0  0  1  0  0  0
    0.9470   -0.7780   -1.3490 C   0  0  0  0  0  0
    1.8670   -1.1420   -1.8030 H   0  0  0  0  0  0
    0.4620   -0.1810   -2.1290 H   0  0  0  0  0  0
    0.3120   -1.6470   -1.1680 H   0  0  0  0  0  0
   -0.1750    0.7700    0.3620 C   0  0  1  0  0  0
   -0.7620    1.7260   -0.7180 C   0  0  0  0  0  0
   -1.5920    2.8520   -0.1430 C   0  0  0  0  0  0
   -1.1790    3.3090    0.7580 H   0  0  0  0  0  0
   -2.7280    3.3540   -0.6620 C   0  0  0  0  0  0
   -3.4240    2.8780   -1.9010 C   0  0  0  0  0  0
   -4.4920    3.1190   -1.8920 H   0  0  0  0  0  0
   -3.3540    1.7920   -2.0180 H   0  0  0  0  0  0
   -1.3210    1.1550   -1.4650 H   0  0  0  0  0  0
    0.0450    2.2270   -1.2590 H   0  0  0  0  0  0
    0.0730    1.3940    1.2340 H   0  0  0  0  0  0
   -1.1650   -0.2820    0.8860 C   0  0  2  0  0  0
   -1.9210   -0.9660   -0.1260 O   0  0  0  0  0  0
   -2.6740   -0.1510    0.7800 C   0  0  0  0  0  0
   -3.2960   -0.6600    1.5080 H   0  0  0  0  0  0
   -3.1370    0.7380    0.3830 H   0  0  0  0  0  0
   -0.6470   -1.1800    1.9750 C   0  0  0  0  0  0
   -1.3730   -1.9650    2.2200 H   0  0  0  0  0  0
   -0.5150   -0.5840    2.8870 H   0  0  0  0  0  0
    0.6750   -1.8350    1.5940 C   0  0  0  0  0  0
    0.5100   -2.5670    0.7970 H   0  0  0  0  0  0
    1.0230   -2.3990    2.4640 H   0  0  0  0  0  0
    1.7110   -0.7760    1.1660 C   0  0  1  0  0  0
    1.7400   -0.0510    1.9970 H   0  0  0  0  0  0
    3.1840   -1.3190    1.0940 C   0  0  0  0  0  0
    3.3710   -2.5320    0.1620 C   0  0  0  0  0  0
    3.2510   -2.2880   -0.8920 H   0  0  0  0  0  0
    2.6760   -3.3420    0.4060 H   0  0  0  0  0  0
    4.3840   -2.9420    0.2620 H   0  0  0  0  0  0
    3.6450   -1.7820    2.5030 C   0  0  0  0  0  0
    3.1320   -2.6930    2.8260 H   0  0  0  0  0  0
    3.4650   -1.0070    3.2570 H   0  0  0  0  0  0
    4.7190   -2.0030    2.5130 H   0  0  0  0  0  0
    4.1350   -0.1710    0.6780 C   0  0  0  0  0  0
    5.1480   -0.5580    0.5100 H   0  0  0  0  0  0
    4.2200    0.5480    1.5040 H   0  0  0  0  0  0
    3.6820    0.5880   -0.5580 C   0  0  0  0  0  0
    3.7540   -0.0490   -1.4450 H   0  0  0  0  0  0
    4.3710    1.4240   -0.7330 H   0  0  0  0  0  0
    2.2680    1.1420   -0.4000 C   0  0  0  0  0  0
    2.0240    1.6680   -1.3290 H   0  0  0  0  0  0
    2.2770    1.9000    0.3940 H   0  0  0  0  0  0
   -3.3710    4.4820    0.0690 C   0  0  0  0  0  0
   -4.3030    4.8620   -0.3820 H   0  0  0  0  0  0
   -2.9260    4.9800    1.0970 O   0  0  0  0  0  0
   -2.7970    3.5460   -3.1000 C   0  0  0  0  0  0
   -3.0400    4.6140   -3.2370 H   0  0  0  0  0  0
   -2.0450    2.9690   -3.8800 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  1 45  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 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 51  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 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
 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
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
M  END
> <s_m_entry_id>
1086

> <s_m_entry_name>
CamMedNP_druglike.1102

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   318.455

> <r_qp_dipole>
     2.256

> <r_qp_SASA>
   564.177

> <r_qp_FOSA>
   428.061

> <r_qp_FISA>
   133.371

> <r_qp_PISA>
     2.745

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1066.324

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0047730

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8946960

> <r_qp_QPpolrz>
    33.336

> <r_qp_QPlogPC16>
     9.240

> <r_qp_QPlogPoct>
    13.963

> <r_qp_QPlogPw>
     6.810

> <r_qp_QPlogPo/w>
     2.410

> <r_qp_QPlogS>
    -2.953

> <r_qp_CIQPlogS>
    -2.880

> <r_qp_QPlogHERG>
    -3.249

> <r_qp_QPPCaco>
   538.447

> <r_qp_QPlogBB>
    -0.849

> <r_qp_QPPMDCK>
   253.366

> <r_qp_QPlogKp>
    -3.488

> <r_qp_IP(eV)>
    10.263

> <r_qp_EA(eV)>
     0.440

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.104

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.939

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.937

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
3

> <i_qp_#in56>
9

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.115474

$$$$
LBS_UY_261
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    1.3020    0.4590   -0.6490 C   0  0  1  0  0  0
    1.3810    0.0980   -2.1530 C   0  0  0  0  0  0
    2.3700   -0.2450   -2.4560 H   0  0  0  0  0  0
    1.1790    0.9690   -2.7820 H   0  0  0  0  0  0
    0.6720   -0.6790   -2.4450 H   0  0  0  0  0  0
   -0.0910    1.1980   -0.3520 C   0  0  1  0  0  0
   -0.3380    2.5580   -1.0720 C   0  0  0  0  0  0
    0.4810    3.7190   -0.5600 C   0  0  0  0  0  0
    0.4280    3.8300    0.5240 H   0  0  0  0  0  0
    1.1990    4.6290   -1.2390 C   0  0  0  0  0  0
    1.9090    5.7570   -0.5420 C   0  0  0  0  0  0
    1.6450    5.8330    0.5180 H   0  0  0  0  0  0
    1.6620    6.7200   -1.0040 H   0  0  0  0  0  0
   -1.3650    2.8770   -0.8670 H   0  0  0  0  0  0
   -0.2920    2.4350   -2.1540 H   0  0  0  0  0  0
   -0.0920    1.4330    0.7240 H   0  0  0  0  0  0
   -1.2520    0.1990   -0.5280 C   0  0  2  0  0  0
   -1.6930    0.0130   -1.8810 O   0  0  0  0  0  0
   -2.6520    0.5880   -0.9860 C   0  0  0  0  0  0
   -3.4900   -0.0350   -0.6920 H   0  0  0  0  0  0
   -2.9380    1.6150   -1.1560 H   0  0  0  0  0  0
   -1.1420   -1.0690    0.2700 C   0  0  0  0  0  0
   -1.9480   -1.7690    0.0150 H   0  0  0  0  0  0
   -1.2660   -0.8260    1.3320 H   0  0  0  0  0  0
    0.1960   -1.7670    0.0580 C   0  0  0  0  0  0
    0.2400   -2.1830   -0.9530 H   0  0  0  0  0  0
    0.2310   -2.6190    0.7430 H   0  0  0  0  0  0
    1.3740   -0.8030    0.3100 C   0  0  1  0  0  0
    1.2000   -0.3910    1.3190 H   0  0  0  0  0  0
    2.7650   -1.5270    0.4390 C   0  0  0  0  0  0
    3.1360   -2.4100   -0.7680 C   0  0  0  0  0  0
    3.3280   -1.8410   -1.6760 H   0  0  0  0  0  0
    2.3560   -3.1460   -0.9880 H   0  0  0  0  0  0
    4.0550   -2.9740   -0.5650 H   0  0  0  0  0  0
    2.7570   -2.4670    1.6760 C   0  0  0  0  0  0
    2.4180   -1.9410    2.5750 H   0  0  0  0  0  0
    3.7630   -2.8530    1.8820 H   0  0  0  0  0  0
    2.1090   -3.3370    1.5290 H   0  0  0  0  0  0
    3.8710   -0.4780    0.6960 C   0  0  0  0  0  0
    4.8600   -0.9540    0.6760 H   0  0  0  0  0  0
    3.7540   -0.0650    1.7070 H   0  0  0  0  0  0
    3.8590    0.6800   -0.2880 C   0  0  0  0  0  0
    4.1420    0.3360   -1.2880 H   0  0  0  0  0  0
    4.6270    1.4060    0.0070 H   0  0  0  0  0  0
    2.5040    1.3830   -0.3170 C   0  0  0  0  0  0
    2.5820    2.1840   -1.0580 H   0  0  0  0  0  0
    2.3440    1.8560    0.6600 H   0  0  0  0  0  0
    1.3370    4.6240   -2.7160 C   0  0  0  0  0  0
    1.5220    5.6140   -3.1670 H   0  0  0  0  0  0
    1.2890    3.6200   -3.4160 O   0  0  0  0  0  0
    3.3960    5.5270   -0.6360 C   0  0  0  0  0  0
    3.8230    4.8270    0.1030 H   0  0  0  0  0  0
    4.0980    6.0360   -1.5050 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  1 45  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 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 51  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 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
 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
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
 51 52  1  0  0  0
 51 53  2  0  0  0
M  END
> <s_m_entry_id>
1087

> <s_m_entry_name>
CamMedNP_druglike.1103

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   318.455

> <r_qp_dipole>
     7.287

> <r_qp_SASA>
   535.156

> <r_qp_FOSA>
   428.964

> <r_qp_FISA>
   103.502

> <r_qp_PISA>
     2.690

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1043.717

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0508810

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9298360

> <r_qp_QPpolrz>
    32.431

> <r_qp_QPlogPC16>
     8.997

> <r_qp_QPlogPoct>
    14.225

> <r_qp_QPlogPw>
     6.536

> <r_qp_QPlogPo/w>
     2.469

> <r_qp_QPlogS>
    -2.403

> <r_qp_CIQPlogS>
    -2.880

> <r_qp_QPlogHERG>
    -2.680

> <r_qp_QPPCaco>
  1033.690

> <r_qp_QPlogBB>
    -0.536

> <r_qp_QPPMDCK>
   512.749

> <r_qp_QPlogKp>
    -2.938

> <r_qp_IP(eV)>
    10.210

> <r_qp_EA(eV)>
     0.327

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.169

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.355

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.584

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
3

> <i_qp_#in56>
9

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
1.454519

$$$$
LBS_UY_155_1
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    0.9930    0.0680   -0.1640 C   0  0  1  0  0  0
    0.5150   -0.8480   -1.3190 C   0  0  0  0  0  0
    1.3320   -1.3690   -1.8160 H   0  0  0  0  0  0
    0.0270   -0.2660   -2.1070 H   0  0  0  0  0  0
   -0.2010   -1.6070   -0.9920 H   0  0  0  0  0  0
   -0.2420    0.9340    0.3540 C   0  0  1  0  0  0
   -0.7860    1.9650   -0.6790 C   0  0  0  0  0  0
   -1.7320    2.9780   -0.0720 C   0  0  0  0  0  0
   -1.4270    3.3500    0.9070 H   0  0  0  0  0  0
   -2.8720    3.4370   -0.6330 C   0  0  0  0  0  0
   -3.3920    3.0360   -1.9560 C   0  0  1  0  0  0
   -3.8250    3.9960   -2.9390 O   0  0  0  0  0  0
   -3.9420    2.1010   -1.9390 H   0  0  0  0  0  0
   -1.2500    1.4480   -1.5240 H   0  0  0  0  0  0
    0.0450    2.5520   -1.0840 H   0  0  0  0  0  0
    0.1340    1.5420    1.1920 H   0  0  0  0  0  0
   -1.2860   -0.0120    0.9630 C   0  0  0  0  0  0
   -2.5470   -0.1880    0.5330 C   0  0  0  0  0  0
   -3.2140   -0.8930    1.0200 H   0  0  0  0  0  0
   -2.9570    0.3410   -0.3180 H   0  0  0  0  0  0
   -0.7640   -0.8210    2.1240 C   0  0  0  0  0  0
   -1.5240   -1.5120    2.5110 H   0  0  0  0  0  0
   -0.5180   -0.1400    2.9490 H   0  0  0  0  0  0
    0.4770   -1.6230    1.7280 C   0  0  0  0  0  0
    0.1910   -2.4310    1.0460 H   0  0  0  0  0  0
    0.8580   -2.1050    2.6340 H   0  0  0  0  0  0
    1.5600   -0.7220    1.0890 C   0  0  1  0  0  0
    1.7530    0.0610    1.8420 H   0  0  0  0  0  0
    2.9570   -1.4200    0.9140 C   0  0  0  0  0  0
    2.9220   -2.7210    0.0900 C   0  0  0  0  0  0
    2.7080   -2.5580   -0.9650 H   0  0  0  0  0  0
    2.1870   -3.4310    0.4800 H   0  0  0  0  0  0
    3.8970   -3.2240    0.1230 H   0  0  0  0  0  0
    3.5280   -1.8060    2.3060 C   0  0  0  0  0  0
    2.9660   -2.6240    2.7680 H   0  0  0  0  0  0
    3.5140   -0.9540    2.9940 H   0  0  0  0  0  0
    4.5690   -2.1430    2.2240 H   0  0  0  0  0  0
    3.9580   -0.4170    0.2900 C   0  0  0  0  0  0
    4.9040   -0.9210    0.0540 H   0  0  0  0  0  0
    4.2040    0.3580    1.0300 H   0  0  0  0  0  0
    3.4400    0.2790   -0.9600 C   0  0  0  0  0  0
    3.3450   -0.4370   -1.7830 H   0  0  0  0  0  0
    4.1820    1.0170   -1.2880 H   0  0  0  0  0  0
    2.1150    0.9930   -0.7060 C   0  0  0  0  0  0
    1.8070    1.4620   -1.6480 H   0  0  0  0  0  0
    2.2910    1.8090    0.0070 H   0  0  0  0  0  0
   -3.6300    4.4010    0.2340 C   0  0  0  0  0  0
   -4.9220    4.4700   -0.1880 O   0  0  0  0  0  0
   -5.7430    5.3630    0.5660 C   0  0  0  0  0  0
   -6.7460    5.3490    0.1310 H   0  0  0  0  0  0
   -5.3540    6.3840    0.5070 H   0  0  0  0  0  0
   -5.8110    5.0320    1.6070 H   0  0  0  0  0  0
   -3.1600    5.0090    1.1870 O   0  0  0  0  0  0
   -2.5800    3.3460   -3.1940 C   0  0  0  0  0  0
   -1.6830    3.9460   -3.1100 H   0  0  0  0  0  0
   -2.5530    2.6060   -3.9840 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  1 44  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 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 54  1  0  0  0
 12 54  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 38  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
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  1  0  0  0
 47 53  2  0  0  0
 48 49  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
M  END
> <s_m_entry_id>
1088

> <s_m_entry_name>
CamMedNP_druglike.1104

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   332.482

> <r_qp_dipole>
     4.756

> <r_qp_SASA>
   598.487

> <r_qp_FOSA>
   528.030

> <r_qp_FISA>
    45.976

> <r_qp_PISA>
    24.480

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.634

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0200740

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8749140

> <r_qp_QPpolrz>
    36.599

> <r_qp_QPlogPC16>
     9.251

> <r_qp_QPlogPoct>
    13.830

> <r_qp_QPlogPw>
     4.696

> <r_qp_QPlogPo/w>
     4.408

> <r_qp_QPlogS>
    -4.813

> <r_qp_CIQPlogS>
    -4.165

> <r_qp_QPlogHERG>
    -3.673

> <r_qp_QPPCaco>
  3630.002

> <r_qp_QPlogBB>
    -0.078

> <r_qp_QPPMDCK>
  1993.164

> <r_qp_QPlogKp>
    -1.897

> <r_qp_IP(eV)>
     9.945

> <r_qp_EA(eV)>
     0.138

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.649

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.320

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
3

> <i_qp_#in56>
10

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.064904

$$$$
PTA_UDS_136
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    1.0500   -0.0360   -0.1750 C   0  0  1  0  0  0
    0.2660   -1.1000   -0.9860 C   0  0  0  0  0  0
    0.8500   -1.5330   -1.7970 H   0  0  0  0  0  0
   -0.6110   -0.6580   -1.4710 H   0  0  0  0  0  0
   -0.0920   -1.9270   -0.3680 H   0  0  0  0  0  0
    0.0500    0.6770    0.8420 C   0  0  1  0  0  0
   -1.0600    1.5340    0.1620 C   0  0  0  0  0  0
   -0.6070    2.2020   -0.5780 H   0  0  0  0  0  0
   -1.7880    2.4440    1.1280 C   0  0  0  0  0  0
   -1.1440    2.9340    1.8590 H   0  0  0  0  0  0
   -3.1170    2.6860    1.1450 C   0  0  0  0  0  0
   -4.0990    2.1080    0.2050 C   0  0  2  0  0  0
   -4.4190    1.1070    0.4750 H   0  0  0  0  0  0
   -3.9930    2.4340   -1.2680 C   0  0  0  0  0  0
   -3.2670    3.1640   -1.6040 H   0  0  0  0  0  0
   -4.1990    1.6460   -1.9810 H   0  0  0  0  0  0
   -5.0810    2.9120   -0.4770 O   0  0  0  0  0  0
   -1.7590    0.8900   -0.3780 H   0  0  0  0  0  0
    0.6540    1.3980    1.4170 H   0  0  0  0  0  0
   -0.4400   -0.3600    1.8610 C   0  0  0  0  0  0
   -1.7120   -0.7510    2.0490 C   0  0  0  0  0  0
   -1.9640   -1.5050    2.7880 H   0  0  0  0  0  0
   -2.5390   -0.3560    1.4740 H   0  0  0  0  0  0
    0.6710   -0.9910    2.6640 C   0  0  0  0  0  0
    1.1420   -0.2190    3.2840 H   0  0  0  0  0  0
    0.2890   -1.7520    3.3550 H   0  0  0  0  0  0
    1.7190   -1.6320    1.7510 C   0  0  0  0  0  0
    1.2960   -2.5230    1.2750 H   0  0  0  0  0  0
    2.5370   -1.9810    2.3880 H   0  0  0  0  0  0
    2.2370   -0.6350    0.6880 C   0  0  1  0  0  0
    2.6130    0.2250    1.2700 H   0  0  0  0  0  0
    3.5040   -1.1330   -0.0970 C   0  0  0  0  0  0
    3.3220   -2.4850   -0.8120 C   0  0  0  0  0  0
    2.9660   -3.2620   -0.1290 H   0  0  0  0  0  0
    4.2780   -2.8360   -1.2210 H   0  0  0  0  0  0
    2.6370   -2.4370   -1.6570 H   0  0  0  0  0  0
    4.6910   -1.3220    0.8870 C   0  0  0  0  0  0
    4.8440   -0.4300    1.5050 H   0  0  0  0  0  0
    5.6260   -1.5080    0.3450 H   0  0  0  0  0  0
    4.5370   -2.1740    1.5560 H   0  0  0  0  0  0
    3.9410   -0.0460   -1.1090 C   0  0  0  0  0  0
    4.3590    0.8120   -0.5640 H   0  0  0  0  0  0
    4.7520   -0.4230   -1.7460 H   0  0  0  0  0  0
    2.8140    0.4670   -1.9930 C   0  0  0  0  0  0
    2.4820   -0.3170   -2.6810 H   0  0  0  0  0  0
    3.1980    1.2780   -2.6240 H   0  0  0  0  0  0
    1.6420    0.9980   -1.1700 C   0  0  0  0  0  0
    0.8740    1.3410   -1.8730 H   0  0  0  0  0  0
    1.9800    1.8840   -0.6160 H   0  0  0  0  0  0
   -3.5540    3.5950    2.2570 C   0  0  0  0  0  0
   -2.8160    4.3410    2.8870 O   0  0  0  0  0  0
   -4.8890    3.4400    2.4690 O   0  0  0  0  0  0
   -5.4210    4.2610    3.5100 C   0  0  0  0  0  0
   -6.4950    4.0650    3.5810 H   0  0  0  0  0  0
   -5.2760    5.3200    3.2750 H   0  0  0  0  0  0
   -4.9580    4.0090    4.4690 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  1 47  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 19  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 18  1  0  0  0
  9 10  1  0  0  0
  9 11  2  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 17  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 17  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  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
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 41  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 44 47  1  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 50 51  2  0  0  0
 50 52  1  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
 53 56  1  0  0  0
M  END
> <s_m_entry_id>
1089

> <s_m_entry_name>
CamMedNP_druglike.1105

> <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>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   332.482

> <r_qp_dipole>
     4.758

> <r_qp_SASA>
   598.416

> <r_qp_FOSA>
   527.997

> <r_qp_FISA>
    45.936

> <r_qp_PISA>
    24.482

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.540

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0200930

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8749700

> <r_qp_QPpolrz>
    36.596

> <r_qp_QPlogPC16>
     9.250

> <r_qp_QPlogPoct>
    13.829

> <r_qp_QPlogPw>
     4.696

> <r_qp_QPlogPo/w>
     4.407

> <r_qp_QPlogS>
    -4.812

> <r_qp_CIQPlogS>
    -4.165

> <r_qp_QPlogHERG>
    -3.672

> <r_qp_QPPCaco>
  3633.176

> <r_qp_QPlogBB>
    -0.078

> <r_qp_QPPMDCK>
  1995.048

> <r_qp_QPlogKp>
    -1.896

> <r_qp_IP(eV)>
     9.945

> <r_qp_EA(eV)>
     0.138

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.649

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.314

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
13

> <i_qp_#in34>
3

> <i_qp_#in56>
10

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.065218

$$$$
AYI_GOD_UB_001
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    1.1800    0.2160    0.5490 C   0  0  2  0  0  0
    1.8270   -0.1260    1.9240 C   0  0  0  0  0  0
    2.6280   -0.8610    1.8560 H   0  0  0  0  0  0
    1.0830   -0.5480    2.6120 H   0  0  0  0  0  0
    2.2240    0.7660    2.4190 H   0  0  0  0  0  0
    0.1180    1.3090    0.8890 C   0  0  0  0  0  0
    0.6020    2.2660    1.1120 H   0  0  0  0  0  0
   -0.4080    1.0270    1.8120 H   0  0  0  0  0  0
   -0.9400    1.5330   -0.1780 C   0  0  0  0  0  0
   -0.5020    1.9540   -1.0870 H   0  0  0  0  0  0
   -1.6600    2.2770    0.1860 H   0  0  0  0  0  0
   -1.6780    0.2360   -0.4680 C   0  0  0  0  0  0
   -2.4750    0.4340   -1.1960 H   0  0  0  0  0  0
   -2.1820   -0.0920    0.4510 H   0  0  0  0  0  0
   -0.7470   -0.8870   -0.9800 C   0  0  0  0  0  0
   -0.3480   -0.5730   -2.4340 C   0  0  0  0  0  0
    0.2000    0.3660   -2.5270 H   0  0  0  0  0  0
   -1.2390   -0.4730   -3.0670 H   0  0  0  0  0  0
    0.2570   -1.3680   -2.8790 H   0  0  0  0  0  0
   -1.5980   -2.1860   -1.0210 C   0  0  0  0  0  0
   -1.9220   -2.4810   -0.0170 H   0  0  0  0  0  0
   -1.0470   -3.0270   -1.4540 H   0  0  0  0  0  0
   -2.5010   -2.0450   -1.6280 H   0  0  0  0  0  0
    0.4700   -1.0880    0.0120 C   0  0  1  0  0  0
   -0.0110   -1.5260    0.9020 H   0  0  0  0  0  0
    1.4780   -2.1730   -0.4570 C   0  0  0  0  0  0
    1.1200   -2.6780   -1.3590 H   0  0  0  0  0  0
    1.5220   -2.9660    0.3020 H   0  0  0  0  0  0
    2.9070   -1.7030   -0.7180 C   0  0  0  0  0  0
    3.3880   -2.4170   -1.4000 H   0  0  0  0  0  0
    3.5050   -1.7470    0.1960 H   0  0  0  0  0  0
    2.9490   -0.3180   -1.2760 C   0  0  2  0  0  0
    2.2390    0.7800   -0.4880 C   0  0  2  0  0  0
    1.6570    1.3480   -1.2240 H   0  0  0  0  0  0
    3.2430    1.8320    0.0820 C   0  0  0  0  0  0
    2.7440    2.4690    0.8200 H   0  0  0  0  0  0
    3.5040    2.5060   -0.7430 H   0  0  0  0  0  0
    4.5110    1.3020    0.7040 C   0  0  0  0  0  0
    5.7500    1.7270    0.4260 C   0  0  0  0  0  0
    6.9370    1.1530    1.0850 C   0  0  0  0  0  0
    8.0050    1.9390    0.7670 O   0  0  0  0  0  0
    7.5480    3.1340    0.1260 C   0  0  0  0  0  0
    8.2760    3.4420   -0.6310 H   0  0  0  0  0  0
    7.4740    3.9260    0.8800 H   0  0  0  0  0  0
    6.2110    2.7990   -0.4890 C   0  0  0  0  0  0
    6.3440    2.3940   -1.4980 H   0  0  0  0  0  0
    5.5580    3.6740   -0.5350 H   0  0  0  0  0  0
    6.9720    0.1460    1.7710 O   0  0  0  0  0  0
    4.4040    0.5140    1.4450 H   0  0  0  0  0  0
    2.6880   -0.2790   -2.6930 O   0  0  0  0  0  0
    4.0220    0.0280   -2.3030 C   0  0  0  0  0  0
    4.3420    1.0520   -2.4370 H   0  0  0  0  0  0
    4.7920   -0.7030   -2.5160 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 33  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  1  0  0  0
 32 50  1  0  0  0
 32 51  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  2  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 48  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 50 51  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
M  END
> <s_m_entry_id>
1090

> <s_m_entry_name>
CamMedNP_druglike.1106

> <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>
   318.455

> <r_qp_dipole>
     4.441

> <r_qp_SASA>
   525.520

> <r_qp_FOSA>
   461.479

> <r_qp_FISA>
    59.571

> <r_qp_PISA>
     4.470

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1024.176

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0192550

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9350300

> <r_qp_QPpolrz>
    32.950

> <r_qp_QPlogPC16>
     8.559

> <r_qp_QPlogPoct>
    13.291

> <r_qp_QPlogPw>
     5.683

> <r_qp_QPlogPo/w>
     3.135

> <r_qp_QPlogS>
    -3.069

> <r_qp_CIQPlogS>
    -3.514

> <r_qp_QPlogHERG>
    -2.605

> <r_qp_QPPCaco>
  2697.661

> <r_qp_QPlogBB>
    -0.072

> <r_qp_QPPMDCK>
  1446.093

> <r_qp_QPlogKp>
    -2.314

> <r_qp_IP(eV)>
    10.390

> <r_qp_EA(eV)>
     0.228

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.126

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.899

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
3

> <i_qp_#in56>
14

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
1.318338

$$$$
LBS_UY_228_1
                    3D
 Structure written by MMmdl.
 47 51  0  0  1  0            999 V2000
    1.2570    1.0390   -1.0520 C   0  0  0  0  0  0
    0.1410    1.7300   -1.4770 C   0  0  0  0  0  0
    0.1700    2.7980   -1.6580 H   0  0  0  0  0  0
   -1.0340    1.0010   -1.6740 C   0  0  0  0  0  0
   -1.9340    1.5110   -2.0100 H   0  0  0  0  0  0
   -1.0690   -0.3860   -1.4440 C   0  0  0  0  0  0
   -1.9960   -0.9310   -1.6040 H   0  0  0  0  0  0
    0.0690   -1.0770   -1.0080 C   0  0  0  0  0  0
    0.0210   -2.1450   -0.8320 H   0  0  0  0  0  0
    1.2330   -0.3640   -0.8080 C   0  0  0  0  0  0
    2.4850   -0.7580   -0.3640 N   0  0  0  0  0  0
    3.3000    0.3640   -0.4340 C   0  0  0  0  0  0
    2.6200    1.4780   -0.7620 C   0  0  0  0  0  0
    4.7710    0.3360   -0.0880 C   0  0  1  0  0  0
    5.2270    0.0260   -1.0390 H   0  0  0  0  0  0
    5.3430    1.7030    0.1150 N   0  0  0  0  0  0
    4.3470    2.7650    0.3730 C   0  0  0  0  0  0
    4.8430    3.7440    0.3610 H   0  0  0  0  0  0
    3.9150    2.6380    1.3760 H   0  0  0  0  0  0
    3.2120    2.8190   -0.6720 C   0  0  0  0  0  0
    3.5980    3.1310   -1.6490 H   0  0  0  0  0  0
    2.4690    3.5570   -0.3510 H   0  0  0  0  0  0
    2.9360   -2.0250    0.1670 C   0  0  2  0  0  0
    3.4650   -2.5730   -0.6220 H   0  0  0  0  0  0
    1.8580   -2.8130    0.6760 O   0  0  0  0  0  0
    2.1060   -4.2090    0.5860 C   0  0  0  0  0  0
    3.0110   -4.4840    1.1360 H   0  0  0  0  0  0
    2.1960   -4.5130   -0.4610 H   0  0  0  0  0  0
    1.2570   -4.7370    1.0280 H   0  0  0  0  0  0
    3.8700   -1.6740    1.3470 C   0  0  0  0  0  0
    4.1780   -2.5940    1.8630 H   0  0  0  0  0  0
    3.2810   -1.1240    2.0980 H   0  0  0  0  0  0
    5.1280   -0.8280    0.9430 C   0  0  1  0  0  0
    6.1520   -1.8380    0.3120 C   0  0  0  0  0  0
    7.5200   -1.2940   -0.0850 C   0  0  0  0  0  0
    8.1180   -2.0960   -0.5320 H   0  0  0  0  0  0
    8.0760   -0.9230    0.7800 H   0  0  0  0  0  0
    7.4430   -0.4960   -0.8280 H   0  0  0  0  0  0
    5.7080   -2.2890   -0.5840 H   0  0  0  0  0  0
    6.3230   -2.6680    1.0130 H   0  0  0  0  0  0
    6.4560    1.7780    1.0580 C   0  0  0  0  0  0
    6.6220    2.8140    1.3790 H   0  0  0  0  0  0
    7.3820    1.5020    0.5410 H   0  0  0  0  0  0
    6.3160    0.9190    2.2720 C   0  0  0  0  0  0
    6.7730    1.2640    3.1950 H   0  0  0  0  0  0
    5.7220   -0.2790    2.2280 C   0  0  0  0  0  0
    5.7020   -0.8970    3.1220 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 23  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 33  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 30  1  0  0  0
 25 26  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
 33 34  1  0  0  0
 33 46  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 40  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 46 47  1  0  0  0
M  END
> <s_m_entry_id>
1091

> <s_m_entry_name>
CamMedNP_druglike.1107

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <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>
   308.422

> <r_qp_dipole>
     3.619

> <r_qp_SASA>
   556.216

> <r_qp_FOSA>
   334.088

> <r_qp_FISA>
     4.743

> <r_qp_PISA>
   217.385

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1002.628

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0130650

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8709940

> <r_qp_QPpolrz>
    34.763

> <r_qp_QPlogPC16>
     9.168

> <r_qp_QPlogPoct>
    13.047

> <r_qp_QPlogPw>
     5.772

> <r_qp_QPlogPo/w>
     3.729

> <r_qp_QPlogS>
    -3.275

> <r_qp_CIQPlogS>
    -3.544

> <r_qp_QPlogHERG>
    -5.382

> <r_qp_QPPCaco>
  2227.541

> <r_qp_QPlogBB>
     0.800

> <r_qp_QPPMDCK>
  1300.733

> <r_qp_QPlogKp>
    -2.712

> <r_qp_IP(eV)>
     7.999

> <r_qp_EA(eV)>
    -0.307

> <i_qp_#metab>
4

> <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>
    14.211

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.317959

$$$$
JFA_UY_038_1
                    3D
 Structure written by MMmdl.
 61 65  0  0  1  0            999 V2000
    1.4520    0.8010   -0.0160 C   0  0  2  0  0  0
    1.8220    1.2610    1.4320 C   0  0  0  0  0  0
    2.1130    2.3180    1.4650 H   0  0  0  0  0  0
    2.6250    0.6720    1.8770 H   0  0  0  0  0  0
    0.9710    1.1450    2.1180 H   0  0  0  0  0  0
    0.0700    1.3990   -0.2030 C   0  0  0  0  0  0
   -0.0280    2.4670   -0.0020 H   0  0  0  0  0  0
   -1.0280    0.7540   -0.5910 C   0  0  0  0  0  0
   -1.9760    1.2700   -0.6980 H   0  0  0  0  0  0
   -1.0310   -0.6740   -0.9290 C   0  0  0  0  0  0
   -2.0890   -1.1660   -1.3130 O   0  0  0  0  0  0
    0.2630   -1.4890   -0.8360 C   0  0  0  0  0  0
    0.6660   -1.8780   -2.2660 C   0  0  0  0  0  0
    0.9340   -1.0140   -2.8680 H   0  0  0  0  0  0
   -0.1650   -2.3650   -2.7920 H   0  0  0  0  0  0
    1.5000   -2.5850   -2.2850 H   0  0  0  0  0  0
   -0.1250   -2.8100   -0.1120 C   0  0  0  0  0  0
   -0.8920   -3.3650   -0.6660 H   0  0  0  0  0  0
   -0.5390   -2.6080    0.8840 H   0  0  0  0  0  0
    0.7310   -3.4810    0.0070 H   0  0  0  0  0  0
    1.3820   -0.7710    0.0080 C   0  0  1  0  0  0
    1.0860   -1.0090    1.0440 H   0  0  0  0  0  0
    2.7690   -1.4160   -0.1280 C   0  0  0  0  0  0
    2.6960   -2.5000   -0.2660 H   0  0  0  0  0  0
    3.3430   -1.2890    0.7960 H   0  0  0  0  0  0
    3.5900   -0.8460   -1.2640 C   0  0  0  0  0  0
    4.0720   -1.6070   -2.1050 O   0  0  0  0  0  0
    3.8600    0.6690   -1.2360 C   0  0  2  0  0  0
    4.7960    0.9370   -0.0280 C   0  0  0  0  0  0
    5.6990    0.3160   -0.0700 H   0  0  0  0  0  0
    4.3500    0.6990    0.9340 H   0  0  0  0  0  0
    5.1020    1.9890    0.0120 H   0  0  0  0  0  0
    2.4910    1.4380   -1.0600 C   0  0  1  0  0  0
    2.7650    2.4260   -0.6540 H   0  0  0  0  0  0
    4.6260    1.0810   -2.5040 C   0  0  0  0  0  0
    3.9170    1.5120   -3.7770 C   0  0  1  0  0  0
    3.4530    0.2860   -4.5880 C   0  0  0  0  0  0
    4.2970   -0.3440   -4.8920 H   0  0  0  0  0  0
    2.9150    0.5880   -5.4940 H   0  0  0  0  0  0
    2.7740   -0.3530   -4.0200 H   0  0  0  0  0  0
    2.7480    2.4300   -3.4260 C   0  0  0  0  0  0
    2.1830    2.6880   -4.3310 H   0  0  0  0  0  0
    3.1100    3.3800   -3.0110 H   0  0  0  0  0  0
    1.8070    1.7970   -2.4100 C   0  0  0  0  0  0
    1.3210    0.9290   -2.8500 H   0  0  0  0  0  0
    1.0130    2.5340   -2.2390 H   0  0  0  0  0  0
    5.9600    1.1390   -2.6870 C   0  0  0  0  0  0
    6.3430    1.6270   -4.0460 C   0  0  0  0  0  0
    6.6500    0.7820   -4.6720 H   0  0  0  0  0  0
    7.1690    2.3440   -3.9980 H   0  0  0  0  0  0
    4.9020    2.4860   -5.9840 C   0  0  0  0  0  0
    5.0500    2.3100   -4.5020 C   0  0  1  0  0  0
    5.0820    3.3280   -4.0790 H   0  0  0  0  0  0
    6.7100    0.8560   -1.9620 H   0  0  0  0  0  0
    5.3860    1.6900   -7.0050 C   0  0  0  0  0  0
    5.9640    0.7760   -7.0310 H   0  0  0  0  0  0
    5.0380    2.1850   -8.2190 O   0  0  0  0  0  0
    4.3240    3.3150   -7.9910 C   0  0  0  0  0  0
    3.9730    3.8320   -8.8730 H   0  0  0  0  0  0
    4.2120    3.5470   -6.6410 C   0  0  0  0  0  0
    3.6960    4.3780   -6.1830 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  1 33  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  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  1  0  0  0
 12 17  1  0  0  0
 12 21  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  1  0  0  0
 17 20  1  0  0  0
 21 22  1  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  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 35  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 44  1  0  0  0
 35 36  1  0  0  0
 35 47  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 52  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  1  0  0  0
 47 54  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 48 52  1  0  0  0
 51 52  1  0  0  0
 51 55  2  0  0  0
 51 60  1  0  0  0
 52 53  1  0  0  0
 55 56  1  0  0  0
 55 57  1  0  0  0
 57 58  1  0  0  0
 58 59  1  0  0  0
 58 60  2  0  0  0
 60 61  1  0  0  0
M  END
> <s_m_entry_id>
1092

> <s_m_entry_name>
CamMedNP_druglike.1108

> <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>
   392.537

> <r_qp_dipole>
     6.114

> <r_qp_SASA>
   589.209

> <r_qp_FOSA>
   339.279

> <r_qp_FISA>
    57.105

> <r_qp_PISA>
   192.825

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.998

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0316520

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9170540

> <r_qp_QPpolrz>
    42.951

> <r_qp_QPlogPC16>
    11.127

> <r_qp_QPlogPoct>
    17.108

> <r_qp_QPlogPw>
     7.270

> <r_qp_QPlogPo/w>
     4.639

> <r_qp_QPlogS>
    -5.027

> <r_qp_CIQPlogS>
    -5.928

> <r_qp_QPlogHERG>
    -3.794

> <r_qp_QPPCaco>
  2846.898

> <r_qp_QPlogBB>
     0.111

> <r_qp_QPPMDCK>
  1532.753

> <r_qp_QPlogKp>
    -1.893

> <r_qp_IP(eV)>
     9.235

> <r_qp_EA(eV)>
     0.287

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.843

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.912

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
22

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.04728

$$$$
JFA_UY_018_1
                    3D
 Structure written by MMmdl.
 29 32  0  0  1  0            999 V2000
    1.3190    0.7180    0.0720 C   0  0  0  0  0  0
    0.1140    1.3920    0.0880 C   0  0  0  0  0  0
    0.0660    2.4760    0.1090 H   0  0  0  0  0  0
   -1.0590    0.6280    0.0760 C   0  0  0  0  0  0
   -2.0250    1.1280    0.0880 H   0  0  0  0  0  0
   -1.0130   -0.7810    0.0480 C   0  0  0  0  0  0
   -1.9430   -1.3450    0.0390 H   0  0  0  0  0  0
    0.2060   -1.4640    0.0320 C   0  0  0  0  0  0
    0.2370   -2.5480    0.0110 H   0  0  0  0  0  0
    1.3580   -0.7030    0.0440 C   0  0  0  0  0  0
    2.7030   -1.1330    0.0320 N   0  0  0  0  0  0
    3.4730    0.0300    0.0530 C   0  0  0  0  0  0
    2.6880    1.1790    0.0770 C   0  0  0  0  0  0
    4.8420    0.0510    0.0500 C   0  0  0  0  0  0
    5.4850    1.2390    0.0710 N   0  0  0  0  0  0
    4.7110    2.3720    0.0950 C   0  0  0  0  0  0
    5.2800    3.2990    0.1120 H   0  0  0  0  0  0
    3.3140    2.4010    0.0990 C   0  0  0  0  0  0
    2.7690    3.3360    0.1190 H   0  0  0  0  0  0
    3.2670   -2.3830    0.0060 C   0  0  0  0  0  0
    2.6650   -3.4500   -0.0130 O   0  0  0  0  0  0
    4.7680   -2.3840    0.0020 C   0  0  0  0  0  0
    5.1830   -3.3830   -0.0180 H   0  0  0  0  0  0
    5.5220   -1.2660    0.0220 C   0  0  0  0  0  0
    7.2600   -1.2400    0.0180 S   0  0  0  0  0  0
    7.7610   -2.9690   -0.0160 C   0  0  0  0  0  0
    8.8540   -3.0210   -0.0200 H   0  0  0  0  0  0
    7.3970   -3.4650   -0.9200 H   0  0  0  0  0  0
    7.4010   -3.4980    0.8700 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 20  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  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
 25 26  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>
1093

> <s_m_entry_name>
CamMedNP_druglike.1109

> <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>
   266.317

> <r_qp_dipole>
     2.895

> <r_qp_SASA>
   478.716

> <r_qp_FOSA>
    86.166

> <r_qp_FISA>
    65.353

> <r_qp_PISA>
   289.556

> <r_qp_WPSA>
    37.641

> <r_qp_volume>
   812.252

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0103210

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8794570

> <r_qp_QPpolrz>
    28.475

> <r_qp_QPlogPC16>
     8.571

> <r_qp_QPlogPoct>
    11.852

> <r_qp_QPlogPw>
     7.510

> <r_qp_QPlogPo/w>
     2.433

> <r_qp_QPlogS>
    -2.934

> <r_qp_CIQPlogS>
    -3.600

> <r_qp_QPlogHERG>
    -4.863

> <r_qp_QPPCaco>
  2377.699

> <r_qp_QPlogBB>
     0.032

> <r_qp_QPPMDCK>
  2028.277

> <r_qp_QPlogKp>
    -1.608

> <r_qp_IP(eV)>
     8.960

> <r_qp_EA(eV)>
     1.359

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.270

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    42.685

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
7.647657

$$$$
JFA_UY_019
                    3D
 Structure written by MMmdl.
 29 32  0  0  1  0            999 V2000
    1.4250    0.7010    0.3180 C   0  0  0  0  0  0
    0.2310    1.2780    0.7020 C   0  0  0  0  0  0
    0.0980    2.3550    0.7200 H   0  0  0  0  0  0
   -0.8140    0.4250    1.0720 C   0  0  0  0  0  0
   -1.7680    0.8480    1.3800 H   0  0  0  0  0  0
   -0.6560   -0.9770    1.0540 C   0  0  0  0  0  0
   -1.4900   -1.6110    1.3470 H   0  0  0  0  0  0
    0.5520   -1.5630    0.6640 C   0  0  0  0  0  0
    0.6680   -2.6410    0.6510 H   0  0  0  0  0  0
    1.5790   -0.7160    0.3000 C   0  0  0  0  0  0
    2.8860   -1.0390   -0.1290 N   0  0  0  0  0  0
    3.5110    0.1850   -0.3680 C   0  0  0  0  0  0
    2.6810    1.2680   -0.1160 C   0  0  0  0  0  0
    4.7980    0.3170   -0.8040 C   0  0  0  0  0  0
    5.3300    1.5340   -1.0120 N   0  0  0  0  0  0
    4.5090    2.6060   -0.7620 C   0  0  0  0  0  0
    4.9720    3.5740   -0.9420 H   0  0  0  0  0  0
    3.1820    2.5320   -0.3160 C   0  0  0  0  0  0
    2.5970    3.4260   -0.1420 H   0  0  0  0  0  0
    3.5280   -2.2470   -0.3150 C   0  0  0  0  0  0
    3.0090   -3.3430   -0.1160 O   0  0  0  0  0  0
    4.9710   -2.1130   -0.7960 C   0  0  0  0  0  0
    5.8640   -3.5740   -1.0870 S   0  0  0  0  0  0
    6.0900   -4.1560    0.6100 C   0  0  0  0  0  0
    6.7230   -5.0470    0.6010 H   0  0  0  0  0  0
    5.1330   -4.4200    1.0680 H   0  0  0  0  0  0
    6.5800   -3.3890    1.2170 H   0  0  0  0  0  0
    5.5430   -0.9150   -1.0260 C   0  0  0  0  0  0
    6.5620   -0.8080   -1.3810 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 20  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  2  0  0  0
 18 19  1  0  0  0
 20 21  2  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
M  END
> <s_m_entry_id>
1094

> <s_m_entry_name>
CamMedNP_druglike.1110

> <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>
   266.317

> <r_qp_dipole>
     5.085

> <r_qp_SASA>
   482.101

> <r_qp_FOSA>
    83.455

> <r_qp_FISA>
    56.193

> <r_qp_PISA>
   300.836

> <r_qp_WPSA>
    41.617

> <r_qp_volume>
   816.664

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0316680

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8764410

> <r_qp_QPpolrz>
    28.760

> <r_qp_QPlogPC16>
     8.639

> <r_qp_QPlogPoct>
    12.229

> <r_qp_QPlogPw>
     7.534

> <r_qp_QPlogPo/w>
     2.554

> <r_qp_QPlogS>
    -3.015

> <r_qp_CIQPlogS>
    -3.600

> <r_qp_QPlogHERG>
    -4.966

> <r_qp_QPPCaco>
  2904.198

> <r_qp_QPlogBB>
     0.118

> <r_qp_QPPMDCK>
  2647.310

> <r_qp_QPlogKp>
    -1.399

> <r_qp_IP(eV)>
     8.872

> <r_qp_EA(eV)>
     1.525

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.257

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    41.077

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
0

> <i_qp_#in56>
16

> <i_qp_#noncon>
0

> <i_qp_#nonHatm>
19

> <r_qp_Jm>
10.247512

$$$$
BNG_UY_111
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.8160    3.4880   -0.1780 C   0  0  0  0  0  0
    0.4890    3.3580   -0.6080 C   0  0  0  0  0  0
    0.2120    2.5900   -1.3280 H   0  0  0  0  0  0
   -0.4950    4.2160   -0.1160 C   0  0  0  0  0  0
   -1.5240    4.1130   -0.4520 H   0  0  0  0  0  0
   -0.1580    5.2060    0.8050 C   0  0  0  0  0  0
   -0.9230    5.8760    1.1880 H   0  0  0  0  0  0
    1.1630    5.3380    1.2330 C   0  0  0  0  0  0
    1.4170    6.1150    1.9520 H   0  0  0  0  0  0
    2.1480    4.4750    0.7380 C   0  0  0  0  0  0
    3.5340    4.6180    1.1900 C   0  0  0  0  0  0
    3.8300    5.5060    1.9830 O   0  0  0  0  0  0
    4.5600    3.6870    0.6900 C   0  0  0  0  0  0
    4.2500    2.6690   -0.2210 C   0  0  0  0  0  0
    2.8480    2.5770   -0.7090 C   0  0  0  0  0  0
    2.5080    1.7660   -1.5620 O   0  0  0  0  0  0
    5.8630    3.8470    1.1630 C   0  0  0  0  0  0
    6.1070    4.6370    1.8710 H   0  0  0  0  0  0
    6.8690    2.9950    0.7270 C   0  0  0  0  0  0
    7.8790    3.1410    1.1060 H   0  0  0  0  0  0
    6.5940    1.9610   -0.1820 C   0  0  0  0  0  0
    5.2670    1.7730   -0.6540 C   0  0  0  0  0  0
    4.9500    0.6440   -1.6080 C   0  0  0  0  0  0
    4.6760    1.0430   -2.5900 H   0  0  0  0  0  0
    4.1420    0.0230   -1.2070 H   0  0  0  0  0  0
    5.7830   -0.0430   -1.7690 H   0  0  0  0  0  0
    9.0000   -1.0700   -0.1240 C   0  0  0  0  0  0
    9.7320   -0.8180   -1.0800 O   0  0  0  0  0  0
    9.2030   -2.3130    0.7030 C   0  0  0  0  0  0
    8.3090   -2.9390    0.6480 H   0  0  0  0  0  0
    9.4060   -2.0350    1.7400 H   0  0  0  0  0  0
   10.0550   -2.8790    0.3160 H   0  0  0  0  0  0
    7.8530   -0.1700    0.2890 C   0  0  0  0  0  0
    8.0080    0.1160    1.3360 H   0  0  0  0  0  0
    6.9290   -0.7570    0.2310 H   0  0  0  0  0  0
    7.7600    1.0780   -0.5860 C   0  0  0  0  0  0
    7.6960    0.8240   -1.6510 H   0  0  0  0  0  0
    8.6940    1.6510   -0.5050 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 22  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  2  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 26  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 27 33  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
M  END
> <s_m_entry_id>
1095

> <s_m_entry_name>
CamMedNP_druglike.1111

> <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>
   292.334

> <r_qp_dipole>
     3.768

> <r_qp_SASA>
   554.795

> <r_qp_FOSA>
   195.229

> <r_qp_FISA>
   119.762

> <r_qp_PISA>
   239.804

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   961.516

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0147640

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8491870

> <r_qp_QPpolrz>
    32.690

> <r_qp_QPlogPC16>
     9.663

> <r_qp_QPlogPoct>
    14.078

> <r_qp_QPlogPw>
     8.748

> <r_qp_QPlogPo/w>
     2.098

> <r_qp_QPlogS>
    -3.101

> <r_qp_CIQPlogS>
    -3.337

> <r_qp_QPlogHERG>
    -5.116

> <r_qp_QPPCaco>
   724.766

> <r_qp_QPlogBB>
    -0.725

> <r_qp_QPPMDCK>
   349.334

> <r_qp_QPlogKp>
    -2.594

> <r_qp_IP(eV)>
     9.791

> <r_qp_EA(eV)>
     1.442

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.323

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.422

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.010

> <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>
22

> <r_qp_Jm>
0.590732

$$$$
SO_UY_029
                    3D
 Structure written by MMmdl.
 31 32  0  0  1  0            999 V2000
    1.4370    0.6970    0.0820 C   0  0  0  0  0  0
    0.3750    1.4810    0.5330 C   0  0  0  0  0  0
    0.5330    2.5190    0.8170 H   0  0  0  0  0  0
   -0.9140    0.9370    0.6270 C   0  0  0  0  0  0
   -1.7100    1.5820    0.9860 H   0  0  0  0  0  0
   -1.1480   -0.3940    0.2690 C   0  0  0  0  0  0
   -2.3520   -1.0410    0.3140 O   0  0  0  0  0  0
   -3.4990   -0.2700    0.6760 C   0  0  0  0  0  0
   -4.6820   -1.1910    0.6340 C   0  0  0  0  0  0
   -4.5530   -2.0860    1.2420 H   0  0  0  0  0  0
   -5.8370   -1.0460   -0.0460 C   0  0  0  0  0  0
   -6.9070   -2.1050    0.0360 C   0  0  0  0  0  0
   -6.6180   -2.9420    0.6800 H   0  0  0  0  0  0
   -7.1160   -2.5090   -0.9600 H   0  0  0  0  0  0
   -7.8310   -1.6790    0.4410 H   0  0  0  0  0  0
   -6.1930    0.1190   -0.9260 C   0  0  0  0  0  0
   -5.4370    0.9060   -0.9400 H   0  0  0  0  0  0
   -7.1270    0.5770   -0.5830 H   0  0  0  0  0  0
   -6.3350   -0.2200   -1.9580 H   0  0  0  0  0  0
   -3.6070    0.5740   -0.0100 H   0  0  0  0  0  0
   -3.3900    0.1000    1.7020 H   0  0  0  0  0  0
   -0.0850   -1.1800   -0.1790 C   0  0  0  0  0  0
   -0.2520   -2.2160   -0.4590 H   0  0  0  0  0  0
    1.1890   -0.6260   -0.2680 C   0  0  0  0  0  0
    2.2260   -1.4600   -0.7300 O   0  0  0  0  0  0
    3.5300   -0.9810   -0.8490 C   0  0  0  0  0  0
    4.4480   -1.6860   -1.2490 O   0  0  0  0  0  0
    3.7670    0.4220   -0.4720 C   0  0  0  0  0  0
    4.7860    0.7770   -0.5700 H   0  0  0  0  0  0
    2.7900    1.2150   -0.0340 C   0  0  0  0  0  0
    2.9850    2.2470    0.2390 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  1 30  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 22  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 11  2  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  1  0  0  0
 16 18  1  0  0  0
 16 19  1  0  0  0
 22 23  1  0  0  0
 22 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 29  1  0  0  0
 28 30  2  0  0  0
 30 31  1  0  0  0
M  END
> <s_m_entry_id>
1096

> <s_m_entry_name>
CamMedNP_druglike.1112

> <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>
   230.263

> <r_qp_dipole>
     8.302

> <r_qp_SASA>
   494.411

> <r_qp_FOSA>
   207.054

> <r_qp_FISA>
    71.819

> <r_qp_PISA>
   215.538

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   815.429

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0845140

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8537570

> <r_qp_QPpolrz>
    26.612

> <r_qp_QPlogPC16>
     7.712

> <r_qp_QPlogPoct>
    11.129

> <r_qp_QPlogPw>
     5.403

> <r_qp_QPlogPo/w>
     2.887

> <r_qp_QPlogS>
    -3.396

> <r_qp_CIQPlogS>
    -3.055

> <r_qp_QPlogHERG>
    -4.926

> <r_qp_QPPCaco>
  2064.606

> <r_qp_QPlogBB>
    -0.274

> <r_qp_QPPMDCK>
  1083.058

> <r_qp_QPlogKp>
    -1.796

> <r_qp_IP(eV)>
     9.248

> <r_qp_EA(eV)>
     0.825

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.012

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.248

> <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>
17

> <r_qp_Jm>
1.479824

$$$$
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>
1097

> <s_m_entry_name>
CamMedNP_druglike.1113

> <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

$$$$
LBS_UY_230_1
                    3D
 Structure written by MMmdl.
 42 46  0  0  1  0            999 V2000
    1.3420    1.0580   -1.2430 C   0  0  0  0  0  0
    0.2420    1.7080   -1.7590 C   0  0  0  0  0  0
    0.2290    2.7830   -1.8940 H   0  0  0  0  0  0
   -0.8670    0.9280   -2.1070 C   0  0  0  0  0  0
   -1.7530    1.4080   -2.5180 H   0  0  0  0  0  0
   -0.8600   -0.4710   -1.9300 C   0  0  0  0  0  0
   -1.7410   -1.0480   -2.2050 H   0  0  0  0  0  0
    0.2560   -1.1260   -1.4020 C   0  0  0  0  0  0
    0.2560   -2.2000   -1.2580 H   0  0  0  0  0  0
    1.3460   -0.3460   -1.0770 C   0  0  0  0  0  0
    2.5720   -0.6890   -0.4870 N   0  0  0  0  0  0
    3.3340    0.4480   -0.4140 C   0  0  0  0  0  0
    2.6390    1.5390   -0.7770 C   0  0  0  0  0  0
    4.7840    0.4460   -0.0340 C   0  0  1  0  0  0
    5.2620    0.2710   -1.0090 H   0  0  0  0  0  0
    5.2910    1.8030    0.3090 N   0  0  0  0  0  0
    4.2630    2.8460    0.5010 C   0  0  0  0  0  0
    4.7430    3.8320    0.5320 H   0  0  0  0  0  0
    3.7670    2.7000    1.4710 H   0  0  0  0  0  0
    3.1910    2.8920   -0.6170 C   0  0  0  0  0  0
    3.6310    3.2370   -1.5590 H   0  0  0  0  0  0
    2.4090    3.6030   -0.3280 H   0  0  0  0  0  0
    2.9630   -1.9070    0.0160 C   0  0  0  0  0  0
    2.4620   -2.9970   -0.2460 O   0  0  0  0  0  0
    3.9750   -1.7410    1.1410 C   0  0  0  0  0  0
    4.3140   -2.7410    1.4420 H   0  0  0  0  0  0
    3.4030   -1.3460    1.9940 H   0  0  0  0  0  0
    5.1880   -0.8110    0.8380 C   0  0  1  0  0  0
    6.2450   -1.6930    0.0880 C   0  0  0  0  0  0
    7.5830   -1.0370   -0.2410 C   0  0  0  0  0  0
    8.2150   -1.7460   -0.7860 H   0  0  0  0  0  0
    8.1260   -0.7500    0.6640 H   0  0  0  0  0  0
    7.4650   -0.1540   -0.8740 H   0  0  0  0  0  0
    5.8050   -2.0540   -0.8500 H   0  0  0  0  0  0
    6.4630   -2.5900    0.6840 H   0  0  0  0  0  0
    6.3400    1.8610    1.3210 C   0  0  0  0  0  0
    6.3670    2.8490    1.7980 H   0  0  0  0  0  0
    7.3120    1.7660    0.8220 H   0  0  0  0  0  0
    6.2660    0.8240    2.3930 C   0  0  0  0  0  0
    6.7090    1.0640    3.3550 H   0  0  0  0  0  0
    5.7620   -0.3970    2.1810 C   0  0  0  0  0  0
    5.8020   -1.1320    2.9820 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1 10  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  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 23  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 28  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 20  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 23 24  2  0  0  0
 23 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 41  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 35  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
1098

> <s_m_entry_name>
CamMedNP_druglike.1114

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
1

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   292.380

> <r_qp_dipole>
     4.467

> <r_qp_SASA>
   506.347

> <r_qp_FOSA>
   238.834

> <r_qp_FISA>
    42.955

> <r_qp_PISA>
   224.558

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   918.453

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0217210

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9024470

> <r_qp_QPpolrz>
    32.105

> <r_qp_QPlogPC16>
     8.853

> <r_qp_QPlogPoct>
    13.237

> <r_qp_QPlogPw>
     7.462

> <r_qp_QPlogPo/w>
     2.291

> <r_qp_QPlogS>
    -1.812

> <r_qp_CIQPlogS>
    -2.665

> <r_qp_QPlogHERG>
    -4.908

> <r_qp_QPPCaco>
   967.061

> <r_qp_QPlogBB>
     0.550

> <r_qp_QPPMDCK>
   527.846

> <r_qp_QPlogKp>
    -3.487

> <r_qp_IP(eV)>
     8.561

> <r_qp_EA(eV)>
     0.370

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.096

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.792

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    33.992

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
0

> <i_qp_#in56>
19

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
1.469148

$$$$
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>
1099

> <s_m_entry_name>
CamMedNP_druglike.1115

> <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>
1100

> <s_m_entry_name>
CamMedNP_druglike.1116

> <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>
1101

> <s_m_entry_name>
CamMedNP_druglike.1117

> <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

$$$$
SNG_UY_025
                    3D
 Structure written by MMmdl.
 55 59  0  0  1  0            999 V2000
    1.9930    1.0860    1.0260 C   0  0  1  0  0  0
    0.5460    1.7240    0.9140 C   0  0  1  0  0  0
    0.4130    1.9050   -0.1660 H   0  0  0  0  0  0
   -0.6410    0.7790    1.2980 C   0  0  1  0  0  0
    2.4540    0.9200    2.4950 C   0  0  0  0  0  0
    3.5290    0.7540    2.5800 H   0  0  0  0  0  0
    1.9810    0.0740    2.9960 H   0  0  0  0  0  0
    2.2520    1.8080    3.1000 H   0  0  0  0  0  0
   -0.5120   -0.6080    0.6700 C   0  0  0  0  0  0
   -1.2590   -1.2910    1.0940 H   0  0  0  0  0  0
   -0.7400   -0.5400   -0.4020 H   0  0  0  0  0  0
    0.8760   -1.2240    0.8220 C   0  0  0  0  0  0
    0.8690   -2.1760    0.2820 H   0  0  0  0  0  0
    1.0420   -1.4670    1.8740 H   0  0  0  0  0  0
    1.9730   -0.2910    0.2630 C   0  0  2  0  0  0
    1.6310   -0.0460   -0.7580 H   0  0  0  0  0  0
    3.3800   -0.9500    0.0360 C   0  0  1  0  0  0
    3.2830   -2.1460   -0.9450 C   0  0  0  0  0  0
    2.7280   -2.9910   -0.5250 H   0  0  0  0  0  0
    4.2810   -2.5260   -1.1960 H   0  0  0  0  0  0
    2.7920   -1.8540   -1.8800 H   0  0  0  0  0  0
    4.3080    0.0940   -0.6460 C   0  0  0  0  0  0
    3.9550    0.2760   -1.6700 H   0  0  0  0  0  0
    5.3280   -0.3010   -0.7450 H   0  0  0  0  0  0
    4.3740    1.4400    0.0700 C   0  0  0  0  0  0
    4.9630    2.1370   -0.5390 H   0  0  0  0  0  0
    4.9160    1.3450    1.0160 H   0  0  0  0  0  0
    2.9900    2.0380    0.3040 C   0  0  0  0  0  0
    2.5810    2.3220   -0.6750 H   0  0  0  0  0  0
    3.1060    2.9720    0.8680 H   0  0  0  0  0  0
    4.0610   -1.4940    1.3050 C   0  0  0  0  0  0
    5.1680   -1.1510    1.7040 O   0  0  0  0  0  0
    3.2950   -2.4410    1.9140 O   0  0  0  0  0  0
    3.8640   -3.0010    3.0990 C   0  0  0  0  0  0
    3.1550   -3.7280    3.5040 H   0  0  0  0  0  0
    4.0280   -2.2220    3.8500 H   0  0  0  0  0  0
    4.7990   -3.5190    2.8650 H   0  0  0  0  0  0
    0.3880    3.1290    1.5670 C   0  0  0  0  0  0
    0.4370    3.8910    0.7790 H   0  0  0  0  0  0
    1.2040    3.3640    2.2540 H   0  0  0  0  0  0
   -0.9080    3.2970    2.3110 C   0  0  2  0  0  0
   -1.0140    4.2860    2.7400 H   0  0  0  0  0  0
   -1.4570    2.1270    3.0850 C   0  0  2  0  0  0
   -0.8750    0.7640    2.8350 C   0  0  0  0  0  0
    0.0200    0.6040    3.4320 H   0  0  0  0  0  0
   -1.6080   -0.0020    3.1150 H   0  0  0  0  0  0
   -1.9100    2.2750    4.0520 H   0  0  0  0  0  0
   -2.1460    2.5720    1.8320 C   0  0  1  0  0  0
   -3.4740    3.2490    1.8920 C   0  0  0  0  0  0
   -4.2730    2.5180    2.0540 H   0  0  0  0  0  0
   -3.6750    3.7720    0.9520 H   0  0  0  0  0  0
   -3.5220    3.9830    2.7030 H   0  0  0  0  0  0
   -1.9600    1.4740    0.8140 C   0  0  0  0  0  0
   -1.8800    1.8710   -0.2040 H   0  0  0  0  0  0
   -2.8050    0.7760    0.8500 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 15  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 38  1  0  0  0
  4  9  1  0  0  0
  4 44  1  0  0  0
  4 53  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
 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
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 31  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
 25 28  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 37  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 48  1  0  0  0
 43 44  1  0  0  0
 43 47  1  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 48 49  1  0  0  0
 48 53  1  0  0  0
 49 50  1  0  0  0
 49 51  1  0  0  0
 49 52  1  0  0  0
 53 54  1  0  0  0
 53 55  1  0  0  0
M  END
> <s_m_entry_id>
1102

> <s_m_entry_name>
CamMedNP_druglike.1118

> <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>
1

> <r_qp_mol_MW>
   316.483

> <r_qp_dipole>
     2.391

> <r_qp_SASA>
   553.710

> <r_qp_FOSA>
   532.267

> <r_qp_FISA>
    21.444

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1051.985

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0054340

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9034190

> <r_qp_QPpolrz>
    35.304

> <r_qp_QPlogPC16>
     8.340

> <r_qp_QPlogPoct>
    12.097

> <r_qp_QPlogPw>
     2.947

> <r_qp_QPlogPo/w>
     5.036

> <r_qp_QPlogS>
    -5.500

> <r_qp_CIQPlogS>
    -4.609

> <r_qp_QPlogHERG>
    -3.095

> <r_qp_QPPCaco>
  6202.261

> <r_qp_QPlogBB>
     0.328

> <r_qp_QPPMDCK>
  3556.336

> <r_qp_QPlogKp>
    -1.819

> <r_qp_IP(eV)>
    10.326

> <r_qp_EA(eV)>
    -1.059

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     1.094

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    24.097

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
16

> <i_qp_#in34>
3

> <i_qp_#in56>
13

> <i_qp_#noncon>
16

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.015193

$$$$
PTA_UDS_245
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    1.5770    0.8850   -0.1240 C   0  0  1  0  0  0
    1.9400    1.2560   -1.5860 C   0  0  0  0  0  0
    2.7490    0.6480   -1.9870 H   0  0  0  0  0  0
    2.2990    2.2880   -1.6610 H   0  0  0  0  0  0
    1.0970    1.1580   -2.2720 H   0  0  0  0  0  0
    0.3640    1.7840    0.4170 C   0  0  1  0  0  0
    0.3750    3.2310   -0.1400 C   0  0  0  0  0  0
    1.3890    3.6430   -0.0690 H   0  0  0  0  0  0
   -0.5220    4.1620    0.6060 C   0  0  0  0  0  0
    0.1100    3.2350   -1.2020 H   0  0  0  0  0  0
    0.4990    1.8590    1.5070 H   0  0  0  0  0  0
   -0.9910    1.0970    0.2250 C   0  0  0  0  0  0
   -1.9930    1.2230    1.1120 C   0  0  0  0  0  0
   -2.9340    0.6970    0.9860 H   0  0  0  0  0  0
   -1.8960    1.8530    1.9900 H   0  0  0  0  0  0
   -1.1070    0.1670   -0.9470 C   0  0  0  0  0  0
   -0.9930    0.7440   -1.8720 H   0  0  0  0  0  0
   -2.1060   -0.2840   -1.0130 H   0  0  0  0  0  0
   -0.0600   -0.9540   -0.8780 C   0  0  0  0  0  0
    0.2520   -1.1820   -1.9020 H   0  0  0  0  0  0
   -0.5500   -1.8580   -0.4980 H   0  0  0  0  0  0
    1.1600   -0.6260    0.0240 C   0  0  1  0  0  0
    0.7820   -0.6990    1.0580 H   0  0  0  0  0  0
    2.3050   -1.7070   -0.0200 C   0  0  0  0  0  0
    2.8250   -2.0620   -1.4270 C   0  0  0  0  0  0
    3.3480   -1.2420   -1.9160 H   0  0  0  0  0  0
    2.0230   -2.4010   -2.0900 H   0  0  0  0  0  0
    3.5480   -2.8860   -1.3710 H   0  0  0  0  0  0
    1.7720   -3.0340    0.5840 C   0  0  0  0  0  0
    0.9940   -3.4810   -0.0430 H   0  0  0  0  0  0
    1.3500   -2.8780    1.5840 H   0  0  0  0  0  0
    2.5760   -3.7740    0.6820 H   0  0  0  0  0  0
    3.4890   -1.2470    0.8660 C   0  0  0  0  0  0
    4.3390   -1.9330    0.7520 H   0  0  0  0  0  0
    3.1980   -1.3010    1.9240 H   0  0  0  0  0  0
    3.9550    0.1740    0.5750 C   0  0  0  0  0  0
    4.3740    0.2470   -0.4340 H   0  0  0  0  0  0
    4.7700    0.4280    1.2630 H   0  0  0  0  0  0
    2.8180    1.1720    0.7660 C   0  0  0  0  0  0
    3.1960    2.1850    0.5820 H   0  0  0  0  0  0
    2.5290    1.1440    1.8250 H   0  0  0  0  0  0
   -1.7470    4.7500    0.3400 C   0  0  0  0  0  0
   -2.0530    5.5360    1.4860 C   0  0  0  0  0  0
   -2.9310    6.1440    1.6570 H   0  0  0  0  0  0
   -1.0040    5.3820    2.3590 C   0  0  0  0  0  0
   -0.7810    5.7730    3.3420 H   0  0  0  0  0  0
   -0.0700    4.5520    1.8330 O   0  0  0  0  0  0
   -2.5500    4.5880   -0.8530 C   0  0  0  0  0  0
   -3.5140    5.1260   -0.8400 H   0  0  0  0  0  0
   -2.2260    3.9230   -1.8310 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 39  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 11  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  9 42  2  0  0  0
  9 47  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 15  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 24  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 42 43  1  0  0  0
 42 48  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
M  END
> <s_m_entry_id>
1103

> <s_m_entry_name>
CamMedNP_druglike.1119

> <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>
   300.440

> <r_qp_dipole>
     2.441

> <r_qp_SASA>
   536.596

> <r_qp_FOSA>
   366.754

> <r_qp_FISA>
    53.909

> <r_qp_PISA>
   115.933

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1013.189

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0058800

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9091700

> <r_qp_QPpolrz>
    33.575

> <r_qp_QPlogPC16>
     9.067

> <r_qp_QPlogPoct>
    12.051

> <r_qp_QPlogPw>
     3.966

> <r_qp_QPlogPo/w>
     4.450

> <r_qp_QPlogS>
    -4.588

> <r_qp_CIQPlogS>
    -4.610

> <r_qp_QPlogHERG>
    -3.555

> <r_qp_QPPCaco>
  3052.701

> <r_qp_QPlogBB>
    -0.052

> <r_qp_QPPMDCK>
  1652.861

> <r_qp_QPlogKp>
    -1.817

> <r_qp_IP(eV)>
     9.422

> <r_qp_EA(eV)>
     0.127

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.763

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    44.847

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.118267

$$$$
PTA_UDS_285_1
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    1.3690    0.7330   -0.6230 C   0  0  1  0  0  0
    1.5300    0.5470   -2.1530 C   0  0  0  0  0  0
    0.7030   -0.0080   -2.6040 H   0  0  0  0  0  0
    2.4500    0.0330   -2.4260 H   0  0  0  0  0  0
    1.5820    1.5150   -2.6630 H   0  0  0  0  0  0
    0.1170    1.6830   -0.3490 C   0  0  1  0  0  0
    0.2960    3.1440   -0.8490 C   0  0  0  0  0  0
    1.2770    3.5310   -0.5560 H   0  0  0  0  0  0
   -0.7000    4.1000   -0.2680 C   0  0  0  0  0  0
    0.2680    3.1880   -1.9430 H   0  0  0  0  0  0
    0.0220    1.7540    0.7460 H   0  0  0  0  0  0
   -1.1560    0.9700   -0.8280 C   0  0  0  0  0  0
   -1.9920    1.3890   -1.7920 C   0  0  0  0  0  0
   -2.8660    0.8050   -2.0700 H   0  0  0  0  0  0
   -1.8420    2.3020   -2.3510 H   0  0  0  0  0  0
   -1.4090   -0.3450   -0.1320 C   0  0  0  0  0  0
   -2.3070   -0.8420   -0.5180 H   0  0  0  0  0  0
   -1.5960   -0.1530    0.9320 H   0  0  0  0  0  0
   -0.2150   -1.2890   -0.2850 C   0  0  0  0  0  0
   -0.1450   -1.6290   -1.3240 H   0  0  0  0  0  0
   -0.4230   -2.1790    0.3170 H   0  0  0  0  0  0
    1.1040   -0.6190    0.1640 C   0  0  1  0  0  0
    0.9160   -0.2980    1.2030 H   0  0  0  0  0  0
    2.3160   -1.6110    0.2970 C   0  0  0  0  0  0
    2.6410   -2.3980   -0.9870 C   0  0  0  0  0  0
    3.0460   -1.7760   -1.7830 H   0  0  0  0  0  0
    1.7620   -2.9210   -1.3760 H   0  0  0  0  0  0
    3.4020   -3.1630   -0.7870 H   0  0  0  0  0  0
    2.0100   -2.6720    1.3880 C   0  0  0  0  0  0
    1.6840   -2.2020    2.3230 H   0  0  0  0  0  0
    2.9000   -3.2700    1.6160 H   0  0  0  0  0  0
    1.2300   -3.3720    1.0720 H   0  0  0  0  0  0
    3.5650   -0.8330    0.7790 C   0  0  0  0  0  0
    4.4480   -1.4850    0.7670 H   0  0  0  0  0  0
    3.4240   -0.5330    1.8260 H   0  0  0  0  0  0
    3.8640    0.4210   -0.0300 C   0  0  0  0  0  0
    4.1810    0.1550   -1.0430 H   0  0  0  0  0  0
    4.7160    0.9410    0.4240 H   0  0  0  0  0  0
    2.6700    1.3720   -0.0680 C   0  0  0  0  0  0
    2.9620    2.2400   -0.6710 H   0  0  0  0  0  0
    2.4880    1.7430    0.9500 H   0  0  0  0  0  0
   -1.5600    5.0460   -0.8000 C   0  0  0  0  0  0
   -2.2290    5.6310    0.3120 C   0  0  0  0  0  0
   -2.9820    6.4070    0.2870 H   0  0  0  0  0  0
   -1.7220    5.0270    1.4360 C   0  0  0  0  0  0
   -1.9080    5.1360    2.4950 H   0  0  0  0  0  0
   -0.7870    4.1070    1.0950 O   0  0  0  0  0  0
   -1.7310    5.3680   -2.1980 C   0  0  0  0  0  0
   -1.0970    4.8120   -2.9080 H   0  0  0  0  0  0
   -2.5270    6.2090   -2.6050 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  1 39  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 11  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  9 42  2  0  0  0
  9 47  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 15  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 24  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 33  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 33 36  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 42 43  1  0  0  0
 42 48  1  0  0  0
 43 44  1  0  0  0
 43 45  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 48 49  1  0  0  0
 48 50  2  0  0  0
M  END
> <s_m_entry_id>
1104

> <s_m_entry_name>
CamMedNP_druglike.1120

> <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>
   300.440

> <r_qp_dipole>
     4.859

> <r_qp_SASA>
   546.779

> <r_qp_FOSA>
   357.698

> <r_qp_FISA>
    69.360

> <r_qp_PISA>
   119.721

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1020.681

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0231350

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8966300

> <r_qp_QPpolrz>
    33.911

> <r_qp_QPlogPC16>
     9.210

> <r_qp_QPlogPoct>
    12.453

> <r_qp_QPlogPw>
     4.122

> <r_qp_QPlogPo/w>
     4.397

> <r_qp_QPlogS>
    -4.781

> <r_qp_CIQPlogS>
    -4.610

> <r_qp_QPlogHERG>
    -3.776

> <r_qp_QPPCaco>
  2178.503

> <r_qp_QPlogBB>
    -0.192

> <r_qp_QPPMDCK>
  1147.781

> <r_qp_QPlogKp>
    -2.088

> <r_qp_IP(eV)>
     9.430

> <r_qp_EA(eV)>
     0.204

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.785

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    45.188

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.040593

$$$$
LBS_UY_154_1
                    3D
 Structure written by MMmdl.
 52 53  0  0  1  0            999 V2000
    1.0700    0.0180   -0.1650 C   0  0  1  0  0  0
    0.6200   -0.9220   -1.3120 C   0  0  0  0  0  0
    1.4510   -1.4360   -1.7930 H   0  0  0  0  0  0
    0.1310   -0.3590   -2.1140 H   0  0  0  0  0  0
   -0.0860   -1.6890   -0.9820 H   0  0  0  0  0  0
   -0.1850    0.8700    0.3270 C   0  0  1  0  0  0
   -0.7310    1.8820   -0.7260 C   0  0  0  0  0  0
   -1.6980    2.8880   -0.1430 C   0  0  0  0  0  0
   -1.3940    3.3010    0.8200 H   0  0  0  0  0  0
   -2.8390    3.3280   -0.7060 C   0  0  0  0  0  0
   -3.4040    2.8940   -2.0240 C   0  0  0  0  0  0
   -4.4850    3.0590   -2.0860 H   0  0  0  0  0  0
   -3.2440    1.8280   -2.2070 H   0  0  0  0  0  0
   -1.1680    1.3510   -1.5760 H   0  0  0  0  0  0
    0.0970    2.4780   -1.1220 H   0  0  0  0  0  0
    0.1720    1.4960    1.1610 H   0  0  0  0  0  0
   -1.2200   -0.0840    0.9370 C   0  0  0  0  0  0
   -2.4720   -0.2860    0.4950 C   0  0  0  0  0  0
   -3.1330   -0.9960    0.9840 H   0  0  0  0  0  0
   -2.8800    0.2240   -0.3680 H   0  0  0  0  0  0
   -0.6980   -0.8680    2.1160 C   0  0  0  0  0  0
   -1.4520   -1.5650    2.5030 H   0  0  0  0  0  0
   -0.4720   -0.1720    2.9330 H   0  0  0  0  0  0
    0.5600   -1.6560    1.7440 C   0  0  0  0  0  0
    0.2950   -2.4780    1.0710 H   0  0  0  0  0  0
    0.9380   -2.1180    2.6610 H   0  0  0  0  0  0
    1.6350   -0.7460    1.1050 C   0  0  1  0  0  0
    1.8070    0.0510    1.8490 H   0  0  0  0  0  0
    3.0450   -1.4240    0.9550 C   0  0  0  0  0  0
    3.0410   -2.7360    0.1490 C   0  0  0  0  0  0
    2.8360   -2.5910   -0.9100 H   0  0  0  0  0  0
    2.3130   -3.4530    0.5420 H   0  0  0  0  0  0
    4.0230   -3.2220    0.2000 H   0  0  0  0  0  0
    3.6070   -1.7820    2.3580 C   0  0  0  0  0  0
    3.0530   -2.6020    2.8250 H   0  0  0  0  0  0
    3.5710   -0.9210    3.0350 H   0  0  0  0  0  0
    4.6540   -2.1020    2.2930 H   0  0  0  0  0  0
    4.0370   -0.4130    0.3290 C   0  0  0  0  0  0
    4.9940   -0.9050    0.1110 H   0  0  0  0  0  0
    4.2620    0.3750    1.0600 H   0  0  0  0  0  0
    3.5230    0.2570   -0.9370 C   0  0  0  0  0  0
    3.4480   -0.4720   -1.7500 H   0  0  0  0  0  0
    4.2570    1.0020   -1.2670 H   0  0  0  0  0  0
    2.1840    0.9530   -0.7080 C   0  0  0  0  0  0
    1.8790    1.4030   -1.6600 H   0  0  0  0  0  0
    2.3390    1.7820   -0.0040 H   0  0  0  0  0  0
   -3.6290    4.3340    0.0570 C   0  0  0  0  0  0
   -4.6190    4.5710   -0.3670 H   0  0  0  0  0  0
   -3.2390    4.8870    1.0790 O   0  0  0  0  0  0
   -2.7410    3.6880   -3.1220 C   0  0  0  0  0  0
   -3.0260    4.7520   -3.1860 H   0  0  0  0  0  0
   -1.9250    3.2090   -3.9040 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  1 44  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 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 50  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 30  1  0  0  0
 29 34  1  0  0  0
 29 38  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
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
 44 45  1  0  0  0
 44 46  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
M  END
> <s_m_entry_id>
1105

> <s_m_entry_name>
CamMedNP_druglike.1121

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   302.456

> <r_qp_dipole>
     1.867

> <r_qp_SASA>
   574.657

> <r_qp_FOSA>
   418.613

> <r_qp_FISA>
   132.874

> <r_qp_PISA>
    23.170

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1072.278

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0032520

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8816470

> <r_qp_QPpolrz>
    33.769

> <r_qp_QPlogPC16>
     9.385

> <r_qp_QPlogPoct>
    13.006

> <r_qp_QPlogPw>
     5.001

> <r_qp_QPlogPo/w>
     3.450

> <r_qp_QPlogS>
    -4.199

> <r_qp_CIQPlogS>
    -3.657

> <r_qp_QPlogHERG>
    -3.558

> <r_qp_QPPCaco>
   544.325

> <r_qp_QPlogBB>
    -0.877

> <r_qp_QPPMDCK>
   256.356

> <r_qp_QPlogKp>
    -3.407

> <r_qp_IP(eV)>
     9.896

> <r_qp_EA(eV)>
     0.333

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.449

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.114

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.007

> <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>
22

> <r_qp_Jm>
0.007506

$$$$
LBS_UY_254
                    3D
 Structure written by MMmdl.
 52 53  0  0  1  0            999 V2000
    1.5860   -0.1380   -0.1500 C   0  0  1  0  0  0
    1.1490   -0.6890   -1.5330 C   0  0  0  0  0  0
    1.7620   -1.5290   -1.8700 H   0  0  0  0  0  0
    1.2130    0.0850   -2.3040 H   0  0  0  0  0  0
    0.1120   -1.0220   -1.5500 H   0  0  0  0  0  0
    0.5560    0.9320    0.2900 C   0  0  0  0  0  0
    0.3710    1.6380   -0.5250 H   0  0  0  0  0  0
    0.9630    1.5070    1.1320 H   0  0  0  0  0  0
   -0.7980    0.3660    0.7100 C   0  0  0  0  0  0
   -1.3150   -0.0820   -0.1440 H   0  0  0  0  0  0
   -1.4360    1.1920    1.0480 H   0  0  0  0  0  0
   -0.6610   -0.6430    1.8390 C   0  0  0  0  0  0
   -1.6570   -1.0230    2.1020 H   0  0  0  0  0  0
   -0.2960   -0.1100    2.7280 H   0  0  0  0  0  0
    0.2940   -1.8180    1.5170 C   0  0  0  0  0  0
   -0.3960   -2.8200    0.5720 C   0  0  0  0  0  0
   -0.7660   -2.3650   -0.3450 H   0  0  0  0  0  0
   -1.2710   -3.2690    1.0590 H   0  0  0  0  0  0
    0.2700   -3.6450    0.2980 H   0  0  0  0  0  0
    0.5260   -2.5740    2.8530 C   0  0  0  0  0  0
    1.0900   -1.9630    3.5660 H   0  0  0  0  0  0
    1.0740   -3.5110    2.7050 H   0  0  0  0  0  0
   -0.4270   -2.8360    3.3280 H   0  0  0  0  0  0
    1.6600   -1.2510    0.9820 C   0  0  1  0  0  0
    2.0820   -0.7230    1.8540 H   0  0  0  0  0  0
    2.6990   -2.3430    0.6390 C   0  0  0  0  0  0
    2.3850   -2.9180   -0.2390 H   0  0  0  0  0  0
    2.7940   -3.0610    1.4600 H   0  0  0  0  0  0
    4.0860   -1.7480    0.3930 C   0  0  0  0  0  0
    4.7690   -2.5510    0.0910 H   0  0  0  0  0  0
    4.4850   -1.3390    1.3300 H   0  0  0  0  0  0
    4.0310   -0.6460   -0.6350 C   0  0  0  0  0  0
    4.7760   -0.7270   -1.7510 C   0  0  0  0  0  0
    5.4370   -1.5710   -1.9260 H   0  0  0  0  0  0
    4.7500    0.0220   -2.5340 H   0  0  0  0  0  0
    3.0510    0.4830   -0.2820 C   0  0  1  0  0  0
    3.2150    1.7390   -1.1900 C   0  0  0  0  0  0
    2.7150    3.0330   -0.5960 C   0  0  0  0  0  0
    3.1240    3.2460    0.3920 H   0  0  0  0  0  0
    1.8930    3.9230   -1.1800 C   0  0  0  0  0  0
    1.2380    3.8130   -2.5250 C   0  0  0  0  0  0
    0.1920    4.1340   -2.4940 H   0  0  0  0  0  0
    1.2290    2.7890   -2.9080 H   0  0  0  0  0  0
    2.8020    1.5530   -2.1840 H   0  0  0  0  0  0
    4.2880    1.9170   -1.3460 H   0  0  0  0  0  0
    3.3470    0.8190    0.7250 H   0  0  0  0  0  0
    1.5790    5.1460   -0.3970 C   0  0  0  0  0  0
    2.0120    5.2080    0.6160 H   0  0  0  0  0  0
    0.8870    6.0480   -0.8520 O   0  0  0  0  0  0
    1.9830    4.6840   -3.5040 C   0  0  0  0  0  0
    1.7140    5.7540   -3.4970 H   0  0  0  0  0  0
    2.8700    4.2640   -4.2430 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 36  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 14  1  0  0  0
 12 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 24  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
 20 22  1  0  0  0
 20 23  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 35  1  0  0  0
 36 37  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 41 50  1  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
M  END
> <s_m_entry_id>
1106

> <s_m_entry_name>
CamMedNP_druglike.1122

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   302.456

> <r_qp_dipole>
     4.600

> <r_qp_SASA>
   568.699

> <r_qp_FOSA>
   414.503

> <r_qp_FISA>
   127.951

> <r_qp_PISA>
    26.244

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1063.242

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0199020

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8858720

> <r_qp_QPpolrz>
    33.437

> <r_qp_QPlogPC16>
     9.305

> <r_qp_QPlogPoct>
    13.108

> <r_qp_QPlogPw>
     4.974

> <r_qp_QPlogPo/w>
     3.429

> <r_qp_QPlogS>
    -4.086

> <r_qp_CIQPlogS>
    -3.657

> <r_qp_QPlogHERG>
    -3.504

> <r_qp_QPPCaco>
   606.088

> <r_qp_QPlogBB>
    -0.825

> <r_qp_QPPMDCK>
   287.937

> <r_qp_QPlogKp>
    -3.305

> <r_qp_IP(eV)>
     9.960

> <r_qp_EA(eV)>
     0.478

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.422

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.824

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.064

> <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>
22

> <r_qp_Jm>
0.012299

$$$$
PTA_UDS_125
                    3D
 Structure written by MMmdl.
 52 53  0  0  1  0            999 V2000
    0.9870    0.1970   -0.6930 C   0  0  1  0  0  0
    0.5120   -0.6800   -1.8800 C   0  0  0  0  0  0
    1.3320   -1.1680   -2.4040 H   0  0  0  0  0  0
    0.0090   -0.0740   -2.6400 H   0  0  0  0  0  0
   -0.1890   -1.4620   -1.5770 H   0  0  0  0  0  0
   -0.2560    1.0240   -0.1310 C   0  0  1  0  0  0
   -0.8230    2.0880   -1.1180 C   0  0  0  0  0  0
   -1.7600    3.0730   -0.4570 C   0  0  0  0  0  0
   -1.3860    3.4750    0.4860 H   0  0  0  0  0  0
   -2.9470    3.5130   -0.9140 C   0  0  0  0  0  0
   -1.2850    1.6020   -1.9800 H   0  0  0  0  0  0
   -0.0020    2.6970   -1.5120 H   0  0  0  0  0  0
    0.1200    1.6040    0.7270 H   0  0  0  0  0  0
   -1.2800    0.0400    0.4470 C   0  0  0  0  0  0
   -2.5430   -0.1370    0.0220 C   0  0  0  0  0  0
   -3.1950   -0.8700    0.4880 H   0  0  0  0  0  0
   -2.9680    0.4200   -0.8010 H   0  0  0  0  0  0
   -0.7370   -0.8070    1.5720 C   0  0  0  0  0  0
   -0.4930   -0.1550    2.4200 H   0  0  0  0  0  0
   -1.4840   -1.5220    1.9380 H   0  0  0  0  0  0
    0.5120   -1.5750    1.1340 C   0  0  0  0  0  0
    0.2310   -2.3590    0.4230 H   0  0  0  0  0  0
    0.9070   -2.0860    2.0180 H   0  0  0  0  0  0
    1.5760   -0.6340    0.5230 C   0  0  1  0  0  0
    1.7650    0.1220    1.3040 H   0  0  0  0  0  0
    2.9810   -1.3050    0.3090 C   0  0  0  0  0  0
    2.9580   -2.5720   -0.5660 C   0  0  0  0  0  0
    2.2360   -3.3080   -0.1980 H   0  0  0  0  0  0
    3.9390   -3.0620   -0.5610 H   0  0  0  0  0  0
    2.7320   -2.3700   -1.6120 H   0  0  0  0  0  0
    3.5690   -1.7380    1.6800 C   0  0  0  0  0  0
    3.5490   -0.9150    2.4020 H   0  0  0  0  0  0
    4.6140   -2.0560    1.5760 H   0  0  0  0  0  0
    3.0230   -2.5820    2.1130 H   0  0  0  0  0  0
    3.9630   -0.2640   -0.2820 C   0  0  0  0  0  0
    4.2040    0.4840    0.4860 H   0  0  0  0  0  0
    4.9140   -0.7440   -0.5450 H   0  0  0  0  0  0
    3.4250    0.4740   -1.4990 C   0  0  0  0  0  0
    3.3330   -0.2100   -2.3490 H   0  0  0  0  0  0
    4.1540    1.2340   -1.8040 H   0  0  0  0  0  0
    2.0920    1.1580   -1.2070 C   0  0  0  0  0  0
    1.7710    1.6590   -2.1280 H   0  0  0  0  0  0
    2.2630    1.9480   -0.4630 H   0  0  0  0  0  0
   -3.6730    4.5020   -0.0630 C   0  0  0  0  0  0
   -4.5590    4.9600   -0.5330 H   0  0  0  0  0  0
   -3.3450    4.7990    1.0810 O   0  0  0  0  0  0
   -3.6370    3.1170   -2.1860 C   0  0  0  0  0  0
   -3.1990    2.2180   -2.6260 H   0  0  0  0  0  0
   -4.6940    2.8930   -2.0020 H   0  0  0  0  0  0
   -3.5630    4.2060   -3.2360 C   0  0  0  0  0  0
   -3.8350    3.8840   -4.2570 H   0  0  0  0  0  0
   -3.2870    5.3800   -3.0110 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 41  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 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 44  1  0  0  0
 10 47  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 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
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 35  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
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 47 48  1  0  0  0
 47 49  1  0  0  0
 47 50  1  0  0  0
 50 51  1  0  0  0
 50 52  2  0  0  0
M  END
> <s_m_entry_id>
1107

> <s_m_entry_name>
CamMedNP_druglike.1123

> <i_qp_#stars>
0

> <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>
-1

> <r_qp_mol_MW>
   302.456

> <r_qp_dipole>
     6.046

> <r_qp_SASA>
   577.357

> <r_qp_FOSA>
   423.643

> <r_qp_FISA>
   129.317

> <r_qp_PISA>
    24.397

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1071.560

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0341120

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8771320

> <r_qp_QPpolrz>
    33.752

> <r_qp_QPlogPC16>
     9.346

> <r_qp_QPlogPoct>
    13.392

> <r_qp_QPlogPw>
     4.991

> <r_qp_QPlogPo/w>
     3.472

> <r_qp_QPlogS>
    -4.250

> <r_qp_CIQPlogS>
    -3.657

> <r_qp_QPlogHERG>
    -3.636

> <r_qp_QPPCaco>
   588.279

> <r_qp_QPlogBB>
    -0.858

> <r_qp_QPPMDCK>
   278.803

> <r_qp_QPlogKp>
    -3.337

> <r_qp_IP(eV)>
     9.907

> <r_qp_EA(eV)>
     0.100

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.446

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.842

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.562

> <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>
22

> <r_qp_Jm>
0.007837

$$$$
PTA_UDS_244
                    3D
 Structure written by MMmdl.
 49 50  0  0  1  0            999 V2000
    1.3610    0.7640   -0.3220 C   0  0  1  0  0  0
    1.3440    0.8720   -1.8660 C   0  0  0  0  0  0
    2.1350    0.2930   -2.3390 H   0  0  0  0  0  0
    1.5120    1.9020   -2.1950 H   0  0  0  0  0  0
    0.4020    0.5440   -2.3080 H   0  0  0  0  0  0
    0.1570    1.5980    0.3280 C   0  0  1  0  0  0
   -0.2570    2.9150   -0.3900 C   0  0  0  0  0  0
    0.7740    4.0140   -0.3150 C   0  0  0  0  0  0
    1.1810    4.1390    0.6900 H   0  0  0  0  0  0
    1.2190    4.8190   -1.2950 C   0  0  0  0  0  0
   -1.1550    3.3200    0.0970 H   0  0  0  0  0  0
   -0.5620    2.6890   -1.4150 H   0  0  0  0  0  0
    0.4920    1.8830    1.3380 H   0  0  0  0  0  0
   -1.0960    0.7480    0.5540 C   0  0  0  0  0  0
   -1.9440    0.9920    1.5680 C   0  0  0  0  0  0
   -2.8160    0.3700    1.7400 H   0  0  0  0  0  0
   -1.7880    1.8200    2.2530 H   0  0  0  0  0  0
   -1.2920   -0.4220   -0.3630 C   0  0  0  0  0  0
   -1.4650   -0.0490   -1.3790 H   0  0  0  0  0  0
   -2.1970   -0.9890   -0.1090 H   0  0  0  0  0  0
   -0.0900   -1.3720   -0.3410 C   0  0  0  0  0  0
    0.0360   -1.7720   -1.3530 H   0  0  0  0  0  0
   -0.3420   -2.2280    0.2960 H   0  0  0  0  0  0
    1.2220   -0.7280    0.1770 C   0  0  1  0  0  0
    1.0830   -0.6300    1.2670 H   0  0  0  0  0  0
    2.4830   -1.6650    0.0560 C   0  0  0  0  0  0
    2.7500   -2.2320   -1.3530 C   0  0  0  0  0  0
    3.0200   -1.4700   -2.0830 H   0  0  0  0  0  0
    1.8950   -2.7910   -1.7430 H   0  0  0  0  0  0
    3.5930   -2.9350   -1.3290 H   0  0  0  0  0  0
    2.2930   -2.8970    0.9820 C   0  0  0  0  0  0
    1.4830   -3.5450    0.6330 H   0  0  0  0  0  0
    2.0640   -2.5940    2.0100 H   0  0  0  0  0  0
    3.2040   -3.5070    1.0180 H   0  0  0  0  0  0
    3.7390   -0.9120    0.5560 C   0  0  0  0  0  0
    4.6400   -1.5120    0.3740 H   0  0  0  0  0  0
    3.6790   -0.7800    1.6450 H   0  0  0  0  0  0
    3.9170    0.4580   -0.0810 C   0  0  0  0  0  0
    4.1030    0.3680   -1.1560 H   0  0  0  0  0  0
    4.8090    0.9340    0.3440 H   0  0  0  0  0  0
    2.7090    1.3490    0.1880 C   0  0  0  0  0  0
    2.9020    2.3280   -0.2630 H   0  0  0  0  0  0
    2.6520    1.5170    1.2720 H   0  0  0  0  0  0
    0.6810    4.7560   -2.6680 C   0  0  0  0  0  0
   -0.2730    4.2240   -2.7920 H   0  0  0  0  0  0
    1.2370    5.2440   -3.6460 O   0  0  0  0  0  0
    2.2760    5.7880   -0.9110 C   0  0  0  0  0  0
    2.7000    5.6610    0.1000 H   0  0  0  0  0  0
    2.6680    6.7000   -1.6290 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 41  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 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
 10 44  1  0  0  0
 10 47  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 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
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 35  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
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 44 45  1  0  0  0
 44 46  2  0  0  0
 47 48  1  0  0  0
 47 49  2  0  0  0
M  END
> <s_m_entry_id>
1108

> <s_m_entry_name>
CamMedNP_druglike.1124

> <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>
2

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   288.429

> <r_qp_dipole>
     7.942

> <r_qp_SASA>
   540.819

> <r_qp_FOSA>
   377.908

> <r_qp_FISA>
   129.934

> <r_qp_PISA>
    32.977

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1009.174

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0624950

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8996860

> <r_qp_QPpolrz>
    31.980

> <r_qp_QPlogPC16>
     8.935

> <r_qp_QPlogPoct>
    13.258

> <r_qp_QPlogPw>
     5.186

> <r_qp_QPlogPo/w>
     3.070

> <r_qp_QPlogS>
    -3.720

> <r_qp_CIQPlogS>
    -3.359

> <r_qp_QPlogHERG>
    -3.312

> <r_qp_QPPCaco>
   580.411

> <r_qp_QPlogBB>
    -0.748

> <r_qp_QPPMDCK>
   274.774

> <r_qp_QPlogKp>
    -3.414

> <r_qp_IP(eV)>
    10.151

> <r_qp_EA(eV)>
     0.815

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.308

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.388

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.767

> <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>
21

> <r_qp_Jm>
0.021181

$$$$
SE_UB_17_46
                    3D
 Structure written by MMmdl.
 37 37  0  0  1  0            999 V2000
   -2.1280   -1.7820   -0.2580 C   0  0  0  0  0  0
   -0.7960   -1.3730   -0.3460 C   0  0  0  0  0  0
   -0.4380   -0.0350   -0.0890 C   0  0  0  0  0  0
   -1.4600    0.9240   -0.0480 C   0  0  0  0  0  0
   -2.8050    0.5130    0.0440 C   0  0  0  0  0  0
   -3.1290   -0.8490    0.0160 C   0  0  0  0  0  0
    0.3300    2.7440    0.0030 C   0  0  0  0  0  0
   -1.1200    2.3540   -0.3470 C   0  0  0  0  0  0
    1.0830    1.7490    0.8150 N   0  0  0  0  0  0
   -4.4500   -1.2840    0.2730 O   0  0  0  0  0  0
    1.0210    0.3710    0.2060 C   0  0  0  0  0  0
    1.5760   -0.6040    1.3140 C   0  0  0  0  0  0
    3.0570   -0.9060    1.1520 C   0  0  0  0  0  0
    3.2450   -1.6280   -0.1710 C   0  0  0  0  0  0
    3.0470   -0.6440   -1.3110 C   0  0  0  0  0  0
    1.8720    0.3640   -1.1340 C   0  0  0  0  0  0
   -2.3820   -2.8250   -0.4090 H   0  0  0  0  0  0
   -0.0350   -2.1140   -0.5580 H   0  0  0  0  0  0
   -3.6010    1.2470    0.1100 H   0  0  0  0  0  0
    0.3100    3.6980    0.5830 H   0  0  0  0  0  0
    0.8860    2.9770   -0.9320 H   0  0  0  0  0  0
   -1.8180    3.0430    0.1750 H   0  0  0  0  0  0
   -1.2600    2.5030   -1.4470 H   0  0  0  0  0  0
    0.4480    1.6730    1.6710 H   0  0  0  0  0  0
   -4.9190   -1.3450   -0.6470 H   0  0  0  0  0  0
    1.0450   -1.5890    1.3380 H   0  0  0  0  0  0
    1.4180   -0.1810    2.3380 H   0  0  0  0  0  0
    3.3930   -1.5650    1.9820 H   0  0  0  0  0  0
    3.6620    0.0340    1.1810 H   0  0  0  0  0  0
    4.2610   -2.0900   -0.2210 H   0  0  0  0  0  0
    2.5100   -2.4570   -0.2820 H   0  0  0  0  0  0
    2.9160   -1.2070   -2.2590 H   0  0  0  0  0  0
    4.0080   -0.0880   -1.4310 H   0  0  0  0  0  0
    2.3620    1.3580   -1.2490 H   0  0  0  0  0  0
    1.1880    0.2740   -2.0140 H   0  0  0  0  0  0
    2.0523    2.0267    0.8746 H   0  0  0  0  0  0
   -5.0108   -0.5233    0.4415 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
M  END
> <s_m_entry_id>
1109

> <s_m_entry_name>
CamMedNP_druglike.1125

> <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>
   219.326

> <r_qp_dipole>
     8.604

> <r_qp_SASA>
   449.843

> <r_qp_FOSA>
   283.497

> <r_qp_FISA>
    65.258

> <r_qp_PISA>
   101.088

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   770.258

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0961020

> <r_qp_ACxDN^.5/SA>
   0.0088920

> <r_qp_glob>
   0.9033620

> <r_qp_QPpolrz>
    24.995

> <r_qp_QPlogPC16>
     7.631

> <r_qp_QPlogPoct>
    15.835

> <r_qp_QPlogPw>
     9.541

> <r_qp_QPlogPo/w>
     2.208

> <r_qp_QPlogS>
    -2.814

> <r_qp_CIQPlogS>
    -2.742

> <r_qp_QPlogHERG>
    -3.578

> <r_qp_QPPCaco>
  2382.620

> <r_qp_QPlogBB>
    -0.030

> <r_qp_QPPMDCK>
  1264.450

> <r_qp_QPlogKp>
    -2.270

> <r_qp_IP(eV)>
     3.607

> <r_qp_EA(eV)>
    -0.289

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.077

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    32.630

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
1.806437

$$$$
JDW_UD_078
                    3D
 Structure written by MMmdl.
 69 72  0  0  1  0            999 V2000
    1.5790    1.2780    0.5220 C   0  0  0  0  0  0
    1.2930    0.8220   -0.4350 H   0  0  0  0  0  0
    0.7640    1.9600    0.7890 H   0  0  0  0  0  0
    1.6390    0.1610    1.5700 C   0  0  0  0  0  0
    2.7700   -0.8500    1.2660 C   0  0  1  0  0  0
    2.5760   -1.2440    0.2550 H   0  0  0  0  0  0
    4.1390   -0.1140    1.1960 C   0  0  2  0  0  0
    4.3620    0.3040    2.1870 H   0  0  0  0  0  0
    4.0580    1.0610    0.2480 C   0  0  0  0  0  0
    2.9060    2.0490    0.3720 C   0  0  2  0  0  0
    3.1650    2.9680    1.5800 C   0  0  0  0  0  0
    0.6670   -0.3440    1.5760 H   0  0  0  0  0  0
    1.7720    0.6020    2.5630 H   0  0  0  0  0  0
    2.3460    3.6760    1.7340 H   0  0  0  0  0  0
    4.0870    3.5480    1.4550 H   0  0  0  0  0  0
    3.2700    2.4010    2.5120 H   0  0  0  0  0  0
    4.9030    1.4200   -0.7290 C   0  0  0  0  0  0
    5.8130    0.9010   -0.9930 H   0  0  0  0  0  0
    4.4780    2.6800   -1.4050 C   0  0  0  0  0  0
    4.5940    2.5980   -2.4910 H   0  0  0  0  0  0
    5.0770    3.5220   -1.0430 H   0  0  0  0  0  0
    2.9900    2.7900   -1.0120 C   0  0  2  0  0  0
    2.4310    2.1860   -1.7430 H   0  0  0  0  0  0
    2.4570    4.2520   -1.1090 C   0  0  2  0  0  0
    0.9510    4.3380   -0.8180 C   0  0  0  0  0  0
    0.5590    5.3440   -0.9990 H   0  0  0  0  0  0
    0.7360    4.1180    0.2300 H   0  0  0  0  0  0
    0.3780    3.6350   -1.4320 H   0  0  0  0  0  0
    2.8340    4.8550   -2.4130 N   0  0  0  0  0  0
    2.8480    6.3180   -2.3690 C   0  0  0  0  0  0
    3.2620    6.7230   -3.2990 H   0  0  0  0  0  0
    3.4970    6.6770   -1.5630 H   0  0  0  0  0  0
    1.8500    6.7460   -2.2280 H   0  0  0  0  0  0
    2.0520    4.3870   -3.5570 C   0  0  0  0  0  0
    2.0700    3.2970   -3.6410 H   0  0  0  0  0  0
    2.4840    4.7690   -4.4900 H   0  0  0  0  0  0
    1.0080    4.7150   -3.5160 H   0  0  0  0  0  0
    2.9760    4.8280   -0.3320 H   0  0  0  0  0  0
    2.7790   -2.0870    2.2420 C   0  0  2  0  0  0
    2.8620   -1.6530    3.7260 C   0  0  0  0  0  0
    1.9420   -1.1560    4.0520 H   0  0  0  0  0  0
    3.6890   -0.9610    3.9120 H   0  0  0  0  0  0
    3.0140   -2.5120    4.3900 H   0  0  0  0  0  0
    3.9900   -2.9680    1.9310 C   0  0  0  0  0  0
    5.3210   -2.2630    1.8400 C   0  0  0  0  0  0
    6.1180   -2.9500    1.5310 H   0  0  0  0  0  0
    5.6050   -1.8940    2.8330 H   0  0  0  0  0  0
    5.2660   -1.1030    0.8540 C   0  0  0  0  0  0
    5.1280   -1.4970   -0.1620 H   0  0  0  0  0  0
    6.2360   -0.5910    0.8690 H   0  0  0  0  0  0
    1.4650   -2.8960    2.0370 C   0  0  0  0  0  0
    1.2120   -2.9440    0.9690 H   0  0  0  0  0  0
    0.6230   -2.3950    2.5290 H   0  0  0  0  0  0
    1.5550   -4.3260    2.5690 C   0  0  0  0  0  0
    0.5760   -4.7990    2.4270 H   0  0  0  0  0  0
    1.7470   -4.3070    3.6490 H   0  0  0  0  0  0
    2.6460   -5.1350    1.8320 C   0  0  2  0  0  0
    2.2860   -5.3010    0.8060 H   0  0  0  0  0  0
    2.9210   -6.4600    2.4540 N   0  0  0  0  0  0
    3.6400   -7.3490    1.5290 C   0  0  0  0  0  0
    3.8630   -8.3070    2.0140 H   0  0  0  0  0  0
    4.6100   -6.9400    1.2310 H   0  0  0  0  0  0
    3.0590   -7.5540    0.6220 H   0  0  0  0  0  0
    1.7100   -7.1550    2.9040 C   0  0  0  0  0  0
    1.2300   -6.6260    3.7340 H   0  0  0  0  0  0
    1.9570   -8.1470    3.3000 H   0  0  0  0  0  0
    0.9840   -7.2840    2.0940 H   0  0  0  0  0  0
    3.9080   -4.3000    1.7350 C   0  0  0  0  0  0
    4.8220   -4.8300    1.4860 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 10  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 39  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 48  1  0  0  0
  9 10  1  0  0  0
  9 17  2  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 14  1  0  0  0
 11 15  1  0  0  0
 11 16  1  0  0  0
 17 18  1  0  0  0
 17 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 24  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 38  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 29 30  1  0  0  0
 29 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
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 44 45  1  0  0  0
 44 68  2  0  0  0
 45 46  1  0  0  0
 45 47  1  0  0  0
 45 48  1  0  0  0
 48 49  1  0  0  0
 48 50  1  0  0  0
 51 52  1  0  0  0
 51 53  1  0  0  0
 51 54  1  0  0  0
 54 55  1  0  0  0
 54 56  1  0  0  0
 54 57  1  0  0  0
 57 58  1  0  0  0
 57 59  1  0  0  0
 57 68  1  0  0  0
 59 60  1  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60 62  1  0  0  0
 60 63  1  0  0  0
 64 65  1  0  0  0
 64 66  1  0  0  0
 64 67  1  0  0  0
 68 69  1  0  0  0
M  END
> <s_m_entry_id>
1110

> <s_m_entry_name>
CamMedNP_druglike.1126

> <i_qp_#stars>
2

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   370.620

> <r_qp_dipole>
     1.180

> <r_qp_SASA>
   675.819

> <r_qp_FOSA>
   629.189

> <r_qp_FISA>
     6.776

> <r_qp_PISA>
    39.854

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1297.389

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0010730

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8512330

> <r_qp_QPpolrz>
    44.222

> <r_qp_QPlogPC16>
    10.573

> <r_qp_QPlogPoct>
    16.087

> <r_qp_QPlogPw>
     4.941

> <r_qp_QPlogPo/w>
     4.757

> <r_qp_QPlogS>
    -4.002

> <r_qp_CIQPlogS>
    -3.169

> <r_qp_QPlogHERG>
    -5.582

> <r_qp_QPPCaco>
   531.426

> <r_qp_QPlogBB>
     1.117

> <r_qp_QPPMDCK>
   305.735

> <r_qp_QPlogKp>
    -5.341

> <r_qp_IP(eV)>
     9.014

> <r_qp_EA(eV)>
    -1.068

> <i_qp_#metab>
6

> <r_qp_QPlogKhsa>
     1.187

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
     9.330

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
13

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.000168

$$$$
BNG_UY_110
                    3D
 Structure written by MMmdl.
 32 35  0  0  1  0            999 V2000
    1.3140    0.6920   -0.0650 C   0  0  0  0  0  0
    0.1010    1.3870   -0.1260 C   0  0  0  0  0  0
    0.0900    2.4710   -0.2270 H   0  0  0  0  0  0
   -1.1060    0.6920   -0.0570 C   0  0  0  0  0  0
   -2.0480    1.2320   -0.1040 H   0  0  0  0  0  0
   -1.1050   -0.6970    0.0720 C   0  0  0  0  0  0
   -2.0460   -1.2390    0.1260 H   0  0  0  0  0  0
    0.1040   -1.3920    0.1330 C   0  0  0  0  0  0
    0.0940   -2.4750    0.2340 H   0  0  0  0  0  0
    1.3150   -0.6940    0.0640 C   0  0  0  0  0  0
    2.5840   -1.4360    0.1290 C   0  0  0  0  0  0
    2.5820   -2.6560    0.2430 O   0  0  0  0  0  0
    3.8560   -0.6980    0.0550 C   0  0  0  0  0  0
    3.8540    0.6980   -0.0750 C   0  0  0  0  0  0
    2.5810    1.4350   -0.1390 C   0  0  0  0  0  0
    2.5770    2.6550   -0.2520 O   0  0  0  0  0  0
    5.0620   -1.4120    0.1180 C   0  0  0  0  0  0
    5.0660   -2.4940    0.2180 H   0  0  0  0  0  0
    6.2470   -0.7040    0.0470 C   0  0  0  0  0  0
    6.2410    0.6950   -0.0830 C   0  0  0  0  0  0
    5.0580    1.4110   -0.1460 C   0  0  0  0  0  0
    5.0690    2.4920   -0.2460 H   0  0  0  0  0  0
    7.6360   -1.1670    0.0850 C   0  0  0  0  0  0
    8.0290   -2.5890    0.2170 C   0  0  0  0  0  0
    9.1180   -2.7020    0.2230 H   0  0  0  0  0  0
    7.6380   -3.1780   -0.6190 H   0  0  0  0  0  0
    7.6450   -3.0130    1.1500 H   0  0  0  0  0  0
    8.4270   -0.0800   -0.0190 C   0  0  0  0  0  0
    9.5080   -0.1090   -0.0200 H   0  0  0  0  0  0
    7.6480    1.2060   -0.1360 C   0  0  0  0  0  0
    7.8560    1.7030   -1.0870 H   0  0  0  0  0  0
    7.8620    1.8700    0.7060 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 21  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 23  1  0  0  0
 20 21  2  0  0  0
 20 30  1  0  0  0
 21 22  1  0  0  0
 23 24  1  0  0  0
 23 28  2  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
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
M  END
> <s_m_entry_id>
1111

> <s_m_entry_name>
CamMedNP_druglike.1127

> <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>
0

> <r_qp_mol_MW>
   260.292

> <r_qp_dipole>
     1.050

> <r_qp_SASA>
   498.451

> <r_qp_FOSA>
   139.692

> <r_qp_FISA>
    87.867

> <r_qp_PISA>
   270.893

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   847.472

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0013000

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8688790

> <r_qp_QPpolrz>
    30.349

> <r_qp_QPlogPC16>
     8.622

> <r_qp_QPlogPoct>
    12.020

> <r_qp_QPlogPw>
     7.299

> <r_qp_QPlogPo/w>
     2.565

> <r_qp_QPlogS>
    -3.653

> <r_qp_CIQPlogS>
    -3.699

> <r_qp_QPlogHERG>
    -4.946

> <r_qp_QPPCaco>
  1454.326

> <r_qp_QPlogBB>
    -0.212

> <r_qp_QPPMDCK>
   741.597

> <r_qp_QPlogKp>
    -2.185

> <r_qp_IP(eV)>
     9.310

> <r_qp_EA(eV)>
     1.427

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.008

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.993

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
17

> <i_qp_#in34>
0

> <i_qp_#in56>
17

> <i_qp_#noncon>
1

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.459622

$$$$
ZTF_UY_226
                    3D
 Structure written by MMmdl.
 35 34  0  0  1  0            999 V2000
    0.2470    0.6940    0.0000 C   0  0  0  0  0  0
    0.1160    2.1990    0.0010 C   0  0  0  0  0  0
    1.4770    2.8920    0.0000 C   0  0  0  0  0  0
    1.3280    4.4140    0.0010 C   0  0  0  0  0  0
    2.6910    5.1080   -0.0010 C   0  0  0  0  0  0
    2.5420    6.6300    0.0010 C   0  0  0  0  0  0
    3.9050    7.3240   -0.0020 C   0  0  0  0  0  0
    3.7560    8.8460    0.0000 C   0  0  0  0  0  0
    5.1180    9.5390   -0.0020 C   0  0  0  0  0  0
    4.9740   11.0530   -0.0010 C   0  0  0  0  0  0
    5.9600   11.5280   -0.0020 H   0  0  0  0  0  0
    4.4320   11.3950    0.8870 H   0  0  0  0  0  0
    4.4310   11.3950   -0.8880 H   0  0  0  0  0  0
    5.6910    9.2330   -0.8850 H   0  0  0  0  0  0
    5.6930    9.2330    0.8800 H   0  0  0  0  0  0
    3.1850    9.1580    0.8830 H   0  0  0  0  0  0
    3.1830    9.1600   -0.8810 H   0  0  0  0  0  0
    4.4740    7.0110   -0.8860 H   0  0  0  0  0  0
    4.4780    7.0100    0.8790 H   0  0  0  0  0  0
    1.9720    6.9420    0.8850 H   0  0  0  0  0  0
    1.9680    6.9440   -0.8800 H   0  0  0  0  0  0
    3.2600    4.7950   -0.8850 H   0  0  0  0  0  0
    3.2640    4.7940    0.8800 H   0  0  0  0  0  0
    0.7580    4.7260    0.8850 H   0  0  0  0  0  0
    0.7550    4.7280   -0.8800 H   0  0  0  0  0  0
    2.0500    2.5780   -0.8810 H   0  0  0  0  0  0
    2.0530    2.5760    0.8790 H   0  0  0  0  0  0
   -0.4480    2.4920    0.8950 H   0  0  0  0  0  0
   -0.4500    2.4930   -0.8900 H   0  0  0  0  0  0
    1.3010    0.0730    0.0000 O   0  0  0  0  0  0
   -0.9970    0.1340    0.0010 O   0  0  0  0  0  0
   -1.0010   -1.2950    0.0000 C   0  0  0  0  0  0
   -2.0420   -1.6310    0.0000 H   0  0  0  0  0  0
   -0.5130   -1.6780    0.9010 H   0  0  0  0  0  0
   -0.5120   -1.6780   -0.9000 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 30  2  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 13  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
M  END
> <s_m_entry_id>
1112

> <s_m_entry_name>
CamMedNP_druglike.1128

> <i_qp_#stars>
4

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   186.294

> <r_qp_dipole>
     2.335

> <r_qp_SASA>
   519.352

> <r_qp_FOSA>
   464.490

> <r_qp_FISA>
    54.862

> <r_qp_PISA>
     0.000

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   838.547

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0065020

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8280470

> <r_qp_QPpolrz>
    22.268

> <r_qp_QPlogPC16>
     6.190

> <r_qp_QPlogPoct>
     7.188

> <r_qp_QPlogPw>
     1.547

> <r_qp_QPlogPo/w>
     3.412

> <r_qp_QPlogS>
    -3.709

> <r_qp_CIQPlogS>
    -2.101

> <r_qp_QPlogHERG>
    -4.314

> <r_qp_QPPCaco>
  2989.812

> <r_qp_QPlogBB>
    -0.452

> <r_qp_QPPMDCK>
  1616.087

> <r_qp_QPlogKp>
    -1.763

> <r_qp_IP(eV)>
    11.203

> <r_qp_EA(eV)>
    -0.966

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.178

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    37.226

> <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>
13

> <r_qp_Jm>
0.628574

$$$$
MT_UY_002
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -4.3460    0.2250    0.9750 C   0  0  0  0  0  0
   -3.4350   -0.5310    1.9430 C   0  0  0  0  0  0
   -4.1280    1.2940    0.9990 H   0  0  0  0  0  0
   -5.3700    0.1120    1.3310 H   0  0  0  0  0  0
   -3.2440    0.1590    2.7620 H   0  0  0  0  0  0
   -4.0080   -1.3500    2.3800 H   0  0  0  0  0  0
   -0.4020   -1.0120   -0.6160 C   0  0  0  0  0  0
   -0.6280   -2.0430   -0.8900 H   0  0  0  0  0  0
   -0.1200   -0.4690   -1.5170 H   0  0  0  0  0  0
    0.5180   -1.0340   -0.0510 H   0  0  0  0  0  0
   -1.5950   -0.3250    0.1080 C   0  0  2  0  0  0
   -1.0830    1.0490    0.6240 C   0  0  0  0  0  0
   -0.0260    0.9430    1.7460 C   0  0  0  0  0  0
   -0.4920    0.0890    2.9400 C   0  0  0  0  0  0
   -1.0590   -1.3000    2.5440 C   0  0  0  0  0  0
   -2.1060   -1.1260    1.3680 C   0  0  1  0  0  0
   -1.9130    1.6460    0.9990 H   0  0  0  0  0  0
   -0.6660    1.6260   -0.2020 H   0  0  0  0  0  0
    0.9130    0.5550    1.3560 H   0  0  0  0  0  0
    0.2140    1.9460    2.1010 H   0  0  0  0  0  0
    0.3330   -0.0310    3.6430 H   0  0  0  0  0  0
   -1.2420    0.6600    3.4870 H   0  0  0  0  0  0
   -2.3610   -2.1230    1.0080 H   0  0  0  0  0  0
    0.0990   -2.2740    2.2010 C   0  0  0  0  0  0
   -0.2120   -3.0450    1.4970 H   0  0  0  0  0  0
    0.9760   -1.7710    1.8030 H   0  0  0  0  0  0
    0.4780   -2.7930    3.0820 H   0  0  0  0  0  0
   -1.7270   -1.9330    3.7950 C   0  0  0  0  0  0
   -2.1900   -2.8900    3.5530 H   0  0  0  0  0  0
   -1.0030   -2.1140    4.5900 H   0  0  0  0  0  0
   -2.4920   -1.3030    4.2480 H   0  0  0  0  0  0
   -4.1940   -0.2980   -0.4470 C   0  0  2  0  0  0
   -2.7480   -0.1150   -0.9700 C   0  0  2  0  0  0
   -2.6540   -0.9770   -2.2680 C   0  0  0  0  0  0
   -3.7310   -0.6590   -3.3120 C   0  0  0  0  0  0
   -1.7080   -0.8260   -2.7820 H   0  0  0  0  0  0
   -3.5210   -0.9810   -4.4810 O   0  0  0  0  0  0
   -4.4130   -1.3680   -0.4020 H   0  0  0  0  0  0
   -2.6590    0.9210   -1.3030 H   0  0  0  0  0  0
   -5.1810    0.2860   -1.4620 C   0  0  0  0  0  0
   -4.9700    0.0190   -2.8730 C   0  0  0  0  0  0
   -5.8630    0.4450   -3.7780 C   0  0  0  0  0  0
   -7.1000    1.2180   -3.3760 C   0  0  0  0  0  0
   -7.1680    1.5740   -1.9880 O   0  0  0  0  0  0
   -6.2390    1.0530   -1.1130 C   0  0  0  0  0  0
   -5.7180    0.2670   -4.8340 H   0  0  0  0  0  0
   -7.9810    0.6300   -3.6360 H   0  0  0  0  0  0
   -6.4870    1.3280   -0.1000 H   0  0  0  0  0  0
   -2.7749   -2.0303   -2.0148 H   0  0  0  0  0  0
   -7.1702    2.1278   -3.9721 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 32  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 16  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 33  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 19  1  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 15 28  1  0  0  0
 16 23  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
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 32 40  1  0  0  0
 33 34  1  0  0  0
 33 39  1  0  0  0
 34 35  1  0  0  0
 34 36  1  0  0  0
 34 49  1  0  0  0
 35 37  2  0  0  0
 35 41  1  0  0  0
 40 41  1  0  0  0
 40 45  2  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 42 46  1  0  0  0
 43 44  1  0  0  0
 43 47  1  0  0  0
 43 50  1  0  0  0
 44 45  1  0  0  0
 45 48  1  0  0  0
M  END
> <s_m_entry_id>
1113

> <s_m_entry_name>
CamMedNP_druglike.1129

> <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>
   300.440

> <r_qp_dipole>
     3.651

> <r_qp_SASA>
   502.694

> <r_qp_FOSA>
   385.590

> <r_qp_FISA>
    48.978

> <r_qp_PISA>
    68.127

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   961.645

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     3.700

> <r_qp_dip^2/V>
   0.0138620

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9372830

> <r_qp_QPpolrz>
    32.982

> <r_qp_QPlogPC16>
     8.399

> <r_qp_QPlogPoct>
    12.656

> <r_qp_QPlogPw>
     5.370

> <r_qp_QPlogPo/w>
     3.518

> <r_qp_QPlogS>
    -3.810

> <r_qp_CIQPlogS>
    -4.038

> <r_qp_QPlogHERG>
    -2.872

> <r_qp_QPPCaco>
  3399.740

> <r_qp_QPlogBB>
     0.192

> <r_qp_QPPMDCK>
  1856.863

> <r_qp_QPlogKp>
    -2.182

> <r_qp_IP(eV)>
     8.873

> <r_qp_EA(eV)>
     0.424

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.420

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    36.519

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
0

> <i_qp_#in56>
18

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
22

> <r_qp_Jm>
0.308782

$$$$
AN_UY_069
                    3D
 Structure written by MMmdl.
 27 29  0  0  1  0            999 V2000
    1.2560    0.6920   -0.0850 C   0  0  0  0  0  0
    0.0470    1.3920   -0.1680 C   0  0  0  0  0  0
    0.0390    2.4710   -0.3070 H   0  0  0  0  0  0
   -1.1640    0.7040   -0.0740 C   0  0  0  0  0  0
   -2.1030    1.2470   -0.1390 H   0  0  0  0  0  0
   -1.1690   -0.6790    0.1030 C   0  0  0  0  0  0
   -2.1130   -1.2140    0.1770 H   0  0  0  0  0  0
    0.0360   -1.3780    0.1870 C   0  0  0  0  0  0
    0.0200   -2.4570    0.3250 H   0  0  0  0  0  0
    1.2500   -0.6890    0.0920 C   0  0  0  0  0  0
    2.5170   -1.4320    0.1810 C   0  0  0  0  0  0
    2.5120   -2.6480    0.3350 O   0  0  0  0  0  0
    3.7880   -0.6990    0.0820 C   0  0  0  0  0  0
    3.7940    0.6820   -0.0940 C   0  0  0  0  0  0
    2.5270    1.4250   -0.1850 C   0  0  0  0  0  0
    2.5310    2.6410   -0.3430 O   0  0  0  0  0  0
    4.9960   -1.3970    0.1610 C   0  0  0  0  0  0
    5.0040   -2.4770    0.2920 H   0  0  0  0  0  0
    6.2080   -0.7090    0.0680 C   0  0  0  0  0  0
    7.1410   -1.2660    0.1230 H   0  0  0  0  0  0
    6.2240    0.6820   -0.0940 C   0  0  0  0  0  0
    7.5250    1.4170   -0.2270 C   0  0  0  0  0  0
    8.3170    0.9150    0.3380 H   0  0  0  0  0  0
    7.4410    2.4350    0.1670 H   0  0  0  0  0  0
    7.8200    1.4680   -1.2800 H   0  0  0  0  0  0
    5.0080    1.3720   -0.1870 C   0  0  0  0  0  0
    5.0090    2.4520   -0.3310 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 26  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 26  2  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 25  1  0  0  0
 26 27  1  0  0  0
M  END
> <s_m_entry_id>
1114

> <s_m_entry_name>
CamMedNP_druglike.1130

> <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>
0

> <r_qp_mol_MW>
   222.243

> <r_qp_dipole>
     0.592

> <r_qp_SASA>
   445.670

> <r_qp_FOSA>
    88.191

> <r_qp_FISA>
    88.168

> <r_qp_PISA>
   269.311

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   740.730

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0004730

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8883660

> <r_qp_QPpolrz>
    26.062

> <r_qp_QPlogPC16>
     7.663

> <r_qp_QPlogPoct>
    10.538

> <r_qp_QPlogPw>
     7.163

> <r_qp_QPlogPo/w>
     1.885

> <r_qp_QPlogS>
    -2.568

> <r_qp_CIQPlogS>
    -2.776

> <r_qp_QPlogHERG>
    -4.623

> <r_qp_QPPCaco>
  1444.783

> <r_qp_QPlogBB>
    -0.181

> <r_qp_QPPMDCK>
   736.339

> <r_qp_QPlogKp>
    -2.196

> <r_qp_IP(eV)>
     9.931

> <r_qp_EA(eV)>
     1.416

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.302

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.536

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.094

> <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>
3.826964

$$$$
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>
1115

> <s_m_entry_name>
CamMedNP_druglike.1131

> <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

$$$$
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>
1116

> <s_m_entry_name>
CamMedNP_druglike.1132

> <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

$$$$
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>
1117

> <s_m_entry_name>
CamMedNP_druglike.1133

> <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

$$$$
LBS_UY_233_1
                    3D
 Structure written by MMmdl.
 39 39  0  0  1  0            999 V2000
    1.0710    0.3100   -0.8520 C   0  0  0  0  0  0
    2.2020    1.2330   -1.1470 C   0  0  0  0  0  0
    3.5910    0.6910   -0.7190 C   0  0  1  0  0  0
    4.6920    1.6760   -1.1800 C   0  0  0  0  0  0
    6.1080    1.1610   -0.9270 C   0  0  0  0  0  0
    6.2610    0.1800   -1.3900 H   0  0  0  0  0  0
    6.3110    1.0460    0.1430 H   0  0  0  0  0  0
    4.5640    2.6510   -0.6920 H   0  0  0  0  0  0
    4.5700    1.8640   -2.2550 H   0  0  0  0  0  0
    3.7590   -0.2440   -1.2720 H   0  0  0  0  0  0
    3.6740    0.3750    0.7710 C   0  0  0  0  0  0
    3.9120   -1.0670    1.1270 C   0  0  0  0  0  0
    3.9610   -1.2230    2.2100 H   0  0  0  0  0  0
    4.8580   -1.4130    0.6990 H   0  0  0  0  0  0
    3.1030   -1.6940    0.7380 H   0  0  0  0  0  0
    3.5440    1.3100    1.7270 C   0  0  0  0  0  0
    3.6010    1.0580    2.7810 H   0  0  0  0  0  0
    3.3590    2.3520    1.4850 H   0  0  0  0  0  0
    2.0190    2.2110   -0.6840 H   0  0  0  0  0  0
    2.2140    1.4290   -2.2280 H   0  0  0  0  0  0
    0.1250    0.5260    0.2640 C   0  0  0  0  0  0
    0.1720    1.4850    1.0210 O   0  0  0  0  0  0
   -0.9010   -0.5660    0.3440 C   0  0  0  0  0  0
   -1.9070   -0.1450    0.2620 H   0  0  0  0  0  0
   -0.7920   -1.1120    1.2860 H   0  0  0  0  0  0
   -0.5610   -1.4400   -0.8540 C   0  0  0  0  0  0
   -1.3970   -1.4700   -1.5610 H   0  0  0  0  0  0
   -0.3450   -2.4660   -0.5370 H   0  0  0  0  0  0
    0.6450   -0.8000   -1.4770 C   0  0  0  0  0  0
    1.2430   -1.4310   -2.6890 C   0  0  0  0  0  0
    2.1010   -0.8700   -3.0710 H   0  0  0  0  0  0
    0.5010   -1.4890   -3.4910 H   0  0  0  0  0  0
    1.5840   -2.4460   -2.4580 H   0  0  0  0  0  0
    7.1300    2.1290   -1.4850 C   0  0  0  0  0  0
    7.5520    1.9360   -2.9170 C   0  0  0  0  0  0
    8.3180    2.6720   -3.1770 H   0  0  0  0  0  0
    6.6930    2.0700   -3.5780 H   0  0  0  0  0  0
    7.9730    0.9350   -3.0440 H   0  0  0  0  0  0
    7.5680    3.0580   -0.8060 O   0  0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 29  2  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 34  1  0  0  0
 11 12  1  0  0  0
 11 16  2  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  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 28  1  0  0  0
 26 29  1  0  0  0
 29 30  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 39  2  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>
1118

> <s_m_entry_name>
CamMedNP_druglike.1134

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   234.338

> <r_qp_dipole>
     8.104

> <r_qp_SASA>
   512.864

> <r_qp_FOSA>
   405.937

> <r_qp_FISA>
    88.568

> <r_qp_PISA>
    18.359

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   904.957

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0725640

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.8822290

> <r_qp_QPpolrz>
    26.385

> <r_qp_QPlogPC16>
     7.480

> <r_qp_QPlogPoct>
    11.055

> <r_qp_QPlogPw>
     4.297

> <r_qp_QPlogPo/w>
     2.660

> <r_qp_QPlogS>
    -2.865

> <r_qp_CIQPlogS>
    -2.364

> <r_qp_QPlogHERG>
    -3.525

> <r_qp_QPPCaco>
  1432.207

> <r_qp_QPlogBB>
    -0.557

> <r_qp_QPPMDCK>
   729.413

> <r_qp_QPlogKp>
    -2.511

> <r_qp_IP(eV)>
     9.696

> <r_qp_EA(eV)>
     0.179

> <i_qp_#metab>
7

> <r_qp_QPlogKhsa>
    -0.080

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.387

> <i_qp_#NandO>
2

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
5

> <i_qp_#in34>
0

> <i_qp_#in56>
5

> <i_qp_#noncon>
2

> <i_qp_#nonHatm>
17

> <r_qp_Jm>
0.986228

$$$$
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>
1119

> <s_m_entry_name>
CamMedNP_druglike.1135

> <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

$$$$
PTA_UDS_140
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    0.4820    0.1750    0.1580 C   0  0  1  0  0  0
    1.3440    0.1930    0.8370 H   0  0  0  0  0  0
    0.7990    0.9350   -1.1420 C   0  0  0  0  0  0
    0.6250    2.0070   -0.9870 H   0  0  0  0  0  0
    0.1170    0.6220   -1.9410 H   0  0  0  0  0  0
    2.2550    0.7820   -1.6080 C   0  0  0  0  0  0
    2.3700    1.2540   -2.5910 H   0  0  0  0  0  0
    2.6900   -0.6510   -1.6800 C   0  0  2  0  0  0
    4.1030   -0.9210   -1.5600 O   0  0  0  0  0  0
    2.0810   -1.4990   -2.7580 C   0  0  0  0  0  0
    2.5180   -2.5010   -2.8020 H   0  0  0  0  0  0
    2.2450   -1.0330   -3.7350 H   0  0  0  0  0  0
    1.0020   -1.6060   -2.6200 H   0  0  0  0  0  0
    3.3150   -1.1760   -0.4000 C   0  0  2  0  0  0
    3.4900   -0.5090    0.4360 H   0  0  0  0  0  0
    3.0860   -2.5700    0.0540 C   0  0  0  0  0  0
    1.8270   -2.6360    0.9370 C   0  0  0  0  0  0
    1.8370   -3.6020    1.4620 H   0  0  0  0  0  0
    1.8660   -1.8800    1.7290 H   0  0  0  0  0  0
    3.9490   -2.8780    0.6560 H   0  0  0  0  0  0
    3.0200   -3.2810   -0.7760 H   0  0  0  0  0  0
    0.5330   -2.5180    0.1660 C   0  0  0  0  0  0
   -0.0400   -3.6130   -0.3650 C   0  0  0  0  0  0
    0.4280   -4.5900   -0.2860 H   0  0  0  0  0  0
   -0.9880   -3.5700   -0.8930 H   0  0  0  0  0  0
    2.9040    1.3440   -0.9240 H   0  0  0  0  0  0
   -0.8120    0.6540    0.9370 C   0  0  0  0  0  0
   -1.9590    1.2540    0.1180 C   0  0  0  0  0  0
   -2.8680    1.3330    0.7250 H   0  0  0  0  0  0
   -2.2030    0.6480   -0.7600 H   0  0  0  0  0  0
   -1.7060    2.2610   -0.2320 H   0  0  0  0  0  0
   -0.4980    1.5300    2.1500 C   0  0  0  0  0  0
    0.2900    1.0940    2.7730 H   0  0  0  0  0  0
   -1.3850    1.6570    2.7810 H   0  0  0  0  0  0
   -0.1600    2.5230    1.8340 H   0  0  0  0  0  0
   -1.0440   -0.8420    1.2970 C   0  0  0  0  0  0
   -2.0850   -1.1810    1.2940 H   0  0  0  0  0  0
   -0.5910   -1.1510    2.2480 H   0  0  0  0  0  0
   -0.2210   -1.2260    0.0390 C   0  0  1  0  0  0
   -0.8610   -1.2530   -0.8580 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 27  1  0  0  0
  1 39  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 26  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 14  1  0  0  0
  9 14  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  1  0  0  0
 16 20  1  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 22  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 27 36  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 32 33  1  0  0  0
 32 34  1  0  0  0
 32 35  1  0  0  0
 36 37  1  0  0  0
 36 38  1  0  0  0
 36 39  1  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
1120

> <s_m_entry_name>
CamMedNP_druglike.1136

> <i_qp_#stars>
3

> <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>
   220.354

> <r_qp_dipole>
     3.349

> <r_qp_SASA>
   427.630

> <r_qp_FOSA>
   406.979

> <r_qp_FISA>
     0.000

> <r_qp_PISA>
    20.651

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   789.730

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0142000

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9662360

> <r_qp_QPpolrz>
    25.648

> <r_qp_QPlogPC16>
     6.393

> <r_qp_QPlogPoct>
     8.857

> <r_qp_QPlogPw>
     2.859

> <r_qp_QPlogPo/w>
     2.441

> <r_qp_QPlogS>
    -4.319

> <r_qp_CIQPlogS>
    -4.319

> <r_qp_QPlogHERG>
    -2.177

> <r_qp_QPPCaco>
  9906.038

> <r_qp_QPlogBB>
     0.093

> <r_qp_QPPMDCK>
  5899.293

> <r_qp_QPlogKp>
    -1.447

> <r_qp_IP(eV)>
     9.870

> <r_qp_EA(eV)>
    -0.893

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.376

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    13.023

> <i_qp_#NandO>
1

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
12

> <i_qp_#in34>
7

> <i_qp_#in56>
0

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
16

> <r_qp_Jm>
0.378321

$$$$
LBS_UY_234_1
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    1.4870    1.5450    0.0650 C   0  0  2  0  0  0
    2.1130    2.4400    0.0070 H   0  0  0  0  0  0
    0.2580    1.6220   -0.9200 C   0  0  0  0  0  0
   -0.0440    2.5520   -1.6590 O   0  0  0  0  0  0
   -0.5810    0.3940   -0.8970 C   0  0  0  0  0  0
   -1.4430    0.3480   -1.5490 H   0  0  0  0  0  0
   -0.2150   -0.5770   -0.0410 C   0  0  0  0  0  0
   -0.9610   -1.8640    0.1130 C   0  0  0  0  0  0
   -1.8320   -1.9140   -0.5490 H   0  0  0  0  0  0
   -1.3140   -1.9760    1.1430 H   0  0  0  0  0  0
   -0.3090   -2.7110   -0.1240 H   0  0  0  0  0  0
    1.0230   -0.3710    0.8080 C   0  0  1  0  0  0
    1.2170   -1.2370    1.4480 H   0  0  0  0  0  0
    2.2500    0.1530   -0.0480 C   0  0  2  0  0  0
    2.2960   -0.2350   -1.0740 H   0  0  0  0  0  0
    1.1320    1.0360    1.5340 C   0  0  1  0  0  0
    2.3140    1.0640    2.5340 C   0  0  0  0  0  0
    2.2780    1.9730    3.1480 H   0  0  0  0  0  0
    3.6560    1.0360    1.8070 C   0  0  0  0  0  0
    3.8550    2.0480    1.4300 H   0  0  0  0  0  0
    4.4640    0.8340    2.5140 H   0  0  0  0  0  0
    2.2360    0.2130    3.2220 H   0  0  0  0  0  0
    3.6460    0.0770    0.6060 C   0  0  1  0  0  0
    4.0410   -1.3830    0.9680 C   0  0  0  0  0  0
    3.8870   -2.3360   -0.2260 C   0  0  0  0  0  0
    4.2440   -3.3400    0.0280 H   0  0  0  0  0  0
    4.4590   -1.9830   -1.0910 H   0  0  0  0  0  0
    2.8400   -2.4410   -0.5250 H   0  0  0  0  0  0
    3.3930   -1.7500    1.7730 H   0  0  0  0  0  0
    5.4900   -1.4730    1.4680 C   0  0  0  0  0  0
    5.6280   -0.9460    2.4160 H   0  0  0  0  0  0
    6.1880   -1.0510    0.7370 H   0  0  0  0  0  0
    5.7770   -2.5160    1.6440 H   0  0  0  0  0  0
    4.3820    0.4520   -0.1180 H   0  0  0  0  0  0
   -0.1210    1.5920    2.2070 C   0  0  0  0  0  0
    0.0360    2.6320    2.5130 H   0  0  0  0  0  0
   -0.3670    1.0110    3.1030 H   0  0  0  0  0  0
   -1.0020    1.5800    1.5610 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 14  1  0  0  0
  1 16  1  0  0  0
  3  4  2  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  1  0  0  0
 12 16  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 22  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 23  1  0  0  0
 23 24  1  0  0  0
 23 34  1  0  0  0
 24 25  1  0  0  0
 24 29  1  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 28  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 30 33  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>
1121

> <s_m_entry_name>
CamMedNP_druglike.1137

> <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>
     5.150

> <r_qp_SASA>
   466.533

> <r_qp_FOSA>
   384.980

> <r_qp_FISA>
    52.638

> <r_qp_PISA>
    28.915

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   814.690

> <r_qp_donorHB>
     0.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0325560

> <r_qp_ACxDN^.5/SA>
   0.0000000

> <r_qp_glob>
   0.9042260

> <r_qp_QPpolrz>
    26.084

> <r_qp_QPlogPC16>
     6.566

> <r_qp_QPlogPoct>
     9.363

> <r_qp_QPlogPw>
     3.146

> <r_qp_QPlogPo/w>
     3.306

> <r_qp_QPlogS>
    -3.848

> <r_qp_CIQPlogS>
    -2.688

> <r_qp_QPlogHERG>
    -3.220

> <r_qp_QPPCaco>
  3138.595

> <r_qp_QPlogBB>
     0.074

> <r_qp_QPPMDCK>
  1703.186

> <r_qp_QPlogKp>
    -2.292

> <r_qp_IP(eV)>
    10.051

> <r_qp_EA(eV)>
     0.170

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.406

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    28.180

> <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>
0.158261

$$$$
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>
1122

> <s_m_entry_name>
CamMedNP_druglike.1138

> <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

$$$$
