THIORIDAZINE
  SciTegic09262222253D

 51 54  0  0  1  0            999 V2000
   -1.0090    0.0388  -11.6400 C   0  0
   -0.6754    0.0464  -10.2684 C   0  0
   -1.6790   -0.1387   -9.2830 C   0  0
   -2.3523   -0.1410  -12.0281 C   0  0
   -3.3266   -0.3131  -11.0223 C   0  0
   -3.0578   -0.3430   -9.6210 C   0  0
   -4.0020   -0.5582   -8.6133 N   0  0
   -4.8971   -0.4833  -11.5747 S   0  0
   -5.9147   -0.4884  -10.2449 C   0  0
   -5.3619   -0.4990   -8.9239 C   0  0
   -6.3398   -0.4578   -7.8750 C   0  0
   -7.7251   -0.4626   -8.1707 C   0  0
   -8.2281   -0.4678   -9.4915 C   0  0
   -7.2956   -0.4782  -10.5500 C   0  0
   -3.5459   -0.8733   -7.1993 C   0  0
   -8.7874   -0.4656   -6.8388 S   0  0
  -10.4347   -0.6259   -7.4388 C   0  0
   -3.2967    0.3931   -6.3369 C   0  0
   -2.5186    0.1305   -5.0111 C   0  0  3  0  0  0
   -3.4124    0.0196   -3.8244 N   0  0
   -2.6760   -0.1652   -2.5552 C   0  0
   -1.6610    0.9574   -2.3051 C   0  0
   -0.6959    1.0893   -3.4820 C   0  0
   -1.4833    1.2574   -4.7855 C   0  0
   -4.4444   -1.0140   -3.9630 C   0  0
   -0.2411    0.1687  -12.3887 H   0  0
    0.3527    0.1915   -9.9688 H   0  0
   -1.3394   -0.1152   -8.2585 H   0  0
   -2.6245   -0.1439  -13.0737 H   0  0
   -6.0594   -0.4240   -6.8338 H   0  0
   -9.2827   -0.4638   -9.7159 H   0  0
   -7.6372   -0.4780  -11.5739 H   0  0
   -4.2475   -1.5444   -6.7033 H   0  0
   -2.6420   -1.4824   -7.2341 H   0  0
  -11.1361   -0.7477   -6.6082 H   0  0
  -10.5209   -1.4852   -8.1082 H   0  0
  -10.7183    0.2634   -8.0075 H   0  0
   -2.7223    1.0986   -6.9376 H   0  0
   -4.2344    0.9128   -6.1380 H   0  0
   -1.9608   -0.8040   -5.1092 H   0  0
   -3.3827   -0.1928   -1.7237 H   0  0
   -2.1666   -1.1312   -2.5699 H   0  0
   -2.1851    1.9025   -2.1505 H   0  0
   -1.1047    0.7584   -1.3879 H   0  0
   -0.0280    1.9373   -3.3285 H   0  0
   -0.0681    0.2000   -3.5440 H   0  0
   -0.7841    1.2900   -5.6215 H   0  0
   -1.9920    2.2243   -4.7722 H   0  0
   -5.1395   -0.7599   -4.7589 H   0  0
   -3.9921   -1.9824   -4.1811 H   0  0
   -5.0259   -1.1020   -3.0442 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>
61.4753

> <Canonical_Smiles>
CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1

> <ConfNumber>
9

> <FitValue>
3.27414

> <HBA_5>
1

> <HBA_5_atom>
16

> <HBA_5_fit>
0.970783

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
9

> <HYDROPHOBIC_2_fit>
0.580125

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
10

> <HYDROPHOBIC_3_fit>
0.945435

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <LogP>
5.9

> <MapNumber>
1

> <MappedAtoms>
21,-2.981,0.07,-3.151,1.7,PosIonizable_1.11
9,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
10,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
16,-8.649,-0.419,-6.641,1.7,HBA_5.11
16,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C21H26N2S2

> <Molecular_Weight>
370.585

> <Pharmprint>
'111010'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
21

> <PosIonizable_1_fit>
0.777798

> <RelativeEnergy>
2.12794

> <activityclass>
Antipsychotic

> <cas_rn>
50-52-2

$$$$
QUAZEPAM
  SciTegic09262222253D

 36 38  0  0  0  0            999 V2000
   -7.3486   -0.7735  -11.8337 C   0  0
   -8.6094   -0.9956  -11.2523 C   0  0
   -8.7306   -1.0242   -9.8478 C   0  0
   -6.2183   -0.5820  -11.0145 C   0  0
   -7.6028   -0.8300   -8.9992 C   0  0
   -6.2974   -0.5984   -9.5877 C   0  0
   -5.1277   -0.4240   -8.8679 N   0  0
   -7.8466   -0.8863   -7.5026 C   0  0
   -5.0671    0.2531   -7.6539 C   0  0
   -7.2574   -0.0963   -6.6719 N   0  0
   -6.2964    0.9233   -7.0991 C   0  0
   -8.8299   -1.9087   -6.9522 C   0  0
   -8.8075   -3.2272   -7.4596 C   0  0
   -9.6956   -4.2007   -6.9754 C   0  0
  -10.6209   -3.8706   -5.9749 C   0  0
  -10.6581   -2.5662   -5.4589 C   0  0
   -9.7730   -1.5860   -5.9413 C   0  0
   -3.6558    0.3484   -6.7438 S   0  0
   -9.9891   -1.2280  -12.2424 Cl  0  0
   -3.8342   -1.0112   -9.3785 C   0  0
   -2.8257    0.0086   -9.9862 C   0  0
   -3.3948    0.7863  -10.9600 F   0  0
   -1.7946   -0.7048  -10.5476 F   0  0
   -9.8527   -0.3575   -5.4315 F   0  0
   -2.3004    0.8365   -9.0298 F   0  0
   -7.2348   -0.7479  -12.9088 H   0  0
   -9.7075   -1.1936   -9.4169 H   0  0
   -5.2876   -0.4256  -11.5327 H   0  0
   -6.0296    1.5341   -6.2367 H   0  0
   -6.7479    1.5934   -7.8342 H   0  0
   -8.1013   -3.5075   -8.2283 H   0  0
   -9.6661   -5.2043   -7.3743 H   0  0
  -11.3038   -4.6193   -5.6018 H   0  0
  -11.3736   -2.3181   -4.6880 H   0  0
   -4.0450   -1.7882  -10.1162 H   0  0
   -3.3510   -1.5554   -8.5655 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>
3.26714

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
0.633466

> <HBA_6>
1

> <HBA_6_atom>
18

> <HBA_6_fit>
0.819291

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
1

> <HYDROPHOBIC_2_fit>
0.943719

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
23

> <HYDROPHOBIC_3_fit>
0.870666

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <LogP>
4.03

> <MapNumber>
1

> <MappedAtoms>
1,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
23,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
10,-8.649,-0.419,-6.641,1.7,HBA_5.11
10,-7.56,-0.18,-3.84,2.3,HBA_5.21
18,-3.58,-0.074,-6.842,1.7,HBA_6.11
18,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11

> <MappingID>
1

> <Molecular_Formula>
C17H11N2F4SCl

> <Molecular_Weight>
386.8

> <Pharmprint>
'011011'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
1.90804

> <activityclass>
Benzodiazepine

> <cas_rn>
36735-22-5

$$$$
sulfonamide5HT2c_24
  SciTegic09262222253D

 62 65  0  0  0  0            999 V2000
   -7.8744   -0.5967   -4.9579 C   0  0
   -8.9201    0.0157   -5.6917 C   0  0
  -10.3435   -0.1666   -5.3019 C   0  0
   -8.5643    0.8079   -6.8123 C   0  0
   -7.2215    0.9772   -7.1822 C   0  0
   -6.2011    0.3548   -6.4462 C   0  0
   -6.5301   -0.4336   -5.3329 C   0  0
   -4.5511    0.5470   -6.9416 S   0  0
   -4.3758   -0.3690   -8.2815 N   0  0
   -3.4894   -0.1251   -9.2707 C   0  0
   -3.6513    0.0406   -5.9187 O   0  0
   -3.7276   -0.5389  -10.6237 C   0  0
   -2.7126   -0.3627  -11.5952 C   0  0
   -1.4960    0.2827  -11.2738 C   0  0
   -1.2825    0.7537   -9.9555 C   0  0
   -2.2727    0.5450   -8.9666 C   0  0
   -4.3283    1.9446   -7.2751 O   0  0
    1.1816   -0.5994  -10.6138 N   0  0
    0.8666   -0.3193  -12.0321 C   0  0
   -0.4348    0.4791  -12.2951 C   0  0
   -0.0111    1.4546   -9.6353 C   0  0
    1.2473    0.5526   -9.6896 C   0  0
    2.3610   -1.4613  -10.4853 C   0  0
  -11.3324    0.7788   -5.6710 C   0  0
  -12.6773    0.6024   -5.3086 C   0  0
  -13.0656   -0.5219   -4.5615 C   0  0
  -12.1018   -1.4690   -4.1805 C   0  0
  -10.7572   -1.2945   -4.5491 C   0  0
  -14.7075   -0.7359   -4.1165 Cl  0  0
   -4.8712   -1.0979  -11.0928 O   0  0
   -6.1911   -0.6544  -10.7262 C   0  0
   -6.3462    0.8645  -10.9250 C   0  0
   -7.1938   -1.4256  -11.5906 C   0  0
   -8.0729   -1.2053   -4.0878 H   0  0
   -9.3084    1.3014   -7.4184 H   0  0
   -6.9729    1.5863   -8.0392 H   0  0
   -5.7537   -0.9171   -4.7604 H   0  0
   -4.9090   -1.2145   -8.3254 H   0  0
   -2.8764   -0.7189  -12.6016 H   0  0
   -2.0759    0.9031   -7.9657 H   0  0
    1.7081    0.1962  -12.4964 H   0  0
    0.7765   -1.2743  -12.5523 H   0  0
   -0.8087    0.2291  -13.2896 H   0  0
   -0.2014    1.5434  -12.3548 H   0  0
   -0.0687    1.9251   -8.6527 H   0  0
    0.1112    2.2894  -10.3269 H   0  0
    1.4164    0.1667   -8.6825 H   0  0
    2.1208    1.1609   -9.9272 H   0  0
    2.2388   -2.3668  -11.0800 H   0  0
    3.2561   -0.9369  -10.8248 H   0  0
    2.5042   -1.7597   -9.4456 H   0  0
  -11.0856    1.6647   -6.2376 H   0  0
  -13.4069    1.3410   -5.6105 H   0  0
  -12.3824   -2.3390   -3.6027 H   0  0
  -10.0578   -2.0564   -4.2387 H   0  0
   -6.4107   -0.9205   -9.6971 H   0  0
   -5.6933    1.4304  -10.2602 H   0  0
   -6.1106    1.1528  -11.9491 H   0  0
   -7.3689    1.1810  -10.7162 H   0  0
   -7.0369   -1.2262  -12.6507 H   0  0
   -7.0957   -2.5011  -11.4355 H   0  0
   -8.2195   -1.1480  -11.3452 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>
66.6159

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

> <ConfNumber>
57

> <FitValue>
3.18334

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.725758

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
33

> <HYDROPHOBIC_2_fit>
0.68158

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
11

> <HYDROPHOBIC_3_fit>
0.803801

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.972206

> <MapNumber>
1

> <MappedAtoms>
33,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
11,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
11,-3.58,-0.074,-6.842,1.7,HBA_6.11
11,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011101'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.5397

> <pKi-5HT2c>
7.4

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

 64 66  0  0  1  0            999 V2000
   -7.9297   -0.1933   -7.2022 C   0  0  2  0  0  0
   -6.4214    0.0203   -7.0720 C   0  0
   -8.3288   -0.2596   -8.6781 C   0  0
   -8.7748    0.9158   -6.4705 C   0  0
   -8.2278   -1.4011   -6.4846 O   0  0
   -5.8839    1.1060   -6.3444 C   0  0
   -5.5140   -0.8894   -7.6678 C   0  0
   -8.0752    0.8535   -9.5149 C   0  0
   -8.9549   -1.3946   -9.2512 C   0  0
  -10.2561    0.6670   -6.3767 C   0  0
   -4.5054    1.2060   -6.1149 C   0  0
   -4.1316   -0.7822   -7.4448 C   0  0
   -8.4363    0.8361  -10.8724 C   0  0
   -9.3118   -1.4126  -10.6093 C   0  0
  -11.1268    1.0675   -7.4072 C   0  0
  -10.7849    0.0263   -5.2393 C   0  0
   -3.6200    0.2308   -6.6174 C   0  0
   -9.0536   -0.2974  -11.4202 C   0  0
  -12.5059    0.8245   -7.3008 C   0  0
  -12.1618   -0.2155   -5.1350 C   0  0
   -2.3248    0.2182   -6.3193 O   0  0
  -13.0407    0.1820   -6.1685 C   0  0
   -1.8419    0.7389   -5.0709 C   0  0
  -14.3535   -0.0178   -6.1295 O   0  0
   -2.3465   -0.1320   -3.8911 C   0  0
  -14.9951   -0.6635   -5.0249 C   0  0
   -2.4372    0.5875   -2.6061 N   0  0
   -1.1706    1.1993   -2.1683 C   0  0
   -3.5758    1.5215   -2.5086 C   0  0
   -0.0425    0.1713   -2.0004 C   0  0
   -4.9377    0.8063   -2.5132 C   0  0
   -8.6173    1.8909   -6.9361 H   0  0
   -8.4169    1.0405   -5.4463 H   0  0
   -7.7678   -2.1639   -6.8739 H   0  0
   -6.5065    1.8856   -5.9331 H   0  0
   -5.8788   -1.6890   -8.2956 H   0  0
   -7.5988    1.7358   -9.1127 H   0  0
   -9.1752   -2.2722   -8.6630 H   0  0
   -4.1465    2.0451   -5.5398 H   0  0
   -3.4601   -1.4944   -7.9029 H   0  0
   -8.2370    1.6960  -11.4950 H   0  0
   -9.7866   -2.2873  -11.0302 H   0  0
  -10.7399    1.5629   -8.2851 H   0  0
  -10.1301   -0.2859   -4.4391 H   0  0
   -9.3306   -0.3121  -12.4635 H   0  0
  -13.1630    1.1350   -8.1006 H   0  0
  -12.5323   -0.7098   -4.2489 H   0  0
   -2.1128    1.7905   -4.9803 H   0  0
   -0.7528    0.7165   -5.1002 H   0  0
   -1.6830   -0.9892   -3.7779 H   0  0
   -3.3134   -0.5779   -4.1131 H   0  0
  -14.6153   -1.6805   -4.9097 H   0  0
  -16.0656   -0.7106   -5.2211 H   0  0
  -14.8325   -0.0933   -4.1082 H   0  0
   -1.3235    1.6864   -1.2047 H   0  0
   -0.8725    1.9810   -2.8668 H   0  0
   -3.5228    2.2663   -3.3014 H   0  0
   -3.5071    2.0714   -1.5695 H   0  0
    0.2604   -0.2592   -2.9555 H   0  0
   -0.3413   -0.6427   -1.3392 H   0  0
    0.8400    0.6419   -1.5668 H   0  0
   -4.9857    0.0454   -1.7348 H   0  0
   -5.1535    0.3257   -3.4670 H   0  0
   -5.7412    1.5183   -2.3267 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>
3.04676

> <HBA_5>
1

> <HBA_5_atom>
5

> <HBA_5_fit>
0.713995

> <HBA_6>
1

> <HBA_6_atom>
21

> <HBA_6_fit>
0.490946

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
13

> <HYDROPHOBIC_2_fit>
0.309669

> <HYDROPHOBIC_3>
0

> <HYDROPHOBIC_3_atom>
.

> <HYDROPHOBIC_3_fit>
0

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
26

> <HYDROPHOBIC_4_fit>
0.829888

> <MapNumber>
1

> <MappedAtoms>
27,-2.981,0.07,-3.151,1.7,PosIonizable_1.11
13,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
26,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
5,-8.649,-0.419,-6.641,1.7,HBA_5.11
5,-7.56,-0.18,-3.84,2.3,HBA_5.21
21,-3.58,-0.074,-6.842,1.7,HBA_6.11
21,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C27H33NO3

> <Molecular_Weight>
419.568

> <Pharmprint>
'110111'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
27

> <PosIonizable_1_fit>
0.70226

> <RelativeEnergy>
4.86014

> <activityclass>
EstrogenAntagonist

> <cas_rn>
67-98-1

> <nsc>
19857

$$$$
sulfonamide5HT2c_16
  SciTegic09262222253D

 49 52  0  0  0  0            999 V2000
   -6.5784   -1.2610   -7.4429 C   0  0
   -4.9144   -1.0236   -7.8243 S   0  0
   -4.8249   -0.1689   -9.2256 N   0  0
   -3.7393   -0.0588  -10.0378 C   0  0
   -4.3100   -2.3307   -8.0198 O   0  0
   -2.4659   -0.5729   -9.6740 C   0  0
   -1.3629   -0.4672  -10.5540 C   0  0
   -1.5028    0.1585  -11.8199 C   0  0
   -2.7600    0.6953  -12.1952 C   0  0
   -3.8603    0.5879  -11.3013 C   0  0
   -4.2927   -0.2399   -6.7698 O   0  0
   -0.6621    2.3982  -14.0761 N   0  0
    0.1194    1.6915  -13.0389 C   0  0
   -0.3455    0.2467  -12.7498 C   0  0
   -2.9214    1.3601  -13.5154 C   0  0
   -2.0678    2.6381  -13.6832 C   0  0
   -0.0069    3.6575  -14.4456 C   0  0
   -7.4298   -1.7862   -8.4285 C   0  0
   -8.7713   -1.8274   -7.9990 C   0  0
   -8.9067   -1.3206   -6.6927 C   0  0
   -7.4081   -0.9361   -5.9841 S   0  0
  -10.3022   -1.1765   -6.1934 C   0  0
  -11.1799   -0.3866   -6.9596 C   0  0
  -12.5098   -0.2013   -6.5576 C   0  0
  -12.9787   -0.8080   -5.3780 C   0  0
  -12.1090   -1.5978   -4.6028 C   0  0
  -10.7705   -1.7830   -5.0060 C   0  0
  -14.6070   -0.5866   -4.8847 Cl  0  0
   -5.6408    0.3643   -9.4571 H   0  0
   -2.3104   -1.0557   -8.7199 H   0  0
   -0.4080   -0.8691  -10.2510 H   0  0
   -4.8122    1.0071  -11.6005 H   0  0
    1.1540    1.6288  -13.3787 H   0  0
    0.1455    2.2856  -12.1227 H   0  0
    0.4997   -0.3022  -12.3304 H   0  0
   -0.5823   -0.2700  -13.6817 H   0  0
   -2.7027    0.6483  -14.3135 H   0  0
   -3.9686    1.6328  -13.6588 H   0  0
   -2.1033    3.2560  -12.7842 H   0  0
   -2.5399    3.2319  -14.4683 H   0  0
   -0.5517    4.1481  -15.2526 H   0  0
    0.0377    4.3354  -13.5920 H   0  0
    1.0086    3.4702  -14.7960 H   0  0
   -7.1008   -2.1120   -9.4059 H   0  0
   -9.5788   -2.1938   -8.6209 H   0  0
  -10.8355    0.0878   -7.8671 H   0  0
  -13.1651    0.4096   -7.1623 H   0  0
  -12.4555   -2.0699   -3.6942 H   0  0
  -10.1061   -2.3880   -4.4071 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>
42.3089

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

> <ConfNumber>
22

> <FitValue>
3.02359

> <HBA_5>
1

> <HBA_5_atom>
21

> <HBA_5_fit>
0.482935

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.816193

> <HYDROPHOBIC_2>
0

> <HYDROPHOBIC_2_atom>
.

> <HYDROPHOBIC_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
7

> <HYDROPHOBIC_3_fit>
0.863311

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
26

> <HYDROPHOBIC_4_fit>
0.861148

> <MapNumber>
1

> <MappedAtoms>
7,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
26,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
21,-8.649,-0.419,-6.641,1.7,HBA_5.11
21,-7.56,-0.18,-3.84,2.3,HBA_5.21
11,-3.58,-0.074,-6.842,1.7,HBA_6.11
11,-0.66,0.16,-7.52,2.3,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>
4.12978

> <pKi-5HT2c>
6.9

$$$$
sulfonamide5HT2c_15
  SciTegic09262222253D

 55 58  0  0  0  0            999 V2000
   -6.4736   -0.1413   -9.3561 C   0  0
   -5.2367    0.5409   -9.1203 C   0  0
   -4.0195    0.3973   -9.9832 C   0  0
   -5.1677    1.3944   -7.9922 C   0  0
   -6.2531    1.5300   -7.0985 C   0  0
   -7.4529    0.8084   -7.3033 C   0  0
   -7.5453   -0.0163   -8.4364 C   0  0
   -8.8207    0.8794   -6.1887 S   0  0
  -10.2206    1.1110   -7.0350 N   0  0
  -11.5304    0.9408   -6.6457 C   0  0
   -8.9074   -0.3936   -5.4945 O   0  0
  -12.5471    1.2818   -7.5828 C   0  0
  -13.9190    1.1612   -7.2723 C   0  0
  -14.3325    0.6910   -6.0043 C   0  0
  -13.3576    0.3215   -5.0473 C   0  0
  -11.9616    0.4480   -5.3693 C   0  0
   -8.6559    2.0140   -5.2958 O   0  0
  -16.1265   -1.4724   -4.1672 N   0  0
  -16.2665   -0.8712   -5.5137 C   0  0
  -15.7796    0.5855   -5.6729 C   0  0
  -13.8436   -0.1805   -3.7247 C   0  0
  -14.6758   -1.5002   -3.7721 C   0  0
  -16.6533   -2.8404   -4.1163 C   0  0
   -3.6397   -0.8582  -10.5202 C   0  0
   -2.4920   -0.9986  -11.3242 C   0  0
   -1.6824    0.1147  -11.6037 C   0  0
   -2.0296    1.3696  -11.0797 C   0  0
   -3.1827    1.5109  -10.2819 C   0  0
   -0.2727   -0.0531  -12.5765 Cl  0  0
   -6.7116   -0.9991  -10.5627 C   0  0
   -4.2740    1.9628   -7.7792 H   0  0
   -6.1630    2.1890   -6.2469 H   0  0
   -8.4590   -0.5661   -8.6068 H   0  0
  -10.0712    1.5086   -7.9427 H   0  0
  -12.2863    1.6477   -8.5671 H   0  0
  -14.6536    1.4344   -8.0161 H   0  0
  -11.2296    0.1671   -4.6272 H   0  0
  -17.3278   -0.8854   -5.7656 H   0  0
  -15.7910   -1.5175   -6.2563 H   0  0
  -16.3659    1.0535   -6.4664 H   0  0
  -16.0062    1.1697   -4.7786 H   0  0
  -14.4105    0.6033   -3.2203 H   0  0
  -12.9777   -0.3554   -3.0845 H   0  0
  -14.1484   -2.2179   -4.4056 H   0  0
  -14.6257   -1.9265   -2.7689 H   0  0
  -16.5594   -3.2478   -3.1088 H   0  0
  -16.1183   -3.4906   -4.8106 H   0  0
  -17.7107   -2.8461   -4.3832 H   0  0
   -4.2193   -1.7467  -10.3192 H   0  0
   -2.2408   -1.9730  -11.7212 H   0  0
   -1.4185    2.2382  -11.2821 H   0  0
   -3.4197    2.4938   -9.9008 H   0  0
   -6.3971   -2.0257  -10.3718 H   0  0
   -6.1876   -0.6198  -11.4405 H   0  0
   -7.7692   -1.0283  -10.8278 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>
65.1633

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

> <ConfNumber>
44

> <FitValue>
2.92791

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.556958

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
30

> <HYDROPHOBIC_2_fit>
0.739358

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
26

> <HYDROPHOBIC_3_fit>
0.718754

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
22

> <HYDROPHOBIC_4_fit>
0.912843

> <MapNumber>
1

> <MappedAtoms>
30,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
26,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
22,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
11,-8.649,-0.419,-6.641,1.7,HBA_5.11
11,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.53632

> <pKi-5HT2c>
7.3

$$$$
sulfonamide5HT2c_22
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
  -11.5445   -0.7574   -6.6210 C   0  0
  -12.1203   -0.1257   -5.4883 C   0  0
  -13.5147   -0.4356   -5.0527 C   0  0
  -11.3177    0.8103   -4.7847 C   0  0
  -10.0024    1.1012   -5.1958 C   0  0
   -9.4485    0.4594   -6.3185 C   0  0
  -10.2275   -0.4777   -7.0224 C   0  0
   -7.8050    0.7920   -6.8078 S   0  0
   -7.6792    0.5794   -8.4321 N   0  0
   -6.5515    0.2159   -9.1067 C   0  0
   -6.9441   -0.1641   -6.1308 O   0  0
   -6.6137   -0.3962  -10.3997 C   0  0
   -5.4260   -0.7982  -11.0556 C   0  0
   -4.1481   -0.6092  -10.4716 C   0  0
   -4.0668    0.0319   -9.1982 C   0  0
   -5.2638    0.4328   -8.5411 C   0  0
   -7.4790    2.1791   -6.5142 O   0  0
   -1.3586    0.6793  -10.6397 N   0  0
   -1.5376   -0.7656  -10.8208 C   0  0
   -2.9788   -1.1163  -11.2575 C   0  0
   -2.7649    0.2824   -8.5251 C   0  0
   -1.7714    1.1776   -9.3087 C   0  0
   -0.0369    1.1847  -11.0294 C   0  0
  -14.1704   -1.6224   -5.4767 C   0  0
  -15.4846   -1.9161   -5.0758 C   0  0
  -16.1781   -1.0349   -4.2304 C   0  0
  -15.5506    0.1424   -3.7917 C   0  0
  -14.2390    0.4399   -4.2014 C   0  0
  -17.7821   -1.3945   -3.7357 Cl  0  0
   -8.1010   -0.6938  -11.2293 Cl  0  0
  -12.0946   -1.4719   -7.2168 H   0  0
  -11.6821    1.3284   -3.9111 H   0  0
   -9.4147    1.8197   -4.6420 H   0  0
   -9.8232   -0.9936   -7.8805 H   0  0
   -8.4981    0.8035   -8.9628 H   0  0
   -5.4855   -1.2672  -12.0302 H   0  0
   -5.1778    0.9191   -7.5791 H   0  0
   -0.8746   -1.1130  -11.6146 H   0  0
   -1.2168   -1.3139   -9.9359 H   0  0
   -3.0952   -0.7615  -12.2841 H   0  0
   -3.0564   -2.2050  -11.3197 H   0  0
   -2.9300    0.7639   -7.5593 H   0  0
   -2.3149   -0.6737   -8.2635 H   0  0
   -2.1761    2.1828   -9.4231 H   0  0
   -0.8857    1.2845   -8.6796 H   0  0
   -0.0001    2.2692  -10.9272 H   0  0
    0.7414    0.7469  -10.4037 H   0  0
    0.1714    0.9345  -12.0699 H   0  0
  -13.6857   -2.3428   -6.1183 H   0  0
  -15.9518   -2.8275   -5.4241 H   0  0
  -16.0683    0.8309   -3.1397 H   0  0
  -13.8113    1.3639   -3.8404 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>
63.972

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

> <ConfNumber>
28

> <FitValue>
2.87515

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.341549

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
1

> <HYDROPHOBIC_2_fit>
0.705745

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
.

> <HYDROPHOBIC_3_fit>
0.858657

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.969198

> <MapNumber>
1

> <MappedAtoms>
1,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
11,-8.649,-0.419,-6.641,1.7,HBA_5.11
11,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.52444

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_25
  SciTegic09262222253D

 60 63  0  0  0  0            999 V2000
   -8.0705    0.7931   -6.6932 C   0  0
   -8.5143   -0.0979   -5.6868 C   0  0
   -9.9553   -0.2365   -5.3740 C   0  0
   -7.5410   -0.8510   -4.9849 C   0  0
   -6.1762   -0.7210   -5.2813 C   0  0
   -5.7564    0.1612   -6.2894 C   0  0
   -6.7051    0.9286   -6.9864 C   0  0
   -4.0759    0.2721   -6.7060 S   0  0
   -3.7212   -0.6790   -7.9983 N   0  0
   -4.5014   -0.8212   -9.1004 C   0  0
   -3.2753   -0.1997   -5.5900 O   0  0
   -4.0691   -0.4205  -10.4179 C   0  0
   -4.9884   -0.5593  -11.4979 C   0  0
   -6.2928   -1.0698  -11.3064 C   0  0
   -6.6899   -1.5130  -10.0267 C   0  0
   -5.7885   -1.4065   -8.9482 C   0  0
   -3.7793    1.6472   -7.0666 O   0  0
   -8.9218    0.0963  -10.9032 N   0  0
   -8.4310   -0.1404  -12.2819 C   0  0
   -7.2654   -1.1456  -12.4227 C   0  0
   -8.0504   -2.0817   -9.8375 C   0  0
   -9.2232   -1.0944  -10.0846 C   0  0
  -10.0191    1.0659  -10.9118 C   0  0
  -10.9414    0.0288   -6.3548 C   0  0
  -12.3078   -0.0821   -6.0531 C   0  0
  -12.7163   -0.4650   -4.7641 C   0  0
  -11.7527   -0.7455   -3.7821 C   0  0
  -10.3874   -0.6319   -4.0848 C   0  0
  -14.3832   -0.5886   -4.3893 Cl  0  0
   -2.8287    0.0931  -10.7001 N   0  0
   -2.1438    1.0678   -9.8107 C   0  0
   -2.1062   -0.2876  -11.9439 C   0  0
   -8.7646    1.3949   -7.2615 H   0  0
   -7.8164   -1.5494   -4.2084 H   0  0
   -5.4486   -1.3045   -4.7344 H   0  0
   -6.3877    1.6206   -7.7533 H   0  0
   -2.8048   -1.0788   -8.0295 H   0  0
   -4.7047   -0.2649  -12.4993 H   0  0
   -6.1124   -1.7882   -7.9903 H   0  0
   -9.2587   -0.4646  -12.9139 H   0  0
   -8.1000    0.8170  -12.6901 H   0  0
   -6.7667   -0.9898  -13.3811 H   0  0
   -7.6588   -2.1611  -12.4860 H   0  0
   -8.1471   -2.4969   -8.8315 H   0  0
   -8.1544   -2.9434  -10.4977 H   0  0
   -9.5609   -0.7450   -9.1079 H   0  0
  -10.0639   -1.6289  -10.5272 H   0  0
   -9.7145    1.9801  -11.4201 H   0  0
  -10.8904    0.6569  -11.4253 H   0  0
  -10.3081    1.3289   -9.8930 H   0  0
  -10.6770    0.3210   -7.3594 H   0  0
  -13.0384    0.1305   -6.8203 H   0  0
  -12.0496   -1.0480   -2.7879 H   0  0
   -9.6836   -0.8531   -3.2945 H   0  0
   -1.5396    0.5553   -9.0626 H   0  0
   -1.4795    1.7095  -10.3917 H   0  0
   -2.8643    1.7190   -9.3171 H   0  0
   -2.3860    0.3810  -12.7602 H   0  0
   -1.0272   -0.2178  -11.7984 H   0  0
   -2.3334   -1.3146  -12.2369 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>
74.0377

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

> <ConfNumber>
51

> <FitValue>
2.863

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.402719

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
22

> <HYDROPHOBIC_2_fit>
0.669898

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
5

> <HYDROPHOBIC_3_fit>
0.886788

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.903598

> <MapNumber>
1

> <MappedAtoms>
22,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
5,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
11,-3.58,-0.074,-6.842,1.7,HBA_6.11
11,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011101'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.25144

> <pKi-5HT2c>
8.3

$$$$
HALOPERIDOL
  SciTegic09262222253D

 49 51  0  0  0  0            999 V2000
   -5.9118   -0.1350  -10.3864 C   0  0
   -7.2300   -0.5979  -10.2408 C   0  0
   -7.8356   -0.5984   -8.9735 C   0  0
   -7.1231   -0.1403   -7.8522 C   0  0
   -5.7964    0.3239   -7.9863 C   0  0
   -5.2016    0.3262   -9.2657 C   0  0
   -7.9043   -1.0351  -11.3018 F   0  0
   -5.0124    0.8134   -6.7909 C   0  0
   -5.6946    0.9598   -5.4413 C   0  0
   -3.8411    1.0948   -6.9077 O   0  0
   -4.8202    1.5269   -4.3008 C   0  0
   -4.4012    0.5127   -3.2141 C   0  0
   -3.3771   -0.4678   -3.6111 N   0  0
   -2.1163    0.1104   -4.0991 C   0  0
   -1.0240   -0.9676   -4.2041 C   0  0
   -1.4457   -2.1543   -5.1140 C   0  0
   -2.7758   -2.6976   -4.5145 C   0  0
   -3.8623   -1.6103   -4.3982 C   0  0
   -0.4575   -3.1662   -4.9473 O   0  0
   -1.5114   -1.7837   -6.5919 C   0  0
   -2.5724   -2.2161   -7.4227 C   0  0
   -2.6149   -1.8696   -8.7824 C   0  0
   -1.5978   -1.0782   -9.3403 C   0  0
   -0.5332   -0.6435   -8.5342 C   0  0
   -0.4893   -0.9986   -7.1763 C   0  0
   -1.6570   -0.6457  -10.9978 Cl  0  0
   -5.4397   -0.1319  -11.3582 H   0  0
   -8.8504   -0.9512   -8.8571 H   0  0
   -7.6141   -0.1535   -6.8907 H   0  0
   -4.1906    0.6836   -9.3986 H   0  0
   -6.5477    1.6270   -5.5732 H   0  0
   -6.1180    0.0020   -5.1374 H   0  0
   -3.9570    2.0724   -4.6822 H   0  0
   -5.4131    2.2893   -3.7941 H   0  0
   -4.0134    1.0710   -2.3613 H   0  0
   -5.2799   -0.0134   -2.8381 H   0  0
   -1.7866    0.8915   -3.4129 H   0  0
   -2.2733    0.5824   -5.0675 H   0  0
   -0.0848   -0.5117   -4.5162 H   0  0
   -0.8267   -1.3356   -3.1948 H   0  0
   -3.1546   -3.5588   -5.0655 H   0  0
   -2.5875   -3.0816   -3.5094 H   0  0
   -4.7440   -2.0347   -3.9168 H   0  0
   -4.1735   -1.2735   -5.3836 H   0  0
   -0.7507   -3.9805   -5.3897 H   0  0
   -3.3785   -2.8228   -7.0418 H   0  0
   -3.4382   -2.2178   -9.3900 H   0  0
    0.2594   -0.0357   -8.9474 H   0  0
    0.3501   -0.6563   -6.5911 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>
31.5125

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

> <ConfNumber>
23

> <FitValue>
2.81759

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.482115

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
2

> <HYDROPHOBIC_2_fit>
0.750921

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
26

> <HYDROPHOBIC_3_fit>
0.812164

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <LogP>
3.23

> <MapNumber>
1

> <MappedAtoms>
13,-2.981,0.07,-3.151,1.7,PosIonizable_1.11
2,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
26,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
10,-3.58,-0.074,-6.842,1.7,HBA_6.11
10,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C21H23NO2FCl

> <Molecular_Weight>
375.873

> <Pharmprint>
'111001'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
13

> <PosIonizable_1_fit>
0.772393

> <RelativeEnergy>
2.62776

> <activityclass>
Antipsychotic

> <cas_rn>
52-86-8

> <nsc>
170973

$$$$
Toremifene
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
   -3.4083   -1.3072  -12.8934 C   0  0
   -4.6858   -1.1281  -13.3584 C   0  0
   -3.0823   -1.0291  -11.4363 C   0  0
   -2.2562   -1.7750  -13.7776 C   0  0
   -5.1648   -1.7327  -14.6661 C   0  0
   -5.6939   -0.2835  -12.5718 C   0  0
   -2.0365   -0.1524  -11.0884 C   0  0
   -3.8308   -1.6397  -10.4101 C   0  0
   -1.2872   -2.6706  -13.2722 C   0  0
   -2.1268   -1.3244  -15.1137 C   0  0
   -5.9190   -0.9654  -15.5797 C   0  0
   -4.8602   -3.0737  -14.9894 C   0  0
   -6.8904   -1.0777  -12.0069 C   0  0
   -1.7824    0.1477   -9.7394 C   0  0
   -3.5804   -1.3337   -9.0625 C   0  0
   -0.2320   -3.1204  -14.0841 C   0  0
   -1.0778   -1.7843  -15.9288 C   0  0
   -6.3348   -1.5189  -16.8021 C   0  0
   -5.2761   -3.6268  -16.2127 C   0  0
   -7.4274   -0.4228  -10.4293 Cl  0  0
   -2.5635   -0.4166   -8.7134 C   0  0
   -0.1313   -2.6832  -15.4154 C   0  0
   -6.0101   -2.8470  -17.1210 C   0  0
   -2.3049   -0.0500   -7.4621 O   0  0
   -3.1046   -0.4725   -6.3498 C   0  0
   -2.5562    0.1937   -5.0762 C   0  0
   -3.3037   -0.1342   -3.8454 N   0  0
   -2.8213    0.6776   -2.7245 C   0  0
   -3.2568   -1.5680   -3.5318 C   0  0
   -6.0705    0.5208  -13.2042 H   0  0
   -5.1966    0.2695  -11.7762 H   0  0
   -1.4253    0.3006  -11.8557 H   0  0
   -4.6096   -2.3486  -10.6506 H   0  0
   -1.3456   -3.0266  -12.2535 H   0  0
   -2.8316   -0.6184  -15.5277 H   0  0
   -6.1816    0.0577  -15.3557 H   0  0
   -4.3034   -3.6922  -14.2998 H   0  0
   -6.6388   -2.1236  -11.8369 H   0  0
   -7.7406   -1.0511  -12.6921 H   0  0
   -0.9793    0.8259   -9.4886 H   0  0
   -4.1824   -1.8120   -8.3033 H   0  0
    0.5032   -3.8027  -13.6846 H   0  0
   -1.0001   -1.4427  -16.9512 H   0  0
   -6.9048   -0.9216  -17.4983 H   0  0
   -5.0302   -4.6492  -16.4550 H   0  0
    0.6737   -3.0375  -16.0419 H   0  0
   -6.3256   -3.2693  -18.0643 H   0  0
   -3.0594   -1.5603   -6.2808 H   0  0
   -4.1417   -0.1712   -6.5165 H   0  0
   -2.5824    1.2742   -5.2298 H   0  0
   -1.5056   -0.0725   -4.9485 H   0  0
   -2.9364    1.7390   -2.9464 H   0  0
   -1.7673    0.4744   -2.5255 H   0  0
   -3.3939    0.4580   -1.8227 H   0  0
   -2.2250   -1.9046   -3.4155 H   0  0
   -3.7345   -2.1535   -4.3164 H   0  0
   -3.7932   -1.7683   -2.6039 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>
65.1957

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

> <ConfNumber>
6

> <FitValue>
2.7886

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
24

> <HBA_6_fit>
0.338604

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
20

> <HYDROPHOBIC_2_fit>
0.985262

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
7

> <HYDROPHOBIC_3_fit>
0.682024

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <MapNumber>
1

> <MappedAtoms>
28,-2.981,0.07,-3.151,1.7,PosIonizable_1.11
20,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
7,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
24,-3.58,-0.074,-6.842,1.7,HBA_6.11
24,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C26H28NOCl

> <Molecular_Weight>
405.97

> <Pharmprint>
'111001'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
28

> <PosIonizable_1_fit>
0.782713

> <RelativeEnergy>
2.59773

> <activityclass>
EstrogenAntagonist

> <cas_rn>
89778-26-7

$$$$
sulfonamide5HT2c_18
  SciTegic09262222253D

 54 57  0  0  0  0            999 V2000
  -11.7932    0.7939   -7.1371 C   0  0
  -12.8428   -0.0536   -6.7241 C   0  0
  -14.2348    0.4742   -6.6124 C   0  0
  -12.5622   -1.4028   -6.4290 C   0  0
  -11.2531   -1.9048   -6.5662 C   0  0
  -10.2126   -1.0555   -7.0047 C   0  0
  -10.4896    0.2936   -7.2825 C   0  0
   -8.5798   -1.6109   -7.2335 S   0  0
   -8.3060   -1.5537   -8.8534 N   0  0
   -7.2098   -1.0963   -9.5232 C   0  0
   -8.4505   -2.9921   -6.8010 O   0  0
   -7.2952   -0.9402  -10.9346 C   0  0
   -6.2152   -0.4264  -11.6836 C   0  0
   -5.0114   -0.0500  -11.0433 C   0  0
   -4.8843   -0.2240   -9.6406 C   0  0
   -5.9752   -0.7591   -8.8958 C   0  0
   -7.7075   -0.6930   -6.5218 O   0  0
   -1.7659   -0.1819  -10.6791 N   0  0
   -2.6307   -0.3574  -11.8595 C   0  0
   -3.8955    0.5245  -11.8391 C   0  0
   -3.6188    0.1599   -8.9593 C   0  0
   -2.3827   -0.6482   -9.4169 C   0  0
   -0.4646   -0.8304  -10.8773 C   0  0
  -14.8685    1.3004   -7.5315 C   0  0
  -16.1227    1.5565   -7.0437 N   0  0
  -16.2837    0.9149   -5.8932 O   0  0
  -15.1379    0.2375   -5.5890 C   0  0
  -14.9860   -0.5920   -4.3286 C   0  0
  -14.3630    1.8681   -8.8478 C   0  0
  -11.9854    1.8353   -7.3475 H   0  0
  -13.3491   -2.0647   -6.0998 H   0  0
  -11.0481   -2.9401   -6.3384 H   0  0
   -9.6977    0.9504   -7.6100 H   0  0
   -9.0436   -1.9503   -9.4034 H   0  0
   -8.1987   -1.2091  -11.4655 H   0  0
   -6.3200   -0.3214  -12.7537 H   0  0
   -5.8362   -0.9014   -7.8361 H   0  0
   -2.0589   -0.0761  -12.7459 H   0  0
   -2.8804   -1.4132  -11.9896 H   0  0
   -4.2210    0.6719  -12.8710 H   0  0
   -3.6594    1.5248  -11.4724 H   0  0
   -3.4433    1.2285   -9.0920 H   0  0
   -3.7303    0.0225   -7.8823 H   0  0
   -2.6133   -1.7130   -9.4869 H   0  0
   -1.6384   -0.5595   -8.6231 H   0  0
    0.1942   -0.6327  -10.0305 H   0  0
   -0.5837   -1.9107  -10.9839 H   0  0
    0.0213   -0.4433  -11.7740 H   0  0
  -15.7410   -0.3097   -3.5958 H   0  0
  -15.1046   -1.6518   -4.5559 H   0  0
  -14.0013   -0.4369   -3.8851 H   0  0
  -14.0207    2.8942   -8.7085 H   0  0
  -13.5376    1.2762   -9.2418 H   0  0
  -15.1570    1.8679   -9.5963 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>
50.8599

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

> <ConfNumber>
32

> <FitValue>
2.77957

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.804364

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
12

> <HYDROPHOBIC_2_fit>
0.590602

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.3983

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
28

> <HYDROPHOBIC_4_fit>
0.986301

> <MapNumber>
1

> <MappedAtoms>
12,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
22,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
28,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
17,-8.649,-0.419,-6.641,1.7,HBA_5.11
17,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
3.99881

> <pKi-5HT2c>
6.4

$$$$
Raloxifene Hydorchloride
  SciTegic09262222253D

 61 65  0  0  0  0            999 V2000
   -3.9317   -0.1779   -9.7780 C   0  0
   -4.9534   -0.5940  -10.6996 C   0  0
   -2.7458   -0.1034  -10.5329 C   0  0
   -4.0859    0.1111   -8.2969 C   0  0
   -6.4016   -0.8048  -10.4180 C   0  0
   -4.5008   -0.8832  -12.3642 S   0  0
   -2.9378   -0.4481  -11.8661 C   0  0
   -1.4475    0.2694  -10.0670 C   0  0
   -5.3677   -0.0189   -7.5000 C   0  0
   -3.1041    0.4523   -7.6774 O   0  0
   -6.8496   -1.8679   -9.6059 C   0  0
   -7.3438    0.0886  -10.9653 C   0  0
   -1.8462   -0.4328  -12.7738 C   0  0
   -0.3564    0.2846  -10.9725 C   0  0
   -6.4997    0.7878   -7.7447 C   0  0
   -5.4321   -0.9799   -6.4740 C   0  0
   -8.2094   -1.9630   -9.2551 C   0  0
   -8.7037   -0.0171  -10.6222 C   0  0
   -0.5510   -0.0662  -12.3290 C   0  0
   -7.7006    0.5770   -7.0289 C   0  0
   -6.6231   -1.1818   -5.7570 C   0  0
   -9.1369   -1.0210   -9.7302 C   0  0
    0.4969   -0.0474  -13.1719 O   0  0
   -7.7807   -0.4339   -6.0425 C   0  0
  -10.3885   -1.0879   -9.3076 O   0  0
   -8.8833   -0.7387   -5.3589 O   0  0
  -10.2000   -0.2819   -5.7113 C   0  0
  -11.2047   -0.9467   -4.7394 C   0  0
  -12.6418   -0.7881   -5.0708 N   0  0
  -13.4765   -1.6057   -4.1631 C   0  0
  -13.0698    0.6248   -5.0778 C   0  0
  -14.9740   -1.5169   -4.5064 C   0  0
  -14.5612    0.7726   -5.4372 C   0  0
  -15.4561   -0.0641   -4.5185 C   0  0
   -1.2563    0.5439   -9.0429 H   0  0
   -6.1534   -2.6083   -9.2357 H   0  0
   -7.0328    0.8705  -11.6447 H   0  0
   -2.0048   -0.7023  -13.8080 H   0  0
    0.6270    0.5657  -10.6229 H   0  0
   -6.4569    1.5695   -8.4894 H   0  0
   -4.5644   -1.5775   -6.2346 H   0  0
   -8.5392   -2.7638   -8.6087 H   0  0
   -9.4164    0.6809  -11.0376 H   0  0
   -8.5569    1.1959   -7.2490 H   0  0
   -6.6499   -1.9301   -4.9779 H   0  0
    0.4052   -0.2805  -14.1053 H   0  0
  -11.0620   -0.4553   -9.5929 H   0  0
  -10.4143   -0.5734   -6.7407 H   0  0
  -10.2367    0.8060   -5.6386 H   0  0
  -11.0244   -0.5733   -3.7286 H   0  0
  -10.9757   -2.0136   -4.7081 H   0  0
  -13.1589   -2.6489   -4.2185 H   0  0
  -13.3156   -1.2818   -3.1332 H   0  0
  -12.4756    1.1852   -5.8002 H   0  0
  -12.8805    1.0661   -4.0978 H   0  0
  -15.5557   -2.0962   -3.7897 H   0  0
  -15.1499   -1.9675   -5.4848 H   0  0
  -14.8536    1.8220   -5.3840 H   0  0
  -14.7156    0.4637   -6.4720 H   0  0
  -15.4237    0.3410   -3.5064 H   0  0
  -16.4948   -0.0112   -4.8463 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>
148.127

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

> <ConfNumber>
106

> <FitValue>
2.75528

> <HBA_5>
1

> <HBA_5_atom>
26

> <HBA_5_fit>
0.0066503

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.490075

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
12

> <HYDROPHOBIC_2_fit>
0.800923

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
17

> <HYDROPHOBIC_3_fit>
0.601237

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
20

> <HYDROPHOBIC_4_fit>
0.8564

> <MapNumber>
1

> <MappedAtoms>
12,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
17,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
20,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
26,-8.649,-0.419,-6.641,1.7,HBA_5.11
26,-7.56,-0.18,-3.84,2.3,HBA_5.21
10,-3.58,-0.074,-6.842,1.7,HBA_6.11
10,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C28H28NO4SCl

> <Molecular_Weight>
510.058

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.02884

> <activityclass>
EstrogenAntagonist

> <cas_rn>
82640-04-8

$$$$
sulfonamide5HT2c_11
  SciTegic09262222253D

 54 56  0  0  0  0            999 V2000
  -12.2174    0.3917   -6.5299 C   0  0
  -12.9674   -0.6628   -5.9524 C   0  0
  -14.3886   -0.4579   -5.4537 C   0  0
  -14.5976   -0.6028   -3.9157 C   0  0
  -12.3642   -1.9343   -5.8588 C   0  0
  -11.0487   -2.1489   -6.3283 C   0  0
  -10.2988   -1.0911   -6.8920 C   0  0
  -10.9010    0.1754   -7.0001 C   0  0
  -16.0635   -0.8448   -3.4305 C   0  0
  -16.9611    0.4002   -3.3246 C   0  0
   -8.6348   -1.3161   -7.4209 S   0  0
   -8.4476   -1.0011   -9.0334 N   0  0
   -7.2504   -0.8778   -9.6999 C   0  0
   -7.8211   -0.3690   -6.6769 O   0  0
   -7.2344   -0.6432  -11.1099 C   0  0
   -6.0212   -0.4791  -11.8208 C   0  0
   -4.7814   -0.5402  -11.1472 C   0  0
   -4.7573   -0.8056   -9.7562 C   0  0
   -5.9830   -0.9748   -9.0462 C   0  0
   -8.2464   -2.6984   -7.2018 O   0  0
   -1.9025    0.7462  -10.2681 N   0  0
   -2.7621    0.9432  -11.4489 C   0  0
   -3.5165   -0.3251  -11.8960 C   0  0
   -3.4489   -0.9038   -9.0554 C   0  0
   -2.6469    0.4189   -9.0289 C   0  0
   -1.0259    1.9008  -10.0399 C   0  0
  -12.6536    1.3759   -6.6164 H   0  0
  -15.0206   -1.1872   -5.9639 H   0  0
  -14.7610    0.5174   -5.7714 H   0  0
  -14.1783    0.2628   -3.4018 H   0  0
  -14.0124   -1.4550   -3.5692 H   0  0
  -12.9116   -2.7592   -5.4269 H   0  0
  -10.6129   -3.1340   -6.2483 H   0  0
  -10.3505    0.9929   -7.4441 H   0  0
  -16.0194   -1.2954   -2.4385 H   0  0
  -16.5425   -1.5883   -4.0683 H   0  0
  -17.1329    0.8397   -4.3071 H   0  0
  -16.5032    1.1620   -2.6924 H   0  0
  -17.9317    0.1476   -2.8957 H   0  0
   -9.2923   -0.9567   -9.5713 H   0  0
   -8.1628   -0.5836  -11.6615 H   0  0
   -6.0538   -0.3017  -12.8865 H   0  0
   -5.9335   -1.1790   -7.9880 H   0  0
   -2.1260    1.2473  -12.2811 H   0  0
   -3.4466    1.7770  -11.2786 H   0  0
   -3.7318   -0.2306  -12.9627 H   0  0
   -2.8786   -1.2061  -11.8138 H   0  0
   -3.6152   -1.2211   -8.0244 H   0  0
   -2.8517   -1.7009   -9.5005 H   0  0
   -3.2932    1.2545   -8.7559 H   0  0
   -1.9222    0.3306   -8.2181 H   0  0
   -1.6090    2.7848   -9.7755 H   0  0
   -0.4457    2.1224  -10.9365 H   0  0
   -0.3211    1.6918   -9.2338 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>
40.2905

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

> <ConfNumber>
33

> <FitValue>
2.72815

> <HBA_5>
1

> <HBA_5_atom>
14

> <HBA_5_fit>
0.865972

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
15

> <HYDROPHOBIC_2_fit>
0.456647

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.456369

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
4

> <HYDROPHOBIC_4_fit>
0.949162

> <MapNumber>
1

> <MappedAtoms>
15,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
22,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
4,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
14,-8.649,-0.419,-6.641,1.7,HBA_5.11
14,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.54854

> <pKi-5HT2c>
8

$$$$
PIMOZIDE
  SciTegic09262222253D

 63 67  0  0  0  0            999 V2000
   -5.5175   -0.3890  -10.0697 C   0  0
   -6.7118   -0.4832  -10.8368 C   0  0
   -7.9785   -0.5398  -10.1947 C   0  0
   -5.5697   -0.3606   -8.6525 C   0  0
   -6.8407   -0.4069   -8.0326 C   0  0
   -8.0128   -0.4956   -8.7827 C   0  0
   -9.1924   -0.5252   -7.9073 N   0  0
   -8.5997   -0.4471   -6.6207 C   0  0
   -7.1823   -0.3747   -6.6043 N   0  0
   -9.2652   -0.4395   -5.6104 O   0  0
   -6.2893   -0.2758   -5.4378 C   0  0
   -5.5398    1.0711   -5.4265 C   0  0
   -4.4793    1.1437   -4.3229 C   0  0
   -3.5554    0.0117   -4.4451 N   0  0
   -4.2373   -1.2765   -4.2602 C   0  0
   -5.3181   -1.4735   -5.3363 C   0  0
   -2.3241    0.1640   -3.6606 C   0  0
   -1.1394   -0.5312   -4.3506 C   0  0
   -0.9816   -0.1596   -5.8451 C   0  0
   -1.5333   -1.2162   -6.8498 C   0  0
   -0.8266   -2.5414   -6.6992 C   0  0
   -1.5165   -0.7986   -8.3086 C   0  0
   -2.0552   -1.6668   -9.2875 C   0  0
   -2.0234   -1.3260  -10.6483 C   0  0
   -1.4730   -0.1000  -11.0521 C   0  0
   -0.9517    0.7823  -10.0926 C   0  0
   -0.9727    0.4351   -8.7316 C   0  0
   -1.5498   -3.7003   -6.3460 C   0  0
   -0.8920   -4.9356   -6.2253 C   0  0
    0.4928   -5.0222   -6.4445 C   0  0
    1.2220   -3.8697   -6.7857 C   0  0
    0.5645   -2.6368   -6.9123 C   0  0
   -1.4464    0.2238  -12.3424 F   0  0
    1.1152   -6.1934   -6.3305 F   0  0
   -4.5665   -0.3350  -10.5751 H   0  0
   -6.6502   -0.5097  -11.9158 H   0  0
   -8.8885   -0.6128  -10.7722 H   0  0
   -4.6591   -0.2988   -8.0760 H   0  0
  -10.1472   -0.5836   -8.2002 H   0  0
   -6.9075   -0.2957   -4.5398 H   0  0
   -6.2492    1.8899   -5.3053 H   0  0
   -5.0428    1.2428   -6.3822 H   0  0
   -3.9308    2.0819   -4.4224 H   0  0
   -4.9372    1.1410   -3.3331 H   0  0
   -3.5155   -2.0909   -4.3227 H   0  0
   -4.6770   -1.3155   -3.2632 H   0  0
   -4.8198   -1.6471   -6.2883 H   0  0
   -5.8780   -2.3857   -5.1241 H   0  0
   -2.0793    1.2213   -3.5558 H   0  0
   -2.4673   -0.2204   -2.6488 H   0  0
   -0.2312   -0.2354   -3.8236 H   0  0
   -1.2070   -1.6097   -4.2145 H   0  0
    0.0746    0.0211   -6.0452 H   0  0
   -1.4707    0.8017   -6.0123 H   0  0
   -2.5860   -1.3507   -6.6011 H   0  0
   -2.4988   -2.6084   -8.9972 H   0  0
   -2.4257   -2.0086  -11.3825 H   0  0
   -0.5329    1.7287  -10.3989 H   0  0
   -0.5618    1.1391   -8.0249 H   0  0
   -2.6141   -3.6476   -6.1695 H   0  0
   -1.4541   -5.8204   -5.9622 H   0  0
    2.2883   -3.9285   -6.9505 H   0  0
    1.1344   -1.7595   -7.1762 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>
67.8627

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

> <ConfNumber>
34

> <FitValue>
2.7126

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
0.659409

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
3

> <HYDROPHOBIC_2_fit>
0.846339

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
25

> <HYDROPHOBIC_3_fit>
0.901681

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <LogP>
6.3

> <MapNumber>
1

> <MappedAtoms>
17,-2.981,0.07,-3.151,1.7,PosIonizable_1.11
3,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
25,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
10,-8.649,-0.419,-6.641,1.7,HBA_5.11
10,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C28H29N3OF2

> <Molecular_Weight>
461.557

> <Pharmprint>
'111010'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
17

> <PosIonizable_1_fit>
0.30517

> <RelativeEnergy>
3.82572

> <activityclass>
Antipsychotic

> <cas_rn>
2062-78-4

> <nsc>
170984

$$$$
Enclomiphene
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
  -12.5861    0.6120   -8.5699 C   0  0
  -11.3247    0.1825   -7.8359 C   0  0
  -12.3727    0.9571  -10.0365 C   0  0
  -13.8123    0.7001   -7.9661 C   0  0
  -10.4375   -0.7257   -8.4480 C   0  0
  -11.0035    0.6936   -6.5605 C   0  0
  -13.2104    0.4254  -11.0404 C   0  0
  -11.3076    1.8056  -10.4144 C   0  0
  -14.0981    0.0921   -6.6069 C   0  0
  -15.1515    1.5280   -8.7228 Cl  0  0
   -9.2223   -1.0551   -7.8344 C   0  0
   -9.7869    0.3522   -5.9440 C   0  0
  -12.9855    0.7343  -12.3930 C   0  0
  -11.0789    2.1080  -11.7663 C   0  0
  -13.7032   -1.2326   -6.3129 C   0  0
  -14.7725    0.8385   -5.6155 C   0  0
   -8.8655   -0.4903   -6.5909 C   0  0
  -11.9188    1.5725  -12.7560 C   0  0
  -13.9748   -1.7963   -5.0555 C   0  0
  -15.0458    0.2728   -4.3596 C   0  0
   -7.6860   -0.7050   -6.0125 O   0  0
  -14.6477   -1.0440   -4.0790 C   0  0
   -6.5472   -1.1608   -6.7595 C   0  0
   -6.0798   -0.0656   -7.7494 C   0  0
   -5.2298   -0.5789   -8.8396 N   0  0
   -4.4090    0.4935   -9.4359 C   0  0
   -5.9580   -1.4066   -9.8271 C   0  0
   -3.3814   -0.0278  -10.4511 C   0  0
   -6.9255   -0.6114  -10.7231 C   0  0
  -10.6779   -1.1735   -9.4006 H   0  0
  -11.6803    1.3599   -6.0470 H   0  0
  -14.0308   -0.2287  -10.7822 H   0  0
  -10.6540    2.2325   -9.6671 H   0  0
   -8.5718   -1.7466   -8.3459 H   0  0
   -9.5567    0.7498   -4.9666 H   0  0
  -13.6338    0.3262  -13.1548 H   0  0
  -10.2585    2.7523  -12.0449 H   0  0
  -13.1904   -1.8281   -7.0536 H   0  0
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  -11.7436    1.8041  -13.7964 H   0  0
  -13.6670   -2.8086   -4.8400 H   0  0
  -15.5633    0.8510   -3.6077 H   0  0
  -14.8574   -1.4780   -3.1116 H   0  0
   -6.7799   -2.1177   -7.2246 H   0  0
   -5.7476   -1.3682   -6.0483 H   0  0
   -5.5225    0.6671   -7.1655 H   0  0
   -6.9151    0.4877   -8.1770 H   0  0
   -3.8652    1.0061   -8.6414 H   0  0
   -5.0530    1.2412   -9.8992 H   0  0
   -6.5029   -2.1985   -9.3182 H   0  0
   -5.2380   -1.9273  -10.4574 H   0  0
   -3.8597   -0.4265  -11.3466 H   0  0
   -2.7578   -0.8111  -10.0190 H   0  0
   -2.7218    0.7784  -10.7727 H   0  0
   -6.3994    0.1216  -11.3348 H   0  0
   -7.6850   -0.0846  -10.1459 H   0  0
   -7.4476   -1.2823  -11.4050 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>
66.9926

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

> <ConfNumber>
26

> <FitValue>
2.6974

> <HBA_5>
1

> <HBA_5_atom>
21

> <HBA_5_fit>
0.697712

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
29

> <HYDROPHOBIC_2_fit>
0.893153

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
28

> <HYDROPHOBIC_3_fit>
0.270327

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
22

> <HYDROPHOBIC_4_fit>
0.836205

> <MapNumber>
1

> <MappedAtoms>
29,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
28,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
22,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
21,-8.649,-0.419,-6.641,1.7,HBA_5.11
21,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C26H28NOCl

> <Molecular_Weight>
405.97

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
3.12101

> <activityclass>
EstrogenAntagonist

> <cas_rn>
15690-57-0

$$$$
sulfonamide5HT2c_12
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
  -12.2442    0.9000   -6.1740 C   0  0
  -12.6526   -0.2781   -5.4967 C   0  0
  -14.0398   -0.4238   -4.9659 C   0  0
  -11.6908   -1.3099   -5.3427 C   0  0
  -10.3789   -1.1629   -5.8307 C   0  0
   -9.9915    0.0194   -6.4816 C   0  0
  -10.9334    1.0437   -6.6644 C   0  0
   -8.3632    0.2065   -7.0719 S   0  0
   -8.3398   -0.2099   -8.6542 N   0  0
   -7.2145   -0.3166   -9.4105 C   0  0
   -7.9757    1.6038   -6.9656 O   0  0
   -7.3159   -0.7383  -10.7629 C   0  0
   -6.1653   -0.8827  -11.5682 C   0  0
   -4.8750   -0.6140  -11.0471 C   0  0
   -4.7502   -0.1694   -9.6989 C   0  0
   -5.9191   -0.0227   -8.9007 C   0  0
   -7.4872   -0.6936   -6.3393 O   0  0
   -2.0630    0.8647  -11.0766 N   0  0
   -2.8999    0.4881  -12.2135 C   0  0
   -3.6826   -0.8073  -11.9207 C   0  0
   -3.4150    0.1377   -9.1111 C   0  0
   -2.6710    1.2967   -9.8083 C   0  0
   -0.6108    0.8152  -11.2083 C   0  0
  -15.1126    0.3384   -5.4961 C   0  0
  -16.4190    0.2104   -4.9932 C   0  0
  -16.6891   -0.6869   -3.9483 C   0  0
  -15.6453   -1.4574   -3.4094 C   0  0
  -14.3378   -1.3247   -3.9104 C   0  0
  -18.2849   -0.8440   -3.3330 Cl  0  0
  -12.9216    1.7259   -6.3307 H   0  0
  -11.9348   -2.2399   -4.8504 H   0  0
   -9.6686   -1.9666   -5.6993 H   0  0
  -10.6522    1.9501   -7.1804 H   0  0
   -9.2286   -0.3609   -9.0904 H   0  0
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   -6.2805   -1.2053  -12.5935 H   0  0
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   -3.5260    0.3961   -8.0571 H   0  0
   -3.3415    2.1370   -9.9941 H   0  0
   -1.8957    1.6780   -9.1418 H   0  0
   -0.1165    1.1593  -10.2991 H   0  0
   -0.2875    1.4475  -12.0349 H   0  0
   -0.2902   -0.2080  -11.4062 H   0  0
  -14.9635    1.0378   -6.3057 H   0  0
  -17.2100    0.8112   -5.4203 H   0  0
  -15.8352   -2.1549   -2.6060 H   0  0
  -13.5714   -1.9351   -3.4553 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>
60.0264

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

> <ConfNumber>
46

> <FitValue>
2.68699

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.698195

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
12

> <HYDROPHOBIC_2_fit>
0.596451

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
23

> <HYDROPHOBIC_3_fit>
0.525873

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
28

> <HYDROPHOBIC_4_fit>
0.866474

> <MapNumber>
1

> <MappedAtoms>
12,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
23,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
28,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
17,-8.649,-0.419,-6.641,1.7,HBA_5.11
17,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
7.41733

> <pKi-5HT2c>
7.7

$$$$
Nafoxidine Hydrochloride
  SciTegic09262222253D

 63 67  0  0  0  0            999 V2000
   -7.9435   -1.0769   -7.9880 C   0  0
   -6.4827   -0.8392   -8.2680 C   0  0
   -8.8687   -0.9358   -8.9832 C   0  0
   -8.4343   -1.4681   -6.6127 C   0  0
   -6.0487   -0.6754   -9.6133 C   0  0
   -5.5277   -0.7713   -7.2169 C   0  0
  -10.3125   -1.3548   -8.7907 C   0  0
   -8.4433   -0.3451  -10.3135 C   0  0
   -9.3021   -0.5944   -5.9331 C   0  0
   -8.0973   -2.7045   -6.0279 C   0  0
   -7.0269   -0.7812  -10.7248 C   0  0
   -4.6818   -0.4271   -9.8925 C   0  0
   -4.1647   -0.5325   -7.5067 C   0  0
  -11.3482   -0.3991   -8.7716 C   0  0
  -10.6259   -2.7170   -8.5955 C   0  0
   -9.9893   -1.0348   -4.7972 C   0  0
   -8.7892   -3.1437   -4.8835 C   0  0
   -3.7288   -0.3526   -8.8401 C   0  0
  -12.6669   -0.7936   -8.4816 C   0  0
  -11.9462   -3.1089   -8.3164 C   0  0
   -9.8110   -2.3514   -4.3242 C   0  0
   -2.4131   -0.1208   -9.0421 O   0  0
  -12.9625   -2.1436   -8.2361 C   0  0
  -10.6101   -2.8797   -3.4025 O   0  0
   -1.8697    0.0731  -10.3510 C   0  0
  -11.9931   -2.4892   -3.3174 C   0  0
  -12.7379   -2.7926   -4.6483 C   0  0
  -13.9980   -2.0591   -4.8173 N   0  0
  -15.0900   -2.4222   -3.9355 C   0  0
  -13.9776   -0.6066   -4.9427 C   0  0
  -16.1361   -1.3422   -4.1731 C   0  0
  -15.2541   -0.0970   -4.2734 C   0  0
   -5.8195   -0.8977   -6.1842 H   0  0
   -9.1494   -0.6242  -11.0969 H   0  0
   -8.4851    0.7430  -10.2380 H   0  0
   -9.4616    0.4116   -6.2938 H   0  0
   -7.3294   -3.3267   -6.4646 H   0  0
   -6.7029   -0.1883  -11.5819 H   0  0
   -7.0486   -1.8192  -11.0565 H   0  0
   -4.3735   -0.2971  -10.9191 H   0  0
   -3.4490   -0.4847   -6.6979 H   0  0
  -11.1317    0.6411   -8.9681 H   0  0
   -9.8507   -3.4670   -8.6494 H   0  0
  -10.6682   -0.3523   -4.3078 H   0  0
   -8.5480   -4.1022   -4.4471 H   0  0
  -13.4540   -0.0551   -8.4448 H   0  0
  -12.1787   -4.1519   -8.1608 H   0  0
  -13.9715   -2.4415   -7.9917 H   0  0
   -2.3249    0.9452  -10.8231 H   0  0
   -2.0337   -0.8158  -10.9619 H   0  0
   -0.7967    0.2444  -10.2631 H   0  0
  -12.4487   -3.0499   -2.5015 H   0  0
  -12.0508   -1.4392   -3.0274 H   0  0
  -12.1150   -2.5590   -5.5087 H   0  0
  -12.9342   -3.8621   -4.7192 H   0  0
  -14.7558   -2.4057   -2.9068 H   0  0
  -15.4551   -3.4123   -4.1635 H   0  0
  -13.9506   -0.3403   -5.9885 H   0  0
  -13.1035   -0.1817   -4.4738 H   0  0
  -16.8636   -1.2782   -3.3768 H   0  0
  -16.6603   -1.5152   -5.1032 H   0  0
  -15.0283    0.2733   -3.2834 H   0  0
  -15.7258    0.7013   -4.8274 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>
77.6029

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

> <ConfNumber>
49

> <FitValue>
2.56954

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
22

> <HBA_6_fit>
-0.144511

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
14

> <HYDROPHOBIC_2_fit>
0.913992

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
9

> <HYDROPHOBIC_3_fit>
0.965142

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
10

> <HYDROPHOBIC_4_fit>
0.834919

> <MapNumber>
1

> <MappedAtoms>
14,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
9,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
10,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
22,-3.58,-0.074,-6.842,1.7,HBA_6.11
22,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C29H31NO2

> <Molecular_Weight>
425.574

> <Pharmprint>
'011101'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.38562

> <activityclass>
EstrogenAntagonist

> <cas_rn>
1847-63-8

> <nsc>
70735

$$$$
sulfonamide5HT2c_17
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
  -12.0996   -2.2192   -5.9472 C   0  0
  -12.5083   -0.9297   -5.5464 C   0  0
  -13.9086   -0.6702   -5.1231 C   0  0
  -11.5878    0.1375   -5.5616 C   0  0
  -10.2634   -0.0755   -5.9883 C   0  0
   -9.8584   -1.3590   -6.4078 C   0  0
  -10.7779   -2.4280   -6.3839 C   0  0
   -8.2474   -1.6216   -6.9929 S   0  0
   -8.3144   -1.4158   -8.6149 N   0  0
   -7.2519   -1.1470   -9.4072 C   0  0
   -7.3671   -0.6286   -6.3935 O   0  0
   -7.4511   -0.8214  -10.7749 C   0  0
   -6.3603   -0.4698  -11.5982 C   0  0
   -5.0448   -0.4348  -11.0706 C   0  0
   -4.8234   -0.8092   -9.7214 C   0  0
   -5.9229   -1.1779   -8.9076 C   0  0
   -7.8545   -2.9990   -6.7226 O   0  0
   -2.4071    1.2082  -10.2673 N   0  0
   -3.3065    1.3431  -11.4285 C   0  0
   -3.9064    0.0073  -11.9156 C   0  0
   -3.4495   -0.7985   -9.1567 C   0  0
   -2.8980    0.6345   -9.0134 C   0  0
   -1.0101    1.6524  -10.3712 C   0  0
  -14.3568   -1.2532   -3.9114 C   0  0
  -15.6959   -0.8914   -3.6411 C   0  0
  -16.2273   -0.0510   -4.6448 C   0  0
  -15.0968    0.2673   -5.8888 S   0  0
  -17.6173    0.5402   -4.7046 C   0  0
  -12.7996   -3.0453   -5.9246 H   0  0
  -11.8939    1.1283   -5.2481 H   0  0
   -9.5638    0.7507   -5.9958 H   0  0
  -10.4719   -3.4134   -6.7023 H   0  0
   -9.2075   -1.5632   -9.0476 H   0  0
   -8.4397   -0.8312  -11.2084 H   0  0
   -6.5367   -0.2253  -12.6361 H   0  0
   -5.7213   -1.4788   -7.8891 H   0  0
   -2.7459    1.7848  -12.2533 H   0  0
   -4.0921    2.0687  -11.1917 H   0  0
   -4.2372    0.1301  -12.9507 H   0  0
   -3.1407   -0.7716  -11.9513 H   0  0
   -2.7865   -1.4121   -9.7680 H   0  0
   -3.4503   -1.2699   -8.1701 H   0  0
   -3.6445    1.3034   -8.5793 H   0  0
   -2.0793    0.6103   -8.2946 H   0  0
   -0.3694    1.0551   -9.7229 H   0  0
   -0.9274    2.6986  -10.0726 H   0  0
   -0.6446    1.5478  -11.3960 H   0  0
  -13.7628   -1.8944   -3.2662 H   0  0
  -16.2433   -1.2147   -2.7599 H   0  0
  -17.5726    1.6207   -4.5768 H   0  0
  -18.2512    0.1219   -3.9203 H   0  0
  -18.0788    0.3255   -5.6697 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>
48.918

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

> <ConfNumber>
59

> <FitValue>
2.56408

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.637607

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
12

> <HYDROPHOBIC_2_fit>
0.686464

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
23

> <HYDROPHOBIC_3_fit>
0.29452

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
24

> <HYDROPHOBIC_4_fit>
0.945484

> <MapNumber>
1

> <MappedAtoms>
12,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
23,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
24,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
11,-8.649,-0.419,-6.641,1.7,HBA_5.11
11,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.84791

> <pKi-5HT2c>
7.9

$$$$
Tamoxifen
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
   -3.6705   -1.3089  -12.6891 C   0  0
   -4.9780   -1.4950  -13.0675 C   0  0
   -3.2811   -0.9926  -11.2359 C   0  0
   -2.5765   -1.4432  -13.7459 C   0  0
   -6.1504   -1.0111  -12.2396 C   0  0
   -5.3338   -2.2154  -14.3696 C   0  0
   -3.9837   -1.5751  -10.1511 C   0  0
   -2.2210   -0.1106  -10.9297 C   0  0
   -1.5144   -2.3573  -13.5778 C   0  0
   -2.6242   -0.6685  -14.9311 C   0  0
   -6.1535    0.2857  -11.6826 C   0  0
   -7.2606   -1.8553  -12.0265 C   0  0
   -4.9890   -3.7115  -14.3540 C   0  0
   -3.6895   -1.2372   -8.8137 C   0  0
   -1.9154    0.2097   -9.5890 C   0  0
   -0.5713   -2.5470  -14.6074 C   0  0
   -1.6820   -0.8596  -15.9582 C   0  0
   -7.2412    0.7234  -10.9073 C   0  0
   -8.3482   -1.4134  -11.2565 C   0  0
   -2.6422   -0.3406   -8.5127 C   0  0
   -0.6627   -1.8085  -15.8004 C   0  0
   -8.3376   -0.1261  -10.6948 C   0  0
   -2.2930    0.0162   -7.2724 O   0  0
   -3.0159   -0.3616   -6.0817 C   0  0
   -2.1872    0.0823   -4.8466 C   0  0
   -2.8225   -0.0928   -3.5135 N   0  0
   -3.9424    0.8301   -3.3107 C   0  0
   -1.8375    0.0471   -2.4329 C   0  0
   -4.8897   -1.7296  -15.2349 H   0  0
   -6.4050   -2.1367  -14.5608 H   0  0
   -4.7684   -2.2943  -10.3289 H   0  0
   -1.6339    0.3373  -11.7182 H   0  0
   -1.4241   -2.9269  -12.6649 H   0  0
   -3.3985    0.0758  -15.0567 H   0  0
   -5.3209    0.9555  -11.8436 H   0  0
   -7.2804   -2.8496  -12.4479 H   0  0
   -5.5048   -4.2266  -13.5442 H   0  0
   -3.9214   -3.8857  -14.2304 H   0  0
   -5.2841   -4.1869  -15.2890 H   0  0
   -4.2802   -1.6774   -8.0248 H   0  0
   -1.1063    0.8950   -9.3830 H   0  0
    0.2277   -3.2651  -14.4837 H   0  0
   -1.7444   -0.2766  -16.8658 H   0  0
   -7.2301    1.7150  -10.4808 H   0  0
   -9.1930   -2.0677  -11.0971 H   0  0
    0.0477   -1.9659  -16.5990 H   0  0
   -9.1742    0.2110  -10.1025 H   0  0
   -3.1461   -1.4437   -6.0630 H   0  0
   -4.0014    0.1081   -6.0983 H   0  0
   -1.8755    1.1213   -4.9562 H   0  0
   -1.2693   -0.5050   -4.8738 H   0  0
   -4.7160    0.6603   -4.0561 H   0  0
   -3.6072    1.8637   -3.3818 H   0  0
   -4.3859    0.6825   -2.3250 H   0  0
   -1.4084    1.0522   -2.4288 H   0  0
   -1.0359   -0.6819   -2.5613 H   0  0
   -2.3010   -0.1346   -1.4605 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>
69.1197

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

> <ConfNumber>
35

> <FitValue>
2.5116

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
23

> <HBA_6_fit>
0.356604

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
22

> <HYDROPHOBIC_2_fit>
0.848842

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
8

> <HYDROPHOBIC_3_fit>
0.369487

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <MapNumber>
1

> <MappedAtoms>
26,-2.981,0.07,-3.151,1.7,PosIonizable_1.11
22,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
8,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
23,-3.58,-0.074,-6.842,1.7,HBA_6.11
23,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C26H29NO

> <Molecular_Weight>
371.525

> <Pharmprint>
'111001'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
26

> <PosIonizable_1_fit>
0.936663

> <RelativeEnergy>
6.41827

> <activityclass>
EstrogenAntagonist

> <cas_rn>
10540-29-1

$$$$
sulfonamide5HT2c_07
  SciTegic09262222253D

 48 50  0  0  0  0            999 V2000
  -12.3470   -1.6575   -6.3255 C   0  0
  -13.2392   -0.5703   -6.2490 C   0  0
  -14.6266   -0.7758   -5.7254 C   0  0
  -14.6277   -0.9912   -4.1995 C   0  0
  -12.8105    0.7119   -6.6471 C   0  0
  -11.4813    0.9178   -7.0504 C   0  0
  -10.5765   -0.1584   -7.0604 C   0  0
  -11.0177   -1.4507   -6.7276 C   0  0
  -13.9804    0.1606   -3.4078 C   0  0
  -13.9235   -0.1177   -1.9049 C   0  0
   -8.9179    0.0973   -7.4890 S   0  0
   -8.7299   -0.3571   -9.0452 N   0  0
   -7.5286   -0.3815   -9.6690 C   0  0
   -8.0925   -0.7518   -6.6466 O   0  0
   -7.4289   -0.8216  -11.0105 C   0  0
   -6.1769   -0.8535  -11.6608 C   0  0
   -4.9938   -0.4543  -10.9914 C   0  0
   -5.0757   -0.0044   -9.6507 C   0  0
   -6.3401    0.0283   -9.0136 C   0  0
   -3.7235    0.3835   -9.0967 C   0  0
   -2.9286    0.0764  -10.2744 N   0  0
   -3.5757   -0.4285  -11.4996 C   0  0
   -8.5991    1.5119   -7.3757 O   0  0
   -1.4888    0.2687  -10.2505 C   0  0
  -12.6792   -2.6522   -6.0664 H   0  0
  -15.2599    0.0764   -5.9733 H   0  0
  -15.0766   -1.6369   -6.2207 H   0  0
  -15.6572   -1.1240   -3.8619 H   0  0
  -14.1143   -1.9235   -3.9614 H   0  0
  -13.4975    1.5461   -6.6358 H   0  0
  -11.1586    1.9061   -7.3465 H   0  0
  -10.3346   -2.2865   -6.7754 H   0  0
  -12.9627    0.3418   -3.7513 H   0  0
  -14.5341    1.0817   -3.5833 H   0  0
  -14.9192   -0.2769   -1.4941 H   0  0
  -13.3241   -1.0022   -1.6936 H   0  0
  -13.4776    0.7226   -1.3731 H   0  0
   -9.5532   -0.6067   -9.5574 H   0  0
   -8.3069   -1.1398  -11.5561 H   0  0
   -6.1185   -1.1893  -12.6862 H   0  0
   -6.3591    0.3817   -7.9939 H   0  0
   -3.6680    1.4344   -8.8497 H   0  0
   -3.4314   -0.2309   -8.2576 H   0  0
   -3.2137   -1.4144  -11.7539 H   0  0
   -3.4471    0.2616  -12.3207 H   0  0
   -0.9820   -0.6831  -10.4073 H   0  0
   -1.1893    0.9568  -11.0397 H   0  0
   -1.1675    0.6803   -9.2924 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>
58.4379

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

> <ConfNumber>
33

> <FitValue>
2.44804

> <HBA_5>
1

> <HBA_5_atom>
14

> <HBA_5_fit>
0.89284

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
23

> <HYDROPHOBIC_2_fit>
0.602252

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
23

> <HYDROPHOBIC_3_fit>
0.0443122

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
1

> <HYDROPHOBIC_4_fit>
0.908638

> <MapNumber>
1

> <MappedAtoms>
23,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
23,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
1,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
14,-8.649,-0.419,-6.641,1.7,HBA_5.11
14,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
5.10073

> <pKi-5HT2c>
8

$$$$
sulfonamide5HT2c_14
  SciTegic09262222253D

 53 56  0  0  0  0            999 V2000
  -11.5233   -0.2051   -6.0642 C   0  0
  -12.4099   -1.1793   -5.5266 C   0  0
  -13.7217   -0.7936   -4.9207 C   0  0
  -11.9955   -2.5364   -5.5837 C   0  0
  -10.7520   -2.8983   -6.1374 C   0  0
   -9.8844   -1.9116   -6.6396 C   0  0
  -10.2776   -0.5678   -6.6027 C   0  0
   -8.3198   -2.3007   -7.2972 S   0  0
   -8.2769   -1.7154   -8.8318 N   0  0
   -7.1880   -1.2787   -9.5243 C   0  0
   -7.3328   -1.6221   -6.4746 O   0  0
   -7.3818   -0.6732  -10.7973 C   0  0
   -6.2945   -0.1709  -11.5439 C   0  0
   -4.9752   -0.2588  -11.0391 C   0  0
   -4.7504   -0.8757   -9.7799 C   0  0
   -5.8533   -1.3898   -9.0405 C   0  0
   -8.1404   -3.7398   -7.3575 O   0  0
   -2.2894    1.1755  -10.0459 N   0  0
   -3.1910    1.5223  -11.1545 C   0  0
   -3.8411    0.2962  -11.8238 C   0  0
   -3.3674   -0.9736   -9.2411 C   0  0
   -2.7526    0.3960   -8.8828 C   0  0
   -0.8902    1.6018  -10.1117 C   0  0
  -13.9807    0.5490   -4.5353 C   0  0
  -15.2035    0.9239   -3.9539 C   0  0
  -16.1974   -0.0435   -3.7377 C   0  0
  -15.9785   -1.3768   -4.1113 C   0  0
  -14.7558   -1.7456   -4.7009 C   0  0
  -17.4490    0.3300   -3.1292 C   0  0
  -18.4595    0.6172   -2.6366 N   0  0
  -11.7675    0.8456   -6.0821 H   0  0
  -12.6108   -3.3366   -5.2017 H   0  0
  -10.4654   -3.9390   -6.1716 H   0  0
   -9.6199    0.1963   -6.9904 H   0  0
   -9.1494   -1.7586   -9.3232 H   0  0
   -8.3735   -0.5825  -11.2187 H   0  0
   -6.4804    0.2849  -12.5049 H   0  0
   -5.6499   -1.8713   -8.0957 H   0  0
   -2.6236    2.0654  -11.9112 H   0  0
   -3.9467    2.2230  -10.7968 H   0  0
   -4.1908    0.5950  -12.8144 H   0  0
   -3.0984   -0.4806  -12.0088 H   0  0
   -2.7297   -1.5061   -9.9491 H   0  0
   -3.3688   -1.5921   -8.3419 H   0  0
   -3.4589    0.9987   -8.3104 H   0  0
   -1.9128    0.2224   -8.2094 H   0  0
   -0.3023    1.1694   -9.3026 H   0  0
   -0.8294    2.6874  -10.0401 H   0  0
   -0.4476    1.2887  -11.0571 H   0  0
  -13.2508    1.3323   -4.6694 H   0  0
  -15.3635    1.9572   -3.6758 H   0  0
  -16.7368   -2.1310   -3.9537 H   0  0
  -14.6406   -2.7820   -4.9804 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>
63.0977

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

> <ConfNumber>
48

> <FitValue>
2.32958

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.396841

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
12

> <HYDROPHOBIC_2_fit>
0.627849

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.354887

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
28

> <HYDROPHOBIC_4_fit>
0.950005

> <MapNumber>
1

> <MappedAtoms>
12,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
22,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
28,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
11,-8.649,-0.419,-6.641,1.7,HBA_5.11
11,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.60426

> <pKi-5HT2c>
7

$$$$
sulfonamide5HT2c_13
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
  -11.2089   -0.4778   -5.7559 C   0  0
  -12.1862   -1.4567   -5.4309 C   0  0
  -13.5234   -1.0618   -4.8954 C   0  0
  -11.8408   -2.8157   -5.6452 C   0  0
  -10.5900   -3.1751   -6.1870 C   0  0
   -9.6517   -2.1804   -6.5289 C   0  0
   -9.9675   -0.8341   -6.3020 C   0  0
   -8.1030   -2.5454   -7.2372 S   0  0
   -8.1369   -1.9392   -8.7634 N   0  0
   -7.1055   -1.4385   -9.5022 C   0  0
   -7.0894   -1.8682   -6.4460 O   0  0
   -7.3930   -0.8851  -10.7801 C   0  0
   -6.3761   -0.3286  -11.5863 C   0  0
   -5.0356   -0.3071  -11.1355 C   0  0
   -4.7158   -0.8614   -9.8704 C   0  0
   -5.7474   -1.4332   -9.0690 C   0  0
   -7.9133   -3.9829   -7.3224 O   0  0
   -2.2872    1.3137  -10.3763 N   0  0
   -3.3563    1.5675  -11.3622 C   0  0
   -3.9726    0.2953  -11.9800 C   0  0
   -3.3056   -0.8328   -9.3989 C   0  0
   -2.7540    0.5948   -9.1659 C   0  0
   -1.6156    2.5607   -9.9905 C   0  0
  -14.0057    0.2570   -5.0930 C   0  0
  -15.2545    0.6616   -4.5991 C   0  0
  -16.0666   -0.2431   -3.9012 C   0  0
  -15.6231   -1.5643   -3.6928 C   0  0
  -14.3616   -1.9656   -4.1823 C   0  0
  -17.2520    0.1665   -3.4457 F   0  0
  -16.6222   -2.6849   -2.8408 Cl  0  0
  -11.3788    0.5760   -5.5944 H   0  0
  -12.5264   -3.6154   -5.4074 H   0  0
  -10.3523   -4.2177   -6.3432 H   0  0
   -9.2523   -0.0631   -6.5503 H   0  0
   -9.0263   -2.0210   -9.2181 H   0  0
   -8.4043   -0.8768  -11.1641 H   0  0
   -6.6328    0.0838  -12.5509 H   0  0
   -5.4683   -1.8652   -8.1209 H   0  0
   -2.9272    2.1446  -12.1822 H   0  0
   -4.1254    2.2066  -10.9217 H   0  0
   -4.3863    0.5580  -12.9553 H   0  0
   -3.1992   -0.4450  -12.1920 H   0  0
   -2.6707   -1.3774  -10.0996 H   0  0
   -3.2273   -1.3840   -8.4591 H   0  0
   -3.4848    1.2075   -8.6325 H   0  0
   -1.9053    0.4954   -8.4866 H   0  0
   -0.7819    2.3525   -9.3188 H   0  0
   -2.3118    3.2348   -9.4887 H   0  0
   -1.2166    3.0649  -10.8722 H   0  0
  -13.4408    1.0020   -5.6311 H   0  0
  -15.5895    1.6758   -4.7615 H   0  0
  -14.0431   -2.9821   -4.0002 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>
56.2531

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

> <ConfNumber>
23

> <FitValue>
2.04011

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.195108

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
12

> <HYDROPHOBIC_2_fit>
0.669885

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.291054

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
27

> <HYDROPHOBIC_4_fit>
0.884062

> <MapNumber>
1

> <MappedAtoms>
12,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
22,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
27,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
11,-8.649,-0.419,-6.641,1.7,HBA_5.11
11,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.97516

> <pKi-5HT2c>
7.5

$$$$
Acrichine
  SciTegic09262222253D

 58 60  0  0  1  0            999 V2000
   -8.3702    0.6974   -9.6854 N   0  0
   -8.8727   -0.1817  -10.7929 C   0  0  3  0  0  0
   -8.3505    0.3265   -8.3673 C   0  0
   -9.4348    0.6625  -11.9773 C   0  0
   -7.7410   -1.1285  -11.2349 C   0  0
   -7.0923    0.0920   -7.6906 C   0  0
   -9.5636    0.1737   -7.5962 C   0  0
   -9.7244   -0.1335  -13.2769 C   0  0
   -7.0951   -0.2851   -6.3045 C   0  0
   -5.8298    0.2207   -8.3524 C   0  0
   -9.4836   -0.2189   -6.2149 C   0  0
  -10.8574    0.4146   -8.1524 C   0  0
  -10.4662    0.6703  -14.3794 C   0  0
   -8.2702   -0.4383   -5.6132 N   0  0
   -5.8732   -0.5060   -5.6216 C   0  0
   -4.6053   -0.0025   -7.6586 C   0  0
  -10.6625   -0.3781   -5.4441 C   0  0
  -12.0263    0.2608   -7.3685 C   0  0
  -10.2843    0.1117  -15.7443 N   0  0
   -4.6418   -0.3611   -6.2931 C   0  0
   -3.3846    0.1092   -8.2323 O   0  0
  -11.9318   -0.1390   -6.0164 C   0  0
  -10.7507    1.0055  -16.8343 C   0  0
  -10.6956   -1.2965  -15.9012 C   0  0
   -3.2314    0.3727   -9.6324 C   0  0
  -13.3487   -0.3297   -5.0652 Cl  0  0
  -12.2772    1.0135  -17.0401 C   0  0
  -10.2618   -1.9038  -17.2450 C   0  0
   -7.9603    1.5780   -9.9322 H   0  0
   -9.6838   -0.8044  -10.4132 H   0  0
  -10.3489    1.1587  -11.6520 H   0  0
   -8.7334    1.4606  -12.2277 H   0  0
   -6.9113   -0.5773  -11.6802 H   0  0
   -7.3465   -1.7019  -10.3945 H   0  0
   -8.0938   -1.8522  -11.9687 H   0  0
   -8.7725   -0.4826  -13.6781 H   0  0
  -10.3012   -1.0259  -13.0319 H   0  0
   -5.7896    0.4935   -9.3970 H   0  0
  -10.9808    0.7235   -9.1803 H   0  0
  -11.5303    0.7325  -14.1472 H   0  0
  -10.0869    1.6930  -14.3732 H   0  0
   -5.8652   -0.7877   -4.5777 H   0  0
  -10.5962   -0.6840   -4.4069 H   0  0
  -12.9909    0.4513   -7.8167 H   0  0
   -3.7199   -0.5271   -5.7564 H   0  0
  -10.4013    2.0200  -16.6368 H   0  0
  -10.2696    0.7131  -17.7658 H   0  0
  -10.2435   -1.8958  -15.1113 H   0  0
  -11.7755   -1.3846  -15.7747 H   0  0
   -3.6648    1.3429   -9.8828 H   0  0
   -2.1690    0.3943   -9.8717 H   0  0
   -3.7051   -0.4170  -10.2188 H   0  0
  -12.6488    0.0357  -17.3505 H   0  0
  -12.7993    1.2989  -16.1266 H   0  0
  -12.5536    1.7275  -17.8152 H   0  0
  -10.7880   -1.4478  -18.0849 H   0  0
   -9.1898   -1.7832  -17.4058 H   0  0
  -10.4818   -2.9722  -17.2726 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>
54.7719

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

> <ConfNumber>
36

> <FitValue>
1.73736

> <HBA_5>
1

> <HBA_5_atom>
14

> <HBA_5_fit>
0.527316

> <HBA_6>
1

> <HBA_6_atom>
21

> <HBA_6_fit>
0.540551

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
1

> <HYDROPHOBIC_2_fit>
0.712449

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
10

> <HYDROPHOBIC_3_fit>
0.0144927

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
5

> <HYDROPHOBIC_4_fit>
-0.057447

> <MapNumber>
1

> <MappedAtoms>
1,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
10,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
5,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
14,-8.649,-0.419,-6.641,1.7,HBA_5.11
14,-7.56,-0.18,-3.84,2.3,HBA_5.21
21,-3.58,-0.074,-6.842,1.7,HBA_6.11
21,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C23H30N3OCl

> <Molecular_Weight>
399.967

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
3.86598

> <cas_rn>
69-05-6

> <nsc>
14229

$$$$
FLURAZEPAM
  SciTegic09262222253D

 50 52  0  0  0  0            999 V2000
   -8.9673   -0.8695  -10.6775 C   0  0
   -7.7830   -0.9537  -11.4256 C   0  0
   -6.5409   -0.8192  -10.7762 C   0  0
   -8.9061   -0.6287   -9.2922 C   0  0
   -6.4395   -0.5838   -9.3724 C   0  0
   -7.6709   -0.4454   -8.5929 C   0  0
   -7.7784   -0.1414   -7.2415 N   0  0
   -5.0270   -0.5086   -8.7952 C   0  0
   -6.8395   -0.4978   -6.2871 C   0  0
   -4.7334   -0.8286   -7.5830 N   0  0
   -5.6662   -1.3791   -6.6017 C   0  0
   -3.8331   -0.0974   -9.6728 C   0  0
   -3.8777    1.0512  -10.5029 C   0  0
   -2.7755    1.4084  -11.3081 C   0  0
   -1.6099    0.6277  -11.2980 C   0  0
   -1.5437   -0.5121  -10.4859 C   0  0
   -2.6409   -0.8766   -9.6848 C   0  0
   -9.0040    0.5794   -6.6908 C   0  0
   -6.9644   -0.1237   -5.1424 O   0  0
   -7.8534   -1.2242  -13.1174 Cl  0  0
   -9.9617   -0.4161   -5.9650 C   0  0
  -11.2774    0.1200   -5.5088 N   0  0
  -12.1882   -0.9819   -5.1122 C   0  0
  -13.6221   -0.7601   -5.6191 C   0  0
  -11.1270    1.1593   -4.4643 C   0  0
  -12.4571    1.7584   -3.9686 C   0  0
   -2.5334   -1.9802   -8.9462 F   0  0
   -9.9314   -0.9877  -11.1526 H   0  0
   -5.6507   -0.9107  -11.3823 H   0  0
   -9.8602   -0.5883   -8.7877 H   0  0
   -6.0203   -2.3477   -6.9563 H   0  0
   -5.1066   -1.5818   -5.6877 H   0  0
   -4.7651    1.6676  -10.5228 H   0  0
   -2.8301    2.2861  -11.9348 H   0  0
   -0.7671    0.9049  -11.9135 H   0  0
   -0.6443   -1.1106  -10.4802 H   0  0
   -9.5317    1.1277   -7.4718 H   0  0
   -8.6777    1.3552   -5.9957 H   0  0
   -9.4526   -0.8676   -5.1120 H   0  0
  -10.1532   -1.2377   -6.6568 H   0  0
  -12.1603   -1.1313   -4.0315 H   0  0
  -11.8549   -1.9252   -5.5472 H   0  0
  -13.6401   -0.6502   -6.7039 H   0  0
  -14.0915    0.1235   -5.1908 H   0  0
  -14.2517   -1.6128   -5.3678 H   0  0
  -10.5141    1.9702   -4.8566 H   0  0
  -10.5834    0.7411   -3.6151 H   0  0
  -13.0561    1.0238   -3.4293 H   0  0
  -13.0485    2.1519   -4.7962 H   0  0
  -12.2689    2.5826   -3.2808 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>
62.5765

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

> <ConfNumber>
31

> <FitValue>
1.62678

> <HBA_5>
1

> <HBA_5_atom>
19

> <HBA_5_fit>
-0.216072

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.337317

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
3

> <HYDROPHOBIC_2_fit>
0.732708

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
16

> <HYDROPHOBIC_3_fit>
0.886492

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
24

> <HYDROPHOBIC_4_fit>
-0.11366

> <LogP>
3.54

> <MapNumber>
1

> <MappedAtoms>
3,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
16,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
24,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
19,-8.649,-0.419,-6.641,1.7,HBA_5.11
19,-7.56,-0.18,-3.84,2.3,HBA_5.21
10,-3.58,-0.074,-6.842,1.7,HBA_6.11
10,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C21H23N3OFCl

> <Molecular_Weight>
387.887

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.09717

> <activityclass>
Benzodiazepine

> <cas_rn>
17617-23-1

$$$$
sulfonamide5HT2c_08
  SciTegic09262222253D

 48 50  0  0  0  0            999 V2000
   -8.0502   -0.2207   -9.8538 C   0  0
   -7.5033   -1.3392  -10.5114 C   0  0
   -6.7967   -1.1578  -11.8173 C   0  0
   -5.4982   -0.3304  -11.6383 C   0  0
   -7.5901   -2.6127   -9.9140 C   0  0
   -8.0917   -2.7412   -8.6090 C   0  0
   -8.5077   -1.5973   -7.9045 C   0  0
   -8.5450   -0.3474   -8.5488 C   0  0
   -4.6233   -0.7607  -10.4335 C   0  0
   -3.3358    0.0591  -10.3001 C   0  0
   -8.9193   -1.7170   -6.2287 S   0  0
   -7.5947   -1.9993   -5.2879 N   0  0
   -6.3311   -1.4848   -5.3484 C   0  0
   -9.5078   -0.4666   -5.7760 O   0  0
   -5.6415   -1.1582   -6.5535 C   0  0
   -4.3340   -0.6301   -6.5364 C   0  0
   -3.6667   -0.4140   -5.3043 C   0  0
   -4.3274   -0.7266   -4.0869 C   0  0
   -5.6386   -1.2653   -4.1216 C   0  0
   -9.8127   -2.8526   -6.0641 O   0  0
   -3.6717   -0.4862   -2.7686 C   0  0
   -2.2353   -0.1729   -2.8190 N   0  0
   -1.8958    0.7378   -3.9165 C   0  0
   -2.2857    0.1280   -5.2785 C   0  0
   -8.0759    0.7417  -10.3450 H   0  0
   -7.4595   -0.6686  -12.5314 H   0  0
   -6.5446   -2.1277  -12.2498 H   0  0
   -5.7588    0.7222  -11.5155 H   0  0
   -4.9125   -0.3851  -12.5544 H   0  0
   -7.2585   -3.4922  -10.4458 H   0  0
   -8.1435   -3.7157   -8.1433 H   0  0
   -8.9402    0.5203   -8.0422 H   0  0
   -4.3722   -1.8190  -10.5194 H   0  0
   -5.1781   -0.6460   -9.5034 H   0  0
   -3.5534    1.1232  -10.1776 H   0  0
   -2.7079   -0.0549  -11.1861 H   0  0
   -2.7486   -0.2641   -9.4420 H   0  0
   -7.8060   -2.5369   -4.4725 H   0  0
   -6.0692   -1.2999   -7.5269 H   0  0
   -3.8403   -0.3922   -7.4652 H   0  0
   -6.1137   -1.5065   -3.1803 H   0  0
   -4.1921    0.3418   -2.2810 H   0  0
   -3.8090   -1.3591   -2.1273 H   0  0
   -1.9442    0.2428   -1.9220 H   0  0
   -2.4095    1.6884   -3.7655 H   0  0
   -0.8261    0.9489   -3.8927 H   0  0
   -1.5974   -0.6813   -5.5260 H   0  0
   -2.1660    0.8824   -6.0582 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>
42.1757

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

> <ConfNumber>
50

> <FitValue>
1.55288

> <HBA_5>
1

> <HBA_5_atom>
14

> <HBA_5_fit>
0.543088

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
11

> <HYDROPHOBIC_2_fit>
-0.0230503

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
16

> <HYDROPHOBIC_3_fit>
0.283805

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <MapNumber>
1

> <MappedAtoms>
22,-2.981,0.07,-3.151,1.7,PosIonizable_1.11
11,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
16,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
14,-8.649,-0.419,-6.641,1.7,HBA_5.11
14,-7.56,-0.18,-3.84,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Pharmprint>
'111010'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
22

> <PosIonizable_1_fit>
0.749037

> <RelativeEnergy>
9.65348

> <pKi-5HT2c>
7.5

$$$$
Trioxifene
  SciTegic09262222253D

 65 69  0  0  0  0            999 V2000
  -10.5069   -0.6699   -7.0506 C   0  0
  -10.4730   -1.0125   -8.3755 C   0  0
  -11.7520   -0.9639   -6.2436 C   0  0
   -9.3513   -0.0129   -6.3596 C   0  0
   -9.3305   -0.6660   -9.3111 C   0  0
  -11.6310   -1.8080   -8.9612 C   0  0
  -12.9577   -1.3293   -6.9076 C   0  0
  -11.7423   -0.8823   -4.8228 C   0  0
   -7.9419   -0.5496   -6.4788 C   0  0
   -9.5641    0.9819   -5.7040 O   0  0
   -8.7580    0.6229   -9.3355 C   0  0
   -8.8142   -1.6547  -10.1734 C   0  0
  -12.9897   -1.3956   -8.3846 C   0  0
  -14.1259   -1.6179   -6.1570 C   0  0
  -12.9128   -1.1646   -4.0810 C   0  0
   -7.6973   -1.8685   -6.9136 C   0  0
   -6.8440    0.2812   -6.1779 C   0  0
   -7.6605    0.8997  -10.1685 C   0  0
   -7.7149   -1.3761  -11.0030 C   0  0
  -14.1033   -1.5349   -4.7460 C   0  0
   -6.3873   -2.3016   -7.1666 C   0  0
   -5.5325   -0.1580   -6.4214 C   0  0
   -7.1191   -0.1031  -11.0036 C   0  0
   -5.2921   -1.4301   -6.9693 C   0  0
   -6.0668    0.0888  -11.7926 O   0  0
   -4.0425   -1.7480   -7.2907 O   0  0
   -5.5193    1.3906  -12.0268 C   0  0
   -3.7338   -2.7452   -8.2778 C   0  0
   -4.2597   -2.3534   -9.6815 C   0  0
   -3.5272   -1.2485  -10.3183 N   0  0
   -2.2730   -1.5924  -10.9807 C   0  0
   -3.2932   -0.0113   -9.5904 C   0  0
   -1.3868   -0.3448  -10.9353 C   0  0
   -2.3269    0.7695  -10.4711 C   0  0
  -11.6634   -1.6977  -10.0466 H   0  0
  -11.4551   -2.8681   -8.7685 H   0  0
  -10.8505   -0.6086   -4.2789 H   0  0
   -9.1557    1.4104   -8.7120 H   0  0
   -9.2544   -2.6413  -10.1992 H   0  0
  -13.7554   -2.0941   -8.7266 H   0  0
  -13.2711   -0.4122   -8.7669 H   0  0
  -15.0405   -1.8996   -6.6588 H   0  0
  -12.8974   -1.0981   -3.0033 H   0  0
   -8.5128   -2.5602   -7.0698 H   0  0
   -7.0007    1.2699   -5.7691 H   0  0
   -7.2410    1.8940  -10.1523 H   0  0
   -7.3245   -2.1514  -11.6457 H   0  0
  -14.9959   -1.7527   -4.1776 H   0  0
   -6.2397   -3.3100   -7.5221 H   0  0
   -4.7021    0.4956   -6.1949 H   0  0
   -6.2783    2.0443  -12.4606 H   0  0
   -4.6935    1.2993  -12.7322 H   0  0
   -5.1425    1.8193  -11.0961 H   0  0
   -2.6502   -2.8639   -8.3002 H   0  0
   -4.1349   -3.7079   -7.9576 H   0  0
   -5.3147   -2.0884   -9.6369 H   0  0
   -4.2109   -3.2260  -10.3349 H   0  0
   -1.7852   -2.4127  -10.4722 H   0  0
   -2.4778   -1.9045  -11.9946 H   0  0
   -2.8217   -0.2170   -8.6406 H   0  0
   -4.2213    0.5105   -9.4115 H   0  0
   -0.9315   -0.1231  -11.8905 H   0  0
   -0.5940   -0.4809  -10.2135 H   0  0
   -1.8133    1.5553   -9.9364 H   0  0
   -2.8370    1.2099  -11.3150 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>
66.9035

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

> <ConfNumber>
89

> <FitValue>
1.40251

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
-0.28321

> <HBA_6>
1

> <HBA_6_atom>
26

> <HBA_6_fit>
0.0541176

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
16

> <HYDROPHOBIC_2_fit>
0.784077

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
27

> <HYDROPHOBIC_3_fit>
0.99197

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
20

> <HYDROPHOBIC_4_fit>
-0.144449

> <MapNumber>
1

> <MappedAtoms>
16,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
27,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
20,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
10,-8.649,-0.419,-6.641,1.7,HBA_5.11
10,-7.56,-0.18,-3.84,2.3,HBA_5.21
26,-3.58,-0.074,-6.842,1.7,HBA_6.11
26,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Molecular_Formula>
C30H31NO3

> <Molecular_Weight>
453.585

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.44456

> <activityclass>
EstrogenAntagonist

> <cas_rn>
63619-84-1

$$$$
sulfonamide5HT2c_10
  SciTegic09262222253D

 51 53  0  0  0  0            999 V2000
   -9.1101   -2.5937   -4.1644 C   0  0
  -10.1432   -3.0984   -4.9782 C   0  0
  -11.3130   -3.8062   -4.3660 C   0  0
  -12.4077   -2.8414   -3.8716 C   0  0
  -10.0716   -2.9278   -6.3737 C   0  0
   -8.9871   -2.2486   -6.9479 C   0  0
   -7.9640   -1.7183   -6.1348 C   0  0
   -8.0292   -1.9040   -4.7406 C   0  0
  -13.0542   -2.0016   -4.9872 C   0  0
  -14.2136   -1.1381   -4.4779 C   0  0
   -6.6227   -0.8106   -6.7816 S   0  0
   -6.4511   -1.0464   -8.3961 N   0  0
   -7.2624   -0.5624   -9.3733 C   0  0
   -5.4078   -1.3146   -6.1644 O   0  0
   -6.9903   -0.8807  -10.7304 C   0  0
   -7.8464   -0.4446  -11.7647 C   0  0
   -9.0009    0.3192  -11.4679 C   0  0
   -9.2717    0.6781  -10.1214 C   0  0
   -8.3966    0.2477   -9.0912 C   0  0
   -6.8328    0.6037   -6.5216 O   0  0
  -12.1905    0.7835  -11.4764 N   0  0
  -11.3214    0.0878  -12.4284 C   0  0
   -9.9211    0.7281  -12.5595 C   0  0
  -10.4717    1.4850   -9.7818 C   0  0
  -11.7916    0.7366  -10.0668 C   0  0
   -9.1460   -2.7316   -3.0937 H   0  0
  -11.7441   -4.5073   -5.0841 H   0  0
  -10.9666   -4.4199   -3.5331 H   0  0
  -13.1838   -3.4271   -3.3776 H   0  0
  -12.0024   -2.1794   -3.1047 H   0  0
  -10.8531   -3.3184   -7.0099 H   0  0
   -8.9672   -2.1518   -8.0199 H   0  0
   -7.2463   -1.5132   -4.1070 H   0  0
  -12.3080   -1.3506   -5.4431 H   0  0
  -13.4167   -2.6602   -5.7776 H   0  0
  -15.0087   -1.7546   -4.0582 H   0  0
  -13.8760   -0.4517   -3.7015 H   0  0
  -14.6416   -0.5454   -5.2869 H   0  0
   -5.7022   -1.6560   -8.6614 H   0  0
   -6.1230   -1.4684  -10.9965 H   0  0
   -7.6132   -0.7062  -12.7870 H   0  0
   -8.6266    0.5426   -8.0785 H   0  0
  -12.3083    1.7645  -11.7690 H   0  0
  -11.2522   -0.9681  -12.1588 H   0  0
  -11.8082    0.1136  -13.4044 H   0  0
   -9.5026    0.4356  -13.5245 H   0  0
   -9.9923    1.8162  -12.5967 H   0  0
  -10.4536    1.7525   -8.7243 H   0  0
  -10.4423    2.4368  -10.3164 H   0  0
  -11.7425   -0.3029   -9.7336 H   0  0
  -12.5871    1.1977   -9.4813 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>
35.4776

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

> <ConfNumber>
13

> <FitValue>
1.24678

> <HBA_5>
1

> <HBA_5_atom>
20

> <HBA_5_fit>
-0.0696453

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
-0.380333

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
25

> <HYDROPHOBIC_2_fit>
0.906475

> <HYDROPHOBIC_3>
0

> <HYDROPHOBIC_3_atom>
.

> <HYDROPHOBIC_3_fit>
0

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
20

> <HYDROPHOBIC_4_fit>
0.790288

> <MapNumber>
1

> <MappedAtoms>
25,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
20,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
20,-8.649,-0.419,-6.641,1.7,HBA_5.11
20,-7.56,-0.18,-3.84,2.3,HBA_5.21
14,-3.58,-0.074,-6.842,1.7,HBA_6.11
14,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_4.11

> <MappingID>
1

> <Pharmprint>
'010111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
3.33669

> <pKi-5HT2c>
7.3

$$$$
Nitromifene
  SciTegic09262222253D

 61 64  0  0  0  0            999 V2000
   -5.6254   -0.7153   -8.5581 C   0  0
   -4.2546   -0.6236   -8.5341 C   0  0
   -6.4890   -0.7149   -7.3055 C   0  0
   -6.4331   -0.8123   -9.8481 C   0  0
   -3.5131   -0.1899   -9.7955 C   0  0
   -3.5197   -0.9043   -7.4189 N   0  3
   -7.5526   -1.6341   -7.1906 C   0  0
   -6.2794    0.2168   -6.2676 C   0  0
   -7.6010   -0.0349  -10.0070 C   0  0
   -6.0529   -1.6854  -10.8874 C   0  0
   -2.3735   -0.8970  -10.2374 C   0  0
   -3.9512    0.9301  -10.5346 C   0  0
   -4.0251   -1.5772   -6.5445 O   0  0
   -2.3590   -0.4761   -7.3707 O   0  5
   -8.4617   -1.5414   -6.1300 C   0  0
   -7.1921    0.3029   -5.1989 C   0  0
   -8.3934   -0.1603  -11.1564 C   0  0
   -6.8431   -1.8000  -12.0455 C   0  0
   -1.6928   -0.4969  -11.3997 C   0  0
   -3.2734    1.3260  -11.7001 C   0  0
   -8.3236   -0.5346   -5.1497 C   0  0
   -8.0310   -1.0461  -12.1837 C   0  0
   -2.1446    0.6132  -12.1322 C   0  0
   -9.2335   -0.3339   -4.1989 O   0  0
   -8.8374   -1.1279  -13.2366 O   0  0
  -10.5502   -0.8955   -4.3054 C   0  0
   -8.5480   -1.9679  -14.3568 C   0  0
  -11.5060   -0.2543   -3.2822 C   0  0
  -12.9147   -0.3417   -3.7058 N   0  0
  -13.3117    0.5259   -4.8143 C   0  0
  -13.4470   -1.6719   -3.9758 C   0  0
  -14.1739   -0.3219   -5.7501 C   0  0
  -14.6830   -1.4325   -4.8339 C   0  0
   -7.6872   -2.4145   -7.9263 H   0  0
   -5.4258    0.8776   -6.2934 H   0  0
   -7.9050    0.6668   -9.2438 H   0  0
   -5.1550   -2.2801  -10.8055 H   0  0
   -2.0172   -1.7534   -9.6840 H   0  0
   -4.8121    1.4975  -10.2140 H   0  0
   -9.2721   -2.2526   -6.0880 H   0  0
   -7.0262    1.0283   -4.4150 H   0  0
   -9.2914    0.4336  -11.2466 H   0  0
   -6.5219   -2.4784  -12.8212 H   0  0
   -0.8219   -1.0437  -11.7302 H   0  0
   -3.6220    2.1807  -12.2619 H   0  0
   -1.6218    0.9185  -13.0271 H   0  0
  -10.9228   -0.7140   -5.3162 H   0  0
  -10.4933   -1.9751   -4.1569 H   0  0
   -7.6045   -1.6699  -14.8178 H   0  0
   -9.3465   -1.8593  -15.0912 H   0  0
   -8.5009   -3.0125  -14.0438 H   0  0
  -11.3869   -0.7319   -2.3101 H   0  0
  -11.2503    0.7967   -3.1431 H   0  0
  -13.8718    1.3614   -4.4211 H   0  0
  -12.4549    0.9275   -5.3360 H   0  0
  -13.6727   -2.1876   -3.0537 H   0  0
  -12.7337   -2.2648   -4.5294 H   0  0
  -13.5677   -0.7420   -6.5410 H   0  0
  -14.9741    0.2427   -6.2065 H   0  0
  -14.9969   -2.3133   -5.3754 H   0  0
  -15.5103   -1.0859   -4.2312 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>
82.4603

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

> <ConfNumber>
40

> <FitValue>
1.2462

> <HBA_5>
1

> <HBA_5_atom>
24

> <HBA_5_fit>
-0.785718

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
-0.0839724

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
9

> <HYDROPHOBIC_2_fit>
0.840694

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
19

> <HYDROPHOBIC_3_fit>
0.602391

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
33

> <HYDROPHOBIC_4_fit>
0.672803

> <MapNumber>
1

> <MappedAtoms>
9,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
19,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
33,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
24,-8.649,-0.419,-6.641,1.7,HBA_5.11
24,-7.56,-0.18,-3.84,2.3,HBA_5.21
14,-3.58,-0.074,-6.842,1.7,HBA_6.11
14,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_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>
4.86165

> <activityclass>
EstrogenAntagonist

> <cas_rn>
10448-84-7

$$$$
Levormeloxifene
  SciTegic09262222253D

 69 73  0  0  1  0            999 V2000
   -4.7747   -2.3212   -7.7824 C   0  0  3  0  0  0
   -3.5527   -2.6003   -6.9698 C   0  0
   -4.4301   -1.5597   -9.1082 C   0  0  3  0  0  0
   -5.9262   -1.7753   -6.9507 C   0  0
   -2.3135   -1.9667   -7.2758 C   0  0
   -3.6121   -3.5156   -5.8848 C   0  0
   -5.6166   -1.1272   -9.9474 C   0  0
   -3.2792   -0.5077   -8.9852 C   0  0
   -7.2430   -2.1834   -7.2535 C   0  0
   -5.7337   -0.8781   -5.8764 C   0  0
   -2.1659   -1.1029   -8.3039 O   0  0
   -1.1678   -2.2488   -6.4943 C   0  0
   -2.4641   -3.7876   -5.1100 C   0  0
   -5.9083   -1.8034  -11.1532 C   0  0
   -6.4486   -0.0540   -9.5570 C   0  0
   -3.6249    0.7918   -8.2313 C   0  0
   -2.7480   -0.1206  -10.3799 C   0  0
   -8.3360   -1.6951   -6.5205 C   0  0
   -6.8275   -0.3870   -5.1469 C   0  0
   -1.2336   -3.1580   -5.4036 C   0  0
   -6.9979   -1.4137  -11.9499 C   0  0
   -7.5361    0.3375  -10.3544 C   0  0
   -8.1389   -0.7850   -5.4585 C   0  0
   -0.1728   -3.4611   -4.6234 O   0  0
   -7.8113   -0.3424  -11.5509 C   0  0
   -9.1315   -0.2802   -4.7311 O   0  0
    1.1166   -2.8804   -4.8389 C   0  0
  -10.5033   -0.6204   -4.9629 C   0  0
  -11.3806    0.1421   -3.9554 C   0  0
  -12.8169   -0.1036   -4.1279 N   0  0
  -13.4789    0.4386   -5.3097 C   0  0
  -13.3230   -1.4506   -3.9180 C   0  0
  -14.6152   -0.5266   -5.6550 C   0  0
  -14.7653   -1.3886   -4.4006 C   0  0
   -5.1021   -3.3116   -8.1129 H   0  0
   -3.9405   -2.3430   -9.6939 H   0  0
   -4.5420   -4.0115   -5.6446 H   0  0
   -7.4212   -2.8786   -8.0605 H   0  0
   -4.7435   -0.5555   -5.5936 H   0  0
   -0.2393   -1.7571   -6.7436 H   0  0
   -2.5297   -4.4840   -4.2863 H   0  0
   -5.2928   -2.6294  -11.4773 H   0  0
   -6.2658    0.4810   -8.6383 H   0  0
   -4.0576    0.6085   -7.2554 H   0  0
   -2.7232    1.3825   -8.0658 H   0  0
   -4.3048    1.4284   -8.7948 H   0  0
   -3.5014    0.4016  -10.9703 H   0  0
   -2.4383   -1.0014  -10.9432 H   0  0
   -1.8816    0.5370  -10.3026 H   0  0
   -9.3259   -2.0320   -6.7890 H   0  0
   -6.6566    0.3048   -4.3355 H   0  0
   -7.2098   -1.9388  -12.8695 H   0  0
   -8.1618    1.1616  -10.0445 H   0  0
   -8.6486   -0.0405  -12.1640 H   0  0
    1.0639   -1.7956   -4.7307 H   0  0
    1.4879   -3.1438   -5.8310 H   0  0
    1.8075   -3.2734   -4.0926 H   0  0
  -10.7666   -0.3529   -5.9880 H   0  0
  -10.6237   -1.6976   -4.8418 H   0  0
  -11.1940    1.2122   -4.0436 H   0  0
  -11.0955   -0.1374   -2.9410 H   0  0
  -12.7917    0.5227   -6.1387 H   0  0
  -13.8483    1.4291   -5.0867 H   0  0
  -13.2437   -1.7321   -2.8783 H   0  0
  -12.7615   -2.1583   -4.5109 H   0  0
  -14.3312   -1.1453   -6.4942 H   0  0
  -15.5306   -0.0156   -5.9152 H   0  0
  -15.3913   -0.8949   -3.6700 H   0  0
  -15.1835   -2.3628   -4.6065 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>
60.9707

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

> <ConfNumber>
80

> <FitValue>
1.14032

> <HBA_5>
1

> <HBA_5_atom>
26

> <HBA_5_fit>
-0.230854

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.347644

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
22

> <HYDROPHOBIC_2_fit>
0.834587

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.0617229

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.822505

> <MapNumber>
1

> <MappedAtoms>
22,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
22,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
26,-8.649,-0.419,-6.641,1.7,HBA_5.11
26,-7.56,-0.18,-3.84,2.3,HBA_5.21
11,-3.58,-0.074,-6.842,1.7,HBA_6.11
11,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_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>
7.17606

> <activityclass>
EstrogenAntagonist

> <cas_rn>
78994-23-7

$$$$
Ametik hydrochloride
  SciTegic09262222253D

 56 57  0  0  0  0            999 V2000
   -6.7860    1.6177   -5.7962 C   0  0
   -6.7096    2.7373   -4.9908 N   0  0
   -7.7177    0.8559   -5.6608 O   0  0
   -5.7201    1.3082   -6.8229 C   0  0
   -7.6170    2.9081   -3.8290 C   0  0
   -6.0349    0.5280   -7.9475 C   0  0
   -4.3991    1.7633   -6.6628 C   0  0
   -7.1427    1.9967   -2.7396 C   0  0
   -5.0523    0.1851   -8.9053 C   0  0
   -3.3954    1.4304   -7.5934 C   0  0
   -5.9376    2.2815   -2.0691 C   0  0
   -7.8648    0.8365   -2.4001 C   0  0
   -5.3474   -0.5551   -9.9699 O   0  0
   -3.7178    0.6420   -8.7179 C   0  0
   -2.1310    1.8226   -7.4536 O   0  0
   -5.3939    1.3528   -1.1735 C   0  0
   -7.3174   -0.0914   -1.4993 C   0  0
   -6.6552   -1.0857  -10.2097 C   0  0
   -2.7028    0.3758   -9.5408 O   0  0
   -1.6840    2.5976   -6.3351 C   0  0
   -6.0499    0.1263   -0.9311 C   0  0
   -2.8265   -0.3967  -10.7376 C   0  0
   -5.5099   -0.8420   -0.2009 O   0  0
   -4.0934   -1.0757   -0.1753 C   0  0
   -3.5919   -1.6622   -1.5179 C   0  0
   -3.5578   -0.6849   -2.6243 N   0  0
   -2.4334    0.2528   -2.5172 C   0  0
   -3.5876   -1.3263   -3.9414 C   0  0
   -5.9951    3.4244   -5.1277 H   0  0
   -7.5835    3.9462   -3.4918 H   0  0
   -8.6483    2.6993   -4.1216 H   0  0
   -7.0532    0.1894   -8.0655 H   0  0
   -4.1503    2.3725   -5.8063 H   0  0
   -5.4184    3.2117   -2.2535 H   0  0
   -8.8327    0.6486   -2.8419 H   0  0
   -4.4634    1.5941   -0.6830 H   0  0
   -7.8705   -0.9860   -1.2538 H   0  0
   -6.9485   -1.7522   -9.3972 H   0  0
   -6.6344   -1.6566  -11.1370 H   0  0
   -7.3788   -0.2751  -10.3170 H   0  0
   -2.2037    3.5563   -6.3076 H   0  0
   -0.6155    2.7833   -6.4446 H   0  0
   -1.8481    2.0486   -5.4065 H   0  0
   -3.1486   -1.4124  -10.5020 H   0  0
   -1.8496   -0.4509  -11.2167 H   0  0
   -3.5201    0.0830  -11.4294 H   0  0
   -3.9154   -1.8151    0.6058 H   0  0
   -3.5540   -0.1819    0.1389 H   0  0
   -4.2608   -2.4826   -1.7822 H   0  0
   -2.6030   -2.1072   -1.3966 H   0  0
   -1.4836   -0.2746   -2.6106 H   0  0
   -2.4481    0.7701   -1.5588 H   0  0
   -2.4943    1.0059   -3.3038 H   0  0
   -4.4749   -1.9526   -4.0378 H   0  0
   -2.7025   -1.9485   -4.0873 H   0  0
   -3.6213   -0.5736   -4.7302 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>
47.6633

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

> <ConfNumber>
27

> <FitValue>
0.918413

> <HBA_5>
1

> <HBA_5_atom>
3

> <HBA_5_fit>
-0.449075

> <HBA_6>
1

> <HBA_6_atom>
15

> <HBA_6_fit>
-0.545578

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
18

> <HYDROPHOBIC_2_fit>
0.632784

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.688594

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <MapNumber>
1

> <MappedAtoms>
27,-2.981,0.07,-3.151,1.7,PosIonizable_1.11
18,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
22,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
3,-8.649,-0.419,-6.641,1.7,HBA_5.11
3,-7.56,-0.18,-3.84,2.3,HBA_5.21
15,-3.58,-0.074,-6.842,1.7,HBA_6.11
15,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C21H28N2O5

> <Molecular_Weight>
388.469

> <Pharmprint>
'111011'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
27

> <PosIonizable_1_fit>
0.591688

> <RelativeEnergy>
5.38149

> <cas_rn>
554-92-7

> <nsc>
37882

$$$$
Aminazin monohydrochloride
  SciTegic09262222253D

 40 42  0  0  0  0            999 V2000
   -1.8661    4.6600   -6.1342 C   0  0
   -3.2592    4.8548   -5.9488 C   0  0
   -4.1767    3.8070   -6.2270 C   0  0
   -1.3789    3.4309   -6.6372 C   0  0
   -2.3210    2.4319   -6.9511 C   0  0
   -3.7135    2.5524   -6.7135 C   0  0
   -4.5652    1.4960   -6.9141 N   0  0
   -1.7865    1.0038   -7.6752 S   0  0
   -3.1170    0.4354   -8.5552 C   0  0
   -4.4077    0.8168   -8.1020 C   0  0
   -5.5122    0.4493   -8.9320 C   0  0
   -5.3048   -0.2817  -10.1417 C   0  0
   -3.9958   -0.7067  -10.4958 C   0  0
   -2.8838   -0.3550   -9.6959 C   0  0
   -6.6143   -0.6556  -11.2092 Cl  0  0
   -5.5527    1.0884   -5.8659 C   0  0
   -4.9197    0.9495   -4.4467 C   0  0
   -3.7595   -0.0769   -4.3344 C   0  0
   -3.0792   -0.1117   -3.0097 N   0  0
   -3.9858   -0.5207   -1.9296 C   0  0
   -1.8837   -0.9642   -3.0575 C   0  0
   -1.1746    5.4543   -5.8924 H   0  0
   -3.6250    5.8065   -5.5893 H   0  0
   -5.2304    3.9763   -6.0589 H   0  0
   -0.3210    3.2694   -6.7837 H   0  0
   -6.5157    0.7300   -8.6458 H   0  0
   -3.8327   -1.2985  -11.3855 H   0  0
   -1.8860   -0.6733   -9.9619 H   0  0
   -6.0145    0.1368   -6.1381 H   0  0
   -6.3619    1.8193   -5.8414 H   0  0
   -5.7192    0.6640   -3.7633 H   0  0
   -4.5746    1.9237   -4.0995 H   0  0
   -3.0138    0.1584   -5.0926 H   0  0
   -4.1316   -1.0733   -4.5779 H   0  0
   -4.3890   -1.5165   -2.1195 H   0  0
   -4.8116    0.1826   -1.8320 H   0  0
   -3.4542   -0.5366   -0.9780 H   0  0
   -1.1928   -0.6088   -3.8226 H   0  0
   -2.1548   -1.9965   -3.2819 H   0  0
   -1.3626   -0.9395   -2.0994 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>
0.684452

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
8

> <HBA_6_fit>
-0.132638

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
15

> <HYDROPHOBIC_2_fit>
0.612346

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
14

> <HYDROPHOBIC_3_fit>
-0.77359

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <LogP>
5.19

> <MapNumber>
1

> <MappedAtoms>
19,-2.981,0.07,-3.151,1.7,PosIonizable_1.11
15,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
14,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
8,-3.58,-0.074,-6.842,1.7,HBA_6.11
8,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C17H19N2SCl

> <Molecular_Weight>
318.872

> <Pharmprint>
'111001'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
19

> <PosIonizable_1_fit>
0.978333

> <RelativeEnergy>
7.91635

> <activityclass>
Antipsychotic

> <cas_rn>
69-09-0

> <nsc>
17479

$$$$
sulfonamide5HT2c_19
  SciTegic09262222253D

 55 58  0  0  0  0            999 V2000
  -10.7920    0.4047   -5.5912 C   0  0
  -11.3185   -0.8789   -5.3085 C   0  0
  -12.7362   -1.0344   -4.8874 C   0  0
  -10.4484   -1.9905   -5.4449 C   0  0
   -9.1165   -1.8206   -5.8739 C   0  0
   -8.6147   -0.5403   -6.1640 C   0  0
   -9.4622    0.5713   -6.0155 C   0  0
   -6.9669   -0.3529   -6.7165 S   0  0
   -6.9450   -0.6499   -8.3304 N   0  0
   -5.9252   -0.3510   -9.1858 C   0  0
   -6.5374    1.0166   -6.4951 O   0  0
   -6.1366   -0.3523  -10.5983 C   0  0
   -5.0833    0.0102  -11.4770 C   0  0
   -3.8009    0.3809  -10.9944 C   0  0
   -3.5620    0.3224   -9.5933 C   0  0
   -4.6210   -0.0306   -8.7077 C   0  0
   -6.1182   -1.3391   -6.0624 O   0  0
   -0.9788   -0.6325  -10.9084 N   0  0
   -1.2596    0.5466  -11.7366 C   0  0
   -2.7672    0.8396  -11.9828 C   0  0
   -2.2158    0.6359   -9.0549 C   0  0
   -1.1165   -0.3819   -9.4556 C   0  0
    0.2880   -1.2899  -11.2276 C   0  0
  -13.7204   -0.1211   -5.3494 C   0  0
  -15.0689   -0.2498   -4.9819 C   0  0
  -15.4730   -1.2990   -4.1428 C   0  0
  -14.5143   -2.2113   -3.6621 C   0  0
  -13.1626   -2.0820   -4.0313 C   0  0
  -17.1227   -1.4685   -3.7094 Cl  0  0
   -7.4543   -0.7177  -11.1859 C   0  0
  -11.3950    1.2960   -5.4882 H   0  0
  -10.7898   -2.9940   -5.2291 H   0  0
   -8.4775   -2.6860   -5.9809 H   0  0
   -9.0895    1.5615   -6.2294 H   0  0
   -7.7412   -1.1387   -8.6908 H   0  0
   -5.2644    0.0093  -12.5439 H   0  0
   -4.4150   -0.0511   -7.6489 H   0  0
   -0.7929    0.4215  -12.7217 H   0  0
   -0.7535    1.4173  -11.3044 H   0  0
   -3.0141    0.4430  -12.9786 H   0  0
   -2.8826    1.9267  -12.0733 H   0  0
   -2.2464    0.6979   -7.9668 H   0  0
   -1.9353    1.6406   -9.3755 H   0  0
   -1.2901   -1.3381   -8.9536 H   0  0
   -0.1627   -0.0027   -9.0734 H   0  0
    0.4184   -2.1813  -10.6106 H   0  0
    1.1208   -0.6165  -11.0481 H   0  0
    0.3056   -1.5991  -12.2745 H   0  0
  -13.4665    0.6966   -6.0063 H   0  0
  -15.7944    0.4635   -5.3542 H   0  0
  -14.8068   -3.0207   -3.0078 H   0  0
  -12.4549   -2.8055   -3.6446 H   0  0
   -7.6898   -1.7573  -10.9480 H   0  0
   -7.4776   -0.6156  -12.2778 H   0  0
   -8.2426   -0.0742  -10.7837 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>
62.1832

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

> <ConfNumber>
22

> <FitValue>
0.391418

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
-0.758176

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
-1.42688

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
30

> <HYDROPHOBIC_2_fit>
0.864355

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
19

> <HYDROPHOBIC_3_fit>
0.950753

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
26

> <HYDROPHOBIC_4_fit>
0.761368

> <MapNumber>
1

> <MappedAtoms>
30,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
19,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
26,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
11,-8.649,-0.419,-6.641,1.7,HBA_5.11
11,-7.56,-0.18,-3.84,2.3,HBA_5.21
17,-3.58,-0.074,-6.842,1.7,HBA_6.11
17,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_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>
7.63743

> <pKi-5HT2c>
7.1

$$$$
sulfonamide5HT2c_23
  SciTegic09262222253D

 56 59  0  0  0  0            999 V2000
  -10.0559   -1.6582   -4.9268 C   0  0
  -11.1039   -0.9201   -5.5304 C   0  0
  -12.5129   -1.0727   -5.0753 C   0  0
  -10.7642   -0.0315   -6.5814 C   0  0
   -9.4321    0.1184   -7.0035 C   0  0
   -8.4065   -0.6135   -6.3842 C   0  0
   -8.7237   -1.5055   -5.3465 C   0  0
   -6.7591   -0.4036   -6.8923 S   0  0
   -6.6690   -0.7472   -8.4915 N   0  0
   -5.6619   -0.3420   -9.3093 C   0  0
   -5.9013   -1.3396   -6.1838 O   0  0
   -5.7736   -0.2468  -10.7448 C   0  0
   -4.6418    0.1446  -11.5035 C   0  0
   -3.4153    0.4768  -10.8898 C   0  0
   -3.3015    0.4093   -9.4839 C   0  0
   -4.4139    0.0030   -8.7111 C   0  0
   -6.3986    0.9890   -6.6834 O   0  0
   -0.9181   -0.9196  -10.4503 N   0  0
   -1.0486   -0.0921  -11.6685 C   0  0
   -2.2387    0.8975  -11.6959 C   0  0
   -2.0088    0.7667   -8.8448 C   0  0
   -0.8503   -0.2149   -9.1512 C   0  0
    0.1555   -1.9096  -10.5808 C   0  0
  -12.8170   -1.5323   -3.7684 C   0  0
  -14.1467   -1.6752   -3.3380 C   0  0
  -15.2057   -1.3562   -4.2021 C   0  0
  -14.9285   -0.8975   -5.5008 C   0  0
  -13.5976   -0.7607   -5.9314 C   0  0
  -16.8283   -1.5259   -3.6737 Cl  0  0
   -6.8627   -0.4650  -11.5248 O   0  0
   -8.1815   -0.7284  -11.0471 C   0  0
  -10.2453   -2.3620   -4.1299 H   0  0
  -11.5112    0.5614   -7.0864 H   0  0
   -9.1968    0.8001   -7.8074 H   0  0
   -7.9455   -2.0776   -4.8634 H   0  0
   -7.3686   -1.3679   -8.8338 H   0  0
   -4.7217    0.1957  -12.5802 H   0  0
   -4.2795   -0.0423   -7.6402 H   0  0
   -0.1184    0.4523  -11.8386 H   0  0
   -1.1609   -0.7633  -12.5201 H   0  0
   -2.5278    1.0741  -12.7334 H   0  0
   -1.9056    1.8733  -11.3401 H   0  0
   -2.1245    0.8504   -7.7620 H   0  0
   -1.7266    1.7701   -9.1634 H   0  0
   -0.8400   -0.9668   -8.3604 H   0  0
    0.1012    0.3121   -9.0736 H   0  0
    0.0167   -2.5069  -11.4830 H   0  0
    1.1261   -1.4158  -10.6339 H   0  0
    0.1546   -2.5886   -9.7275 H   0  0
  -12.0403   -1.7830   -3.0616 H   0  0
  -14.3420   -2.0312   -2.3365 H   0  0
  -15.7313   -0.6470   -6.1793 H   0  0
  -13.4396   -0.4121   -6.9420 H   0  0
   -8.4856    0.0200  -10.3136 H   0  0
   -8.8677   -0.6689  -11.8918 H   0  0
   -8.2451   -1.7411  -10.6499 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>
67.1808

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

> <ConfNumber>
29

> <FitValue>
0.347017

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.853452

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-1.06864

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
5

> <HYDROPHOBIC_2_fit>
0.734559

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
17

> <HYDROPHOBIC_3_fit>
0.929444

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
31

> <HYDROPHOBIC_4_fit>
0.605103

> <MapNumber>
1

> <MappedAtoms>
5,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
17,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
31,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
17,-8.649,-0.419,-6.641,1.7,HBA_5.11
17,-7.56,-0.18,-3.84,2.3,HBA_5.21
11,-3.58,-0.074,-6.842,1.7,HBA_6.11
11,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_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>
9.95112

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_20
  SciTegic09262222253D

 61 64  0  0  0  0            999 V2000
  -10.1734   -1.7715   -5.1046 C   0  0
  -11.1528   -0.8102   -5.4573 C   0  0
  -12.5792   -0.9932   -5.0836 C   0  0
  -10.7305    0.3323   -6.1822 C   0  0
   -9.3890    0.4935   -6.5617 C   0  0
   -8.4367   -0.4790   -6.2188 C   0  0
   -8.8293   -1.6069   -5.4808 C   0  0
   -6.7933   -0.2847   -6.7383 S   0  0
   -6.8043   -0.5037   -8.3587 N   0  0
   -5.8065   -0.1470   -9.2044 C   0  0
   -5.9526   -1.3079   -6.1399 O   0  0
   -5.9933   -0.0923  -10.6304 C   0  0
   -4.8965    0.2757  -11.4582 C   0  0
   -3.6357    0.6011  -10.9092 C   0  0
   -3.4507    0.5560   -9.5077 C   0  0
   -4.5279    0.1833   -8.6714 C   0  0
   -6.3695    1.0732   -6.4382 O   0  0
   -1.1505   -0.8355  -10.5694 N   0  0
   -1.3264   -0.0289  -11.7971 C   0  0
   -2.4943    0.9887  -11.7803 C   0  0
   -2.1201    0.9000   -8.9422 C   0  0
   -0.9965   -0.1090   -9.2907 C   0  0
   -0.1116   -1.8548  -10.7402 C   0  0
  -12.9518   -1.7839   -3.9675 C   0  0
  -14.3022   -1.9594   -3.6225 C   0  0
  -15.3104   -1.3431   -4.3814 C   0  0
  -14.9618   -0.5527   -5.4882 C   0  0
  -13.6124   -0.3823   -5.8356 C   0  0
  -16.9583   -1.5552   -3.9600 Cl  0  0
   -7.2965   -0.3983  -11.3142 C   0  0
   -7.6505   -1.8991  -11.3068 C   0  0
   -8.4665    0.5082  -10.8715 C   0  0
  -10.4274   -2.6590   -4.5449 H   0  0
  -11.4225    1.1120   -6.4649 H   0  0
   -9.0898    1.3679   -7.1199 H   0  0
   -8.1023   -2.3549   -5.2020 H   0  0
   -7.5955   -0.9938   -8.7172 H   0  0
   -5.0201    0.3117  -12.5310 H   0  0
   -4.3460    0.1535   -7.6064 H   0  0
   -0.3944    0.4906  -12.0262 H   0  0
   -1.5005   -0.7133  -12.6283 H   0  0
   -2.8331    1.1560  -12.8050 H   0  0
   -2.1237    1.9624  -11.4564 H   0  0
   -2.1790    1.0045   -7.8573 H   0  0
   -1.8370    1.8934   -9.2937 H   0  0
   -0.9568   -0.8457   -8.4865 H   0  0
   -0.0319    0.4014   -9.2763 H   0  0
   -0.3125   -2.4628  -11.6238 H   0  0
    0.8681   -1.3878  -10.8534 H   0  0
   -0.0830   -2.5202   -9.8765 H   0  0
  -12.2131   -2.2706   -3.3493 H   0  0
  -14.5526   -2.5711   -2.7673 H   0  0
  -15.7256   -0.0699   -6.0817 H   0  0
  -13.3979    0.2289   -6.7012 H   0  0
   -7.1797   -0.1593  -12.3741 H   0  0
   -6.8363   -2.4979  -11.7180 H   0  0
   -7.8764   -2.2909  -10.3164 H   0  0
   -8.5281   -2.0849  -11.9271 H   0  0
   -8.8456    0.2826   -9.8767 H   0  0
   -8.1817    1.5613  -10.8894 H   0  0
   -9.3092    0.3941  -11.5540 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>
61.8934

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

> <ConfNumber>
17

> <FitValue>
0.320744

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.914156

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-1.14425

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
32

> <HYDROPHOBIC_2_fit>
0.776468

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
4

> <HYDROPHOBIC_3_fit>
0.942453

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.660233

> <MapNumber>
1

> <MappedAtoms>
32,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
4,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
17,-8.649,-0.419,-6.641,1.7,HBA_5.11
17,-7.56,-0.18,-3.84,2.3,HBA_5.21
11,-3.58,-0.074,-6.842,1.7,HBA_6.11
11,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_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>
4.5664

> <pKi-5HT2c>
7.8

$$$$
sulfonamide5HT2c_21
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
  -10.9832   -0.2606   -6.5206 C   0  0
  -11.3053   -0.8460   -5.2690 C   0  0
  -12.7216   -0.9594   -4.7995 C   0  0
  -10.2244   -1.3201   -4.4837 C   0  0
   -8.8940   -1.2212   -4.9303 C   0  0
   -8.5949   -0.6374   -6.1731 C   0  0
   -9.6520   -0.1534   -6.9626 C   0  0
   -6.9288   -0.4835   -6.6953 S   0  0
   -6.8166   -0.7968   -8.3091 N   0  0
   -5.8087   -0.4061   -9.1507 C   0  0
   -6.5116    0.8836   -6.4477 O   0  0
   -5.9621   -0.4095  -10.5754 C   0  0
   -4.9048    0.0237  -11.4123 C   0  0
   -3.6584    0.4632  -10.8970 C   0  0
   -3.4758    0.4384   -9.4751 C   0  0
   -4.5491    0.0160   -8.6324 C   0  0
   -6.1217   -1.4716   -6.0003 O   0  0
   -0.7114   -0.0805  -10.6524 N   0  0
   -1.1431    1.0504  -11.4814 C   0  0
   -2.6335    0.9227  -11.8969 C   0  0
   -2.1850    0.8478   -8.8480 C   0  0
   -0.9901   -0.0626   -9.2173 C   0  0
    0.6765   -0.4547  -10.9285 C   0  0
  -13.7530   -0.1687   -5.3689 C   0  0
  -15.0875   -0.2879   -4.9435 C   0  0
  -15.4277   -1.2000   -3.9317 C   0  0
  -14.4246   -1.9835   -3.3429 C   0  0
  -13.0908   -1.8675   -3.7739 C   0  0
  -17.0557   -1.3517   -3.4158 Cl  0  0
   -7.5508   -0.9531  -11.4543 Br  0  0
  -11.7523    0.1218   -7.1773 H   0  0
  -10.3868   -1.7687   -3.5148 H   0  0
   -8.0993   -1.6005   -4.3015 H   0  0
   -9.4484    0.3037   -7.9212 H   0  0
   -7.5395   -1.3897   -8.6658 H   0  0
   -5.0362    0.0261  -12.4827 H   0  0
   -4.3844    0.0187   -7.5660 H   0  0
   -0.5313    1.0952  -12.3862 H   0  0
   -0.9374    1.9904  -10.9793 H   0  0
   -2.6585    0.2292  -12.7468 H   0  0
   -2.9648    1.8840  -12.3024 H   0  0
   -2.2788    0.8536   -7.7553 H   0  0
   -1.9887    1.8890   -9.1255 H   0  0
   -1.1853   -1.0863   -8.8916 H   0  0
   -0.1056    0.2722   -8.6682 H   0  0
    0.9493   -1.3510  -10.3716 H   0  0
    1.3507    0.3404  -10.6116 H   0  0
    0.8368   -0.6367  -11.9909 H   0  0
  -13.5581    0.5578   -6.1429 H   0  0
  -15.8518    0.3244   -5.4024 H   0  0
  -14.6748   -2.6836   -2.5585 H   0  0
  -12.3719   -2.5045   -3.2830 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>
64.9558

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

> <ConfNumber>
29

> <FitValue>
0.120692

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
-0.633416

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
-1.57607

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
30

> <HYDROPHOBIC_2_fit>
0.679159

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
19

> <HYDROPHOBIC_3_fit>
0.850925

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
25

> <HYDROPHOBIC_4_fit>
0.800091

> <MapNumber>
1

> <MappedAtoms>
30,-7.46,-0.56,-10.58,1.7,HYDROPHOBIC_2.11
19,-1.94,-0.08,-10.62,1.7,HYDROPHOBIC_3.11
25,-14.88,-0.76,-4.34,1.7,HYDROPHOBIC_4.11
11,-8.649,-0.419,-6.641,1.7,HBA_5.11
11,-7.56,-0.18,-3.84,2.3,HBA_5.21
17,-3.58,-0.074,-6.842,1.7,HBA_6.11
17,-0.66,0.16,-7.52,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

> <MappedLocations>
HBA_5.11,HBA_5.21,HBA_6.11,HBA_6.21,HYDROPHOBIC_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>
8.75099

> <pKi-5HT2c>
6.9

$$$$
