sulfonamide5HT2c_15
  SciTegic09262222253D

 55 58  0  0  0  0            999 V2000
    1.1306    1.4676   -1.1618 C   0  0
    0.1774    2.3230   -1.7964 C   0  0
    0.0539    3.7648   -1.4910 C   0  0
   -0.7010    1.7667   -2.7597 C   0  0
   -0.6838    0.3969   -3.0508 C   0  0
    0.2001   -0.4513   -2.3650 C   0  0
    1.1157    0.0886   -1.4464 C   0  0
    0.1461   -2.1700   -2.6516 S   0  0
   -1.3728   -2.7510   -2.3919 N   0  0
   -2.3398   -2.1220   -1.6749 C   0  0
    0.4335   -2.3906   -4.0638 O   0  0
   -3.6986   -2.2045   -2.1040 C   0  0
   -4.7179   -1.4717   -1.4474 C   0  0
   -4.3907   -0.6415   -0.3495 C   0  0
   -3.0544   -0.6013    0.1356 C   0  0
   -2.0441   -1.3614   -0.5143 C   0  0
    1.0637   -2.8759   -1.7647 O   0  0
   -3.7888    2.1857   -0.0309 N   0  0
   -5.2005    1.7289    0.0674 C   0  0
   -5.4178    0.2124    0.3019 C   0  0
   -2.7347    0.2455    1.3131 C   0  0
   -2.8773    1.7769    1.0597 C   0  0
   -3.7234    3.6112   -0.3195 C   0  0
   -0.1327    4.7053   -2.5310 C   0  0
   -0.2807    6.0754   -2.2543 C   0  0
   -0.2324    6.5291   -0.9254 C   0  0
   -0.0359    5.6107    0.1172 C   0  0
    0.0977    4.2399   -0.1608 C   0  0
   -0.4129    8.1979   -0.5790 Cl  0  0
    2.1689    1.9654   -0.1980 C   0  0
   -1.4160    2.3760   -3.2936 H   0  0
   -1.3553   -0.0134   -3.7995 H   0  0
    1.8197   -0.5686   -0.9499 H   0  0
   -1.5797   -3.6626   -2.7699 H   0  0
   -3.9697   -2.8219   -2.9469 H   0  0
   -5.7413   -1.5463   -1.7962 H   0  0
   -1.0390   -1.3423   -0.1106 H   0  0
   -5.7039    2.2822    0.8572 H   0  0
   -5.7110    2.0041   -0.8511 H   0  0
   -5.4275   -0.0022    1.3765 H   0  0
   -6.4242   -0.0588   -0.0397 H   0  0
   -1.7217    0.0272    1.6752 H   0  0
   -3.3901   -0.0398    2.1451 H   0  0
   -3.1829    2.2674    1.9832 H   0  0
   -1.8804    2.1617    0.8284 H   0  0
   -4.3227    3.8521   -1.2104 H   0  0
   -2.6840    3.9102   -0.5221 H   0  0
   -4.1018    4.1881    0.5320 H   0  0
   -0.1649    4.3865   -3.5632 H   0  0
   -0.4304    6.7673   -3.0680 H   0  0
    0.0153    5.9406    1.1453 H   0  0
    0.2258    3.5654    0.6658 H   0  0
    1.7699    1.9706    0.8089 H   0  0
    2.5128    2.9658   -0.4573 H   0  0
    3.0545    1.3257   -0.1955 H   0  0
  1  2  2  0
  1  7  1  0
  1 30  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  6  7  2  0
  6  8  1  0
  7 33  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 34  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 35  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
M  END
> <Name>
sulfonamide5HT2c_15

> <AbsoluteEnergy>
64.3557

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(c(C)c3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
41

> <FitValue>
3.42037

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
0.807059

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
30

> <HYDROPHOBIC_3_fit>
0.711891

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
9

> <HYDROPHOBIC_4_fit>
0.979894

> <MapNumber>
1

> <MappedAtoms>
18,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
30,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
9,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
17,1.094,-2.164,-1.373,1.7,HBA_6.11
17,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
18

> <PosIonizable_1_fit>
0.921521

> <RelativeEnergy>
7.72873

> <pKi-5HT2c>
7.3

$$$$
PIMOZIDE
  SciTegic09262222253D

 63 67  0  0  0  0            999 V2000
    0.2361    6.0185   -1.3135 C   0  0
    1.2506    5.1419   -1.7921 C   0  0
    0.9205    3.8420   -2.2520 C   0  0
   -1.1206    5.6010   -1.2822 C   0  0
   -1.4265    4.2939   -1.7276 C   0  0
   -0.4332    3.4436   -2.2062 C   0  0
   -1.0052    2.1587   -2.6198 N   0  0
   -2.3787    2.3459   -2.3307 C   0  0
   -2.7262    3.6121   -1.7777 N   0  0
   -3.1849    1.4719   -2.5436 O   0  0
   -4.0448    4.1288   -1.3442 C   0  0
   -4.0828    4.4533    0.1634 C   0  0
   -3.9668    3.2027    1.0580 C   0  0
   -4.2363    1.9611    0.3175 N   0  0
   -5.3584    2.0049   -0.6324 C   0  0
   -5.2348    3.1846   -1.6298 C   0  0
   -4.0597    0.7177    1.0740 C   0  0
   -2.8463   -0.0579    0.5350 C   0  0
   -1.5107    0.6904    0.7204 C   0  0
   -0.2964   -0.0361    0.0834 C   0  0
    0.9812    0.7734    0.0404 C   0  0
   -0.0332   -1.3788    0.7139 C   0  0
    0.2443   -1.4869    2.0938 C   0  0
    0.4870   -2.7432    2.6740 C   0  0
    0.4570   -3.9019    1.8796 C   0  0
    0.1828   -3.8034    0.5051 C   0  0
   -0.0605   -2.5482   -0.0744 C   0  0
    1.9618    0.4679   -0.9287 C   0  0
    3.1638    1.1920   -0.9857 C   0  0
    3.3973    2.2385   -0.0787 C   0  0
    2.4275    2.5589    0.8840 C   0  0
    1.2280    1.8295    0.9465 C   0  0
    0.6873   -5.0913    2.4279 F   0  0
    4.5355    2.9263   -0.1334 F   0  0
    0.5002    7.0085   -0.9723 H   0  0
    2.2792    5.4698   -1.8066 H   0  0
    1.6857    3.1770   -2.6255 H   0  0
   -1.8903    6.2678   -0.9255 H   0  0
   -0.5036    1.3820   -3.0007 H   0  0
   -4.2163    5.0523   -1.8968 H   0  0
   -5.0342    4.9445    0.3792 H   0  0
   -3.3210    5.1804    0.4425 H   0  0
   -2.9591    3.1494    1.4712 H   0  0
   -4.6490    3.2807    1.9062 H   0  0
   -6.2941    2.0703   -0.0755 H   0  0
   -5.3929    1.0676   -1.1891 H   0  0
   -6.1540    3.7700   -1.5673 H   0  0
   -5.2106    2.8247   -2.6585 H   0  0
   -4.9588    0.1041    0.9989 H   0  0
   -3.9242    0.9334    2.1350 H   0  0
   -2.7962   -1.0214    1.0417 H   0  0
   -2.9978   -0.2815   -0.5221 H   0  0
   -1.5975    1.6790    0.2694 H   0  0
   -1.3544    0.8633    1.7860 H   0  0
   -0.5854   -0.1958   -0.9590 H   0  0
    0.2715   -0.6040    2.7153 H   0  0
    0.6978   -2.8140    3.7309 H   0  0
    0.1590   -4.6913   -0.1097 H   0  0
   -0.2700   -2.4853   -1.1323 H   0  0
    1.7919   -0.3307   -1.6356 H   0  0
    3.9063    0.9416   -1.7300 H   0  0
    2.6009    3.3664    1.5804 H   0  0
    0.5029    2.0955    1.7011 H   0  0
 15 16  1  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  2  0
 20 21  1  0
  8 10  2  0
 20 22  1  0
  5  6  2  0
 22 23  2  0
  9 11  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 26  1  0
  2  3  2  0
 26 27  2  0
 27 22  1  0
  3  6  1  0
 21 28  2  0
  1  2  1  0
 28 29  1  0
  5  4  1  0
 29 30  2  0
 11 16  1  0
 30 31  1  0
 12 13  1  0
 31 32  2  0
 32 21  1  0
 13 14  1  0
 25 33  1  0
 14 15  1  0
 30 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
M  END
> <Name>
PIMOZIDE

> <AbsoluteEnergy>
70.0845

> <Canonical_Smiles>
Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5

> <ConfNumber>
54

> <FitValue>
3.32121

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
0.603818

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
29

> <HYDROPHOBIC_3_fit>
0.930649

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
32

> <HYDROPHOBIC_4_fit>
0.867747

> <LogP>
6.3

> <MapNumber>
1

> <MappedAtoms>
14,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
29,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
32,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
10,-2.029,1.555,-2.099,1.7,HBA_5.11
10,-2.86,-1.28,-2.7,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C28H29N3OF2

> <Molecular_Weight>
461.557

> <Pharmprint>
'101110'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
14

> <PosIonizable_1_fit>
0.918995

> <RelativeEnergy>
6.04751

> <activityclass>
Antipsychotic

> <cas_rn>
2062-78-4

> <nsc>
170984

$$$$
Toremifene
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
    2.4554   -2.1605    1.0589 C   0  0
    3.6445   -2.3811    0.4012 C   0  0
    1.3520   -1.2952    0.4554 C   0  0
    2.1129   -2.7273    2.4402 C   0  0
    4.6698   -3.4432    0.8078 C   0  0
    4.0185   -1.5632   -0.8416 C   0  0
    0.8634   -0.1722    1.1598 C   0  0
    0.7786   -1.6039   -0.7945 C   0  0
    3.0949   -2.9387    3.4398 C   0  0
    0.7664   -3.0373    2.7538 C   0  0
    6.0535   -3.1399    0.8293 C   0  0
    4.2665   -4.7548    1.1523 C   0  0
    4.5973   -0.1556   -0.5745 C   0  0
   -0.1584    0.6305    0.6201 C   0  0
   -0.2430   -0.8004   -1.3320 C   0  0
    2.7410   -3.4612    4.6965 C   0  0
    0.4099   -3.5329    4.0154 C   0  0
    7.0019   -4.1162    1.1879 C   0  0
    5.2160   -5.7289    1.5148 C   0  0
    3.3440    1.1216   -0.6176 Cl  0  0
   -0.7189    0.3325   -0.6426 C   0  0
    1.3981   -3.7532    4.9860 C   0  0
    6.5826   -5.4107    1.5325 C   0  0
   -1.6676    1.0634   -1.2296 O   0  0
   -2.1455    2.3145   -0.7016 C   0  0
   -3.1978    2.1257    0.4151 C   0  0
   -4.5903    1.9997   -0.0724 N   0  0
   -5.5268    1.9234    1.0533 C   0  0
   -4.7435    0.8625   -0.9874 C   0  0
    4.7949   -2.1052   -1.3837 H   0  0
    3.2178   -1.5358   -1.5752 H   0  0
    1.2749    0.0825    2.1266 H   0  0
    1.1195   -2.4661   -1.3491 H   0  0
    4.1330   -2.6994    3.2662 H   0  0
   -0.0232   -2.9015    2.0288 H   0  0
    6.3973   -2.1506    0.5681 H   0  0
    3.2209   -5.0256    1.1385 H   0  0
    5.1085   -0.0982    0.3863 H   0  0
    5.3224    0.1056   -1.3449 H   0  0
   -0.5015    1.4795    1.1923 H   0  0
   -0.6658   -1.0565   -2.2925 H   0  0
    3.5029   -3.6339    5.4430 H   0  0
   -0.6251   -3.7487    4.2385 H   0  0
    8.0536   -3.8700    1.1999 H   0  0
    4.8923   -6.7242    1.7802 H   0  0
    1.1265   -4.1465    5.9543 H   0  0
    7.3106   -6.1598    1.8098 H   0  0
   -1.2981    2.9129   -0.3603 H   0  0
   -2.5824    2.8767   -1.5284 H   0  0
   -2.9455    1.2650    1.0345 H   0  0
   -3.1441    2.9954    1.0711 H   0  0
   -5.3319    1.0351    1.6570 H   0  0
   -5.4310    2.8057    1.6882 H   0  0
   -6.5544    1.8791    0.6906 H   0  0
   -4.1217    0.9909   -1.8729 H   0  0
   -4.4662   -0.0698   -0.4922 H   0  0
   -5.7781    0.7827   -1.3213 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 13 20  1  0
 14 21  2  0
 16 22  2  0
 18 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 15 21  1  0
 17 22  1  0
 19 23  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END
> <Name>
Toremifene

> <AbsoluteEnergy>
71.0349

> <Canonical_Smiles>
CN(C)CCOc1ccc(cc1)\C(=C(/CCCl)\c2ccccc2)\c3ccccc3

> <ConfNumber>
45

> <FitValue>
3.25666

> <HBA_5>
1

> <HBA_5_atom>
24

> <HBA_5_fit>
0.527329

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
23

> <HYDROPHOBAromatic_2_fit>
0.923815

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
10

> <HYDROPHOBIC_3_fit>
0.852732

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <MapNumber>
1

> <MappedAtoms>
27,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
23,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
10,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
24,-2.029,1.555,-2.099,1.7,HBA_5.11
24,-2.86,-1.28,-2.7,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBAromatic_2,HYDROPHOBIC_3,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C26H28NOCl

> <Molecular_Weight>
405.97

> <Pharmprint>
'111010'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
27

> <PosIonizable_1_fit>
0.952783

> <RelativeEnergy>
8.43688

> <activityclass>
EstrogenAntagonist

> <cas_rn>
89778-26-7

$$$$
Ametik hydrochloride
  SciTegic09262222253D

 56 57  0  0  0  0            999 V2000
    1.4376   -2.1113   -0.8473 C   0  0
    2.5424   -2.4303   -0.0756 N   0  0
    0.8428   -2.9992   -1.4175 O   0  0
    0.9587   -0.6749   -1.0000 C   0  0
    3.0877   -3.8189    0.0124 C   0  0
   -0.3254   -0.4105   -1.5064 C   0  0
    1.7732    0.4211   -0.6578 C   0  0
    4.5140   -3.9467    0.5048 C   0  0
   -0.8047    0.9017   -1.6760 C   0  0
    1.3339    1.7547   -0.8109 C   0  0
    5.4255   -2.8675    0.4575 C   0  0
    4.9639   -5.1801    1.0239 C   0  0
   -2.0419    0.9964   -2.1681 O   0  0
    0.0278    2.0039   -1.3260 C   0  0
    2.1217    2.7774   -0.4849 O   0  0
    6.7359   -3.0120    0.9317 C   0  0
    6.2852   -5.3276    1.4860 C   0  0
   -2.7154    2.2349   -2.4271 C   0  0
   -0.4682    3.2289   -1.5058 O   0  0
    3.4543    2.6122    0.0163 C   0  0
    7.1877   -4.2484    1.4499 C   0  0
    0.2405    4.4379   -1.2190 C   0  0
    8.4272   -4.4445    1.9008 O   0  0
    9.3856   -3.3808    2.0075 C   0  0
    9.0930   -2.4867    3.2335 C   0  0
    9.6497   -1.1279    3.1138 N   0  0
    9.3772   -0.3121    4.3014 C   0  0
   11.0880   -1.1164    2.8099 C   0  0
    3.0018   -1.7135    0.4458 H   0  0
    3.0395   -4.2766   -0.9775 H   0  0
    2.4220   -4.3987    0.6540 H   0  0
   -0.9699   -1.2351   -1.7768 H   0  0
    2.7633    0.2412   -0.2737 H   0  0
    5.1416   -1.9063    0.0558 H   0  0
    4.2902   -6.0241    1.0678 H   0  0
    7.3854   -2.1512    0.8868 H   0  0
    6.6080   -6.2828    1.8745 H   0  0
   -2.1683    2.8163   -3.1711 H   0  0
   -3.7046    2.0126   -2.8278 H   0  0
   -2.8401    2.8002   -1.5022 H   0  0
    4.0738    2.0950   -0.7197 H   0  0
    3.8825    3.5970    0.1985 H   0  0
    3.4391    2.0602    0.9581 H   0  0
    1.1398    4.5071   -1.8335 H   0  0
   -0.4040    5.2817   -1.4657 H   0  0
    0.4831    4.4952   -0.1567 H   0  0
   10.3685   -3.8380    2.1271 H   0  0
    9.4278   -2.8256    1.0685 H   0  0
    8.0173   -2.4007    3.3846 H   0  0
    9.4872   -2.9681    4.1295 H   0  0
    8.3050   -0.2697    4.4918 H   0  0
    9.8701   -0.7332    5.1793 H   0  0
    9.7344    0.7075    4.1537 H   0  0
   11.6518   -1.6129    3.6011 H   0  0
   11.2913   -1.6205    1.8660 H   0  0
   11.4495   -0.0914    2.7161 H   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 10 14  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  2 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END
> <Name>
Ametik hydrochloride

> <AbsoluteEnergy>
49.7626

> <Canonical_Smiles>
COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2

> <ConfNumber>
48

> <FitValue>
3.21533

> <HBA_5>
1

> <HBA_5_atom>
13

> <HBA_5_fit>
0.897973

> <HBA_6>
1

> <HBA_6_atom>
3

> <HBA_6_fit>
0.608283

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
17

> <HYDROPHOBAromatic_2_fit>
0.722595

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
20

> <HYDROPHOBIC_3_fit>
0.504433

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
20

> <HYDROPHOBIC_4_fit>
0.48205

> <MapNumber>
1

> <MappedAtoms>
17,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
20,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
20,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
13,-2.029,1.555,-2.099,1.7,HBA_5.11
13,-2.86,-1.28,-2.7,2.3,HBA_5.21
3,1.094,-2.164,-1.373,1.7,HBA_6.11
3,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C21H28N2O5

> <Molecular_Weight>
388.469

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
7.48073

> <cas_rn>
554-92-7

> <nsc>
37882

$$$$
QUAZEPAM
  SciTegic09262222253D

 36 38  0  0  0  0            999 V2000
    3.9203    2.5611    0.4030 C   0  0
    4.5592    1.3113    0.4841 C   0  0
    3.9478    0.1805   -0.0951 C   0  0
    2.6789    2.6772   -0.2534 C   0  0
    2.6916    0.2726   -0.7609 C   0  0
    2.0223    1.5565   -0.8493 C   0  0
    0.8158    1.7740   -1.4926 N   0  0
    2.1279   -1.0061   -1.3524 C   0  0
   -0.2297    0.8562   -1.4942 C   0  0
    0.8729   -1.2967   -1.3119 N   0  0
   -0.1215   -0.4157   -0.6949 C   0  0
    3.0762   -1.9940   -2.0158 C   0  0
    4.0910   -1.5062   -2.8694 C   0  0
    4.9832   -2.3853   -3.5033 C   0  0
    4.8745   -3.7673   -3.2935 C   0  0
    3.8731   -4.2703   -2.4489 C   0  0
    2.9778   -3.3951   -1.8091 C   0  0
   -1.6387    1.0956   -2.3811 S   0  0
    6.0687    1.1622    1.2822 Cl  0  0
    0.5958    3.0491   -2.2700 C   0  0
   -0.3381    4.0968   -1.5943 C   0  0
    0.0555    4.3979   -0.3170 F   0  0
   -0.2920    5.2462   -2.3454 F   0  0
    2.0511   -3.9160   -1.0058 F   0  0
   -1.6380    3.6672   -1.5516 F   0  0
    4.3729    3.4404    0.8408 H   0  0
    4.4511   -0.7735   -0.0216 H   0  0
    2.2564    3.6671   -0.2809 H   0  0
   -1.0825   -0.9296   -0.6820 H   0  0
    0.1408   -0.2085    0.3450 H   0  0
    4.1931   -0.4456   -3.0503 H   0  0
    5.7541   -1.9963   -4.1527 H   0  0
    5.5604   -4.4440   -3.7814 H   0  0
    3.7945   -5.3365   -2.2911 H   0  0
    1.5563    3.5180   -2.4934 H   0  0
    0.2004    2.7956   -3.2549 H   0  0
  8 12  1  0
  5  6  2  0
 12 13  2  0
  3  5  1  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 12  1  0
  6  4  1  0
  9 18  2  0
  7  9  1  0
  2 19  1  0
  4  1  2  0
  7 20  1  0
  8 10  2  0
 20 21  1  0
 21 22  1  0
  9 11  1  0
 21 23  1  0
 10 11  1  0
 17 24  1  0
  2  3  2  0
 21 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 20 35  1  0
 20 36  1  0
M  END
> <Name>
QUAZEPAM

> <AbsoluteEnergy>
56.7464

> <Canonical_Smiles>
Fc1ccccc1C2=NCC(=S)N(CC(F)(F)F)c3ccc(Cl)cc23

> <ConfNumber>
4

> <FitValue>
2.98415

> <HBA_5>
1

> <HBA_5_atom>
18

> <HBA_5_fit>
0.810596

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.619081

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
9

> <HYDROPHOBIC_3_fit>
0.841686

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
22

> <HYDROPHOBIC_4_fit>
0.71279

> <LogP>
4.03

> <MapNumber>
1

> <MappedAtoms>
9,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
22,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
18,-2.029,1.555,-2.099,1.7,HBA_5.11
18,-2.86,-1.28,-2.7,2.3,HBA_5.21
10,1.094,-2.164,-1.373,1.7,HBA_6.11
10,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C17H11N2F4SCl

> <Molecular_Weight>
386.8

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
1.90804

> <activityclass>
Benzodiazepine

> <cas_rn>
36735-22-5

$$$$
Tamoxifen
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
    1.6151    5.6870   -0.0625 C   0  0
    2.7656    5.0821    0.3787 C   0  0
    0.4464    4.8876   -0.6260 C   0  0
    1.4252    7.1901   -0.0137 C   0  0
    3.0198    3.6046    0.1541 C   0  0
    3.8480    5.8411    1.1434 C   0  0
   -0.2399    5.3278   -1.7801 C   0  0
    0.0329    3.6852   -0.0121 C   0  0
    2.3692    8.0636   -0.5954 C   0  0
    0.2851    7.7339    0.6171 C   0  0
    2.9160    3.0448   -1.1384 C   0  0
    3.3363    2.7644    1.2412 C   0  0
    5.1869    5.9012    0.3940 C   0  0
   -1.2754    4.5545   -2.3342 C   0  0
   -0.9663    2.8931   -0.5911 C   0  0
    2.1865    9.4559   -0.5289 C   0  0
    0.1025    9.1259    0.6807 C   0  0
    3.0551    1.6604   -1.3265 C   0  0
    3.4825    1.3813    1.0505 C   0  0
   -1.6271    3.3231   -1.7506 C   0  0
    1.0552    9.9860    0.1120 C   0  0
    3.3286    0.8277   -0.2307 C   0  0
   -2.5799    2.5549   -2.2547 O   0  0
   -3.9261    3.0322   -2.3227 C   0  0
   -4.4504    3.3691   -0.9103 C   0  0
   -4.0863    2.3451    0.0899 N   0  0
   -4.3330    2.8312    1.4498 C   0  0
   -4.7253    1.0528   -0.1634 C   0  0
    4.0046    5.3658    2.1113 H   0  0
    3.5392    6.8507    1.4045 H   0  0
    0.0254    6.2608   -2.2548 H   0  0
    0.4802    3.3476    0.9108 H   0  0
    3.2406    7.6703   -1.0979 H   0  0
   -0.4573    7.0832    1.0572 H   0  0
    2.7182    3.6771   -1.9918 H   0  0
    3.4607    3.1729    2.2332 H   0  0
    5.0782    6.3716   -0.5830 H   0  0
    5.6039    4.9071    0.2380 H   0  0
    5.9190    6.4800    0.9583 H   0  0
   -1.7952    4.9068   -3.2122 H   0  0
   -1.2314    1.9502   -0.1369 H   0  0
    2.9161   10.1190   -0.9704 H   0  0
   -0.7712    9.5321    1.1697 H   0  0
    2.9512    1.2374   -2.3148 H   0  0
    3.7160    0.7425    1.8904 H   0  0
    0.9156   11.0555    0.1672 H   0  0
    3.4246   -0.2391   -0.3727 H   0  0
   -4.5314    2.2475   -2.7758 H   0  0
   -3.9809    3.8973   -2.9860 H   0  0
   -5.5319    3.5105   -0.9246 H   0  0
   -4.0196    4.3261   -0.6115 H   0  0
   -5.3953    3.0298    1.6009 H   0  0
   -3.7759    3.7506    1.6331 H   0  0
   -4.0090    2.0908    2.1818 H   0  0
   -4.4210    0.6592   -1.1322 H   0  0
   -5.8119    1.1515   -0.1485 H   0  0
   -4.4296    0.3283    0.5961 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 14 20  2  0
 16 21  2  0
 18 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 15 20  1  0
 17 21  1  0
 19 22  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END
> <Name>
Tamoxifen

> <AbsoluteEnergy>
70.0661

> <Canonical_Smiles>
CC\C(=C(/c1ccccc1)\c2ccc(OCCN(C)C)cc2)\c3ccccc3

> <ConfNumber>
40

> <FitValue>
2.93391

> <HBA_5>
1

> <HBA_5_atom>
23

> <HBA_5_fit>
0.544713

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.952666

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
7

> <HYDROPHOBIC_4_fit>
0.486369

> <MapNumber>
1

> <MappedAtoms>
26,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
22,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
7,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
23,-2.029,1.555,-2.099,1.7,HBA_5.11
23,-2.86,-1.28,-2.7,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C26H29NO

> <Molecular_Weight>
371.525

> <Pharmprint>
'101110'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
26

> <PosIonizable_1_fit>
0.950159

> <RelativeEnergy>
7.3647

> <activityclass>
EstrogenAntagonist

> <cas_rn>
10540-29-1

$$$$
THIORIDAZINE
  SciTegic09262222253D

 51 54  0  0  1  0            999 V2000
   -0.5439    6.7661   -1.6764 C   0  0
   -1.4371    6.0198   -2.4718 C   0  0
   -1.3184    4.6102   -2.5531 C   0  0
    0.4685    6.1002   -0.9603 C   0  0
    0.5576    4.6963   -1.0657 C   0  0
   -0.3038    3.8725   -1.8531 C   0  0
   -0.2183    2.4785   -1.9706 N   0  0
    1.7904    4.0121   -0.1706 S   0  0
    1.7456    2.3587   -0.3942 C   0  0
    0.7627    1.7803   -1.2564 C   0  0
    0.8436    0.3493   -1.3538 C   0  0
    1.8240   -0.3799   -0.6427 C   0  0
    2.7753    0.2363    0.1986 C   0  0
    2.7305    1.6396    0.3220 C   0  0
   -1.1669    1.7088   -2.8722 C   0  0
    1.8061   -2.0703   -0.8495 S   0  0
    3.1001   -2.7625    0.1177 C   0  0
   -2.3111    0.9791   -2.1227 C   0  0
   -3.3964    1.8922   -1.4818 C   0  0  3  0  0  0
   -3.4901    1.7281   -0.0056 N   0  0
   -4.5646    2.5437    0.5963 C   0  0
   -5.9343    2.2523   -0.0295 C   0  0
   -5.8932    2.4543   -1.5427 C   0  0
   -4.7655    1.6148   -2.1448 C   0  0
   -2.2283    1.9981    0.6992 C   0  0
   -0.6358    7.8406   -1.6163 H   0  0
   -2.2168    6.5264   -3.0218 H   0  0
   -2.0594    4.1491   -3.1830 H   0  0
    1.1597    6.6574   -0.3444 H   0  0
    0.1730   -0.2364   -1.9620 H   0  0
    3.5231   -0.3195    0.7418 H   0  0
    3.4397    2.1524    0.9553 H   0  0
   -1.5783    2.3069   -3.6790 H   0  0
   -0.5978    0.9826   -3.4523 H   0  0
    2.9624   -2.5131    1.1699 H   0  0
    3.1194   -3.8467    0.0075 H   0  0
    4.0633   -2.3547   -0.1898 H   0  0
   -2.7854    0.3280   -2.8582 H   0  0
   -1.9157    0.2719   -1.3960 H   0  0
   -3.1596    2.9337   -1.6801 H   0  0
   -4.3252    3.6023    0.4807 H   0  0
   -4.6178    2.3465    1.6678 H   0  0
   -6.2303    1.2270    0.1967 H   0  0
   -6.6926    2.8993    0.4131 H   0  0
   -6.8504    2.1808   -1.9885 H   0  0
   -5.7288    3.5086   -1.7696 H   0  0
   -4.7038    1.8092   -3.2163 H   0  0
   -5.0154    0.5575   -2.0392 H   0  0
   -1.8682    3.0022    0.4745 H   0  0
   -2.3662    1.9165    1.7784 H   0  0
   -1.4634    1.2751    0.4256 H   0  0
 11 12  2  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
 14  9  1  0
  1  2  1  0
  7 15  1  0
  5  8  1  0
 12 16  1  0
  6  7  1  0
 16 17  1  0
  7 10  1  0
 15 18  1  0
  9  8  1  0
 18 19  1  0
 19 20  1  0
  5  4  1  0
  4  1  2  0
  9 10  2  0
  5  6  2  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
M  END
> <Name>
THIORIDAZINE

> <AbsoluteEnergy>
63.9258

> <Canonical_Smiles>
CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1

> <ConfNumber>
21

> <FitValue>
2.78889

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
16

> <HBA_6_fit>
0.535739

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
8

> <HYDROPHOBIC_3_fit>
0.690331

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
11

> <HYDROPHOBIC_4_fit>
0.811038

> <LogP>
5.9

> <MapNumber>
1

> <MappedAtoms>
20,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
8,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
11,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
16,1.094,-2.164,-1.373,1.7,HBA_6.11
16,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C21H26N2S2

> <Molecular_Weight>
370.585

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
20

> <PosIonizable_1_fit>
0.751785

> <RelativeEnergy>
4.57837

> <activityclass>
Antipsychotic

> <cas_rn>
50-52-2

$$$$
sulfonamide5HT2c_18
  SciTegic09262222253D

 54 57  0  0  0  0            999 V2000
   -0.0003    1.9273   -2.7776 C   0  0
    1.3213    1.4651   -2.6336 C   0  0
    1.5784    0.1603   -1.9558 C   0  0
    2.3795    2.2546   -3.1371 C   0  0
    2.1181    3.5061   -3.7249 C   0  0
    0.7943    3.9718   -3.8483 C   0  0
   -0.2622    3.1411   -3.4218 C   0  0
    0.4627    5.5672   -4.4761 S   0  0
    0.1263    6.5382   -3.1904 N   0  0
   -0.8131    6.2131   -2.2745 C   0  0
   -0.6829    5.5165   -5.3686 O   0  0
   -0.5584    6.3894   -0.8876 C   0  0
   -1.4316    5.8254    0.0715 C   0  0
   -2.5640    5.0816   -0.3443 C   0  0
   -2.9029    5.0365   -1.7182 C   0  0
   -2.0528    5.6472   -2.6670 C   0  0
    1.6564    6.0898   -5.1202 O   0  0
   -4.1369    2.2606   -0.6764 N   0  0
   -3.2715    2.7938    0.4007 C   0  0
   -3.3777    4.3225    0.6328 C   0  0
   -4.1187    4.3145   -2.1600 C   0  0
   -3.9492    2.7857   -2.0415 C   0  0
   -4.1316    0.7925   -0.6693 C   0  0
    0.7699   -0.9703   -2.0084 C   0  0
    1.3470   -1.9164   -1.2044 N   0  0
    2.4751   -1.4318   -0.7048 O   0  0
    2.6524   -0.1515   -1.1380 C   0  0
    3.8434    0.6899   -0.7197 C   0  0
   -0.5263   -1.2284   -2.7626 C   0  0
   -0.8324    1.3529   -2.3978 H   0  0
    3.3997    1.9098   -3.0745 H   0  0
    2.9393    4.1111   -4.0780 H   0  0
   -1.2861    3.4255   -3.5847 H   0  0
    0.6665    7.3715   -3.0712 H   0  0
    0.3159    6.9346   -0.5516 H   0  0
   -1.2168    5.9535    1.1230 H   0  0
   -2.3577    5.6446   -3.7034 H   0  0
   -3.5584    2.3107    1.3368 H   0  0
   -2.2363    2.4941    0.2221 H   0  0
   -3.0336    4.5426    1.6478 H   0  0
   -4.4185    4.6526    0.6016 H   0  0
   -4.9918    4.6579   -1.6015 H   0  0
   -4.3340    4.5607   -3.2012 H   0  0
   -2.9847    2.4590   -2.4359 H   0  0
   -4.7057    2.3314   -2.6858 H   0  0
   -4.8720    0.4073   -1.3745 H   0  0
   -3.1468    0.4113   -0.9526 H   0  0
   -4.3840    0.4126    0.3235 H   0  0
    4.3155    0.2650    0.1653 H   0  0
    4.5837    0.7294   -1.5167 H   0  0
    3.5295    1.7048   -0.4787 H   0  0
   -1.3828   -0.9903   -2.1290 H   0  0
   -0.5778   -0.6305   -3.6722 H   0  0
   -0.5990   -2.2769   -3.0533 H   0  0
  1  2  2  0
  1  7  1  0
  1 30  1  0
  2  3  1  0
  2  4  1  0
  3 24  1  0
  3 27  2  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  6  7  2  0
  6  8  1  0
  7 33  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 34  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 35  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 29 54  1  0
M  END
> <Name>
sulfonamide5HT2c_18

> <AbsoluteEnergy>
56.0833

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)c4c(C)onc4C)cc2CC1

> <ConfNumber>
57

> <FitValue>
2.61022

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
25

> <HBA_6_fit>
0.783159

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
28

> <HYDROPHOBIC_3_fit>
0.419096

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
14

> <HYDROPHOBIC_4_fit>
0.518034

> <MapNumber>
1

> <MappedAtoms>
18,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
28,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
14,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
25,1.094,-2.164,-1.373,1.7,HBA_6.11
25,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
18

> <PosIonizable_1_fit>
0.889929

> <RelativeEnergy>
9.22226

> <pKi-5HT2c>
6.4

$$$$
(p-2-Diethylaminoethoxyphenyl)-1-phenyl-2-p-anisylethanol
  SciTegic09262222253D

 64 66  0  0  1  0            999 V2000
    2.0844   -3.5612   -0.0133 C   0  0  2  0  0  0
    1.0197   -2.4697   -0.1258 C   0  0
    1.4226   -4.9269    0.1839 C   0  0
    3.1180   -3.2971    1.1449 C   0  0
    2.8671   -3.4842   -1.2151 O   0  0
    1.0126   -1.3463    0.7314 C   0  0
    0.0137   -2.5486   -1.1197 C   0  0
    0.6023   -5.1419    1.3171 C   0  0
    1.6012   -6.0017   -0.7224 C   0  0
    4.3117   -4.2125    1.1903 C   0  0
    0.1188   -0.2877    0.5225 C   0  0
   -0.8877   -1.4909   -1.3215 C   0  0
   -0.0141   -6.3844    1.5398 C   0  0
    0.9814   -7.2423   -0.5012 C   0  0
    4.2622   -5.4373    1.8815 C   0  0
    5.5013   -3.8401    0.5346 C   0  0
   -0.8047   -0.3256   -0.5419 C   0  0
    0.1744   -7.4346    0.6300 C   0  0
    5.3868   -6.2779    1.9104 C   0  0
    6.6229   -4.6807    0.5644 C   0  0
   -1.5826    0.7066   -0.8519 O   0  0
    6.5777   -5.9135    1.2548 C   0  0
   -1.1661    2.0572   -0.5965 C   0  0
    7.6052   -6.7531    1.3205 O   0  0
    0.0499    2.4248   -1.4859 C   0  0
    8.8586   -6.4770    0.6867 C   0  0
    0.9071    3.4874   -0.9263 N   0  0
    0.1966    4.7459   -0.6409 C   0  0
    1.7588    3.0552    0.1989 C   0  0
   -0.4666    5.3483   -1.8879 C   0  0
    2.8324    2.0366   -0.2210 C   0  0
    2.6231   -3.3266    2.1179 H   0  0
    3.5106   -2.2809    1.0682 H   0  0
    2.3220   -3.6570   -2.0012 H   0  0
    1.6931   -1.2554    1.5640 H   0  0
   -0.0646   -3.4251   -1.7459 H   0  0
    0.4429   -4.3451    2.0291 H   0  0
    2.2165   -5.8984   -1.6031 H   0  0
    0.1642    0.5545    1.1949 H   0  0
   -1.6406   -1.5708   -2.0927 H   0  0
   -0.6347   -6.5306    2.4117 H   0  0
    1.1269   -8.0504   -1.2038 H   0  0
    3.3599   -5.7379    2.3928 H   0  0
    5.5559   -2.9027    0.0009 H   0  0
   -0.2996   -8.3896    0.7997 H   0  0
    5.3343   -7.2169    2.4427 H   0  0
    7.5181   -4.3634    0.0499 H   0  0
   -0.9802    2.1907    0.4688 H   0  0
   -2.0028    2.7138   -0.8343 H   0  0
   -0.3121    2.7332   -2.4666 H   0  0
    0.6643    1.5524   -1.6971 H   0  0
    8.7228   -6.3810   -0.3922 H   0  0
    9.5386   -7.3057    0.8809 H   0  0
    9.2950   -5.5636    1.0954 H   0  0
    0.9070    5.4777   -0.2551 H   0  0
   -0.5424    4.5876    0.1443 H   0  0
    1.1451    2.6644    1.0093 H   0  0
    2.2821    3.9218    0.6040 H   0  0
   -1.2884    4.7296   -2.2500 H   0  0
    0.2508    5.4710   -2.6999 H   0  0
   -0.8807    6.3309   -1.6617 H   0  0
    3.4342    2.4161   -1.0464 H   0  0
    2.4052    1.0822   -0.5274 H   0  0
    3.5068    1.8312    0.6100 H   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  2  0
  2  7  1  0
  3  8  2  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
 10 15  2  0
 10 16  1  0
 11 17  2  0
 13 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 19 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 28 30  1  0
 29 31  1  0
 12 17  1  0
 14 18  1  0
 20 22  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
M  END
> <Name>
(p-2-Diethylaminoethoxyphenyl)-1-phenyl-2-p-anisylethanol

> <AbsoluteEnergy>
57.4021

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)[C@@](O)(Cc2ccc(OC)cc2)c3ccccc3

> <ConfNumber>
48

> <FitValue>
2.57764

> <HBA_5>
1

> <HBA_5_atom>
21

> <HBA_5_fit>
0.145071

> <HBA_6>
1

> <HBA_6_atom>
5

> <HBA_6_fit>
-0.259924

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
22

> <HYDROPHOBAromatic_2_fit>
0.87865

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
31

> <HYDROPHOBIC_3_fit>
0.911697

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
30

> <HYDROPHOBIC_4_fit>
0.902146

> <MapNumber>
1

> <MappedAtoms>
22,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
31,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
30,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
21,-2.029,1.555,-2.099,1.7,HBA_5.11
21,-2.86,-1.28,-2.7,2.3,HBA_5.21
5,1.094,-2.164,-1.373,1.7,HBA_6.11
5,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C27H33NO3

> <Molecular_Weight>
419.568

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
4.86014

> <activityclass>
EstrogenAntagonist

> <cas_rn>
67-98-1

> <nsc>
19857

$$$$
Nafoxidine Hydrochloride
  SciTegic09262222253D

 63 67  0  0  0  0            999 V2000
    0.3592    1.5710   -1.6220 C   0  0
    1.0171    0.2140   -1.5052 C   0  0
    1.0792    2.6956   -1.3246 C   0  0
   -1.0923    1.6374   -2.0607 C   0  0
    2.2527    0.0886   -0.8107 C   0  0
    0.4253   -0.9499   -2.0716 C   0  0
    0.4973    4.0941   -1.2165 C   0  0
    2.5729    2.5470   -1.0722 C   0  0
   -1.4980    2.4808   -3.1150 C   0  0
   -2.0587    0.8497   -1.4048 C   0  0
    2.9032    1.2933   -0.2504 C   0  0
    2.8490   -1.1853   -0.6440 C   0  0
    1.0221   -2.2156   -1.8957 C   0  0
   -0.7309    4.3343   -0.5596 C   0  0
    1.1982    5.1854   -1.7714 C   0  0
   -2.8563    2.5751   -3.4632 C   0  0
   -3.4053    0.9236   -1.7759 C   0  0
    2.2306   -2.3484   -1.1759 C   0  0
   -1.2471    5.6371   -0.4672 C   0  0
    0.6825    6.4895   -1.6755 C   0  0
   -3.8289    1.8279   -2.7733 C   0  0
    2.7319   -3.5934   -1.0311 O   0  0
   -0.5404    6.7151   -1.0249 C   0  0
   -5.1070    2.0168   -3.0836 O   0  0
    3.9584   -3.8397   -0.3394 C   0  0
   -6.1762    1.7480   -2.1603 C   0  0
   -6.1885    2.7654   -0.9975 C   0  0
   -5.1263    2.5062   -0.0161 N   0  0
   -4.6227    3.6567    0.7109 C   0  0
   -5.3969    1.5039    0.9963 C   0  0
   -3.8208    3.0864    1.8829 C   0  0
   -4.2078    1.6021    1.9427 C   0  0
   -0.4863   -0.9063   -2.6461 H   0  0
    2.9676    3.4173   -0.5463 H   0  0
    3.0890    2.5115   -2.0326 H   0  0
   -0.7709    3.0640   -3.6611 H   0  0
   -1.7738    0.1796   -0.6058 H   0  0
    2.5632    1.4232    0.7777 H   0  0
    3.9867    1.1631   -0.2079 H   0  0
    3.7813   -1.2595   -0.1046 H   0  0
    0.5491   -3.0904   -2.3169 H   0  0
   -1.2888    3.5240   -0.1152 H   0  0
    2.1406    5.0294   -2.2763 H   0  0
   -3.1556    3.2346   -4.2651 H   0  0
   -4.1073    0.2778   -1.2730 H   0  0
   -2.1880    5.8110    0.0337 H   0  0
    1.2284    7.3174   -2.1032 H   0  0
   -0.9383    7.7166   -0.9535 H   0  0
    3.8794   -3.5080    0.6974 H   0  0
    4.7813   -3.3244   -0.8381 H   0  0
    4.1589   -4.9103   -0.3493 H   0  0
   -6.1499    0.7104   -1.8253 H   0  0
   -7.1052    1.8561   -2.7210 H   0  0
   -6.0743    3.7712   -1.4051 H   0  0
   -7.1560    2.7473   -0.4943 H   0  0
   -4.0241    4.2798    0.0631 H   0  0
   -5.4515    4.2469    1.0773 H   0  0
   -5.4983    0.5220    0.5581 H   0  0
   -6.3160    1.7424    1.5139 H   0  0
   -2.7584    3.1939    1.7242 H   0  0
   -4.0684    3.5981    2.8014 H   0  0
   -3.3924    0.9914    1.5802 H   0  0
   -4.4509    1.2743    2.9430 H   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  7 15  1  0
  9 16  1  0
 10 17  2  0
 12 18  2  0
 14 19  1  0
 15 20  2  0
 16 21  2  0
 18 22  1  0
 19 23  2  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 29 31  1  0
 30 32  1  0
  8 11  1  0
 13 18  1  0
 17 21  1  0
 20 23  1  0
 31 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
M  END
> <Name>
Nafoxidine Hydrochloride

> <AbsoluteEnergy>
70.7468

> <Canonical_Smiles>
COc1ccc2C(=C(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4

> <ConfNumber>
13

> <FitValue>
2.46189

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
22

> <HBA_6_fit>
0.072076

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
11

> <HYDROPHOBIC_3_fit>
0.881664

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
19

> <HYDROPHOBIC_4_fit>
0.844451

> <MapNumber>
1

> <MappedAtoms>
28,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
11,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
19,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
22,1.094,-2.164,-1.373,1.7,HBA_6.11
22,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C29H31NO2

> <Molecular_Weight>
425.574

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
28

> <PosIonizable_1_fit>
0.663698

> <RelativeEnergy>
2.52959

> <activityclass>
EstrogenAntagonist

> <cas_rn>
1847-63-8

> <nsc>
70735

$$$$
sulfonamide5HT2c_16
  SciTegic09262222253D

 49 52  0  0  0  0            999 V2000
    0.3793   -0.2783   -0.7752 C   0  0
    0.2952   -1.9895   -0.6473 S   0  0
   -1.2142   -2.5009   -1.0289 N   0  0
   -2.3433   -1.8102   -0.7348 C   0  0
    0.5688   -2.3810    0.7252 O   0  0
   -3.5475   -2.0735   -1.4411 C   0  0
   -4.6924   -1.2682   -1.2433 C   0  0
   -4.6574   -0.1829   -0.3318 C   0  0
   -3.4923    0.0370    0.4437 C   0  0
   -2.3606   -0.7952    0.2607 C   0  0
    1.2192   -2.5676   -1.6076 O   0  0
   -4.8039    2.9934    0.3541 N   0  0
   -5.4974    2.1712   -0.6593 C   0  0
   -5.8182    0.7314   -0.1973 C   0  0
   -3.4476    1.1464    1.4278 C   0  0
   -3.4606    2.5307    0.7503 C   0  0
   -4.7572    4.4010   -0.0586 C   0  0
    1.2542    0.4710    0.0292 C   0  0
    1.0600    1.8602   -0.1409 C   0  0
    0.0388    2.1210   -1.0792 C   0  0
   -0.5533    0.7034   -1.7996 S   0  0
   -0.4063    3.5237   -1.3178 C   0  0
   -1.1770    3.7885   -2.4662 C   0  0
   -1.6674    5.0799   -2.7166 C   0  0
   -1.3846    6.1255   -1.8194 C   0  0
   -0.5980    5.8746   -0.6812 C   0  0
   -0.1106    4.5818   -0.4315 C   0  0
   -1.9999    7.6972   -2.1136 Cl  0  0
   -1.2920   -3.4010   -1.4623 H   0  0
   -3.6030   -2.8877   -2.1508 H   0  0
   -5.5933   -1.4827   -1.8004 H   0  0
   -1.4994   -0.6306    0.8921 H   0  0
   -6.4487    2.6521   -0.8924 H   0  0
   -4.9273    2.1728   -1.5910 H   0  0
   -6.6512    0.3577   -0.7961 H   0  0
   -6.1821    0.7263    0.8316 H   0  0
   -4.2702    1.0539    2.1383 H   0  0
   -2.5409    1.0673    2.0300 H   0  0
   -2.7935    2.5529   -0.1129 H   0  0
   -3.0477    3.2431    1.4657 H   0  0
   -4.3207    5.0173    0.7293 H   0  0
   -4.1592    4.5162   -0.9635 H   0  0
   -5.7634    4.7749   -0.2562 H   0  0
    1.9777    0.0415    0.7087 H   0  0
    1.6396    2.5898    0.4071 H   0  0
   -1.4028    2.9961   -3.1646 H   0  0
   -2.2625    5.2564   -3.6004 H   0  0
   -0.3640    6.6710    0.0112 H   0  0
    0.4865    4.4203    0.4532 H   0  0
  1  2  1  0
  1 18  2  0
  1 21  1  0
  2  3  1  0
  2  5  2  0
  2 11  2  0
  3  4  1  0
  3 29  1  0
  4  6  2  0
  4 10  1  0
  6  7  1  0
  6 30  1  0
  7  8  2  0
  7 31  1  0
  8  9  1  0
  8 14  1  0
  9 10  2  0
  9 15  1  0
 10 32  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 16  1  0
 15 37  1  0
 15 38  1  0
 16 12  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 19  1  0
 18 44  1  0
 19 20  2  0
 19 45  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 23 46  1  0
 24 25  2  0
 24 47  1  0
 25 26  1  0
 25 28  1  0
 26 27  2  0
 26 48  1  0
 27 49  1  0
M  END
> <Name>
sulfonamide5HT2c_16

> <AbsoluteEnergy>
39.6178

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(s3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
13

> <FitValue>
2.31947

> <HBA_5>
1

> <HBA_5_atom>
21

> <HBA_5_fit>
0.112211

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.895978

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
0

> <HYDROPHOBIC_3_atom>
.

> <HYDROPHOBIC_3_fit>
0

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
23

> <HYDROPHOBIC_4_fit>
0.788666

> <MapNumber>
1

> <MappedAtoms>
12,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
23,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
21,-2.029,1.555,-2.099,1.7,HBA_5.11
21,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Pharmprint>
'100111'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
12

> <PosIonizable_1_fit>
0.522617

> <RelativeEnergy>
1.43863

> <pKi-5HT2c>
6.9

$$$$
sulfonamide5HT2c_08
  SciTegic09262222253D

 48 50  0  0  0  0            999 V2000
    0.6437    2.9167   -4.3304 C   0  0
   -0.4854    3.7585   -4.2782 C   0  0
   -0.4793    5.0696   -5.0027 C   0  0
   -0.8595    6.2847   -4.1253 C   0  0
   -1.6137    3.3569   -3.5347 C   0  0
   -1.5794    2.1740   -2.7786 C   0  0
   -0.4238    1.3723   -2.7797 C   0  0
    0.6701    1.7239   -3.5919 C   0  0
    0.0558    6.5511   -2.9134 C   0  0
   -0.3697    5.8338   -1.6230 C   0  0
   -0.3221   -0.0190   -1.7476 S   0  0
    0.5388    0.3047   -0.3837 N   0  0
    1.6410    1.0889   -0.3040 C   0  0
    0.3781   -1.0768   -2.4571 O   0  0
    2.8537    0.5340    0.1913 C   0  0
    4.0452    1.2947    0.2204 C   0  0
    4.0470    2.6316   -0.2477 C   0  0
    2.8321    3.2164   -0.6970 C   0  0
    1.6390    2.4560   -0.6955 C   0  0
   -1.6597   -0.4069   -1.3315 O   0  0
    2.7915    4.6225   -1.1729 C   0  0
    4.0954    5.1600   -1.5596 N   0  0
    5.0997    4.9290   -0.5158 C   0  0
    5.3100    3.4157   -0.2844 C   0  0
    1.4986    3.1858   -4.9331 H   0  0
    0.5013    5.2540   -5.4459 H   0  0
   -1.1752    5.0009   -5.8409 H   0  0
   -1.8993    6.2193   -3.8008 H   0  0
   -0.8233    7.1634   -4.7697 H   0  0
   -2.5099    3.9612   -3.5327 H   0  0
   -2.4413    1.8891   -2.1934 H   0  0
    1.5371    1.0820   -3.6403 H   0  0
    1.0931    6.3210   -3.1628 H   0  0
    0.0353    7.6217   -2.7070 H   0  0
   -1.4174    6.0272   -1.3921 H   0  0
    0.2230    6.1829   -0.7769 H   0  0
   -0.2315    4.7597   -1.6920 H   0  0
    0.3120   -0.2438    0.4228 H   0  0
    2.8838   -0.4863    0.5484 H   0  0
    4.9559    0.8491    0.5951 H   0  0
    0.7231    2.9358   -1.0001 H   0  0
    2.3625    5.2458   -0.3873 H   0  0
    2.1300    4.6906   -2.0363 H   0  0
    4.0046    6.1729   -1.7271 H   0  0
    4.7777    5.4131    0.4072 H   0  0
    6.0395    5.3986   -0.8054 H   0  0
    5.8680    3.2653    0.6412 H   0  0
    5.9284    3.0139   -1.0889 H   0  0
  1  2  2  0
  1  8  1  0
  1 25  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3 26  1  0
  3 27  1  0
  4  9  1  0
  4 28  1  0
  4 29  1  0
  5  6  2  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  7  8  2  0
  7 11  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 12  1  0
 11 14  2  0
 11 20  2  0
 12 13  1  0
 12 38  1  0
 13 15  2  0
 13 19  1  0
 15 16  1  0
 15 39  1  0
 16 17  2  0
 16 40  1  0
 17 18  1  0
 17 24  1  0
 18 19  2  0
 18 21  1  0
 19 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 24  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
M  END
> <Name>
sulfonamide5HT2c_08

> <AbsoluteEnergy>
41.981

> <Canonical_Smiles>
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc3CCNCc3c2

> <ConfNumber>
49

> <FitValue>
2.16195

> <HBA_5>
1

> <HBA_5_atom>
20

> <HBA_5_fit>
0.0986987

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
0.251809

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
9

> <HYDROPHOBIC_3_fit>
0.875217

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
19

> <HYDROPHOBIC_4_fit>
0.936222

> <MapNumber>
1

> <MappedAtoms>
9,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
19,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
20,-2.029,1.555,-2.099,1.7,HBA_5.11
20,-2.86,-1.28,-2.7,2.3,HBA_5.21
14,1.094,-2.164,-1.373,1.7,HBA_6.11
14,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.45881

> <pKi-5HT2c>
7.5

$$$$
FLURAZEPAM
  SciTegic09262222253D

 50 52  0  0  0  0            999 V2000
    2.6395    2.8594    0.5118 C   0  0
    3.6309    2.0340   -0.0497 C   0  0
    3.2780    0.7652   -0.5519 C   0  0
    1.2980    2.4312    0.5305 C   0  0
    1.9291    0.3097   -0.5256 C   0  0
    0.8924    1.1779   -0.0202 C   0  0
   -0.4521    0.8731   -0.0214 N   0  0
    1.6540   -1.0934   -1.0184 C   0  0
   -1.0727    0.1303   -1.0238 C   0  0
    0.6540   -1.3854   -1.7750 N   0  0
   -0.3125   -0.3821   -2.2188 C   0  0
    2.6013   -2.1926   -0.5757 C   0  0
    3.0188   -2.2039    0.7724 C   0  0
    3.8932   -3.1902    1.2469 C   0  0
    4.3606   -4.1873    0.3779 C   0  0
    3.9543   -4.1945   -0.9649 C   0  0
    3.0796   -3.2024   -1.4480 C   0  0
   -1.3478    1.3756    1.0726 C   0  0
   -2.2573   -0.1123   -0.9605 O   0  0
    5.2542    2.5728   -0.1200 Cl  0  0
   -2.0561    2.7270    0.7780 C   0  0
   -2.6344    2.8854   -0.5820 N   0  0
   -3.8435    3.7520   -0.5270 C   0  0
   -4.6808    3.7742   -1.8169 C   0  0
   -1.6947    3.2670   -1.6706 C   0  0
   -0.9205    4.5680   -1.4183 C   0  0
    2.7276   -3.2373   -2.7327 F   0  0
    2.8955    3.8238    0.9293 H   0  0
    4.0491    0.1302   -0.9645 H   0  0
    0.5961    3.1103    0.9829 H   0  0
    0.1862    0.4325   -2.7466 H   0  0
   -0.9962   -0.8498   -2.9269 H   0  0
    2.6697   -1.4508    1.4663 H   0  0
    4.2066   -3.1855    2.2815 H   0  0
    5.0340   -4.9484    0.7432 H   0  0
    4.3178   -4.9678   -1.6251 H   0  0
   -0.7917    1.4538    2.0078 H   0  0
   -2.1041    0.6190    1.2874 H   0  0
   -1.4356    3.5857    1.0159 H   0  0
   -2.8576    2.7785    1.5174 H   0  0
   -3.5546    4.7668   -0.2513 H   0  0
   -4.4984    3.3947    0.2686 H   0  0
   -5.6421    4.2586   -1.6409 H   0  0
   -4.8829    2.7657   -2.1769 H   0  0
   -4.1844    4.3292   -2.6132 H   0  0
   -2.2378    3.3453   -2.6111 H   0  0
   -0.9682    2.4881   -1.8567 H   0  0
   -0.2703    4.5087   -0.5486 H   0  0
   -1.5947    5.4131   -1.2783 H   0  0
   -0.2858    4.7993   -2.2737 H   0  0
 12 13  2  0
  3  5  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  5  8  1  0
 16 17  2  0
 17 12  1  0
  6  4  2  0
  7 18  1  0
  7  9  1  0
  9 19  2  0
  4  1  1  0
  2 20  1  0
  8 10  2  0
 18 21  1  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
 10 11  1  0
 23 24  1  0
  2  3  1  0
 22 25  1  0
  8 12  1  0
 25 26  1  0
  5  6  1  0
 17 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END
> <Name>
FLURAZEPAM

> <AbsoluteEnergy>
61.6846

> <Canonical_Smiles>
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13

> <ConfNumber>
30

> <FitValue>
2.13304

> <HBA_5>
1

> <HBA_5_atom>
19

> <HBA_5_fit>
0.202049

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.685286

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
2

> <HYDROPHOBIC_3_fit>
0.810733

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
26

> <HYDROPHOBIC_4_fit>
0.610618

> <LogP>
3.54

> <MapNumber>
1

> <MappedAtoms>
23,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
2,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
26,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
19,-2.029,1.555,-2.099,1.7,HBA_5.11
19,-2.86,-1.28,-2.7,2.3,HBA_5.21
10,1.094,-2.164,-1.373,1.7,HBA_6.11
10,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C21H23N3OFCl

> <Molecular_Weight>
387.887

> <Pharmprint>
'101111'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
23

> <PosIonizable_1_fit>
-0.175645

> <RelativeEnergy>
8.20533

> <activityclass>
Benzodiazepine

> <cas_rn>
17617-23-1

$$$$
sulfonamide5HT2c_07
  SciTegic09262222253D

 48 50  0  0  0  0            999 V2000
    2.1211    0.4782    1.2984 C   0  0
    2.5482    1.0695    0.0924 C   0  0
    3.1899    2.4245    0.1010 C   0  0
    2.1763    3.5837    0.0282 C   0  0
    2.3666    0.3758   -1.1198 C   0  0
    1.7510   -0.8869   -1.1292 C   0  0
    1.3074   -1.4665    0.0738 C   0  0
    1.5101   -0.7865    1.2901 C   0  0
    1.4342    3.6848   -1.3161 C   0  0
    0.5399    4.9269   -1.4029 C   0  0
    0.5229   -3.0210    0.0443 S   0  0
   -0.7447   -3.0311    1.0824 N   0  0
   -1.7620   -2.1323    1.0870 C   0  0
    0.0122   -3.2989   -1.2882 O   0  0
   -2.7438   -2.1728    2.1100 C   0  0
   -3.7665   -1.1992    2.1586 C   0  0
   -3.8358   -0.1642    1.1909 C   0  0
   -2.9084   -0.1476    0.1396 C   0  0
   -1.8872   -1.1268    0.0925 C   0  0
   -3.1948    0.9968   -0.7929 C   0  0
   -4.1418    1.8178   -0.0061 N   0  0
   -4.7793    1.0010    1.0613 C   0  0
    1.4772   -4.0135    0.5077 O   0  0
   -5.0440    2.7067   -0.7318 C   0  0
    2.2616    0.9961    2.2360 H   0  0
    3.9003    2.5052   -0.7240 H   0  0
    3.7878    2.5299    1.0068 H   0  0
    2.7159    4.5165    0.1964 H   0  0
    1.4556    3.5066    0.8443 H   0  0
    2.6994    0.8126   -2.0505 H   0  0
    1.6184   -1.4095   -2.0643 H   0  0
    1.1924   -1.2337    2.2208 H   0  0
    0.8211    2.7969   -1.4707 H   0  0
    2.1578    3.7080   -2.1330 H   0  0
    1.1255    5.8406   -1.2948 H   0  0
   -0.2198    4.9185   -0.6198 H   0  0
    0.0260    4.9702   -2.3644 H   0  0
   -0.7653   -3.7843    1.7430 H   0  0
   -2.7215   -2.9409    2.8702 H   0  0
   -4.5022   -1.2387    2.9474 H   0  0
   -1.2018   -1.0726   -0.7395 H   0  0
   -3.6625    0.6315   -1.6966 H   0  0
   -2.3091    1.5641   -1.0397 H   0  0
   -4.8668    1.5683    1.9770 H   0  0
   -5.7541    0.6522    0.7497 H   0  0
   -5.5934    3.3395   -0.0337 H   0  0
   -5.7561    2.1276   -1.3187 H   0  0
   -4.4756    3.3491   -1.4050 H   0  0
  1  2  2  0
  1  8  1  0
  1 25  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3 26  1  0
  3 27  1  0
  4  9  1  0
  4 28  1  0
  4 29  1  0
  5  6  2  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  7  8  2  0
  7 11  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 12  1  0
 11 14  2  0
 11 23  2  0
 12 13  1  0
 12 38  1  0
 13 15  2  0
 13 19  1  0
 15 16  1  0
 15 39  1  0
 16 17  2  0
 16 40  1  0
 17 18  1  0
 17 22  1  0
 18 19  2  0
 18 20  1  0
 19 41  1  0
 20 21  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 24  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
M  END
> <Name>
sulfonamide5HT2c_07

> <AbsoluteEnergy>
54.0378

> <Canonical_Smiles>
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc3CN(C)Cc3c2

> <ConfNumber>
4

> <FitValue>
2.0805

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
0.461444

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
3

> <HYDROPHOBIC_3_fit>
0.0545018

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
10

> <HYDROPHOBIC_4_fit>
0.601142

> <MapNumber>
1

> <MappedAtoms>
21,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
3,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
10,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
14,1.094,-2.164,-1.373,1.7,HBA_6.11
14,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
21

> <PosIonizable_1_fit>
0.963416

> <RelativeEnergy>
0.700569

> <pKi-5HT2c>
8

$$$$
Aminazin monohydrochloride
  SciTegic09262222253D

 40 42  0  0  0  0            999 V2000
   -1.2343    5.6572   -2.8241 C   0  0
   -0.9509    6.2843   -1.5833 C   0  0
   -0.5126    5.5167   -0.4715 C   0  0
   -1.0446    4.2639   -2.9785 C   0  0
   -0.5598    3.5419   -1.8704 C   0  0
   -0.3337    4.1100   -0.5913 C   0  0
    0.0098    3.3311    0.4843 N   0  0
   -0.1977    1.9039   -2.0579 S   0  0
    0.9894    1.5827   -0.8936 C   0  0
    1.0080    2.4087    0.2614 C   0  0
    2.0985    2.2193    1.1664 C   0  0
    3.0961    1.2294    0.9103 C   0  0
    2.9736    0.3775   -0.2205 C   0  0
    1.9075    0.5438   -1.1348 C   0  0
    4.4743    1.0455    1.9404 Cl  0  0
   -0.7127    3.4522    1.7894 C   0  0
   -2.2652    3.4262    1.6368 C   0  0
   -2.8455    2.1508    0.9669 C   0  0
   -4.3124    2.1890    0.7114 N   0  0
   -5.0905    2.2917    1.9523 C   0  0
   -4.7342    1.0332   -0.0914 C   0  0
   -1.5944    6.2464   -3.6552 H   0  0
   -1.0731    7.3536   -1.4820 H   0  0
   -0.3223    6.0172    0.4668 H   0  0
   -1.2559    3.7739   -3.9177 H   0  0
    2.1737    2.8331    2.0525 H   0  0
    3.6982   -0.4043   -0.3999 H   0  0
    1.8110   -0.0995   -1.9977 H   0  0
   -0.4130    2.6426    2.4585 H   0  0
   -0.4034    4.3767    2.2785 H   0  0
   -2.6894    3.5323    2.6351 H   0  0
   -2.5966    4.3063    1.0851 H   0  0
   -2.3392    1.9984    0.0147 H   0  0
   -2.6058    1.2790    1.5777 H   0  0
   -4.8915    1.4404    2.6050 H   0  0
   -4.8479    3.2102    2.4849 H   0  0
   -6.1568    2.3150    1.7270 H   0  0
   -4.1913    1.0076   -1.0367 H   0  0
   -4.5480    0.1021    0.4453 H   0  0
   -5.7990    1.0989   -0.3193 H   0  0
  9 10  2  0
  5  6  2  0
 10 11  1  0
 11 12  2  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
 14  9  1  0
  1  2  1  0
 12 15  1  0
  5  8  1  0
  7 16  1  0
  6  7  1  0
 16 17  1  0
  7 10  1  0
 17 18  1  0
  9  8  1  0
 18 19  1  0
  5  4  1  0
 19 20  1  0
  4  1  2  0
 19 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
M  END
> <Name>
Aminazin monohydrochloride

> <AbsoluteEnergy>
55.009

> <Canonical_Smiles>
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13

> <ConfNumber>
28

> <FitValue>
2.08007

> <HBA_5>
1

> <HBA_5_atom>
8

> <HBA_5_fit>
-0.12049

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
3

> <HYDROPHOBIC_3_fit>
0.725545

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
9

> <HYDROPHOBIC_4_fit>
0.735545

> <LogP>
5.19

> <MapNumber>
1

> <MappedAtoms>
19,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
3,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
9,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
8,-2.029,1.555,-2.099,1.7,HBA_5.11
8,-2.86,-1.28,-2.7,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C17H19N2SCl

> <Molecular_Weight>
318.872

> <Pharmprint>
'101110'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
19

> <PosIonizable_1_fit>
0.739475

> <RelativeEnergy>
7.91635

> <activityclass>
Antipsychotic

> <cas_rn>
69-09-0

> <nsc>
17479

$$$$
Acrichine
  SciTegic09262222253D

 58 60  0  0  1  0            999 V2000
    0.6910    3.3719   -1.6218 N   0  0
   -0.4235    4.1765   -1.0152 C   0  0  3  0  0  0
    0.8396    2.0204   -1.4936 C   0  0
   -0.7417    3.8099    0.4635 C   0  0
   -0.0689    5.6732   -1.1123 C   0  0
   -0.1756    1.0847   -1.9143 C   0  0
    2.0472    1.4817   -0.9125 C   0  0
   -1.6911    2.6154    0.6977 C   0  0
   -0.0174   -0.3092   -1.6155 C   0  0
   -1.3446    1.4962   -2.6215 C   0  0
    2.1623    0.0669   -0.6997 C   0  0
    3.1446    2.3149   -0.5320 C   0  0
   -3.1294    2.8230    0.1725 C   0  0
    1.1331   -0.7803   -1.0312 N   0  0
   -1.0577   -1.2199   -1.9232 C   0  0
   -2.3878    0.5803   -2.9191 C   0  0
    3.3461   -0.4744   -0.1351 C   0  0
    4.3182    1.7629    0.0270 C   0  0
   -3.8693    1.5613   -0.0349 N   0  0
   -2.2389   -0.7735   -2.5524 C   0  0
   -3.5370    0.9372   -3.5327 O   0  0
    4.4229    0.3682    0.2238 C   0  0
   -5.2066    1.8072   -0.6100 C   0  0
   -3.8620    0.6377    1.1171 C   0  0
   -3.7635    2.2681   -4.0055 C   0  0
    5.8530   -0.2985    0.8964 Cl  0  0
   -5.9065    0.5302   -1.0990 C   0  0
   -4.5997    1.1901    2.3468 C   0  0
    1.4135    3.8720   -2.1016 H   0  0
   -1.3167    4.0650   -1.6194 H   0  0
    0.1884    3.6478    1.0105 H   0  0
   -1.2053    4.6706    0.9467 H   0  0
    0.8230    5.9117   -0.5323 H   0  0
    0.1115    5.9772   -2.1448 H   0  0
   -0.8835    6.2917   -0.7342 H   0  0
   -1.2581    1.7057    0.2967 H   0  0
   -1.7458    2.4364    1.7729 H   0  0
   -1.4597    2.5157   -2.9465 H   0  0
    3.1151    3.3876   -0.6571 H   0  0
   -3.6797    3.4650    0.8612 H   0  0
   -3.1040    3.3554   -0.7759 H   0  0
   -0.9635   -2.2698   -1.6801 H   0  0
    3.4307   -1.5420    0.0229 H   0  0
    5.1320    2.4193    0.3001 H   0  0
   -3.0316   -1.4774   -2.7591 H   0  0
   -5.8341    2.3286    0.1133 H   0  0
   -5.1084    2.4794   -1.4624 H   0  0
   -4.2992   -0.3161    0.8247 H   0  0
   -2.8337    0.4011    1.3876 H   0  0
   -3.0291    2.5227   -4.7713 H   0  0
   -4.7594    2.3197   -4.4430 H   0  0
   -3.7067    2.9796   -3.1817 H   0  0
   -5.2665   -0.0441   -1.7704 H   0  0
   -6.1954   -0.1160   -0.2699 H   0  0
   -6.8170    0.7795   -1.6441 H   0  0
   -4.1660    2.1293    2.6902 H   0  0
   -5.6569    1.3587    2.1409 H   0  0
   -4.5404    0.4817    3.1743 H   0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  2  0
  3  7  1  0
  4  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  1  0
  7 12  2  0
  8 13  1  0
  9 14  2  0
  9 15  1  0
 10 16  2  0
 11 17  2  0
 11 14  1  0
 12 18  1  0
 13 19  1  0
 15 20  2  0
 16 21  1  0
 16 20  1  0
 17 22  1  0
 18 22  2  0
 19 23  1  0
 19 24  1  0
 21 25  1  0
 22 26  1  0
 23 27  1  0
 24 28  1  0
  1 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END
> <Name>
Acrichine

> <AbsoluteEnergy>
53.3382

> <Canonical_Smiles>
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13

> <ConfNumber>
13

> <FitValue>
2.07311

> <HBA_5>
1

> <HBA_5_atom>
21

> <HBA_5_fit>
-0.709328

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
0.226421

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
20

> <HYDROPHOBIC_3_fit>
0.777279

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
23

> <HYDROPHOBIC_4_fit>
0.928797

> <MapNumber>
1

> <MappedAtoms>
19,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
20,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
23,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
21,-2.029,1.555,-2.099,1.7,HBA_5.11
21,-2.86,-1.28,-2.7,2.3,HBA_5.21
14,1.094,-2.164,-1.373,1.7,HBA_6.11
14,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C23H30N3OCl

> <Molecular_Weight>
399.967

> <Pharmprint>
'101111'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
19

> <PosIonizable_1_fit>
0.849946

> <RelativeEnergy>
2.43222

> <cas_rn>
69-05-6

> <nsc>
14229

$$$$
sulfonamide5HT2c_11
  SciTegic09262222253D

 54 56  0  0  0  0            999 V2000
    1.1054    0.3221   -5.1552 C   0  0
    2.1704   -0.5409   -5.4775 C   0  0
    3.0085   -0.2765   -6.6868 C   0  0
    4.3416    0.4179   -6.3280 C   0  0
    2.4570   -1.6386   -4.6426 C   0  0
    1.7560   -1.8068   -3.4371 C   0  0
    0.7602   -0.8818   -3.0688 C   0  0
    0.4010    0.1506   -3.9551 C   0  0
    4.2053    1.7719   -5.5925 C   0  0
    4.2141    1.6743   -4.0572 C   0  0
    0.0312   -0.9696   -1.4981 S   0  0
    1.0071   -0.0665   -0.5380 N   0  0
    1.2477    1.2614   -0.6952 C   0  0
   -1.3155   -0.4241   -1.5191 O   0  0
    2.4912    1.8020   -0.2725 C   0  0
    2.7867    3.1714   -0.4535 C   0  0
    1.8404    4.0397   -1.0515 C   0  0
    0.5870    3.5216   -1.4667 C   0  0
    0.3027    2.1436   -1.2835 C   0  0
    0.0792   -2.3399   -1.0169 O   0  0
   -0.0543    6.6775   -1.0574 N   0  0
    1.2556    6.4260   -0.4276 C   0  0
    2.1609    5.4769   -1.2394 C   0  0
   -0.4260    4.4106   -2.0909 C   0  0
   -0.9462    5.5088   -1.1407 C   0  0
   -0.7289    7.8104   -0.4123 C   0  0
    0.8332    1.1267   -5.8215 H   0  0
    2.4582    0.3388   -7.4007 H   0  0
    3.2106   -1.2164   -7.2032 H   0  0
    4.8751    0.5911   -7.2631 H   0  0
    4.9802   -0.2546   -5.7540 H   0  0
    3.2241   -2.3470   -4.9183 H   0  0
    1.9915   -2.6388   -2.7905 H   0  0
   -0.4096    0.8206   -3.7150 H   0  0
    3.3133    2.2989   -5.9333 H   0  0
    5.0472    2.4021   -5.8823 H   0  0
    5.1246    1.1902   -3.7020 H   0  0
    3.3677    1.1127   -3.6666 H   0  0
    4.1744    2.6678   -3.6093 H   0  0
    1.5085   -0.5631    0.1724 H   0  0
    3.2357    1.1718    0.1922 H   0  0
    3.7447    3.5507   -0.1303 H   0  0
   -0.6624    1.7887   -1.6065 H   0  0
    1.7842    7.3769   -0.3438 H   0  0
    1.1168    6.0700    0.5951 H   0  0
    2.1205    5.7261   -2.3014 H   0  0
    3.1958    5.6642   -0.9455 H   0  0
   -0.0152    4.8517   -3.0001 H   0  0
   -1.2797    3.8189   -2.4248 H   0  0
   -1.1469    5.1175   -0.1414 H   0  0
   -1.9098    5.8395   -1.5320 H   0  0
   -0.0931    8.6962   -0.4311 H   0  0
   -0.9691    7.5740    0.6251 H   0  0
   -1.6533    8.0534   -0.9385 H   0  0
  1  2  2  0
  1  8  1  0
  1 27  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3 28  1  0
  3 29  1  0
  4  9  1  0
  4 30  1  0
  4 31  1  0
  5  6  2  0
  5 32  1  0
  6  7  1  0
  6 33  1  0
  7  8  2  0
  7 11  1  0
  8 34  1  0
  9 10  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 12  1  0
 11 14  2  0
 11 20  2  0
 12 13  1  0
 12 40  1  0
 13 15  2  0
 13 19  1  0
 15 16  1  0
 15 41  1  0
 16 17  2  0
 16 42  1  0
 17 18  1  0
 17 23  1  0
 18 19  2  0
 18 24  1  0
 19 43  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 24 49  1  0
 25 21  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END
> <Name>
sulfonamide5HT2c_11

> <AbsoluteEnergy>
38.8856

> <Canonical_Smiles>
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc3CCN(C)CCc3c2

> <ConfNumber>
26

> <FitValue>
2.03019

> <HBA_5>
1

> <HBA_5_atom>
14

> <HBA_5_fit>
0.10267

> <HBA_6>
1

> <HBA_6_atom>
20

> <HBA_6_fit>
0.66998

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
15

> <HYDROPHOBIC_3_fit>
0.536694

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
25

> <HYDROPHOBIC_4_fit>
0.720843

> <MapNumber>
1

> <MappedAtoms>
15,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
25,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
14,-2.029,1.555,-2.099,1.7,HBA_5.11
14,-2.86,-1.28,-2.7,2.3,HBA_5.21
20,1.094,-2.164,-1.373,1.7,HBA_6.11
20,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
5.14363

> <pKi-5HT2c>
8

$$$$
sulfonamide5HT2c_17
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
    2.1651   -1.9503   -5.1008 C   0  0
    1.4352   -1.2720   -6.0988 C   0  0
    1.8059   -1.3514   -7.5402 C   0  0
    0.3243   -0.4896   -5.7282 C   0  0
   -0.0618   -0.3949   -4.3808 C   0  0
    0.6624   -1.0829   -3.3892 C   0  0
    1.7790   -1.8556   -3.7534 C   0  0
    0.1968   -0.9792   -1.7203 S   0  0
    1.3323   -0.1030   -0.9304 N   0  0
    1.4648    1.2483   -0.9480 C   0  0
    0.2224   -2.3189   -1.1592 O   0  0
    2.4767    1.8618   -0.1605 C   0  0
    2.6377    3.2646   -0.1428 C   0  0
    1.7884    4.0947   -0.9159 C   0  0
    0.7765    3.5037   -1.7159 C   0  0
    0.6259    2.0917   -1.7292 C   0  0
   -1.1025   -0.3437   -1.5821 O   0  0
   -0.3600    6.5104   -1.2319 N   0  0
    0.7473    6.3104   -0.2797 C   0  0
    1.9573    5.5689   -0.8839 C   0  0
   -0.1242    4.3558   -2.5330 C   0  0
   -1.0283    5.2761   -1.6872 C   0  0
   -1.3397    7.4655   -0.6989 C   0  0
    2.4166   -2.5305   -8.0127 C   0  0
    2.7016   -2.4408   -9.3919 C   0  0
    2.3009   -1.2088   -9.9368 C   0  0
    1.5927   -0.1971   -8.7685 S   0  0
    2.4441   -0.7566  -11.3745 C   0  0
    3.0270   -2.5477   -5.3571 H   0  0
   -0.2418    0.0427   -6.4785 H   0  0
   -0.9170    0.2067   -4.1116 H   0  0
    2.3435   -2.3788   -2.9943 H   0  0
    2.0253   -0.6408   -0.4451 H   0  0
    3.1437    1.2612    0.4427 H   0  0
    3.4155    3.6988    0.4675 H   0  0
   -0.1480    1.6763   -2.3540 H   0  0
    1.1025    7.2900    0.0440 H   0  0
    0.3811    5.8124    0.6213 H   0  0
    2.8408    5.8245   -0.2941 H   0  0
    2.1725    5.9376   -1.8890 H   0  0
    0.4653    4.9421   -3.2412 H   0  0
   -0.7658    3.7254   -3.1523 H   0  0
   -1.4554    4.7455   -0.8340 H   0  0
   -1.8739    5.5577   -2.3172 H   0  0
   -2.1097    7.6781   -1.4418 H   0  0
   -1.8187    7.0657    0.1960 H   0  0
   -0.8545    8.4082   -0.4447 H   0  0
    2.6495   -3.4111   -7.4279 H   0  0
    3.1732   -3.2294   -9.9628 H   0  0
    3.4957   -0.5999  -11.6181 H   0  0
    2.0385   -1.5108  -12.0505 H   0  0
    1.9062    0.1790  -11.5372 H   0  0
  1  2  2  0
  1  7  1  0
  1 29  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 27  1  0
  4  5  2  0
  4 30  1  0
  5  6  1  0
  5 31  1  0
  6  7  2  0
  6  8  1  0
  7 32  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 33  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 34  1  0
 13 14  2  0
 13 35  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 36  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 22  1  0
 21 41  1  0
 21 42  1  0
 22 18  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 25 26  2  0
 25 49  1  0
 26 27  1  0
 26 28  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_17

> <AbsoluteEnergy>
39.4032

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)c4ccc(C)s4)cc2CC1

> <ConfNumber>
6

> <FitValue>
2.01945

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.128767

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.738903

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
1

> <HYDROPHOBIC_3_fit>
0.418564

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
27

> <HYDROPHOBIC_4_fit>
0.73322

> <MapNumber>
1

> <MappedAtoms>
1,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
27,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
17,-2.029,1.555,-2.099,1.7,HBA_5.11
17,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
0.33315

> <pKi-5HT2c>
7.9

$$$$
Trioxifene
  SciTegic09262222253D

 65 69  0  0  0  0            999 V2000
    3.6376   -1.9125    0.1394 C   0  0
    3.8992   -0.6054    0.4494 C   0  0
    4.5328   -2.9927    0.7201 C   0  0
    2.5103   -2.3212   -0.7694 C   0  0
    3.1868    0.5686   -0.1888 C   0  0
    4.9509   -0.2888    1.5010 C   0  0
    5.7679   -2.6361    1.3387 C   0  0
    4.1708   -4.3687    0.6560 C   0  0
    1.1091   -1.7388   -0.6893 C   0  0
    2.7557   -3.1455   -1.6222 O   0  0
    2.6715    1.5943    0.6276 C   0  0
    3.0095    0.6496   -1.5848 C   0  0
    6.1682   -1.2151    1.4123 C   0  0
    6.6190   -3.6411    1.8687 C   0  0
    5.0276   -5.3648    1.1832 C   0  0
    0.2413   -1.8735   -1.7930 C   0  0
    0.6448   -1.0431    0.4478 C   0  0
    1.9065    2.6302    0.0691 C   0  0
    2.2498    1.6923   -2.1415 C   0  0
    6.2502   -5.0007    1.7884 C   0  0
   -1.0130   -1.2398   -1.8013 C   0  0
   -0.6012   -0.3882    0.4292 C   0  0
    1.6619    2.6742   -1.3220 C   0  0
   -1.4307   -0.4527   -0.7144 C   0  0
    0.8948    3.5969   -1.8956 O   0  0
   -2.5863    0.1971   -0.8283 O   0  0
    0.1845    4.5806   -1.1362 C   0  0
   -2.9249    1.3187   -0.0027 C   0  0
   -4.2752    1.9098   -0.4753 C   0  0
   -4.4796    3.3231   -0.1030 N   0  0
   -3.7028    4.2865   -0.8795 C   0  0
   -4.3267    3.6702    1.3090 C   0  0
   -3.5159    5.4976    0.0255 C   0  0
   -3.3066    4.8058    1.3697 C   0  0
    5.2900    0.7446    1.4091 H   0  0
    4.4934   -0.3717    2.4879 H   0  0
    3.2399   -4.6858    0.2102 H   0  0
    2.8506    1.5859    1.6928 H   0  0
    3.4481   -0.0918   -2.2363 H   0  0
    6.7505   -0.9754    0.5210 H   0  0
    6.8207   -1.0388    2.2702 H   0  0
    7.5546   -3.3698    2.3361 H   0  0
    4.7462   -6.4045    1.1225 H   0  0
    0.5350   -2.4574   -2.6522 H   0  0
    1.2460   -0.9940    1.3441 H   0  0
    1.5085    3.3865    0.7286 H   0  0
    2.1103    1.7345   -3.2113 H   0  0
    6.9021   -5.7626    2.1902 H   0  0
   -1.6578   -1.3527   -2.6605 H   0  0
   -0.9088    0.1669    1.3021 H   0  0
   -0.4924    4.0961   -0.4298 H   0  0
    0.8865    5.2242   -0.6033 H   0  0
   -0.4033    5.1942   -1.8182 H   0  0
   -2.9938    0.9973    1.0379 H   0  0
   -2.1234    2.0569   -0.0778 H   0  0
   -5.0934    1.3124   -0.0727 H   0  0
   -4.3489    1.8276   -1.5606 H   0  0
   -2.7396    3.8731   -1.1400 H   0  0
   -4.2147    4.5313   -1.7982 H   0  0
   -5.2825    4.0011    1.6889 H   0  0
   -4.0186    2.8238    1.9055 H   0  0
   -4.4057    6.1103    0.0411 H   0  0
   -2.6773    6.1120   -0.2657 H   0  0
   -2.3027    4.4089    1.4368 H   0  0
   -3.4646    5.4658    2.2099 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  2  0
  9 17  1  0
 11 18  1  0
 12 19  2  0
 14 20  2  0
 16 21  1  0
 17 22  2  0
 18 23  2  0
 21 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  7 13  1  0
 15 20  1  0
 19 23  1  0
 22 24  1  0
 33 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
M  END
> <Name>
Trioxifene

> <AbsoluteEnergy>
69.252

> <Canonical_Smiles>
COc1ccc(cc1)C2=C(C(=O)c3ccc(OCCN4CCCC4)cc3)c5ccccc5CC2

> <ConfNumber>
108

> <FitValue>
2.01562

> <HBA_5>
1

> <HBA_5_atom>
26

> <HBA_5_fit>
0.0418982

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
-0.624209

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
8

> <HYDROPHOBAromatic_2_fit>
0.722204

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
17

> <HYDROPHOBIC_3_fit>
0.830438

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
27

> <HYDROPHOBIC_4_fit>
0.589283

> <MapNumber>
1

> <MappedAtoms>
29,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
8,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
17,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
27,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
26,-2.029,1.555,-2.099,1.7,HBA_5.11
26,-2.86,-1.28,-2.7,2.3,HBA_5.21
10,1.094,-2.164,-1.373,1.7,HBA_6.11
10,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C30H31NO3

> <Molecular_Weight>
453.585

> <Pharmprint>
'111111'

> <Pharmtype>
6

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
29

> <PosIonizable_1_fit>
0.456011

> <RelativeEnergy>
4.7931

> <activityclass>
EstrogenAntagonist

> <cas_rn>
63619-84-1

$$$$
sulfonamide5HT2c_14
  SciTegic09262222253D

 53 56  0  0  0  0            999 V2000
    2.2044   -0.6706   -5.1453 C   0  0
    1.4743   -1.5024   -6.0337 C   0  0
    1.9588   -1.7725   -7.4179 C   0  0
    0.2695   -2.0721   -5.5506 C   0  0
   -0.1484   -1.8782   -4.2240 C   0  0
    0.6197   -1.1015   -3.3428 C   0  0
    1.7808   -0.4680   -3.8227 C   0  0
    0.1056   -0.9703   -1.6826 S   0  0
    1.1889   -0.0844   -0.8231 N   0  0
    1.3529    1.2641   -0.8679 C   0  0
    0.1214   -2.3078   -1.1182 O   0  0
    2.4907    1.8500   -0.2503 C   0  0
    2.7030    3.2442   -0.2957 C   0  0
    1.7732    4.0948   -0.9412 C   0  0
    0.6112    3.5299   -1.5376 C   0  0
    0.4309    2.1254   -1.5196 C   0  0
   -1.2123   -0.3614   -1.6185 O   0  0
   -0.2505    6.5286   -0.9785 N   0  0
    0.9941    6.3919   -0.2103 C   0  0
    2.0271    5.5576   -0.9883 C   0  0
   -0.4216    4.3852   -2.1769 C   0  0
   -1.0989    5.3542   -1.1915 C   0  0
   -0.9988    7.7198   -0.5558 C   0  0
    2.9034   -0.9218   -8.0497 C   0  0
    3.3746   -1.1878   -9.3466 C   0  0
    2.8934   -2.3088  -10.0446 C   0  0
    1.9540   -3.1662   -9.4506 C   0  0
    1.4959   -2.8982   -8.1506 C   0  0
    3.3622   -2.5840  -11.3761 C   0  0
    3.7330   -2.8140  -12.4507 N   0  0
    3.1134   -0.1733   -5.4473 H   0  0
   -0.3656   -2.6730   -6.1843 H   0  0
   -1.0657   -2.3331   -3.8803 H   0  0
    2.3768    0.1732   -3.1930 H   0  0
    1.8401   -0.6169   -0.2797 H   0  0
    3.2230    1.2399    0.2615 H   0  0
    3.5870    3.6580    0.1683 H   0  0
   -0.4365    1.7330   -2.0233 H   0  0
    1.4284    7.3798   -0.0465 H   0  0
    0.7869    5.9801    0.7797 H   0  0
    3.0205    5.7797   -0.5916 H   0  0
    2.0632    5.8851   -2.0283 H   0  0
    0.0255    4.9343   -3.0069 H   0  0
   -1.1981    3.7663   -2.6298 H   0  0
   -1.3500    4.8827   -0.2390 H   0  0
   -2.0421    5.6702   -1.6359 H   0  0
   -1.8536    7.8893   -1.2124 H   0  0
   -1.3634    7.6044    0.4672 H   0  0
   -0.3677    8.6079   -0.6036 H   0  0
    3.2961   -0.0426   -7.5615 H   0  0
    4.1031   -0.5221   -9.7899 H   0  0
    1.5740   -4.0310   -9.9766 H   0  0
    0.7806   -3.5929   -7.7365 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 36  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 38  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 18  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 52  1  0
 28 53  1  0
 29 30  3  0
M  END
> <Name>
sulfonamide5HT2c_14

> <AbsoluteEnergy>
58.0565

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)C#N)cc2CC1

> <ConfNumber>
27

> <FitValue>
2.01546

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.143833

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.716937

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
1

> <HYDROPHOBIC_3_fit>
0.4339

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
21

> <HYDROPHOBIC_4_fit>
0.720786

> <MapNumber>
1

> <MappedAtoms>
1,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
21,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
17,-2.029,1.555,-2.099,1.7,HBA_5.11
17,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
4.56302

> <pKi-5HT2c>
7

$$$$
sulfonamide5HT2c_10
  SciTegic09262222253D

 51 53  0  0  0  0            999 V2000
    3.0317    0.7527   -1.4039 C   0  0
    2.2634    1.1003   -0.2751 C   0  0
    2.5595    2.3614    0.4762 C   0  0
    2.1204    3.6181   -0.3044 C   0  0
    1.2039    0.2651    0.1279 C   0  0
    0.8713   -0.8672   -0.6295 C   0  0
    1.5797   -1.1598   -1.8106 C   0  0
    2.6889   -0.3723   -2.1719 C   0  0
    0.6186    3.6562   -0.6494 C   0  0
    0.2251    4.9234   -1.4170 C   0  0
    1.0471   -2.4352   -2.8657 S   0  0
    0.1224   -1.7074   -4.0096 N   0  0
   -0.8556   -0.8245   -3.6982 C   0  0
    2.1993   -3.0218   -3.5302 O   0  0
   -1.0702    0.3216   -4.5089 C   0  0
   -2.0016    1.3123   -4.1220 C   0  0
   -2.7488    1.1701   -2.9262 C   0  0
   -2.5976   -0.0063   -2.1455 C   0  0
   -1.6711   -0.9981   -2.5499 C   0  0
    0.2511   -3.4093   -2.1393 O   0  0
   -3.6661    2.1072    0.0236 N   0  0
   -3.2540    2.8893   -1.1475 C   0  0
   -3.6728    2.2485   -2.4885 C   0  0
   -3.3856   -0.1989   -0.9029 C   0  0
   -3.0089    0.8105    0.1990 C   0  0
    3.8823    1.3557   -1.6895 H   0  0
    3.6293    2.4125    0.6849 H   0  0
    2.0665    2.3493    1.4499 H   0  0
    2.7027    3.7012   -1.2241 H   0  0
    2.3720    4.5001    0.2859 H   0  0
    0.6363    0.4938    1.0183 H   0  0
    0.0616   -1.5041   -0.3059 H   0  0
    3.2717   -0.6233   -3.0459 H   0  0
    0.0298    3.5909    0.2666 H   0  0
    0.3461    2.7898   -1.2537 H   0  0
    0.7738    4.9981   -2.3558 H   0  0
    0.4369    5.8179   -0.8312 H   0  0
   -0.8394    4.9236   -1.6528 H   0  0
    0.3000   -1.9286   -4.9703 H   0  0
   -0.5155    0.4583   -5.4271 H   0  0
   -2.1334    2.1850   -4.7459 H   0  0
   -1.5912   -1.8947   -1.9524 H   0  0
   -3.4808    2.6740    0.8653 H   0  0
   -2.1789    3.0707   -1.1094 H   0  0
   -3.7251    3.8695   -1.0762 H   0  0
   -3.7069    3.0342   -3.2453 H   0  0
   -4.6914    1.8609   -2.4310 H   0  0
   -3.2243   -1.2061   -0.5130 H   0  0
   -4.4526   -0.1494   -1.1294 H   0  0
   -1.9284    0.9463    0.2718 H   0  0
   -3.3254    0.4023    1.1596 H   0  0
  1  2  2  0
  1  8  1  0
  1 26  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3 27  1  0
  3 28  1  0
  4  9  1  0
  4 29  1  0
  4 30  1  0
  5  6  2  0
  5 31  1  0
  6  7  1  0
  6 32  1  0
  7  8  2  0
  7 11  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 12  1  0
 11 14  2  0
 11 20  2  0
 12 13  1  0
 12 39  1  0
 13 15  2  0
 13 19  1  0
 15 16  1  0
 15 40  1  0
 16 17  2  0
 16 41  1  0
 17 18  1  0
 17 23  1  0
 18 19  2  0
 18 24  1  0
 19 42  1  0
 21 22  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 24 49  1  0
 25 21  1  0
 25 50  1  0
 25 51  1  0
M  END
> <Name>
sulfonamide5HT2c_10

> <AbsoluteEnergy>
36.0962

> <Canonical_Smiles>
CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc3CCNCCc3c2

> <ConfNumber>
17

> <FitValue>
1.95645

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
20

> <HBA_6_fit>
0.361458

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
3

> <HYDROPHOBIC_3_fit>
-0.0460156

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
10

> <HYDROPHOBIC_4_fit>
0.765608

> <MapNumber>
1

> <MappedAtoms>
21,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
3,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
10,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
20,1.094,-2.164,-1.373,1.7,HBA_6.11
20,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
21

> <PosIonizable_1_fit>
0.875395

> <RelativeEnergy>
3.95523

> <pKi-5HT2c>
7.3

$$$$
sulfonamide5HT2c_22
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
    2.9690   -2.1413    0.9757 C   0  0
    3.6440   -3.2592    0.4224 C   0  0
    4.7539   -3.9208    1.1569 C   0  0
    3.2362   -3.7076   -0.8592 C   0  0
    2.2524   -3.0149   -1.5894 C   0  0
    1.6557   -1.8595   -1.0508 C   0  0
    1.9925   -1.4476    0.2459 C   0  0
    0.5389   -0.8962   -1.9676 S   0  0
    1.3546    0.4788   -2.3091 N   0  0
    1.1800    1.6647   -1.6768 C   0  0
   -0.6320   -0.6017   -1.1583 O   0  0
    2.2454    2.2978   -0.9630 C   0  0
    2.0437    3.5711   -0.3749 C   0  0
    0.7874    4.2233   -0.4600 C   0  0
   -0.2857    3.5863   -1.1298 C   0  0
   -0.0857    2.3121   -1.7242 C   0  0
    0.2253   -1.5573   -3.2222 O   0  0
   -1.0813    6.7721   -1.3632 N   0  0
    0.3219    6.6673   -0.9092 C   0  0
    0.5926    5.5675    0.1408 C   0  0
   -1.6038    4.2668   -1.2106 C   0  0
   -1.5740    5.5597   -2.0583 C   0  0
   -1.2648    7.9545   -2.2136 C   0  0
    5.1288   -5.2680    0.9072 C   0  0
    6.2129   -5.8549    1.5860 C   0  0
    6.9368   -5.1106    2.5310 C   0  0
    6.5654   -3.7875    2.8123 C   0  0
    5.4891   -3.2011    2.1313 C   0  0
    8.2775   -5.8063    3.3383 Cl  0  0
    3.7984    1.5578   -0.7701 Cl  0  0
    3.1849   -1.7822    1.9718 H   0  0
    3.6748   -4.5828   -1.3164 H   0  0
    1.9652   -3.3692   -2.5682 H   0  0
    1.5033   -0.5894    0.6847 H   0  0
    2.1075    0.4073   -2.9667 H   0  0
    2.8547    4.0574    0.1487 H   0  0
   -0.9169    1.8364   -2.2284 H   0  0
    0.9836    6.5556   -1.7720 H   0  0
    0.5973    7.6184   -0.4519 H   0  0
    1.4837    5.8471    0.7051 H   0  0
   -0.2106    5.5337    0.8785 H   0  0
   -2.3348    3.5870   -1.6536 H   0  0
   -1.9815    4.4735   -0.2082 H   0  0
   -1.0048    5.4053   -2.9783 H   0  0
   -2.5989    5.7506   -2.3783 H   0  0
   -0.6681    7.8722   -3.1231 H   0  0
   -2.3137    8.0648   -2.4911 H   0  0
   -0.9637    8.8568   -1.6788 H   0  0
    4.5952   -5.8774    0.1926 H   0  0
    6.4791   -6.8803    1.3690 H   0  0
    7.1026   -3.2069    3.5489 H   0  0
    5.2563   -2.1764    2.3807 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_22

> <AbsoluteEnergy>
62.0286

> <Canonical_Smiles>
CN1CCc2cc(Cl)c(NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
23

> <FitValue>
1.58365

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
-0.349565

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
-0.370693

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0.683419

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
30

> <HYDROPHOBIC_3_fit>
0.6918

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.928687

> <MapNumber>
1

> <MappedAtoms>
30,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
11,-2.029,1.555,-2.099,1.7,HBA_5.11
11,-2.86,-1.28,-2.7,2.3,HBA_5.21
17,1.094,-2.164,-1.373,1.7,HBA_6.11
17,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.58096

> <pKi-5HT2c>
7.4

$$$$
Nitromifene
  SciTegic09262222253D

 61 64  0  0  0  0            999 V2000
    2.2934   -1.3197   -0.6362 C   0  0
    2.7287   -2.6242   -0.6030 C   0  0
    0.9298   -0.9047   -1.1526 C   0  0
    3.1019   -0.1144   -0.1673 C   0  0
    3.9297   -3.0092    0.2525 C   0  0
    2.1175   -3.6141   -1.3225 N   0  3
    0.8366    0.1295   -2.1058 C   0  0
   -0.2497   -1.4972   -0.6612 C   0  0
    2.4565    0.9172    0.5541 C   0  0
    4.4717    0.0291   -0.4719 C   0  0
    4.0406   -2.5837    1.5947 C   0  0
    4.9524   -3.8179   -0.2932 C   0  0
    2.3217   -4.7682   -0.9886 O   0  0
    1.4131   -3.2954   -2.2837 O   0  5
   -0.4080    0.6694   -2.4450 C   0  0
   -1.4994   -0.9568   -1.0105 C   0  0
    3.1270    2.1043    0.8655 C   0  0
    5.1504    1.2140   -0.1374 C   0  0
    5.1517   -2.9568    2.3716 C   0  0
    6.0614   -4.1908    0.4858 C   0  0
   -1.5843    0.1735   -1.8459 C   0  0
    4.4729    2.2741    0.5099 C   0  0
    6.1612   -3.7619    1.8181 C   0  0
   -2.7704    0.7411   -2.0238 O   0  0
    5.0303    3.4422    0.7992 O   0  0
   -2.9088    2.1420   -2.3129 C   0  0
    6.4024    3.7233    0.5156 C   0  0
   -2.4326    3.0219   -1.1256 C   0  0
   -1.0478    3.5194   -1.2478 N   0  0
   -0.8485    4.4792   -2.3231 C   0  0
   -0.4982    4.1218   -0.0365 C   0  0
    0.4807    5.1421   -1.9966 C   0  0
    0.3714    5.3028   -0.4807 C   0  0
    1.7260    0.5263   -2.5727 H   0  0
   -0.1984   -2.3543   -0.0058 H   0  0
    1.4280    0.8145    0.8690 H   0  0
    5.0123   -0.7597   -0.9740 H   0  0
    3.2724   -1.9680    2.0386 H   0  0
    4.8899   -4.1559   -1.3198 H   0  0
   -0.4434    1.4743   -3.1624 H   0  0
   -2.4013   -1.4065   -0.6201 H   0  0
    2.5998    2.8945    1.3818 H   0  0
    6.1968    1.2996   -0.3921 H   0  0
    5.2291   -2.6245    3.3969 H   0  0
    6.8363   -4.8084    0.0577 H   0  0
    7.0115   -4.0483    2.4181 H   0  0
   -2.4338    2.3857   -3.2607 H   0  0
   -3.9734    2.3137   -2.4642 H   0  0
    7.0509    3.0330    1.0538 H   0  0
    6.5870    3.6552   -0.5562 H   0  0
    6.6280    4.7354    0.8419 H   0  0
   -3.1001    3.8786   -1.0269 H   0  0
   -2.5312    2.4590   -0.1940 H   0  0
   -1.6454    5.2115   -2.3202 H   0  0
   -0.8377    3.9926   -3.2877 H   0  0
   -1.2895    4.4626    0.6222 H   0  0
    0.0795    3.3807    0.5012 H   0  0
    0.6180    6.0823   -2.5077 H   0  0
    1.3047    4.4929   -2.2532 H   0  0
    1.3415    5.3072   -0.0032 H   0  0
   -0.1222    6.2340   -0.2405 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  2  0
  6 14  1  0
  7 15  1  0
  8 16  2  0
  9 17  1  0
 10 18  2  0
 11 19  1  0
 12 20  2  0
 15 21  2  0
 17 22  2  0
 19 23  2  0
 21 24  1  0
 22 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 16 21  1  0
 18 22  1  0
 20 23  1  0
 32 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
M  CHG  2   6   1  14  -1
M  END
> <Name>
Nitromifene

> <AbsoluteEnergy>
84.7542

> <Canonical_Smiles>
COc1ccc(cc1)\C(=C(/c2ccccc2)\[N+](=O)[O-])\c3ccc(OCCN4CCCC4)cc3

> <ConfNumber>
57

> <FitValue>
1.47661

> <HBA_5>
1

> <HBA_5_atom>
24

> <HBA_5_fit>
0.170613

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
0.174577

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
20

> <HYDROPHOBAromatic_2_fit>
-0.1195

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
9

> <HYDROPHOBIC_3_fit>
0.446894

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
32

> <HYDROPHOBIC_4_fit>
0.804021

> <MapNumber>
1

> <MappedAtoms>
20,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
9,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
32,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
24,-2.029,1.555,-2.099,1.7,HBA_5.11
24,-2.86,-1.28,-2.7,2.3,HBA_5.21
14,1.094,-2.164,-1.373,1.7,HBA_6.11
14,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C27H28N2O4

> <Molecular_Weight>
444.535

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
7.15554

> <activityclass>
EstrogenAntagonist

> <cas_rn>
10448-84-7

$$$$
HALOPERIDOL
  SciTegic09262222253D

 49 51  0  0  0  0            999 V2000
    0.2758    4.9126   -2.4545 C   0  0
    0.1175    6.0586   -1.6600 C   0  0
   -1.0844    6.2681   -0.9638 C   0  0
   -2.1262    5.3280   -1.0578 C   0  0
   -1.9776    4.1685   -1.8489 C   0  0
   -0.7667    3.9763   -2.5510 C   0  0
    1.1079    6.9432   -1.5669 F   0  0
   -3.0775    3.1378   -1.9558 C   0  0
   -4.3178    3.2105   -1.0774 C   0  0
   -2.9674    2.2270   -2.7450 O   0  0
   -5.0843    1.8751   -0.9132 C   0  0
   -4.5595    0.9786    0.2287 C   0  0
   -3.1037    0.8064    0.1615 N   0  0
   -2.6486   -0.1453   -0.8578 C   0  0
   -1.1557    0.0843   -1.1340 C   0  0
   -0.2616    0.0468    0.1409 C   0  0
   -0.9428    0.7946    1.3293 C   0  0
   -2.4534    0.5364    1.4486 C   0  0
   -0.1765   -1.3158    0.5624 O   0  0
    1.1013    0.6461   -0.1874 C   0  0
    1.1849    2.0339   -0.4459 C   0  0
    2.3991    2.6397   -0.7940 C   0  0
    3.5644    1.8652   -0.8930 C   0  0
    3.5119    0.4874   -0.6195 C   0  0
    2.2923   -0.1170   -0.2659 C   0  0
    5.0335    2.6129   -1.3540 Cl  0  0
    1.1965    4.7465   -2.9932 H   0  0
   -1.2122    7.1506   -0.3547 H   0  0
   -3.0395    5.5143   -0.5120 H   0  0
   -0.6266    3.1021   -3.1713 H   0  0
   -4.0590    3.5807   -0.0848 H   0  0
   -4.9901    3.9522   -1.5105 H   0  0
   -6.1282    2.1021   -0.6949 H   0  0
   -5.1037    1.3271   -1.8549 H   0  0
   -4.8249    1.4489    1.1764 H   0  0
   -5.0515    0.0046    0.2173 H   0  0
   -3.2116   -0.0115   -1.7796 H   0  0
   -2.8352   -1.1670   -0.5244 H   0  0
   -0.8073   -0.6332   -1.8781 H   0  0
   -1.0665    1.0555   -1.6209 H   0  0
   -0.4524    0.5530    2.2740 H   0  0
   -0.8367    1.8751    1.2335 H   0  0
   -2.8615    1.1954    2.2172 H   0  0
   -2.6602   -0.4879    1.7642 H   0  0
    0.0846   -1.8776   -0.1862 H   0  0
    0.3063    2.6548   -0.3832 H   0  0
    2.4276    3.7025   -0.9851 H   0  0
    4.4038   -0.1187   -0.6801 H   0  0
    2.2928   -1.1768   -0.0609 H   0  0
 12 13  1  0
 13 14  1  0
  1  2  2  0
  2  7  1  0
  3  4  2  0
  5  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  1  0
 16 19  1  0
  4  5  1  0
 16 20  1  0
  8 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  9 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
  6  1  1  0
 23 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
M  END
> <Name>
HALOPERIDOL

> <AbsoluteEnergy>
34.1099

> <Canonical_Smiles>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3

> <ConfNumber>
59

> <FitValue>
1.34639

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
0.168595

> <HBA_6>
1

> <HBA_6_atom>
19

> <HBA_6_fit>
-0.507602

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
23

> <HYDROPHOBIC_3_fit>
0.791841

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
2

> <HYDROPHOBIC_4_fit>
0.947081

> <LogP>
3.23

> <MapNumber>
1

> <MappedAtoms>
12,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
23,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
2,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
10,-2.029,1.555,-2.099,1.7,HBA_5.11
10,-2.86,-1.28,-2.7,2.3,HBA_5.21
19,1.094,-2.164,-1.373,1.7,HBA_6.11
19,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C21H23NO2FCl

> <Molecular_Weight>
375.873

> <Pharmprint>
'101111'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
12

> <PosIonizable_1_fit>
-0.0535201

> <RelativeEnergy>
5.22511

> <activityclass>
Antipsychotic

> <cas_rn>
52-86-8

> <nsc>
170973

$$$$
Levormeloxifene
  SciTegic09262222253D

 69 73  0  0  1  0            999 V2000
    4.1165   -0.9296    0.3012 C   0  0  3  0  0  0
    2.9823   -0.0526   -0.1407 C   0  0
    3.9319   -2.4078   -0.1701 C   0  0  3  0  0  0
    5.4722   -0.3957   -0.1184 C   0  0
    1.7899   -0.6364   -0.6597 C   0  0
    3.0630    1.3643   -0.0441 C   0  0
    4.9565   -3.3616    0.4049 C   0  0
    2.4607   -2.8811    0.0002 C   0  0
    6.4231   -0.0258    0.8541 C   0  0
    5.8093   -0.2737   -1.4828 C   0  0
    1.6214   -1.9753   -0.7284 O   0  0
    0.7386    0.1876   -1.1271 C   0  0
    2.0025    2.1828   -0.4956 C   0  0
    5.2012   -3.4341    1.7932 C   0  0
    5.6913   -4.1970   -0.4637 C   0  0
    2.2350   -4.2697   -0.6280 C   0  0
    1.9693   -2.8999    1.4639 C   0  0
    7.6970    0.4261    0.4718 C   0  0
    7.0844    0.1749   -1.8619 C   0  0
    0.8338    1.5979   -1.0536 C   0  0
    6.1626   -4.3239    2.3000 C   0  0
    6.6530   -5.0839    0.0445 C   0  0
    8.0462    0.5157   -0.8949 C   0  0
   -0.2088    2.3206   -1.5229 O   0  0
    6.8895   -5.1477    1.4265 C   0  0
    9.2443    0.9005   -1.3225 O   0  0
   -0.2207    3.7500   -1.4814 C   0  0
   10.3219    1.1908   -0.4260 C   0  0
   11.5983    1.4549   -1.2371 C   0  0
   11.9500    0.3110   -2.0877 N   0  0
   13.0809    0.5127   -2.9794 C   0  0
   12.2134   -0.9495   -1.4014 C   0  0
   13.3936   -0.8729   -3.5236 C   0  0
   13.1599   -1.7577   -2.2952 C   0  0
    4.0606   -0.9118    1.3898 H   0  0
    4.0762   -2.4015   -1.2553 H   0  0
    3.9397    1.8366    0.3730 H   0  0
    6.1748   -0.0924    1.9036 H   0  0
    5.0886   -0.5289   -2.2467 H   0  0
   -0.1490   -0.2675   -1.5448 H   0  0
    2.0993    3.2568   -0.4105 H   0  0
    4.6511   -2.8031    2.4753 H   0  0
    5.5210   -4.1622   -1.5302 H   0  0
    2.7847   -5.0472   -0.0951 H   0  0
    2.5590   -4.2872   -1.6700 H   0  0
    1.1791   -4.5445   -0.6028 H   0  0
    2.4821   -3.6594    2.0534 H   0  0
    2.1093   -1.9395    1.9598 H   0  0
    0.9038   -3.1352    1.5078 H   0  0
    8.3977    0.6985    1.2454 H   0  0
    7.3278    0.2546   -2.9108 H   0  0
    6.3395   -4.3689    3.3627 H   0  0
    7.2132   -5.7191   -0.6237 H   0  0
    7.6294   -5.8277    1.8223 H   0  0
   -1.1571    4.0995   -1.9191 H   0  0
    0.6135    4.1466   -2.0620 H   0  0
   -0.1595    4.0946   -0.4486 H   0  0
   10.4771    0.3465    0.2508 H   0  0
   10.0633    2.0685    0.1697 H   0  0
   12.4269    1.6814   -0.5639 H   0  0
   11.4547    2.3350   -1.8656 H   0  0
   12.8350    1.2176   -3.7627 H   0  0
   13.9241    0.9011   -2.4243 H   0  0
   11.2829   -1.4678   -1.2181 H   0  0
   12.6879   -0.7615   -0.4478 H   0  0
   12.6988   -1.1319   -4.3095 H   0  0
   14.3983   -0.9579   -3.9144 H   0  0
   12.7380   -2.7149   -2.5734 H   0  0
   14.0937   -1.9480   -1.7793 H   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  2  0
  7 14  2  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  2  0
 12 20  2  0
 14 21  1  0
 15 22  2  0
 18 23  2  0
 20 24  1  0
 21 25  2  0
 23 26  1  0
 24 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  8 11  1  0
 13 20  1  0
 19 23  1  0
 22 25  1  0
 33 34  1  0
  1 35  1  0
  3 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 31 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
M  END
> <Name>
Levormeloxifene

> <AbsoluteEnergy>
54.111

> <Canonical_Smiles>
COc1ccc2C(C(c3ccccc3)C(C)(C)Oc2c1)c4ccc(OCCN5CCCC5)cc4

> <ConfNumber>
13

> <FitValue>
1.33969

> <HBA_5>
1

> <HBA_5_atom>
24

> <HBA_5_fit>
-0.181215

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.290814

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
25

> <HYDROPHOBAromatic_2_fit>
0.884641

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
6

> <HYDROPHOBIC_3_fit>
0.393397

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
13

> <HYDROPHOBIC_4_fit>
-0.0479441

> <MapNumber>
1

> <MappedAtoms>
25,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
6,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
13,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
24,-2.029,1.555,-2.099,1.7,HBA_5.11
24,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C30H35NO3

> <Molecular_Weight>
457.617

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
0.316425

> <activityclass>
EstrogenAntagonist

> <cas_rn>
78994-23-7

$$$$
sulfonamide5HT2c_20
  SciTegic09262222253D

 61 64  0  0  0  0            999 V2000
    3.7516   -3.0309   -0.8580 C   0  0
    3.4726   -3.5881    0.4175 C   0  0
    4.5363   -4.3018    1.1404 C   0  0
    2.1827   -3.4181    0.9754 C   0  0
    1.2418   -2.5857    0.3358 C   0  0
    1.5762   -1.9386   -0.8765 C   0  0
    2.8059   -2.2191   -1.5000 C   0  0
    0.5033   -0.7705   -1.5905 S   0  0
    1.4402    0.5581   -1.8107 N   0  0
    1.1305    1.8159   -1.4247 C   0  0
    0.0589   -1.2421   -2.8953 O   0  0
    2.0955    2.6676   -0.7872 C   0  0
    1.7185    4.0033   -0.4694 C   0  0
    0.4093    4.4928   -0.7068 C   0  0
   -0.5526    3.6404   -1.3130 C   0  0
   -0.1798    2.3159   -1.6663 C   0  0
   -0.5862   -0.4641   -0.6694 O   0  0
   -1.7488    6.5930   -1.8554 N   0  0
   -0.3541    6.8213   -1.4552 C   0  0
    0.0621    5.8847   -0.3003 C   0  0
   -1.9410    4.1104   -1.5762 C   0  0
   -2.0441    5.3176   -2.5340 C   0  0
   -2.2626    7.7475   -2.6263 C   0  0
    4.3232   -5.5395    1.8056 C   0  0
    5.3782   -6.1750    2.4882 C   0  0
    6.6599   -5.5820    2.5161 C   0  0
    6.8740   -4.3516    1.8669 C   0  0
    5.8258   -3.7149    1.1853 C   0  0
    7.9485   -6.3574    3.3410 Cl  0  0
    3.4894    2.2253   -0.4097 C   0  0
    3.5021    1.0708    0.6226 C   0  0
    4.4349    1.9344   -1.6041 C   0  0
    4.7010   -3.2142   -1.3515 H   0  0
    1.9118   -3.9069    1.9045 H   0  0
    0.2657   -2.4409    0.7780 H   0  0
    3.0364   -1.8021   -2.4714 H   0  0
    2.3049    0.4181   -2.2923 H   0  0
    2.4440    4.6673   -0.0196 H   0  0
   -0.9160    1.6765   -2.1338 H   0  0
    0.3154    6.7310   -2.3110 H   0  0
   -0.2636    7.8509   -1.0981 H   0  0
   -0.7223    5.8537    0.4594 H   0  0
    0.9140    6.3382    0.2044 H   0  0
   -2.4288    4.3400   -0.6269 H   0  0
   -2.5300    3.2959   -2.0026 H   0  0
   -3.0704    5.3529   -2.8989 H   0  0
   -1.4068    5.2026   -3.4128 H   0  0
   -3.3317    7.6301   -2.8255 H   0  0
   -1.7300    7.8269   -3.5806 H   0  0
   -2.1318    8.6783   -2.0648 H   0  0
    3.3452   -6.0109    1.7939 H   0  0
    5.1967   -7.1197    2.9855 H   0  0
    7.8489   -3.8813    1.8848 H   0  0
    6.0264   -2.7665    0.6967 H   0  0
    3.9710    3.0626    0.1088 H   0  0
    3.1465    0.1291    0.2016 H   0  0
    2.8756    1.2996    1.4921 H   0  0
    4.5128    0.8856    0.9828 H   0  0
    5.4770    1.9639   -1.2778 H   0  0
    4.2896    0.9392   -2.0338 H   0  0
    4.3283    2.6768   -2.4027 H   0  0
  1  2  2  0
  1  7  1  0
  1 33  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  6  7  2  0
  6  8  1  0
  7 36  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 37  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 38  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 39  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 21 45  1  0
 22 18  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 25  1  0
 24 51  1  0
 25 26  2  0
 25 52  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 53  1  0
 28 54  1  0
 30 31  1  0
 30 32  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
M  END
> <Name>
sulfonamide5HT2c_20

> <AbsoluteEnergy>
66.1803

> <Canonical_Smiles>
CC(C)c1cc2CCN(C)CCc2cc1NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4

> <ConfNumber>
50

> <FitValue>
1.23546

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.596651

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.228074

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0.706074

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
31

> <HYDROPHOBIC_3_fit>
0.493572

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
1

> <HYDROPHOBIC_4_fit>
0.860537

> <MapNumber>
1

> <MappedAtoms>
31,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
1,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
17,-2.029,1.555,-2.099,1.7,HBA_5.11
17,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.8533

> <pKi-5HT2c>
7.8

$$$$
sulfonamide5HT2c_24
  SciTegic09262222253D

 62 65  0  0  0  0            999 V2000
    3.0874   -2.9193    0.4208 C   0  0
    3.9169   -3.9432   -0.1020 C   0  0
    4.9105   -4.6412    0.7561 C   0  0
    3.7719   -4.2758   -1.4705 C   0  0
    2.8597   -3.5873   -2.2884 C   0  0
    2.0691   -2.5497   -1.7646 C   0  0
    2.1711   -2.2340   -0.3972 C   0  0
    0.9835   -1.7060   -2.8396 S   0  0
    0.4343   -0.2854   -2.2177 N   0  0
    1.1887    0.8095   -1.9242 C   0  0
    1.6874   -1.4031   -4.0750 O   0  0
    0.5746    2.0587   -1.5740 C   0  0
    1.4006    3.1520   -1.1846 C   0  0
    2.8087    3.0310   -1.1570 C   0  0
    3.4147    1.8185   -1.5602 C   0  0
    2.6082    0.7296   -1.9564 C   0  0
   -0.1750   -2.5565   -3.0481 O   0  0
    4.7580    2.4589    0.9026 N   0  0
    4.4548    3.8766    0.6056 C   0  0
    3.6729    4.1531   -0.7059 C   0  0
    4.8965    1.7082   -1.5458 C   0  0
    5.5055    1.6976   -0.1238 C   0  0
    5.3594    2.2932    2.2288 C   0  0
    5.3323   -5.9662    0.4750 C   0  0
    6.2788   -6.6127    1.2892 C   0  0
    6.8218   -5.9516    2.4031 C   0  0
    6.4138   -4.6413    2.6996 C   0  0
    5.4705   -3.9932    1.8843 C   0  0
    7.9784   -6.7447    3.3942 Cl  0  0
   -0.7812    2.1365   -1.6396 O   0  0
   -1.5712    3.3262   -1.4352 C   0  0
   -1.2911    4.4265   -2.4785 C   0  0
   -1.5855    3.8010    0.0298 C   0  0
    3.1325   -2.6361    1.4619 H   0  0
    4.3601   -5.0587   -1.9264 H   0  0
    2.7687   -3.8562   -3.3304 H   0  0
    1.5517   -1.4636    0.0348 H   0  0
   -0.5509   -0.2477   -2.0442 H   0  0
    0.9817    4.1010   -0.9006 H   0  0
    3.1128   -0.1686   -2.2787 H   0  0
    5.3808    4.4537    0.6063 H   0  0
    3.8579    4.2712    1.4297 H   0  0
    3.0851    5.0641   -0.5822 H   0  0
    4.3765    4.3933   -1.5042 H   0  0
    5.2216    0.8124   -2.0784 H   0  0
    5.3188    2.5329   -2.1212 H   0  0
    5.5644    0.6583    0.2031 H   0  0
    6.5341    2.0584   -0.1667 H   0  0
    4.7328    2.7550    2.9917 H   0  0
    6.3469    2.7548    2.2614 H   0  0
    5.4592    1.2354    2.4742 H   0  0
    4.9371   -6.5156   -0.3667 H   0  0
    6.5816   -7.6219    1.0466 H   0  0
    6.8193   -4.1185    3.5543 H   0  0
    5.1957   -2.9828    2.1495 H   0  0
   -2.5934    3.0029   -1.6337 H   0  0
   -1.3087    4.0139   -3.4878 H   0  0
   -0.3331    4.9227   -2.3421 H   0  0
   -2.0578    5.2003   -2.4297 H   0  0
   -0.6493    4.2454    0.3588 H   0  0
   -1.8078    2.9696    0.7000 H   0  0
   -2.3604    4.5527    0.1777 H   0  0
  1  2  2  0
  1  7  1  0
  1 34  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 35  1  0
  5  6  1  0
  5 36  1  0
  6  7  2  0
  6  8  1  0
  7 37  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 38  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 39  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 40  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 22  1  0
 21 45  1  0
 21 46  1  0
 22 18  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 25  1  0
 24 52  1  0
 25 26  2  0
 25 53  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 54  1  0
 28 55  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
M  END
> <Name>
sulfonamide5HT2c_24

> <AbsoluteEnergy>
65.7632

> <Canonical_Smiles>
CC(C)Oc1cc2CCN(C)CCc2cc1NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4

> <ConfNumber>
50

> <FitValue>
1.16563

> <HBA_5>
1

> <HBA_5_atom>
30

> <HBA_5_fit>
0.510184

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
0.0957006

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
24

> <HYDROPHOBAromatic_2_fit>
0.905136

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
21

> <HYDROPHOBIC_3_fit>
-0.303547

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
32

> <HYDROPHOBIC_4_fit>
-0.0418474

> <MapNumber>
1

> <MappedAtoms>
24,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
21,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
32,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
30,-2.029,1.555,-2.099,1.7,HBA_5.11
30,-2.86,-1.28,-2.7,2.3,HBA_5.21
17,1.094,-2.164,-1.373,1.7,HBA_6.11
17,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.68698

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_19
  SciTegic09262222253D

 55 58  0  0  0  0            999 V2000
    2.5292   -2.0114    1.0529 C   0  0
    3.3785   -3.0036    0.5013 C   0  0
    4.4627   -3.6218    1.3090 C   0  0
    3.1682   -3.3778   -0.8488 C   0  0
    2.1976   -2.7361   -1.6347 C   0  0
    1.4042   -1.7184   -1.0824 C   0  0
    1.5529   -1.3737    0.2697 C   0  0
    0.2842   -0.8531   -2.0834 S   0  0
    1.1629    0.3618   -2.7254 N   0  0
    1.2094    1.5958   -2.1822 C   0  0
   -0.1682   -1.7047   -3.1689 O   0  0
    2.4031    2.1028   -1.5849 C   0  0
    2.4086    3.4128   -1.0411 C   0  0
    1.2482    4.2278   -1.0765 C   0  0
    0.0578    3.7221   -1.6599 C   0  0
    0.0484    2.4126   -2.2026 C   0  0
   -0.8001   -0.3187   -1.2746 O   0  0
   -1.0624    6.0339    0.3569 N   0  0
    0.3497    5.7827    0.7089 C   0  0
    1.2798    5.5994   -0.5084 C   0  0
   -1.1704    4.5594   -1.7079 C   0  0
   -1.7429    4.9114   -0.3178 C   0  0
   -1.8189    6.4714    1.5371 C   0  0
    5.5876   -4.2211    0.6856 C   0  0
    6.6404   -4.7541    1.4463 C   0  0
    6.5929   -4.6990    2.8478 C   0  0
    5.4725   -4.1456    3.4865 C   0  0
    4.4177   -3.6183    2.7246 C   0  0
    7.8995   -5.3013    3.7734 Cl  0  0
    3.6458    1.2869   -1.5018 C   0  0
    2.6057   -1.7021    2.0847 H   0  0
    3.7446   -4.1590   -1.3185 H   0  0
    2.0686   -3.0254   -2.6664 H   0  0
    0.9232   -0.6127    0.7066 H   0  0
    1.7862    0.1473   -3.4790 H   0  0
    3.3111    3.7951   -0.5886 H   0  0
   -0.8656    2.0372   -2.6445 H   0  0
    0.7178    6.6451    1.2648 H   0  0
    0.4185    4.9339    1.3933 H   0  0
    1.0405    6.3248   -1.2871 H   0  0
    2.2970    5.8423   -0.1942 H   0  0
   -1.9464    4.0310   -2.2657 H   0  0
   -0.9758    5.4646   -2.2849 H   0  0
   -1.7631    4.0378    0.3369 H   0  0
   -2.7876    5.1928   -0.4655 H   0  0
   -1.8463    5.6837    2.2909 H   0  0
   -1.3581    7.3556    1.9795 H   0  0
   -2.8432    6.7298    1.2623 H   0  0
    5.6811   -4.2808   -0.3886 H   0  0
    7.4854   -5.2004    0.9397 H   0  0
    5.4096   -4.1178    4.5649 H   0  0
    3.5742   -3.2105    3.2629 H   0  0
    3.5731    0.5757   -0.6792 H   0  0
    4.5294    1.9049   -1.3327 H   0  0
    3.8250    0.7275   -2.4203 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
M  END
> <Name>
sulfonamide5HT2c_19

> <AbsoluteEnergy>
60.8742

> <Canonical_Smiles>
CN1CCc2cc(C)c(NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
15

> <FitValue>
1.08091

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.107032

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.084887

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
25

> <HYDROPHOBAromatic_2_fit>
0.273288

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
30

> <HYDROPHOBIC_3_fit>
0.321016

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
21

> <HYDROPHOBIC_4_fit>
0.678529

> <MapNumber>
1

> <MappedAtoms>
25,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
30,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
21,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
17,-2.029,1.555,-2.099,1.7,HBA_5.11
17,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.32846

> <pKi-5HT2c>
7.1

$$$$
Raloxifene Hydorchloride
  SciTegic09262222253D

 61 65  0  0  0  0            999 V2000
    3.2784   -1.1950    0.2152 C   0  0
    4.4896   -1.7551    0.7276 C   0  0
    3.3425    0.1781    0.4790 C   0  0
    2.1865   -1.9667   -0.4757 C   0  0
    4.9020   -3.1857    0.6855 C   0  0
    5.6349   -0.6867    1.5024 S   0  0
    4.5071    0.5329    1.1490 C   0  0
    2.3865    1.1649    0.1130 C   0  0
    0.7519   -1.5212   -0.5607 C   0  0
    2.4776   -3.0169   -1.0021 O   0  0
    4.0972   -4.1847    1.2677 C   0  0
    6.1149   -3.5463    0.0666 C   0  0
    4.7320    1.8836    1.5139 C   0  0
    2.6012    2.5126    0.4859 C   0  0
    0.0800   -1.5515   -1.7968 C   0  0
    0.0674   -1.0688    0.5856 C   0  0
    4.5046   -5.5295    1.2311 C   0  0
    6.5194   -4.8920    0.0341 C   0  0
    3.7725    2.8773    1.1905 C   0  0
   -1.2277   -1.0508   -1.8998 C   0  0
   -1.2473   -0.5860    0.4799 C   0  0
    5.7162   -5.8916    0.6180 C   0  0
    3.9589    4.1613    1.5382 O   0  0
   -1.8905   -0.5244   -0.7766 C   0  0
    6.0818   -7.1611    0.5995 O   0  0
   -3.0887    0.0195   -0.9738 O   0  0
   -3.7717    0.8160    0.0068 C   0  0
   -3.0184    2.1075    0.4201 C   0  0
   -2.7781    3.1160   -0.6363 N   0  0
   -2.1356    4.2972   -0.0195 C   0  0
   -1.9914    2.5978   -1.7791 C   0  0
   -1.8362    5.4117   -1.0315 C   0  0
   -1.6637    3.6798   -2.8193 C   0  0
   -0.9766    4.8871   -2.1802 C   0  0
    1.4933    0.9431   -0.4453 H   0  0
    3.1617   -3.9300    1.7457 H   0  0
    6.7468   -2.7957   -0.3886 H   0  0
    5.6363    2.1556    2.0381 H   0  0
    1.8686    3.2639    0.2286 H   0  0
    0.5668   -1.9490   -2.6753 H   0  0
    0.5488   -1.0855    1.5520 H   0  0
    3.8814   -6.2891    1.6803 H   0  0
    7.4538   -5.1563   -0.4420 H   0  0
   -1.7266   -1.0632   -2.8580 H   0  0
   -1.7475   -0.2571    1.3780 H   0  0
    4.7449    4.4525    2.0221 H   0  0
    6.9077   -7.4566    0.1910 H   0  0
   -3.9730    0.1960    0.8821 H   0  0
   -4.7443    1.0793   -0.4089 H   0  0
   -2.0710    1.8702    0.9014 H   0  0
   -3.6188    2.5745    1.2026 H   0  0
   -2.7802    4.6927    0.7670 H   0  0
   -1.2049    3.9949    0.4638 H   0  0
   -2.5545    1.8222   -2.2941 H   0  0
   -1.0652    2.1515   -1.4135 H   0  0
   -1.3280    6.2388   -0.5363 H   0  0
   -2.7704    5.8137   -1.4235 H   0  0
   -1.0288    3.2619   -3.6008 H   0  0
   -2.5833    4.0025   -3.3098 H   0  0
    0.0036    4.5930   -1.8018 H   0  0
   -0.8084    5.6685   -2.9207 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  7 13  2  0
  8 14  1  0
  9 15  2  0
  9 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  1  0
 15 20  1  0
 16 21  2  0
 17 22  2  0
 19 23  1  0
 20 24  2  0
 22 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  6  7  1  0
 14 19  2  0
 18 22  1  0
 21 24  1  0
 33 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 32 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  0
 34 61  1  0
M  END
> <Name>
Raloxifene Hydorchloride

> <AbsoluteEnergy>
147.816

> <Canonical_Smiles>
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4

> <ConfNumber>
104

> <FitValue>
1.01399

> <HBA_5>
1

> <HBA_5_atom>
26

> <HBA_5_fit>
-0.201533

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.458647

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
22

> <HYDROPHOBAromatic_2_fit>
0.639519

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
15

> <HYDROPHOBIC_3_fit>
0.181065

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
31

> <HYDROPHOBIC_4_fit>
0.12144

> <MapNumber>
1

> <MappedAtoms>
28,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
22,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
15,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
31,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
26,-2.029,1.555,-2.099,1.7,HBA_5.11
26,-2.86,-1.28,-2.7,2.3,HBA_5.21
10,1.094,-2.164,-1.373,1.7,HBA_6.11
10,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C28H28NO4SCl

> <Molecular_Weight>
510.058

> <Pharmprint>
'111111'

> <Pharmtype>
6

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
28

> <PosIonizable_1_fit>
-0.185146

> <RelativeEnergy>
5.71821

> <activityclass>
EstrogenAntagonist

> <cas_rn>
82640-04-8

$$$$
sulfonamide5HT2c_25
  SciTegic09262222253D

 60 63  0  0  0  0            999 V2000
    2.1664   -3.5225    0.9924 C   0  0
    3.3999   -3.7862    0.3562 C   0  0
    4.4754   -4.5291    1.0384 C   0  0
    3.6061   -3.3018   -0.9548 C   0  0
    2.6507   -2.4832   -1.5712 C   0  0
    1.4812   -2.1195   -0.8820 C   0  0
    1.2158   -2.6846    0.3797 C   0  0
    0.4098   -0.9445   -1.5853 S   0  0
    1.3464    0.3816   -1.7920 N   0  0
    1.0568    1.6522   -1.4185 C   0  0
   -0.0338   -1.4047   -2.8892 O   0  0
    2.0536    2.5164   -0.8348 C   0  0
    1.6956    3.8716   -0.5767 C   0  0
    0.3941    4.3674   -0.8296 C   0  0
   -0.5932    3.4991   -1.3481 C   0  0
   -0.2575    2.1510   -1.6309 C   0  0
   -0.6748   -0.6503   -0.6632 O   0  0
   -1.6765    6.4434   -2.2776 N   0  0
   -0.2802    6.5967   -1.8221 C   0  0
    0.0663    5.7907   -0.5527 C   0  0
   -1.9680    4.0050   -1.6010 C   0  0
   -2.0343    5.0755   -2.7130 C   0  0
   -1.9884    7.4142   -3.3318 C   0  0
    4.2269   -5.6998    1.7928 C   0  0
    5.2874   -6.3721    2.4300 C   0  0
    6.6009   -5.8796    2.3256 C   0  0
    6.8540   -4.7145    1.5821 C   0  0
    5.7996   -4.0475    0.9439 C   0  0
    7.8913   -6.6961    3.1042 Cl  0  0
    3.3251    2.1071   -0.5072 N   0  0
    4.5014    2.9961   -0.6940 C   0  0
    3.6105    0.7652    0.0734 C   0  0
    1.9411   -3.9445    1.9619 H   0  0
    4.5055   -3.5441   -1.5027 H   0  0
    2.8241   -2.1217   -2.5748 H   0  0
    0.2875   -2.4700    0.8873 H   0  0
    2.2213    0.2374   -2.2553 H   0  0
    2.4257    4.5567   -0.1687 H   0  0
   -1.0252    1.5021   -2.0293 H   0  0
   -0.1155    7.6493   -1.5870 H   0  0
    0.4048    6.3648   -2.6394 H   0  0
    0.9160    6.2739   -0.0671 H   0  0
   -0.7455    5.8481    0.1738 H   0  0
   -2.6143    3.1745   -1.8910 H   0  0
   -2.3976    4.3867   -0.6741 H   0  0
   -1.4253    4.7883   -3.5713 H   0  0
   -3.0636    5.0942   -3.0738 H   0  0
   -1.7972    8.4307   -2.9840 H   0  0
   -3.0412    7.3516   -3.6111 H   0  0
   -1.3796    7.2299   -4.2188 H   0  0
    3.2249   -6.0933    1.8882 H   0  0
    5.0776   -7.2679    2.9982 H   0  0
    7.8582   -4.3240    1.4937 H   0  0
    6.0304   -3.1535    0.3817 H   0  0
    5.4094    2.4058   -0.8196 H   0  0
    4.6293    3.6383    0.1773 H   0  0
    4.3868    3.6211   -1.5813 H   0  0
    4.4031    0.8417    0.8174 H   0  0
    3.9469    0.0791   -0.7032 H   0  0
    2.7365    0.3453    0.5746 H   0  0
  1  2  2  0
  1  7  1  0
  1 33  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  6  7  2  0
  6  8  1  0
  7 36  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 37  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 38  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 39  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 21 45  1  0
 22 18  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 25  1  0
 24 51  1  0
 25 26  2  0
 25 52  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 53  1  0
 28 54  1  0
 30 31  1  0
 30 32  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 32 60  1  0
M  END
> <Name>
sulfonamide5HT2c_25

> <AbsoluteEnergy>
70.3598

> <Canonical_Smiles>
CN(C)c1cc2CCN(C)CCc2cc1NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4

> <ConfNumber>
19

> <FitValue>
0.952044

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.692393

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.186502

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
27

> <HYDROPHOBAromatic_2_fit>
0.752164

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
32

> <HYDROPHOBIC_3_fit>
0.235462

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
20

> <HYDROPHOBIC_4_fit>
0.843313

> <MapNumber>
1

> <MappedAtoms>
27,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
32,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
20,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
17,-2.029,1.555,-2.099,1.7,HBA_5.11
17,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
5.57353

> <pKi-5HT2c>
8.3

$$$$
sulfonamide5HT2c_23
  SciTegic09262222253D

 56 59  0  0  0  0            999 V2000
    4.0269   -2.0736   -1.2150 C   0  0
    3.8489   -3.0058   -0.1577 C   0  0
    5.0046   -3.7326    0.4303 C   0  0
    2.5267   -3.2220    0.3177 C   0  0
    1.4374   -2.5362   -0.2413 C   0  0
    1.6377   -1.6114   -1.2886 C   0  0
    2.9380   -1.3845   -1.7748 C   0  0
    0.2590   -0.8081   -1.9771 S   0  0
    0.6833    0.5590   -2.7894 N   0  0
    0.8353    1.8173   -2.2758 C   0  0
   -0.3141   -1.7162   -2.9614 O   0  0
    1.1012    2.0882   -0.8956 C   0  0
    1.1745    3.4365   -0.4380 C   0  0
    1.0133    4.5226   -1.3304 C   0  0
    0.8222    4.2623   -2.7073 C   0  0
    0.7327    2.9208   -3.1670 C   0  0
   -0.6877   -0.4581   -0.9264 O   0  0
   -0.5460    7.2197   -2.3800 N   0  0
   -0.3255    6.6431   -1.0308 C   0  0
    1.0326    5.9295   -0.8353 C   0  0
    0.7080    5.3977   -3.6600 C   0  0
   -0.5891    6.2074   -3.4648 C   0  0
   -1.7702    8.0194   -2.3938 C   0  0
    6.3288   -3.2288    0.3076 C   0  0
    7.4171   -3.9082    0.8763 C   0  0
    7.2092   -5.1059    1.5820 C   0  0
    5.9078   -5.6331    1.7072 C   0  0
    4.8190   -4.9516    1.1322 C   0  0
    8.5367   -5.9251    2.2881 Cl  0  0
    1.2778    1.0672   -0.0312 O   0  0
    2.3940    1.0239    0.8715 C   0  0
    5.0007   -1.8653   -1.6328 H   0  0
    2.3102   -3.9141    1.1253 H   0  0
    0.4396   -2.7200    0.1348 H   0  0
    3.1103   -0.6849   -2.5820 H   0  0
    0.8920    0.4264   -3.7659 H   0  0
    1.3544    3.6412    0.6109 H   0  0
    0.5767    2.7463   -4.2270 H   0  0
   -1.1655    5.9815   -0.7758 H   0  0
   -0.3698    7.4655   -0.3093 H   0  0
    1.2720    5.9335    0.2286 H   0  0
    1.8463    6.4889   -1.3095 H   0  0
    1.5840    6.0546   -3.5769 H   0  0
    0.7355    5.0231   -4.6869 H   0  0
   -0.7779    6.7259   -4.4092 H   0  0
   -1.4449    5.5384   -3.3285 H   0  0
   -2.6495    7.3854   -2.2300 H   0  0
   -1.7405    8.7827   -1.6115 H   0  0
   -1.8864    8.5256   -3.3541 H   0  0
    6.5464   -2.3094   -0.2180 H   0  0
    8.4124   -3.4930    0.7620 H   0  0
    5.7251   -6.5620    2.2393 H   0  0
    3.8434   -5.4068    1.2550 H   0  0
    2.4372    1.9251    1.4970 H   0  0
    3.3215    0.9301    0.2886 H   0  0
    2.2891    0.1457    1.5137 H   0  0
  1  2  2  0
  1  7  1  0
  1 32  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 33  1  0
  5  6  1  0
  5 34  1  0
  6  7  2  0
  6  8  1  0
  7 35  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 36  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 38  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 18  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 52  1  0
 28 53  1  0
 30 31  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
M  END
> <Name>
sulfonamide5HT2c_23

> <AbsoluteEnergy>
63.6469

> <Canonical_Smiles>
COc1cc2CCN(C)CCc2cc1NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4

> <ConfNumber>
19

> <FitValue>
0.938169

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.5767

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.0800025

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
27

> <HYDROPHOBAromatic_2_fit>
0.802819

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
31

> <HYDROPHOBIC_3_fit>
0.30686

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
19

> <HYDROPHOBIC_4_fit>
0.485193

> <MapNumber>
1

> <MappedAtoms>
27,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
31,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
19,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
17,-2.029,1.555,-2.099,1.7,HBA_5.11
17,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.41725

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_21
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
    3.0535   -2.1997    1.0287 C   0  0
    3.6406   -3.3874    0.5114 C   0  0
    4.6812   -4.1398    1.2749 C   0  0
    3.2103   -3.8210   -0.7697 C   0  0
    2.2835   -3.0729   -1.5207 C   0  0
    1.7679   -1.8679   -1.0062 C   0  0
    2.1381   -1.4472    0.2778 C   0  0
    0.7056   -0.8485   -1.9241 S   0  0
    1.6053    0.4821   -2.2365 N   0  0
    1.3234    1.7616   -1.8774 C   0  0
    0.3656   -1.4776   -3.1893 O   0  0
    2.3434    2.6439   -1.3894 C   0  0
    2.0407    4.0031   -1.1248 C   0  0
    0.7285    4.5011   -1.3060 C   0  0
   -0.3046    3.6191   -1.7067 C   0  0
   -0.0037    2.2626   -1.9920 C   0  0
   -0.4485   -0.5136   -1.1064 O   0  0
   -1.4396    5.1796    0.5208 N   0  0
   -0.5243    6.2562    0.0961 C   0  0
    0.4188    5.9402   -1.0919 C   0  0
   -1.6874    4.1467   -1.8357 C   0  0
   -2.3386    4.6007   -0.5044 C   0  0
   -2.1810    5.5352    1.7340 C   0  0
    5.3689   -3.5204    2.3488 C   0  0
    6.3744   -4.1927    3.0612 C   0  0
    6.7258   -5.5077    2.7147 C   0  0
    6.0491   -6.1550    1.6698 C   0  0
    5.0356   -5.4823    0.9605 C   0  0
    7.9785   -6.3185    3.5605 Cl  0  0
    4.1215    2.0719   -1.0548 Br  0  0
    3.2880   -1.8267    2.0143 H   0  0
    3.5820   -4.7302   -1.2180 H   0  0
    1.9748   -3.4220   -2.4946 H   0  0
    1.7226   -0.5391    0.6894 H   0  0
    2.4635    0.3137   -2.7229 H   0  0
    2.8114    4.6789   -0.7827 H   0  0
   -0.8068    1.6136   -2.3125 H   0  0
    0.1053    6.5152    0.9489 H   0  0
   -1.1019    7.1542   -0.1288 H   0  0
    1.3387    6.5150   -0.9733 H   0  0
   -0.0217    6.3330   -2.0094 H   0  0
   -2.3367    3.4076   -2.3094 H   0  0
   -1.6771    4.9837   -2.5350 H   0  0
   -2.8310    3.7315   -0.0662 H   0  0
   -3.1344    5.3128   -0.7274 H   0  0
   -2.7553    4.6818    2.0961 H   0  0
   -2.8663    6.3598    1.5362 H   0  0
   -1.4932    5.8361    2.5260 H   0  0
    5.1584   -2.5091    2.6606 H   0  0
    6.8752   -3.6855    3.8739 H   0  0
    6.2975   -7.1706    1.3985 H   0  0
    4.5423   -6.0287    0.1711 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_21

> <AbsoluteEnergy>
65.3646

> <Canonical_Smiles>
CN1CCc2cc(Br)c(NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
31

> <FitValue>
0.92036

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.392041

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.346529

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
27

> <HYDROPHOBAromatic_2_fit>
0.659693

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
30

> <HYDROPHOBIC_3_fit>
0.26129

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
20

> <HYDROPHOBIC_4_fit>
0.737947

> <MapNumber>
1

> <MappedAtoms>
27,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
30,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
20,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
17,-2.029,1.555,-2.099,1.7,HBA_5.11
17,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.15975

> <pKi-5HT2c>
6.9

$$$$
sulfonamide5HT2c_12
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
    3.8232   -2.5826    0.9276 C   0  0
    4.1228   -3.8955    0.4831 C   0  0
    5.1221   -4.7418    1.1997 C   0  0
    3.4374   -4.3631   -0.6678 C   0  0
    2.5271   -3.5371   -1.3636 C   0  0
    2.2714   -2.2176   -0.9247 C   0  0
    2.9171   -1.7603    0.2365 C   0  0
    1.1790   -1.1376   -1.7684 S   0  0
    2.0061    0.2412   -2.1360 N   0  0
    1.7928    1.5282   -1.7144 C   0  0
    0.7795   -1.7573   -3.0185 O   0  0
    2.9227    2.3765   -1.5728 C   0  0
    2.8005    3.7000   -1.0959 C   0  0
    1.5341    4.2369   -0.7671 C   0  0
    0.3767    3.4437   -0.9546 C   0  0
    0.5130    2.0913   -1.4151 C   0  0
    0.0599   -0.8350   -0.8947 O   0  0
   -0.7845    6.6272   -1.1441 N   0  0
    0.6983    6.6166   -1.1630 C   0  0
    1.4015    5.6151   -0.2184 C   0  0
   -0.9495    4.0576   -0.6493 C   0  0
   -1.3323    5.2909   -1.5210 C   0  0
   -1.3269    7.6893   -1.9880 C   0  0
    5.1071   -6.1557    1.1092 C   0  0
    6.0668   -6.9424    1.7792 C   0  0
    7.0645   -6.3306    2.5567 C   0  0
    7.0920   -4.9305    2.6678 C   0  0
    6.1338   -4.1485    1.9973 C   0  0
    8.2414   -7.2909    3.3618 Cl  0  0
    4.2767   -2.1655    1.8134 H   0  0
    3.5977   -5.3613   -1.0483 H   0  0
    2.0285   -3.9262   -2.2408 H   0  0
    2.7136   -0.7621    0.5971 H   0  0
    2.8011    0.0890   -2.7294 H   0  0
    3.9095    2.0115   -1.8209 H   0  0
    3.6941    4.2922   -0.9835 H   0  0
   -0.3805    1.4925   -1.5400 H   0  0
    1.0381    7.6096   -0.8674 H   0  0
    1.0444    6.5049   -2.1917 H   0  0
    2.3907    6.0044    0.0274 H   0  0
    0.8848    5.5806    0.7429 H   0  0
   -0.9880    4.3277    0.4061 H   0  0
   -1.7244    3.2979   -0.7678 H   0  0
   -1.1160    5.1023   -2.5722 H   0  0
   -2.4181    5.3584   -1.4722 H   0  0
   -2.4149    7.6968   -1.9210 H   0  0
   -1.0304    7.5452   -3.0277 H   0  0
   -0.9570    8.6573   -1.6496 H   0  0
    4.3549   -6.6684    0.5278 H   0  0
    6.0225   -8.0186    1.6828 H   0  0
    7.8447   -4.4296    3.2637 H   0  0
    6.2047   -3.0761    2.1108 H   0  0
  1  2  2  0
  1  7  1  0
  1 30  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  6  7  2  0
  6  8  1  0
  7 33  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 34  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 35  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_12

> <AbsoluteEnergy>
61.2588

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)c4ccc(Cl)cc4)cc2CC1

> <ConfNumber>
53

> <FitValue>
0.348757

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-1.08431

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.127386

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
3

> <HYDROPHOBAromatic_2_fit>
0.762245

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
12

> <HYDROPHOBIC_3_fit>
-0.304005

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
22

> <HYDROPHOBIC_4_fit>
0.847437

> <MapNumber>
1

> <MappedAtoms>
3,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
12,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
22,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
17,-2.029,1.555,-2.099,1.7,HBA_5.11
17,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.64969

> <pKi-5HT2c>
7.7

$$$$
Enclomiphene
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
    3.7101   -1.5044    0.2301 C   0  0
    2.4037   -1.2432   -0.4905 C   0  0
    4.1495   -2.9558    0.3107 C   0  0
    4.4451   -0.4751    0.7652 C   0  0
    2.3533   -0.3305   -1.5637 C   0  0
    1.2214   -1.8866   -0.0770 C   0  0
    4.1953   -3.7481   -0.8556 C   0  0
    4.5190   -3.5361    1.5442 C   0  0
    3.9277    0.9598    0.8436 C   0  0
    6.0563   -0.7344    1.3930 Cl  0  0
    1.1190    0.0373   -2.1197 C   0  0
   -0.0128   -1.5113   -0.6319 C   0  0
    4.6304   -5.0836   -0.7950 C   0  0
    4.9577   -4.8713    1.6027 C   0  0
    2.5961    1.2480    1.2316 C   0  0
    4.7816    2.0425    0.5287 C   0  0
   -0.0838   -0.4996   -1.6065 C   0  0
    5.0204   -5.6423    0.4327 C   0  0
    2.1240    2.5714    1.2654 C   0  0
    4.3182    3.3679    0.5907 C   0  0
   -1.2943   -0.0886   -1.9690 O   0  0
    2.9888    3.6336    0.9564 C   0  0
   -1.5314    1.1534   -2.6478 C   0  0
   -2.7271    1.8745   -1.9955 C   0  0
   -2.4429    2.4266   -0.6515 N   0  0
   -2.3249    1.3999    0.4027 C   0  0
   -1.3670    3.4403   -0.5905 C   0  0
   -2.6614    1.9596    1.7916 C   0  0
   -1.5587    4.5824   -1.6042 C   0  0
    3.2638    0.0990   -1.9561 H   0  0
    1.2476   -2.6595    0.6776 H   0  0
    3.8992   -3.3370   -1.8092 H   0  0
    4.4719   -2.9667    2.4608 H   0  0
    1.1189    0.7426   -2.9355 H   0  0
   -0.9178   -1.9946   -0.2946 H   0  0
    4.6630   -5.6768   -1.6974 H   0  0
    5.2465   -5.3044    2.5498 H   0  0
    1.9168    0.4569    1.5129 H   0  0
    5.8067    1.8710    0.2321 H   0  0
    5.3666   -6.6652    0.4762 H   0  0
    1.0968    2.7738    1.5338 H   0  0
    4.9812    4.1874    0.3530 H   0  0
    2.6284    4.6510    1.0007 H   0  0
   -1.7374    0.9280   -3.6951 H   0  0
   -0.6682    1.8166   -2.6286 H   0  0
   -3.5840    1.2013   -1.9346 H   0  0
   -3.0469    2.6866   -2.6486 H   0  0
   -1.3226    0.9740    0.4027 H   0  0
   -3.0176    0.5841    0.1974 H   0  0
   -0.3952    2.9681   -0.7420 H   0  0
   -1.3475    3.8763    0.4068 H   0  0
   -3.6252    2.4684    1.7904 H   0  0
   -1.9084    2.6658    2.1440 H   0  0
   -2.7155    1.1556    2.5262 H   0  0
   -2.5780    4.9679   -1.5732 H   0  0
   -1.3559    4.2587   -2.6269 H   0  0
   -0.8862    5.4143   -1.3906 H   0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  2  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  2  0
  7 13  1  0
  8 14  2  0
  9 15  2  0
  9 16  1  0
 11 17  2  0
 13 18  2  0
 15 19  1  0
 16 20  2  0
 17 21  1  0
 19 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 12 17  1  0
 14 18  1  0
 20 22  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END
> <Name>
Enclomiphene

> <AbsoluteEnergy>
69.507

> <Canonical_Smiles>
CCN(CC)CCOc1ccc(cc1)\C(=C(\Cl)/c2ccccc2)\c3ccccc3

> <ConfNumber>
45

> <FitValue>
0.0644199

> <HBA_5>
1

> <HBA_5_atom>
21

> <HBA_5_fit>
0.172869

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
14

> <HYDROPHOBAromatic_2_fit>
-0.00378983

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
9

> <HYDROPHOBIC_3_fit>
-0.0827784

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
29

> <HYDROPHOBIC_4_fit>
0.223118

> <MapNumber>
1

> <MappedAtoms>
25,-4.241,2.093,-0.148,1.7,PosIonizable_1.11
14,6.2,-5.2,1.2,1.7,HYDROPHOBAromatic_2.11
9,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
29,-0.38,5.48,-1.38,1.7,HYDROPHOBIC_4.11
21,-2.029,1.555,-2.099,1.7,HBA_5.11
21,-2.86,-1.28,-2.7,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C26H28NOCl

> <Molecular_Weight>
405.97

> <Pharmprint>
'111110'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
25

> <PosIonizable_1_fit>
-0.244999

> <RelativeEnergy>
5.63544

> <activityclass>
EstrogenAntagonist

> <cas_rn>
15690-57-0

$$$$
sulfonamide5HT2c_13
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
    3.1335   -2.7464    0.8224 C   0  0
    4.1813   -3.3372    0.0738 C   0  0
    5.2653   -4.1057    0.7283 C   0  0
    4.1684   -3.1780   -1.3358 C   0  0
    3.1330   -2.4754   -1.9757 C   0  0
    2.0859   -1.9182   -1.2205 C   0  0
    2.1039   -2.0325    0.1817 C   0  0
    0.7762   -1.0960   -2.0106 S   0  0
    1.2845    0.3749   -2.5294 N   0  0
    1.3456    1.5101   -1.7851 C   0  0
    0.4053   -1.8660   -3.1869 O   0  0
    1.2514    1.4988   -0.3639 C   0  0
    1.3135    2.6997    0.3810 C   0  0
    1.4567    3.9465   -0.2819 C   0  0
    1.5347    3.9787   -1.6982 C   0  0
    1.4997    2.7665   -2.4361 C   0  0
   -0.3416   -0.9286   -1.0924 O   0  0
   -0.4089    6.0244   -1.0146 N   0  0
    0.3199    6.1824    0.2608 C   0  0
    1.5213    5.2242    0.4810 C   0  0
    1.6434    5.2947   -2.3814 C   0  0
    0.3652    6.1645   -2.2694 C   0  0
   -1.6371    6.8267   -1.0537 C   0  0
    5.0114   -4.9176    1.8598 C   0  0
    6.0417   -5.6648    2.4533 C   0  0
    7.3453   -5.6129    1.9352 C   0  0
    7.6217   -4.7952    0.8213 C   0  0
    6.5867   -4.0484    0.2275 C   0  0
    8.3000   -6.3433    2.5102 F   0  0
    9.2120   -4.6962    0.1768 Cl  0  0
    3.1025   -2.8308    1.9005 H   0  0
    4.9503   -3.5984   -1.9573 H   0  0
    3.1414   -2.3675   -3.0519 H   0  0
    1.3221   -1.5818    0.7748 H   0  0
    1.6224    0.4063   -3.4717 H   0  0
    1.1293    0.5770    0.1852 H   0  0
    1.2508    2.6588    1.4604 H   0  0
    1.5843    2.8107   -3.5146 H   0  0
    0.6508    7.2167    0.3676 H   0  0
   -0.3845    6.0069    1.0766 H   0  0
    2.4441    5.7411    0.2155 H   0  0
    1.6253    5.0256    1.5505 H   0  0
    1.8928    5.1585   -3.4354 H   0  0
    2.4935    5.8397   -1.9688 H   0  0
   -0.2854    5.8960   -3.1009 H   0  0
    0.6261    7.2144   -2.4189 H   0  0
   -2.2537    6.6196   -0.1786 H   0  0
   -2.2225    6.5836   -1.9401 H   0  0
   -1.3979    7.8942   -1.0689 H   0  0
    4.0213   -4.9861    2.2869 H   0  0
    5.8260   -6.2835    3.3138 H   0  0
    6.8167   -3.4223   -0.6241 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 36  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 38  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 18  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 30  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_13

> <AbsoluteEnergy>
59.7145

> <Canonical_Smiles>
CN1CCc2ccc(NS(=O)(=O)c3ccc(cc3)c4ccc(F)c(Cl)c4)cc2CC1

> <ConfNumber>
40

> <FitValue>
0.000772099

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.889081

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.0527968

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0.860773

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
7

> <HYDROPHOBIC_3_fit>
-0.457164

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.433447

> <MapNumber>
1

> <MappedAtoms>
7,2.98,1.56,-0.3,1.7,HYDROPHOBIC_3.11
17,-2.029,1.555,-2.099,1.7,HBA_5.11
17,-2.86,-1.28,-2.7,2.3,HBA_5.21
11,1.094,-2.164,-1.373,1.7,HBA_6.11
11,0.74,-5.12,-1.9,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBAromatic_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.43657

> <pKi-5HT2c>
7.5

$$$$
