Acrichine
  SciTegic09262222253D

 58 60  0  0  1  0            999 V2000
   -3.4690    0.9661   -0.0723 N   0  0
   -4.0400    1.1615   -1.4443 C   0  0  3  0  0  0
   -3.0564   -0.2360    0.4137 C   0  0
   -4.1701    2.6650   -1.7793 C   0  0
   -3.2431    0.4004   -2.5243 C   0  0
   -1.6710   -0.4311    0.7733 C   0  0
   -3.9662   -1.3428    0.5890 C   0  0
   -2.8278    3.3648   -2.0826 C   0  0
   -1.2346   -1.7336    1.1849 C   0  0
   -0.7065    0.6310    0.7326 C   0  0
   -3.4498   -2.6207    0.9854 C   0  0
   -5.3755   -1.2122    0.3993 C   0  0
   -2.8264    4.8872   -1.8047 C   0  0
   -2.1151   -2.7847    1.2626 N   0  0
    0.1195   -1.9538    1.5212 C   0  0
    0.6532    0.3947    1.0822 C   0  0
   -4.3206   -3.7321    1.1050 C   0  0
   -6.2333   -2.3279    0.5264 C   0  0
   -2.2926    5.2570   -0.4770 N   0  0
    1.0513   -0.8989    1.4706 C   0  0
    1.6221    1.3374    1.0757 O   0  0
   -5.7061   -3.5917    0.8692 C   0  0
   -3.1972    4.8113    0.6018 C   0  0
   -0.8995    4.8542   -0.2266 C   0  0
    1.3663    2.6882    0.7028 C   0  0
   -6.7473   -4.9481    1.0051 Cl  0  0
   -2.7171    5.1590    2.0215 C   0  0
    0.0574    5.1168   -1.3940 C   0  0
   -3.3249    1.7493    0.5232 H   0  0
   -5.0518    0.7682   -1.4570 H   0  0
   -4.8187    2.7817   -2.6487 H   0  0
   -4.7024    3.1721   -0.9716 H   0  0
   -2.1917    0.6891   -2.5354 H   0  0
   -3.2878   -0.6802   -2.3689 H   0  0
   -3.6505    0.5998   -3.5156 H   0  0
   -2.0184    2.8747   -1.5476 H   0  0
   -2.6018    3.2025   -3.1357 H   0  0
   -0.9983    1.6249    0.4354 H   0  0
   -5.8366   -0.2668    0.1601 H   0  0
   -2.2318    5.3883   -2.5669 H   0  0
   -3.8277    5.2972   -1.9217 H   0  0
    0.4620   -2.9331    1.8234 H   0  0
   -3.9253   -4.7005    1.3808 H   0  0
   -7.2927   -2.2004    0.3605 H   0  0
    2.0817   -1.0877    1.7317 H   0  0
   -4.1864    5.2412    0.4398 H   0  0
   -3.3049    3.7366    0.5598 H   0  0
   -0.5217    5.3852    0.6447 H   0  0
   -0.8895    3.7999    0.0226 H   0  0
    0.6468    3.1330    1.3945 H   0  0
    2.3008    3.2488    0.7648 H   0  0
    1.0068    2.7243   -0.3285 H   0  0
   -1.8036    4.6222    2.2900 H   0  0
   -2.5338    6.2317    2.1243 H   0  0
   -3.4752    4.8833    2.7530 H   0  0
   -0.1532    4.4655   -2.2416 H   0  0
   -0.0026    6.1498   -1.7345 H   0  0
    1.0866    4.9325   -1.0943 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>
57.6701

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

> <ConfNumber>
65

> <FitValue>
3.6297

> <HBA_5>
1

> <HBA_5_atom>
21

> <HBA_5_fit>
0.411942

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
0.71688

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
5

> <HYDROPHOBIC_2_fit>
0.641986

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
23

> <HYDROPHOBIC_3_fit>
0.9154

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
5

> <HYDROPHOBIC_4_fit>
0.943491

> <MapNumber>
1

> <MappedAtoms>
5,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
23,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
5,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
21,1.691,1.701,0.631,1.7,HBA_5.11
21,2.42,-0.58,2.48,2.3,HBA_5.21
14,-1.144,-2.321,0.783,1.7,HBA_6.11
14,-0.7,-4.96,2.14,2.3,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>
6.76418

> <cas_rn>
69-05-6

> <nsc>
14229

$$$$
PIMOZIDE
  SciTegic09262222253D

 63 67  0  0  0  0            999 V2000
   -0.7850    5.3147   -2.3808 C   0  0
    0.4016    5.7922   -1.7578 C   0  0
    1.1438    4.9538   -0.8850 C   0  0
   -1.2449    3.9934   -2.1404 C   0  0
   -0.4896    3.1722   -1.2720 C   0  0
    0.6710    3.6423   -0.6588 C   0  0
    1.2632    2.6061    0.1957 N   0  0
    0.3606    1.5298    0.0137 C   0  0
   -0.7270    1.7835   -0.8587 N   0  0
    0.5121    0.4659    0.5682 O   0  0
   -1.8062    0.8561   -1.2315 C   0  0
   -1.8487    0.5594   -2.7415 C   0  0
   -2.9844   -0.4159   -3.0867 C   0  0
   -4.2799    0.0829   -2.5965 N   0  0
   -4.2876    0.3282   -1.1449 C   0  0
   -3.1883    1.3253   -0.7450 C   0  0
   -5.4354   -0.6928   -3.0749 C   0  0
   -5.4601   -2.1499   -2.5751 C   0  0
   -6.6862   -2.9186   -3.0935 C   0  0
   -6.6865   -4.4173   -2.6905 C   0  0
   -7.7459   -5.2291   -3.3955 C   0  0
   -6.7603   -4.6498   -1.2007 C   0  0
   -7.7476   -4.0204   -0.4111 C   0  0
   -7.8068   -4.2495    0.9738 C   0  0
   -6.8796   -5.1102    1.5847 C   0  0
   -5.8916   -5.7399    0.8097 C   0  0
   -5.8326   -5.5101   -0.5751 C   0  0
   -7.4178   -6.4901   -3.9376 C   0  0
   -8.3893   -7.2576   -4.6008 C   0  0
   -9.7012   -6.7723   -4.7284 C   0  0
  -10.0407   -5.5201   -4.1898 C   0  0
   -9.0691   -4.7531   -3.5254 C   0  0
   -6.9373   -5.3292    2.8964 F   0  0
  -10.6214   -7.4981   -5.3589 F   0  0
   -1.3412    5.9623   -3.0420 H   0  0
    0.7406    6.7997   -1.9498 H   0  0
    2.0450    5.3105   -0.4080 H   0  0
   -2.1474    3.6359   -2.6125 H   0  0
    2.0940    2.6925    0.7455 H   0  0
   -1.6033   -0.0931   -0.7324 H   0  0
   -0.8970    0.1400   -3.0713 H   0  0
   -1.9926    1.4787   -3.3094 H   0  0
   -2.7750   -1.3911   -2.6459 H   0  0
   -3.0295   -0.5540   -4.1675 H   0  0
   -4.1415   -0.6119   -0.6120 H   0  0
   -5.2600    0.7199   -0.8448 H   0  0
   -3.4269    2.3045   -1.1626 H   0  0
   -3.1861    1.4454    0.3395 H   0  0
   -6.3514   -0.1863   -2.7690 H   0  0
   -5.4393   -0.6807   -4.1654 H   0  0
   -4.5595   -2.6724   -2.8970 H   0  0
   -5.4593   -2.1698   -1.4858 H   0  0
   -7.5907   -2.4119   -2.7551 H   0  0
   -6.6954   -2.8438   -4.1823 H   0  0
   -5.7186   -4.7890   -3.0370 H   0  0
   -8.4695   -3.3563   -0.8625 H   0  0
   -8.5674   -3.7617    1.5662 H   0  0
   -5.1755   -6.4022    1.2746 H   0  0
   -5.0675   -6.0007   -1.1590 H   0  0
   -6.4125   -6.8754   -3.8455 H   0  0
   -8.1231   -8.2207   -5.0113 H   0  0
  -11.0489   -5.1433   -4.2841 H   0  0
   -9.3511   -3.7945   -3.1164 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>
64.5978

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

> <ConfNumber>
7

> <FitValue>
3.29686

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
0.439256

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
14

> <HYDROPHOBIC_2_fit>
0.896036

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
1

> <HYDROPHOBIC_3_fit>
0.982234

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
23

> <HYDROPHOBIC_4_fit>
0.979331

> <LogP>
6.3

> <MapNumber>
1

> <MappedAtoms>
14,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
1,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
23,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
10,1.691,1.701,0.631,1.7,HBA_5.11
10,2.42,-0.58,2.48,2.3,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>
C28H29N3OF2

> <Molecular_Weight>
461.557

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
0.560809

> <activityclass>
Antipsychotic

> <cas_rn>
2062-78-4

> <nsc>
170984

$$$$
Ametik hydrochloride
  SciTegic09262222253D

 56 57  0  0  0  0            999 V2000
   -1.9170   -2.0692    0.9939 C   0  0
   -3.2614   -2.3909    0.9107 N   0  0
   -1.1484   -2.8747    1.4711 O   0  0
   -1.3837   -0.7338    0.4959 C   0  0
   -3.7933   -3.7308    1.3045 C   0  0
   -0.1025   -0.3003    0.8777 C   0  0
   -2.1348    0.0949   -0.3590 C   0  0
   -5.1571   -4.0957    0.7567 C   0  0
    0.4356    0.9211    0.4312 C   0  0
   -1.6354    1.3288   -0.8315 C   0  0
   -5.7037   -3.4632   -0.3829 C   0  0
   -5.9155   -5.1038    1.3906 C   0  0
    1.6633    1.1983    0.8757 O   0  0
   -0.3334    1.7525   -0.4335 C   0  0
   -2.3606    2.0960   -1.6429 O   0  0
   -6.9736   -3.8134   -0.8598 C   0  0
   -7.1848   -5.4648    0.9012 C   0  0
    2.3972    2.3817    0.5357 C   0  0
    0.2183    2.8996   -0.8323 O   0  0
   -3.6665    1.7314   -2.1075 C   0  0
   -7.7329   -4.8251   -0.2262 C   0  0
   -0.4121    3.8378   -1.7090 C   0  0
   -8.9395   -5.2069   -0.6464 O   0  0
   -9.6286   -4.5426   -1.7166 C   0  0
  -10.2302   -3.1998   -1.2444 C   0  0
  -10.4579   -2.2422   -2.3407 N   0  0
  -11.0515   -0.9885   -1.8654 C   0  0
  -11.2613   -2.7995   -3.4385 C   0  0
   -3.9102   -1.7104    0.5750 H   0  0
   -3.0901   -4.4972    0.9728 H   0  0
   -3.8088   -3.7763    2.3948 H   0  0
    0.4941   -0.9189    1.5332 H   0  0
   -3.1168   -0.2209   -0.6689 H   0  0
   -5.1619   -2.6973   -0.9175 H   0  0
   -5.5206   -5.6080    2.2612 H   0  0
   -7.3497   -3.2874   -1.7240 H   0  0
   -7.7445   -6.2427    1.4002 H   0  0
    2.5688    2.4258   -0.5411 H   0  0
    3.3659    2.3422    1.0341 H   0  0
    1.8687    3.2701    0.8850 H   0  0
   -3.6183    0.8036   -2.6818 H   0  0
   -4.0383    2.5222   -2.7577 H   0  0
   -4.3521    1.6235   -1.2646 H   0  0
   -0.6119    3.3782   -2.6785 H   0  0
    0.2688    4.6747   -1.8648 H   0  0
   -1.3279    4.2244   -1.2593 H   0  0
  -10.4361   -5.1994   -2.0421 H   0  0
   -8.9639   -4.4393   -2.5764 H   0  0
   -9.5701   -2.7307   -0.5155 H   0  0
  -11.1691   -3.3922   -0.7232 H   0  0
  -10.4241   -0.5429   -1.0937 H   0  0
  -12.0438   -1.1663   -1.4473 H   0  0
  -11.1387   -0.2735   -2.6841 H   0  0
  -12.2472   -3.0985   -3.0796 H   0  0
  -10.7713   -3.6667   -3.8792 H   0  0
  -11.3891   -2.0602   -4.2305 H   0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  1  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  6  9  1  0
  7 10  2  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
  9 14  2  0
 10 15  1  0
 10 14  1  0
 11 16  1  0
 12 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  2  0
 17 21  1  0
 19 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  2 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END
> <Name>
Ametik hydrochloride

> <AbsoluteEnergy>
49.7626

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

> <ConfNumber>
48

> <FitValue>
3.20023

> <HBA_5>
1

> <HBA_5_atom>
13

> <HBA_5_fit>
0.908107

> <HBA_6>
1

> <HBA_6_atom>
3

> <HBA_6_fit>
0.639254

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
20

> <HYDROPHOBIC_2_fit>
0.33675

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.483373

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
17

> <HYDROPHOBIC_4_fit>
0.832744

> <MapNumber>
1

> <MappedAtoms>
20,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
22,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
17,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
13,1.691,1.701,0.631,1.7,HBA_5.11
13,2.42,-0.58,2.48,2.3,HBA_5.21
3,-1.144,-2.321,0.783,1.7,HBA_6.11
3,-0.7,-4.96,2.14,2.3,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>
C21H28N2O5

> <Molecular_Weight>
388.469

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
7.48073

> <cas_rn>
554-92-7

> <nsc>
37882

$$$$
Enclomiphene
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
    0.4805    2.1406   -0.1788 C   0  0
    0.0376    0.8815    0.5523 C   0  0
    1.8523    2.7003    0.1831 C   0  0
   -0.3784    2.7165   -1.0842 C   0  0
    0.7144   -0.3454    0.3861 C   0  0
   -1.1048    0.9344    1.3812 C   0  0
    2.2592    2.6907    1.5363 C   0  0
    2.7423    3.2391   -0.7807 C   0  0
   -1.6634    2.0073   -1.4937 C   0  0
   -0.1005    4.2841   -1.8023 Cl  0  0
    0.1629   -1.5235    0.9257 C   0  0
   -1.6387   -0.2384    1.9257 C   0  0
    3.5028    3.2204    1.9250 C   0  0
    3.9861    3.7754   -0.3903 C   0  0
   -1.6312    0.6760   -1.9661 C   0  0
   -2.9130    2.6616   -1.3846 C   0  0
   -1.0474   -1.4940    1.6496 C   0  0
    4.3655    3.7681    0.9651 C   0  0
   -2.8240   -0.0231   -2.2201 C   0  0
   -4.1070    1.9682   -1.6577 C   0  0
   -1.5869   -2.6490    2.0276 O   0  0
   -4.0645    0.6207   -2.0493 C   0  0
   -2.7871   -2.7202    2.8236 C   0  0
   -3.3992   -4.1319    2.7692 C   0  0
   -4.2415   -4.3083    1.5678 N   0  0
   -5.4796   -5.0780    1.8034 C   0  0
   -3.4869   -4.6675    0.3560 C   0  0
   -6.5053   -4.9124    0.6613 C   0  0
   -3.1009   -6.1528    0.2885 C   0  0
    1.6440   -0.3904   -0.1696 H   0  0
   -1.5876    1.8778    1.5929 H   0  0
    1.6201    2.2813    2.3020 H   0  0
    2.4895    3.2460   -1.8317 H   0  0
    0.6755   -2.4642    0.7751 H   0  0
   -2.5145   -0.1509    2.5509 H   0  0
    3.7943    3.2051    2.9663 H   0  0
    4.6541    4.1909   -1.1312 H   0  0
   -0.6847    0.1777   -2.1256 H   0  0
   -2.9677    3.6977   -1.0770 H   0  0
    5.3196    4.1790    1.2664 H   0  0
   -2.7875   -1.0523   -2.5465 H   0  0
   -5.0611    2.4713   -1.5655 H   0  0
   -4.9790    0.0723   -2.2307 H   0  0
   -3.5333   -2.0153    2.4604 H   0  0
   -2.5328   -2.4497    3.8511 H   0  0
   -4.0196   -4.2358    3.6684 H   0  0
   -2.6414   -4.9162    2.8317 H   0  0
   -5.9626   -4.7069    2.7176 H   0  0
   -5.2411   -6.1309    1.9895 H   0  0
   -2.5930   -4.0459    0.2764 H   0  0
   -4.0854   -4.4221   -0.5185 H   0  0
   -6.1499   -5.3441   -0.2792 H   0  0
   -6.7347   -3.8588    0.4868 H   0  0
   -7.4348   -5.4150    0.9227 H   0  0
   -3.9799   -6.7964    0.2108 H   0  0
   -2.5182   -6.4798    1.1612 H   0  0
   -2.4881   -6.3370   -0.5976 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>
71.2173

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

> <ConfNumber>
57

> <FitValue>
3.1458

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
21

> <HBA_6_fit>
0.570297

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
19

> <HYDROPHOBIC_2_fit>
0.823744

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
10

> <HYDROPHOBIC_3_fit>
0.839564

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
28

> <HYDROPHOBIC_4_fit>
0.912192

> <MapNumber>
1

> <MappedAtoms>
19,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
10,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
28,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
21,-1.144,-2.321,0.783,1.7,HBA_6.11
21,-0.7,-4.96,2.14,2.3,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>
C26H28NOCl

> <Molecular_Weight>
405.97

> <Pharmprint>
'011101'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
7.34573

> <activityclass>
EstrogenAntagonist

> <cas_rn>
15690-57-0

$$$$
HALOPERIDOL
  SciTegic09262222253D

 49 51  0  0  0  0            999 V2000
   -3.2499    1.3343   -0.0634 C   0  0
   -3.1354    1.3144   -1.4626 C   0  0
   -2.7233    0.1397   -2.1132 C   0  0
   -2.4157   -1.0072   -1.3627 C   0  0
   -2.5065   -0.9950    0.0462 C   0  0
   -2.9345    0.1894    0.6869 C   0  0
   -3.4122    2.4069   -2.1698 F   0  0
   -2.1428   -2.2409    0.8238 C   0  0
   -2.0256   -2.2614    2.3379 C   0  0
   -1.9462   -3.2827    0.2375 O   0  0
   -0.5831   -2.1123    2.8674 C   0  0
   -0.1486   -0.6815    3.2424 C   0  0
   -0.1254    0.2671    2.1192 N   0  0
    0.0401    1.6488    2.5950 C   0  0
   -0.1115    2.6694    1.4544 C   0  0
    0.8040    2.3943    0.2323 C   0  0
    0.7181    0.8821   -0.1237 C   0  0
    0.8685   -0.0560    1.0860 C   0  0
    2.1439    2.6525    0.6440 O   0  0
    0.4406    3.3277   -0.9152 C   0  0
    0.5056    4.7291   -0.7283 C   0  0
    0.1523    5.6151   -1.7593 C   0  0
   -0.2702    5.1146   -3.0015 C   0  0
   -0.3317    3.7265   -3.2092 C   0  0
    0.0258    2.8430   -2.1778 C   0  0
   -0.7119    6.1932   -4.2593 Cl  0  0
   -3.5773    2.2313    0.4401 H   0  0
   -2.6405    0.1158   -3.1905 H   0  0
   -2.1041   -1.9012   -1.8837 H   0  0
   -3.0295    0.2483    1.7601 H   0  0
   -2.3956   -3.2328    2.6705 H   0  0
   -2.6951   -1.5469    2.8133 H   0  0
   -0.5104   -2.7046    3.7801 H   0  0
    0.1277   -2.5779    2.1847 H   0  0
    0.8397   -0.7119    3.7041 H   0  0
   -0.8308   -0.3122    4.0098 H   0  0
   -0.7098    1.8639    3.3580 H   0  0
    1.0150    1.7561    3.0726 H   0  0
    0.0605    3.6673    1.8595 H   0  0
   -1.1539    2.6646    1.1354 H   0  0
    1.4566    0.6155   -0.8825 H   0  0
   -0.2535    0.6662   -0.5631 H   0  0
    0.7300   -1.0805    0.7425 H   0  0
    1.8731    0.0068    1.5056 H   0  0
    2.7547    2.4258   -0.0776 H   0  0
    0.8284    5.1354    0.2197 H   0  0
    0.2103    6.6799   -1.5840 H   0  0
   -0.6529    3.3246   -4.1596 H   0  0
   -0.0298    1.7864   -2.3889 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>
31.1132

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

> <ConfNumber>
20

> <FitValue>
3.05043

> <HBA_5>
1

> <HBA_5_atom>
19

> <HBA_5_fit>
0.587395

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.574025

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
2

> <HYDROPHOBIC_2_fit>
0.926055

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.962951

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <LogP>
3.23

> <MapNumber>
1

> <MappedAtoms>
2,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
22,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
19,1.691,1.701,0.631,1.7,HBA_5.11
19,2.42,-0.58,2.48,2.3,HBA_5.21
10,-1.144,-2.321,0.783,1.7,HBA_6.11
10,-0.7,-4.96,2.14,2.3,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>
C21H23NO2FCl

> <Molecular_Weight>
375.873

> <Pharmprint>
'011011'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.22841

> <activityclass>
Antipsychotic

> <cas_rn>
52-86-8

> <nsc>
170973

$$$$
QUAZEPAM
  SciTegic09262222253D

 36 38  0  0  0  0            999 V2000
   -4.2361    1.4479   -2.2497 C   0  0
   -4.7612    0.1635   -2.0225 C   0  0
   -3.9548   -0.8174   -1.4097 C   0  0
   -2.9136    1.7468   -1.8665 C   0  0
   -2.6161   -0.5376   -1.0105 C   0  0
   -2.0642    0.7844   -1.2384 C   0  0
   -0.7719    1.1650   -0.9194 N   0  0
   -1.8370   -1.6685   -0.3651 C   0  0
   -0.0961    0.7157    0.2108 C   0  0
   -1.0337   -1.4827    0.6255 N   0  0
   -0.7983   -0.1618    1.2134 C   0  0
   -2.0102   -3.0832   -0.8979 C   0  0
   -2.0440   -3.2928   -2.2948 C   0  0
   -2.1983   -4.5831   -2.8261 C   0  0
   -2.3212   -5.6851   -1.9679 C   0  0
   -2.2902   -5.4964   -0.5777 C   0  0
   -2.1383   -4.2065   -0.0392 C   0  0
    1.5132    1.1009    0.5120 S   0  0
   -6.3695   -0.2071   -2.4849 Cl  0  0
   -0.0109    2.0908   -1.8372 C   0  0
    0.1453    3.5572   -1.3355 C   0  0
   -1.0565    4.1242   -1.0021 F   0  0
    0.7045    4.2915   -2.3531 F   0  0
   -2.1272   -4.0730    1.2865 F   0  0
    0.9730    3.6373   -0.2471 F   0  0
   -4.8384    2.2141   -2.7185 H   0  0
   -4.3747   -1.7991   -1.2398 H   0  0
   -2.5808    2.7482   -2.0803 H   0  0
   -0.1782   -0.2810    2.1017 H   0  0
   -1.7388    0.2863    1.5415 H   0  0
   -1.9475   -2.4603   -2.9772 H   0  0
   -2.2228   -4.7265   -3.8967 H   0  0
   -2.4394   -6.6778   -2.3762 H   0  0
   -2.3855   -6.3497    0.0784 H   0  0
   -0.4760    2.0987   -2.8252 H   0  0
    0.9768    1.6662   -2.0235 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>
3.02242

> <HBA_5>
1

> <HBA_5_atom>
18

> <HBA_5_fit>
0.846765

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.625804

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
6

> <HYDROPHOBIC_2_fit>
0.861747

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
23

> <HYDROPHOBIC_3_fit>
0.688103

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <LogP>
4.03

> <MapNumber>
1

> <MappedAtoms>
6,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
23,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
18,1.691,1.701,0.631,1.7,HBA_5.11
18,2.42,-0.58,2.48,2.3,HBA_5.21
10,-1.144,-2.321,0.783,1.7,HBA_6.11
10,-0.7,-4.96,2.14,2.3,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

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

 64 66  0  0  1  0            999 V2000
   -3.2248   -2.3995    0.5345 C   0  0  2  0  0  0
   -3.4406   -1.2223   -0.4248 C   0  0
   -4.4481   -3.3202    0.5367 C   0  0
   -2.8597   -1.8399    1.9588 C   0  0
   -2.1016   -3.2091    0.1623 O   0  0
   -4.5850   -0.4046   -0.2833 C   0  0
   -2.5212   -0.9027   -1.4524 C   0  0
   -4.9975   -3.7671   -0.6921 C   0  0
   -5.0624   -3.7602    1.7357 C   0  0
   -1.7134   -0.8593    1.9913 C   0  0
   -4.7968    0.6960   -1.1317 C   0  0
   -2.7339    0.1965   -2.2959 C   0  0
   -6.1172   -4.6140   -0.7220 C   0  0
   -6.1805   -4.6107    1.7051 C   0  0
   -0.3828   -1.3155    2.0371 C   0  0
   -1.9629    0.5262    1.9676 C   0  0
   -3.8726    1.0173   -2.1406 C   0  0
   -6.7090   -5.0378    0.4774 C   0  0
    0.6822   -0.3994    2.0225 C   0  0
   -0.8980    1.4406    1.9500 C   0  0
   -4.1214    2.0809   -2.9014 O   0  0
    0.4407    0.9847    1.9648 C   0  0
   -3.1765    2.5943   -3.8513 C   0  0
    1.4906    1.8001    1.9239 O   0  0
   -2.0181    3.3191   -3.1324 C   0  0
    1.3519    3.2185    1.7999 C   0  0
   -0.9570    3.7726   -4.0503 N   0  0
   -0.2001    2.7076   -4.7379 C   0  0
   -0.1517    4.8986   -3.5376 C   0  0
    0.6875    1.8559   -3.8170 C   0  0
    0.3455    4.7231   -2.0902 C   0  0
   -3.7343   -1.3553    2.4006 H   0  0
   -2.6194   -2.6564    2.6445 H   0  0
   -2.2226   -3.5825   -0.7264 H   0  0
   -5.3124   -0.6182    0.4849 H   0  0
   -1.6319   -1.4912   -1.6136 H   0  0
   -4.5584   -3.4592   -1.6298 H   0  0
   -4.6913   -3.4572    2.7026 H   0  0
   -5.6813    1.3013   -1.0020 H   0  0
   -2.0016    0.3954   -3.0634 H   0  0
   -6.5216   -4.9403   -1.6688 H   0  0
   -6.6351   -4.9376    2.6291 H   0  0
   -0.1723   -2.3746    2.0807 H   0  0
   -2.9774    0.8967    1.9580 H   0  0
   -7.5687   -5.6905    0.4557 H   0  0
    1.6988   -0.7664    2.0526 H   0  0
   -1.1273    2.4950    1.9247 H   0  0
   -2.8511    1.7875   -4.5088 H   0  0
   -3.7042    3.3058   -4.4853 H   0  0
   -2.4473    4.1856   -2.6282 H   0  0
   -1.5807    2.7023   -2.3488 H   0  0
    2.3444    3.6669    1.7688 H   0  0
    0.8142    3.6213    2.6595 H   0  0
    0.8278    3.4660    0.8752 H   0  0
   -0.8915    2.0559   -5.2690 H   0  0
    0.4199    3.1582   -5.5139 H   0  0
    0.6853    5.0887   -4.2103 H   0  0
   -0.7695    5.7958   -3.5714 H   0  0
    1.5362    2.4272   -3.4438 H   0  0
    0.1386    1.4529   -2.9680 H   0  0
    1.0966    1.0101   -4.3689 H   0  0
    0.9648    3.8392   -1.9613 H   0  0
    0.9443    5.5832   -1.7888 H   0  0
   -0.4846    4.6490   -1.3861 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>
54.578

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

> <ConfNumber>
16

> <FitValue>
2.9571

> <HBA_5>
1

> <HBA_5_atom>
24

> <HBA_5_fit>
0.236476

> <HBA_6>
1

> <HBA_6_atom>
5

> <HBA_6_fit>
0.514914

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
12

> <HYDROPHOBIC_2_fit>
0.740693

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
31

> <HYDROPHOBIC_3_fit>
0.950324

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
18

> <HYDROPHOBIC_4_fit>
0.514693

> <MapNumber>
1

> <MappedAtoms>
12,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
31,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
18,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
24,1.691,1.701,0.631,1.7,HBA_5.11
24,2.42,-0.58,2.48,2.3,HBA_5.21
5,-1.144,-2.321,0.783,1.7,HBA_6.11
5,-0.7,-4.96,2.14,2.3,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>
C27H33NO3

> <Molecular_Weight>
419.568

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.03607

> <activityclass>
EstrogenAntagonist

> <cas_rn>
67-98-1

> <nsc>
19857

$$$$
Toremifene
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
   -2.6935   -3.1280    1.5369 C   0  0
   -3.8546   -2.6930    0.9511 C   0  0
   -1.4166   -2.3191    1.3891 C   0  0
   -2.6033   -4.4092    2.3604 C   0  0
   -5.0456   -3.6091    0.7336 C   0  0
   -4.0053   -1.2365    0.4990 C   0  0
   -0.6840   -1.9188    2.5234 C   0  0
   -0.9517   -1.9495    0.1111 C   0  0
   -1.4610   -5.2360    2.2706 C   0  0
   -3.6503   -4.7971    3.2313 C   0  0
   -6.3527   -3.1751    1.0421 C   0  0
   -4.8626   -4.9126    0.2206 C   0  0
   -4.1334   -1.0510   -1.0277 C   0  0
    0.4616   -1.1177    2.3807 C   0  0
    0.1896   -1.1432   -0.0299 C   0  0
   -1.3760   -6.4266    3.0123 C   0  0
   -3.5695   -5.9944    3.9636 C   0  0
   -7.4490   -4.0359    0.8680 C   0  0
   -5.9597   -5.7736    0.0471 C   0  0
   -3.3506    0.4641   -1.5731 Cl  0  0
    0.8981   -0.6997    1.1095 C   0  0
   -2.4339   -6.8103    3.8533 C   0  0
   -7.2530   -5.3359    0.3751 C   0  0
    1.9579    0.1004    1.0482 O   0  0
    2.4237    0.6769   -0.1789 C   0  0
    3.6182    1.5933    0.1374 C   0  0
    4.1898    2.2792   -1.0391 N   0  0
    5.1985    3.2562   -0.6193 C   0  0
    4.7315    1.3348   -2.0244 C   0  0
   -4.8743   -0.7907    0.9833 H   0  0
   -3.1922   -0.6254    0.8881 H   0  0
   -1.0000   -2.2193    3.5119 H   0  0
   -1.4722   -2.2806   -0.7757 H   0  0
   -0.6363   -4.9665    1.6264 H   0  0
   -4.5275   -4.1779    3.3482 H   0  0
   -6.5282   -2.1794    1.4214 H   0  0
   -3.8760   -5.2647   -0.0454 H   0  0
   -3.6537   -1.8606   -1.5760 H   0  0
   -5.1810   -1.0211   -1.3351 H   0  0
    1.0105   -0.8148    3.2609 H   0  0
    0.5095   -0.8698   -1.0250 H   0  0
   -0.4963   -7.0480    2.9364 H   0  0
   -4.3829   -6.2848    4.6134 H   0  0
   -8.4448   -3.6977    1.1142 H   0  0
   -5.8087   -6.7710   -0.3364 H   0  0
   -2.3724   -7.7306    4.4148 H   0  0
   -8.0968   -5.9988    0.2474 H   0  0
    2.7091   -0.1289   -0.8568 H   0  0
    1.6159    1.2541   -0.6355 H   0  0
    3.2799    2.3429    0.8552 H   0  0
    4.3972    1.0173    0.6397 H   0  0
    4.7572    3.9940    0.0514 H   0  0
    6.0231    2.7623   -0.1018 H   0  0
    5.5984    3.7847   -1.4854 H   0  0
    5.5036    0.7077   -1.5749 H   0  0
    3.9447    0.6965   -2.4246 H   0  0
    5.1698    1.8760   -2.8633 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>
2.92603

> <HBA_5>
1

> <HBA_5_atom>
24

> <HBA_5_fit>
0.140711

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
8

> <HYDROPHOBIC_2_fit>
0.989946

> <HYDROPHOBIC_3>
0

> <HYDROPHOBIC_3_atom>
.

> <HYDROPHOBIC_3_fit>
0

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
10

> <HYDROPHOBIC_4_fit>
0.912773

> <MapNumber>
1

> <MappedAtoms>
27,4.697,2.136,-0.791,1.7,PosIonizable_1.11
8,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
10,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
24,1.691,1.701,0.631,1.7,HBA_5.11
24,2.42,-0.58,2.48,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_4,HBA_5

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

> <MappingID>
1

> <Molecular_Formula>
C26H28NOCl

> <Molecular_Weight>
405.97

> <Pharmprint>
'110110'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
27

> <PosIonizable_1_fit>
0.882595

> <RelativeEnergy>
2.59773

> <activityclass>
EstrogenAntagonist

> <cas_rn>
89778-26-7

$$$$
sulfonamide5HT2c_11
  SciTegic09262222253D

 54 56  0  0  0  0            999 V2000
   -5.9341   -3.2495    1.8777 C   0  0
   -5.8016   -4.5936    1.4752 C   0  0
   -6.9600   -5.5322    1.5957 C   0  0
   -7.6414   -5.8140    0.2383 C   0  0
   -4.5781   -5.0465    0.9430 C   0  0
   -3.5162   -4.1432    0.7471 C   0  0
   -3.6741   -2.7831    1.0889 C   0  0
   -4.8768   -2.3481    1.6799 C   0  0
   -8.2260   -4.5725   -0.4744 C   0  0
   -7.2520   -3.8623   -1.4309 C   0  0
   -2.4329   -1.6094    0.7566 S   0  0
   -2.9475   -0.8010   -0.5711 N   0  0
   -2.5814    0.4457   -0.9667 C   0  0
   -2.3384   -0.6972    1.8839 O   0  0
   -3.2896    1.0528   -2.0381 C   0  0
   -2.9652    2.3508   -2.4836 C   0  0
   -1.9200    3.0824   -1.8684 C   0  0
   -1.1908    2.4948   -0.8012 C   0  0
   -1.5228    1.1804   -0.3620 C   0  0
   -1.1826   -2.2730    0.4315 O   0  0
    0.9003    4.7550   -1.9766 N   0  0
   -0.1864    4.5766   -2.9605 C   0  0
   -1.5930    4.4541   -2.3365 C   0  0
   -0.0910    3.2578   -0.1542 C   0  0
    1.0932    3.5791   -1.0952 C   0  0
    2.1596    5.0965   -2.6478 C   0  0
   -6.8523   -2.9023    2.3301 H   0  0
   -7.6982   -5.1366    2.2957 H   0  0
   -6.6162   -6.4704    2.0333 H   0  0
   -8.4588   -6.5112    0.4263 H   0  0
   -6.9590   -6.3438   -0.4287 H   0  0
   -4.4499   -6.0863    0.6737 H   0  0
   -2.5851   -4.4936    0.3267 H   0  0
   -4.9907   -1.3151    1.9761 H   0  0
   -8.6210   -3.8653    0.2573 H   0  0
   -9.0854   -4.8947   -1.0648 H   0  0
   -6.8648   -4.5559   -2.1790 H   0  0
   -6.4007   -3.4243   -0.9125 H   0  0
   -7.7569   -3.0525   -1.9602 H   0  0
   -3.5471   -1.3212   -1.1813 H   0  0
   -4.0968    0.5291   -2.5342 H   0  0
   -3.5245    2.7825   -3.3012 H   0  0
   -0.9518    0.7457    0.4471 H   0  0
   -0.1996    5.4515   -3.6116 H   0  0
    0.0352    3.7273   -3.6102 H   0  0
   -1.7112    5.1621   -1.5144 H   0  0
   -2.3224    4.7685   -3.0873 H   0  0
   -0.4877    4.1758    0.2810 H   0  0
    0.2964    2.6875    0.6916 H   0  0
    1.3618    2.7061   -1.6947 H   0  0
    1.9558    3.7742   -0.4561 H   0  0
    2.0378    5.9974   -3.2485 H   0  0
    2.4817    4.2839   -3.2998 H   0  0
    2.9433    5.2876   -1.9127 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>
37.7484

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

> <ConfNumber>
21

> <FitValue>
2.73666

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
20

> <HBA_6_fit>
0.810444

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
15

> <HYDROPHOBIC_2_fit>
0.424881

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.650874

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
3

> <HYDROPHOBIC_4_fit>
0.850458

> <MapNumber>
1

> <MappedAtoms>
15,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
22,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
3,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
20,-1.144,-2.321,0.783,1.7,HBA_6.11
20,-0.7,-4.96,2.14,2.3,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>
4.00638

> <pKi-5HT2c>
8

$$$$
Tamoxifen
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
   -1.6559    4.4248   -3.2895 C   0  0
   -2.6732    3.5609   -3.6105 C   0  0
   -0.5688    4.0564   -2.2869 C   0  0
   -1.5399    5.8011   -3.9141 C   0  0
   -2.8855    2.2687   -2.8469 C   0  0
   -3.6367    3.8245   -4.7657 C   0  0
   -0.1283    4.9913   -1.3232 C   0  0
    0.0127    2.7697   -2.2944 C   0  0
   -2.6189    6.7105   -3.8799 C   0  0
   -0.3344    6.1901   -4.5376 C   0  0
   -2.9894    2.2739   -1.4384 C   0  0
   -2.9539    1.0397   -3.5344 C   0  0
   -5.0910    4.0087   -4.3085 C   0  0
    0.8284    4.6270   -0.3593 C   0  0
    0.9302    2.3936   -1.3056 C   0  0
   -2.5011    7.9779   -4.4769 C   0  0
   -0.2171    7.4583   -5.1317 C   0  0
   -3.0871    1.0664   -0.7286 C   0  0
   -3.0591   -0.1665   -2.8238 C   0  0
    1.3450    3.3181   -0.3366 C   0  0
   -1.3016    8.3494   -5.1051 C   0  0
   -3.1120   -0.1540   -1.4207 C   0  0
    2.2293    2.9290    0.5682 O   0  0
    3.5135    3.5546    0.6325 C   0  0
    4.2677    3.3756   -0.7025 C   0  0
    4.1465    2.0067   -1.2441 N   0  0
    4.6107    1.9506   -2.6326 C   0  0
    4.7961    1.0033   -0.3994 C   0  0
   -3.5891    2.9944   -5.4700 H   0  0
   -3.3394    4.6819   -5.3650 H   0  0
   -0.5246    5.9958   -1.3109 H   0  0
   -0.2406    2.0477   -3.0560 H   0  0
   -3.5453    6.4415   -3.3941 H   0  0
    0.5091    5.5148   -4.5634 H   0  0
   -2.9841    3.2076   -0.8951 H   0  0
   -2.9170    1.0110   -4.6134 H   0  0
   -5.1871    4.8320   -3.6011 H   0  0
   -5.4763    3.1113   -3.8261 H   0  0
   -5.7377    4.2284   -5.1589 H   0  0
    1.1602    5.3538    0.3665 H   0  0
    1.3230    1.3880   -1.2954 H   0  0
   -3.3329    8.6666   -4.4528 H   0  0
    0.7083    7.7447   -5.6103 H   0  0
   -3.1427    1.0780    0.3500 H   0  0
   -3.1015   -1.1052   -3.3576 H   0  0
   -1.2110    9.3213   -5.5674 H   0  0
   -3.1757   -1.0842   -0.8748 H   0  0
    4.0667    3.0883    1.4473 H   0  0
    3.4007    4.6095    0.8892 H   0  0
    5.3195    3.6415   -0.5893 H   0  0
    3.8486    4.0804   -1.4223 H   0  0
    5.6707    2.2021   -2.6947 H   0  0
    4.0485    2.6509   -3.2513 H   0  0
    4.4651    0.9502   -3.0410 H   0  0
    4.3417    0.9844    0.5902 H   0  0
    5.8605    1.2195   -0.2945 H   0  0
    4.6824    0.0100   -0.8349 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  2  0
  4 10  1  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  1  0
 10 17  2  0
 11 18  1  0
 12 19  2  0
 14 20  2  0
 16 21  2  0
 18 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 15 20  1  0
 17 21  1  0
 19 22  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END
> <Name>
Tamoxifen

> <AbsoluteEnergy>
70.0661

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

> <ConfNumber>
40

> <FitValue>
2.70124

> <HBA_5>
1

> <HBA_5_atom>
23

> <HBA_5_fit>
0.452638

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
22

> <HYDROPHOBIC_2_fit>
0.946223

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
7

> <HYDROPHOBIC_3_fit>
0.484031

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <MapNumber>
1

> <MappedAtoms>
26,4.697,2.136,-0.791,1.7,PosIonizable_1.11
22,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
7,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
23,1.691,1.701,0.631,1.7,HBA_5.11
23,2.42,-0.58,2.48,2.3,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>
C26H29NO

> <Molecular_Weight>
371.525

> <Pharmprint>
'111010'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
26

> <PosIonizable_1_fit>
0.818347

> <RelativeEnergy>
7.3647

> <activityclass>
EstrogenAntagonist

> <cas_rn>
10540-29-1

$$$$
THIORIDAZINE
  SciTegic09262222253D

 51 54  0  0  1  0            999 V2000
   -0.7722    6.2532   -2.4905 C   0  0
    0.5575    5.8725   -2.2050 C   0  0
    0.8637    4.5276   -1.8802 C   0  0
   -1.8014    5.2912   -2.4382 C   0  0
   -1.4625    3.9644   -2.1015 C   0  0
   -0.1398    3.5077   -1.8318 C   0  0
    0.2173    2.1936   -1.5504 N   0  0
   -2.7434    2.8881   -2.0202 S   0  0
   -2.1700    1.4545   -1.3707 C   0  0
   -0.7651    1.2790   -1.1812 C   0  0
   -0.3902    0.0381   -0.5688 C   0  0
   -1.3755   -0.9228   -0.2263 C   0  0
   -2.7508   -0.7214   -0.4591 C   0  0
   -3.1568    0.4965   -1.0437 C   0  0
    1.6589    1.7556   -1.6558 C   0  0
   -0.9437   -2.4030    0.4988 S   0  0
    0.8010   -2.4362    0.7186 C   0  0
    2.4292    1.8976   -0.3193 C   0  0
    3.7736    1.1264   -0.2862 C   0  0  3  0  0  0
    4.9312    1.9673   -0.6889 N   0  0
    6.2105    1.2342   -0.6382 C   0  0
    6.4859    0.6618    0.7586 C   0  0
    5.3293   -0.2198    1.2284 C   0  0
    4.0103    0.5490    1.1272 C   0  0
    4.7701    2.6178   -1.9945 C   0  0
   -1.0004    7.2774   -2.7462 H   0  0
    1.3455    6.6104   -2.2353 H   0  0
    1.9000    4.3156   -1.6717 H   0  0
   -2.8237    5.5691   -2.6490 H   0  0
    0.6420   -0.1843   -0.3603 H   0  0
   -3.4775   -1.4762   -0.1966 H   0  0
   -4.2025    0.6901   -1.2333 H   0  0
    2.1582    2.2935   -2.4603 H   0  0
    1.7046    0.7233   -2.0055 H   0  0
    1.3074   -2.3377   -0.2423 H   0  0
    1.1073   -3.3707    1.1886 H   0  0
    1.1211   -1.6010    1.3420 H   0  0
    1.7956    1.5169    0.4818 H   0  0
    2.5843    2.9450   -0.0614 H   0  0
    3.7064    0.2799   -0.9716 H   0  0
    6.1979    0.4302   -1.3758 H   0  0
    7.0280    1.9025   -0.9110 H   0  0
    6.6327    1.4794    1.4661 H   0  0
    7.4132    0.0887    0.7514 H   0  0
    5.4977   -0.5520    2.2533 H   0  0
    5.2771   -1.1176    0.6109 H   0  0
    3.1886   -0.1140    1.4014 H   0  0
    4.0085    1.3586    1.8589 H   0  0
    4.5131    1.8858   -2.7618 H   0  0
    5.6908    3.1229   -2.2908 H   0  0
    3.9937    3.3796   -1.9462 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>
60.4461

> <Canonical_Smiles>
CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1

> <ConfNumber>
5

> <FitValue>
2.63144

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
16

> <HBA_6_fit>
0.459081

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
14

> <HYDROPHOBIC_2_fit>
0.49969

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
3

> <HYDROPHOBIC_3_fit>
0.705105

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <LogP>
5.9

> <MapNumber>
1

> <MappedAtoms>
20,4.697,2.136,-0.791,1.7,PosIonizable_1.11
14,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
3,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
16,-1.144,-2.321,0.783,1.7,HBA_6.11
16,-0.7,-4.96,2.14,2.3,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>
C21H26N2S2

> <Molecular_Weight>
370.585

> <Pharmprint>
'111001'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
20

> <PosIonizable_1_fit>
0.967562

> <RelativeEnergy>
1.09874

> <activityclass>
Antipsychotic

> <cas_rn>
50-52-2

$$$$
Nafoxidine Hydrochloride
  SciTegic09262222253D

 63 67  0  0  0  0            999 V2000
   -2.4346    0.4796   -0.7995 C   0  0
   -3.5062   -0.5828   -0.6480 C   0  0
   -2.7498    1.6927   -1.3497 C   0  0
   -1.0055    0.2297   -0.3608 C   0  0
   -4.7566   -0.4075   -1.3067 C   0  0
   -3.3011   -1.7597    0.1259 C   0  0
   -1.7230    2.7780   -1.6115 C   0  0
   -4.1912    1.9939   -1.7131 C   0  0
    0.0145    0.1790   -1.3325 C   0  0
   -0.6647    0.1042    0.9987 C   0  0
   -4.9686    0.7626   -2.1869 C   0  0
   -5.7952   -1.3575   -1.1415 C   0  0
   -4.3395   -2.7121    0.2752 C   0  0
   -0.9445    3.3042   -0.5595 C   0  0
   -1.5267    3.2625   -2.9207 C   0  0
    1.3621    0.1330   -0.9465 C   0  0
    0.6864    0.0515    1.3836 C   0  0
   -5.6000   -2.5111   -0.3500 C   0  0
    0.0568    4.2526   -0.8210 C   0  0
   -0.5301    4.2194   -3.1816 C   0  0
    1.7136    0.1182    0.4208 C   0  0
   -6.6364   -3.3704   -0.2361 O   0  0
    0.2699    4.7058   -2.1328 C   0  0
    2.9691    0.1732    0.8542 O   0  0
   -6.5408   -4.5800    0.5204 C   0  0
    4.0610    0.6263    0.0384 C   0  0
    3.9168    2.1270   -0.3229 C   0  0
    5.1998    2.8031   -0.5822 N   0  0
    6.0761    2.2343   -1.5996 C   0  0
    6.0206    3.1304    0.5687 C   0  0
    7.4972    2.6713   -1.2291 C   0  0
    7.3212    3.6272   -0.0461 C   0  0
   -2.3614   -1.9608    0.6174 H   0  0
   -4.6792    2.4120   -0.8328 H   0  0
   -4.2457    2.7693   -2.4783 H   0  0
   -0.2405    0.1918   -2.3812 H   0  0
   -1.4354    0.0641    1.7558 H   0  0
   -6.0280    1.0132   -2.2528 H   0  0
   -4.6468    0.4957   -3.1936 H   0  0
   -6.7467   -1.2017   -1.6295 H   0  0
   -4.1545   -3.5926    0.8711 H   0  0
   -1.1055    2.9786    0.4581 H   0  0
   -2.1343    2.8955   -3.7366 H   0  0
    2.1186    0.1166   -1.7180 H   0  0
    0.9389   -0.0289    2.4313 H   0  0
    0.6633    4.6341   -0.0116 H   0  0
   -0.3761    4.5785   -4.1897 H   0  0
    1.0454    5.4302   -2.3348 H   0  0
   -5.7646   -5.2228    0.1025 H   0  0
   -6.3168   -4.3535    1.5637 H   0  0
   -7.4958   -5.1029    0.4689 H   0  0
    4.1541   -0.0023   -0.8500 H   0  0
    4.9655    0.4655    0.6221 H   0  0
    3.2765    2.2409   -1.1974 H   0  0
    3.4108    2.6485    0.4897 H   0  0
    6.0149    1.1562   -1.6003 H   0  0
    5.7828    2.5877   -2.5770 H   0  0
    6.1914    2.2517    1.1717 H   0  0
    5.5385    3.8765    1.1831 H   0  0
    8.0835    1.8141   -0.9312 H   0  0
    8.0075    3.1492   -2.0510 H   0  0
    7.2084    4.6444   -0.3981 H   0  0
    8.1504    3.5972    0.6454 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>
75.2309

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

> <ConfNumber>
34

> <FitValue>
2.57562

> <HBA_5>
1

> <HBA_5_atom>
24

> <HBA_5_fit>
0.0498569

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
2

> <HYDROPHOBIC_2_fit>
0.385606

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
23

> <HYDROPHOBIC_3_fit>
0.581998

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
25

> <HYDROPHOBIC_4_fit>
0.814699

> <MapNumber>
1

> <MappedAtoms>
28,4.697,2.136,-0.791,1.7,PosIonizable_1.11
2,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
23,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
25,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
24,1.691,1.701,0.631,1.7,HBA_5.11
24,2.42,-0.58,2.48,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C29H31NO2

> <Molecular_Weight>
425.574

> <Pharmprint>
'111110'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
28

> <PosIonizable_1_fit>
0.743461

> <RelativeEnergy>
7.01363

> <activityclass>
EstrogenAntagonist

> <cas_rn>
1847-63-8

> <nsc>
70735

$$$$
FLURAZEPAM
  SciTegic09262222253D

 50 52  0  0  0  0            999 V2000
   -4.8268    1.0213   -1.6437 C   0  0
   -4.1628    2.2423   -1.8376 C   0  0
   -2.8318    2.3853   -1.4011 C   0  0
   -4.1526   -0.0552   -1.0377 C   0  0
   -2.1194    1.3194   -0.7745 C   0  0
   -2.7883    0.0273   -0.6131 C   0  0
   -2.2407   -1.1425   -0.1012 N   0  0
   -0.6989    1.6321   -0.3075 C   0  0
   -1.2476   -1.1790    0.8641 C   0  0
   -0.1281    1.0435    0.6855 N   0  0
   -0.7564    0.0562    1.5609 C   0  0
    0.1280    2.7440   -0.9746 C   0  0
    0.2493    2.8404   -2.3839 C   0  0
    1.0053    3.8726   -2.9787 C   0  0
    1.6543    4.8249   -2.1786 C   0  0
    1.5477    4.7496   -0.7836 C   0  0
    0.7914    3.7261   -0.1845 C   0  0
   -2.7519   -2.5102   -0.5406 C   0  0
   -0.7639   -2.2372    1.1987 O   0  0
   -4.9730    3.5494   -2.5962 Cl  0  0
   -3.6807   -3.1377    0.5450 C   0  0
   -4.3783   -4.4076    0.1883 N   0  0
   -5.4366   -4.7253    1.1783 C   0  0
   -6.7261   -5.2259    0.5084 C   0  0
   -3.4306   -5.5241   -0.0335 C   0  0
   -4.0992   -6.8571   -0.4207 C   0  0
    0.7060    3.7114    1.1450 F   0  0
   -5.8547    0.8950   -1.9549 H   0  0
   -2.3607    3.3468   -1.5491 H   0  0
   -4.7360   -0.9558   -0.9156 H   0  0
   -1.5828    0.5305    2.0916 H   0  0
   -0.0299   -0.2208    2.3257 H   0  0
   -0.2404    2.1150   -3.0179 H   0  0
    1.0838    3.9296   -4.0542 H   0  0
    2.2341    5.6123   -2.6366 H   0  0
    2.0493    5.4842   -0.1706 H   0  0
   -3.2594   -2.4583   -1.5043 H   0  0
   -1.8990   -3.1662   -0.7245 H   0  0
   -3.1214   -3.2929    1.4690 H   0  0
   -4.4393   -2.3919    0.7868 H   0  0
   -5.0657   -5.4339    1.9209 H   0  0
   -5.7130   -3.8312    1.7387 H   0  0
   -7.1065   -4.4923   -0.2033 H   0  0
   -6.5896   -6.1638   -0.0267 H   0  0
   -7.5038   -5.3905    1.2532 H   0  0
   -2.7373   -5.2483   -0.8276 H   0  0
   -2.8304   -5.6717    0.8662 H   0  0
   -4.6939   -7.2645    0.3977 H   0  0
   -4.7410   -6.7405   -1.2948 H   0  0
   -3.3436   -7.6028   -0.6673 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>
2.54016

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
-0.317103

> <HBA_6>
1

> <HBA_6_atom>
19

> <HBA_6_fit>
0.820071

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
6

> <HYDROPHOBIC_2_fit>
0.650355

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
15

> <HYDROPHOBIC_3_fit>
0.419662

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
26

> <HYDROPHOBIC_4_fit>
0.967171

> <LogP>
3.54

> <MapNumber>
1

> <MappedAtoms>
6,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
15,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
26,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
10,1.691,1.701,0.631,1.7,HBA_5.11
10,2.42,-0.58,2.48,2.3,HBA_5.21
19,-1.144,-2.321,0.783,1.7,HBA_6.11
19,-0.7,-4.96,2.14,2.3,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

$$$$
Nitromifene
  SciTegic09262222253D

 61 64  0  0  0  0            999 V2000
   -0.8569    1.0618   -0.3848 C   0  0
    0.0333    2.0714   -0.1109 C   0  0
   -0.8537   -0.2932    0.2754 C   0  0
   -1.9632    1.1588   -1.4191 C   0  0
   -0.1628    3.4110   -0.8056 C   0  0
    1.0872    1.9418    0.7560 N   0  3
   -0.0448   -1.3258   -0.2358 C   0  0
   -1.6883   -0.5456    1.3791 C   0  0
   -3.3141    1.0395   -1.0326 C   0  0
   -1.6556    1.3429   -2.7796 C   0  0
   -1.3700    4.1270   -0.6617 C   0  0
    0.8675    3.9530   -1.6003 C   0  0
    1.3054    0.8686    1.2710 O   0  0
    1.7711    2.9491    0.9787 O   0  5
   -0.1682   -2.6294    0.2712 C   0  0
   -1.8227   -1.8520    1.8701 C   0  0
   -4.3336    1.0464   -1.9944 C   0  0
   -2.6811    1.3577   -3.7415 C   0  0
   -1.5463    5.3602   -1.3107 C   0  0
    0.6916    5.1882   -2.2467 C   0  0
   -1.1081   -2.9147    1.2767 C   0  0
   -4.0268    1.1957   -3.3649 C   0  0
   -0.5154    5.8904   -2.1042 C   0  0
   -1.3169   -4.1836    1.6106 O   0  0
   -4.9483    1.1879   -4.3227 O   0  0
   -2.6368   -4.6538    1.9203 C   0  0
   -6.3339    0.9549   -4.0458 C   0  0
   -3.5649   -4.4808    0.6944 C   0  0
   -4.9400   -4.9085    0.9544 N   0  0
   -5.6709   -4.1590    1.9637 C   0  0
   -5.8115   -4.9547   -0.2160 C   0  0
   -7.1190   -4.5889    1.7850 C   0  0
   -7.2330   -4.6479    0.2629 C   0  0
    0.6630   -1.1231   -1.0265 H   0  0
   -2.2417    0.2581    1.8434 H   0  0
   -3.5847    0.9366    0.0079 H   0  0
   -0.6300    1.4661   -3.0962 H   0  0
   -2.1695    3.7351   -0.0499 H   0  0
    1.8008    3.4208   -1.7185 H   0  0
    0.4527   -3.4181   -0.1282 H   0  0
   -2.4881   -2.0267    2.7024 H   0  0
   -5.3548    0.9346   -1.6608 H   0  0
   -2.4280    1.4931   -4.7830 H   0  0
   -2.4746    5.9002   -1.2003 H   0  0
    1.4854    5.5976   -2.8539 H   0  0
   -0.6521    6.8384   -2.6031 H   0  0
   -2.5584   -5.7083    2.1833 H   0  0
   -3.0124   -4.1401    2.8064 H   0  0
   -6.4672   -0.0248   -3.5817 H   0  0
   -6.8864    0.9743   -4.9852 H   0  0
   -6.7258    1.7392   -3.3950 H   0  0
   -3.5851   -3.4434    0.3601 H   0  0
   -3.1633   -5.0629   -0.1357 H   0  0
   -5.5636   -3.0971    1.7852 H   0  0
   -5.3003   -4.3793    2.9539 H   0  0
   -5.7417   -5.9272   -0.6808 H   0  0
   -5.5052   -4.2181   -0.9453 H   0  0
   -7.2776   -5.5672    2.2162 H   0  0
   -7.8216   -3.9013    2.2338 H   0  0
   -7.5565   -3.6922   -0.1234 H   0  0
   -7.9462   -5.3924   -0.0611 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>
87.0221

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

> <ConfNumber>
69

> <FitValue>
2.45994

> <HBA_5>
1

> <HBA_5_atom>
13

> <HBA_5_fit>
0.482964

> <HBA_6>
1

> <HBA_6_atom>
24

> <HBA_6_fit>
-0.133683

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
9

> <HYDROPHOBIC_2_fit>
0.32051

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
20

> <HYDROPHOBIC_3_fit>
0.927152

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
33

> <HYDROPHOBIC_4_fit>
0.862997

> <MapNumber>
1

> <MappedAtoms>
9,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
20,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
33,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
13,1.691,1.701,0.631,1.7,HBA_5.11
13,2.42,-0.58,2.48,2.3,HBA_5.21
24,-1.144,-2.321,0.783,1.7,HBA_6.11
24,-0.7,-4.96,2.14,2.3,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>
9.42339

> <activityclass>
EstrogenAntagonist

> <cas_rn>
10448-84-7

$$$$
Levormeloxifene
  SciTegic09262222253D

 69 73  0  0  1  0            999 V2000
   -2.2383    0.1210   -1.7664 C   0  0  3  0  0  0
   -3.3587   -0.7583   -1.3037 C   0  0
   -2.6858    1.6038   -2.0456 C   0  0  3  0  0  0
   -0.9343   -0.0204   -0.9979 C   0  0
   -4.6652   -0.2228   -1.1079 C   0  0
   -3.1480   -2.1466   -1.0859 C   0  0
   -1.5453    2.6009   -2.1869 C   0  0
   -3.9061    2.0847   -1.1932 C   0  0
   -0.8695   -0.1439    0.4077 C   0  0
    0.2731    0.0008   -1.7260 C   0  0
   -4.9347    1.0889   -1.2697 O   0  0
   -5.7351   -1.0767   -0.7462 C   0  0
   -4.2185   -2.9893   -0.7080 C   0  0
   -0.8649    3.1112   -1.0580 C   0  0
   -1.1276    3.0254   -3.4685 C   0  0
   -4.5172    3.3686   -1.7863 C   0  0
   -3.6364    2.3184    0.3090 C   0  0
    0.3764   -0.1373    1.0653 C   0  0
    1.5093    0.0051   -1.0706 C   0  0
   -5.5271   -2.4607   -0.5434 C   0  0
    0.1943    4.0197   -1.2026 C   0  0
   -0.0540    3.9218   -3.6148 C   0  0
    1.5770   -0.0136    0.3387 C   0  0
   -6.5966   -3.2146   -0.2030 O   0  0
    0.6067    4.4185   -2.4813 C   0  0
    2.7253    0.0921    1.0056 O   0  0
   -6.4853   -4.6200    0.0376 C   0  0
    3.8804    0.7404    0.4425 C   0  0
    3.6502    2.2695    0.3457 C   0  0
    4.3287    2.9244   -0.7898 N   0  0
    3.8419    2.4608   -2.0875 C   0  0
    4.0933    4.3618   -0.8322 C   0  0
    4.1565    3.5600   -3.0994 C   0  0
    4.4534    4.7968   -2.2465 C   0  0
   -2.0239   -0.2830   -2.7605 H   0  0
   -3.1307    1.5364   -3.0415 H   0  0
   -2.1643   -2.5739   -1.2137 H   0  0
   -1.7701   -0.2349    0.9953 H   0  0
    0.2552    0.0253   -2.8063 H   0  0
   -6.7255   -0.6632   -0.6209 H   0  0
   -4.0201   -4.0385   -0.5498 H   0  0
   -1.1339    2.8080   -0.0592 H   0  0
   -1.6305    2.6600   -4.3519 H   0  0
   -5.4239    3.6555   -1.2523 H   0  0
   -4.7857    3.2303   -2.8337 H   0  0
   -3.8238    4.2086   -1.7293 H   0  0
   -3.1214    3.2590    0.4954 H   0  0
   -4.5767    2.3796    0.8568 H   0  0
   -3.0627    1.5127    0.7567 H   0  0
    0.4079   -0.2196    2.1416 H   0  0
    2.4022    0.0289   -1.6758 H   0  0
    0.6944    4.4082   -0.3269 H   0  0
    0.2624    4.2293   -4.6003 H   0  0
    1.4314    5.1075   -2.5941 H   0  0
   -5.8038   -4.8077    0.8689 H   0  0
   -6.1328   -5.1290   -0.8616 H   0  0
   -7.4692   -5.0107    0.2977 H   0  0
    4.7230    0.5484    1.1068 H   0  0
    4.1460    0.2706   -0.5047 H   0  0
    3.9791    2.7345    1.2757 H   0  0
    2.5819    2.4834    0.2797 H   0  0
    4.2949    1.5171   -2.3557 H   0  0
    2.7706    2.3217   -2.0505 H   0  0
    4.6809    4.8680   -0.0798 H   0  0
    3.0512    4.5749   -0.6388 H   0  0
    5.0161    3.3009   -3.7011 H   0  0
    3.3249    3.7236   -3.7683 H   0  0
    5.5036    5.0432   -2.3043 H   0  0
    3.8910    5.6636   -2.5617 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>
64.5457

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

> <ConfNumber>
96

> <FitValue>
2.06303

> <HBA_5>
1

> <HBA_5_atom>
26

> <HBA_5_fit>
0.141135

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
1

> <HYDROPHOBIC_2_fit>
0.368355

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
25

> <HYDROPHOBIC_3_fit>
0.149082

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
27

> <HYDROPHOBIC_4_fit>
0.666451

> <MapNumber>
1

> <MappedAtoms>
30,4.697,2.136,-0.791,1.7,PosIonizable_1.11
1,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
25,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
27,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
26,1.691,1.701,0.631,1.7,HBA_5.11
26,2.42,-0.58,2.48,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C30H35NO3

> <Molecular_Weight>
457.617

> <Pharmprint>
'111110'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
30

> <PosIonizable_1_fit>
0.738004

> <RelativeEnergy>
10.7511

> <activityclass>
EstrogenAntagonist

> <cas_rn>
78994-23-7

$$$$
sulfonamide5HT2c_22
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
   -4.2918   -1.8519    1.1278 C   0  0
   -4.4542   -3.2466    0.9278 C   0  0
   -5.7994   -3.8752    0.9911 C   0  0
   -3.2942   -4.0118    0.6470 C   0  0
   -2.0393   -3.3938    0.4912 C   0  0
   -1.9199   -1.9967    0.6143 C   0  0
   -3.0425   -1.2352    0.9670 C   0  0
   -0.4224   -1.1766    0.2971 S   0  0
   -0.6736   -0.3743   -1.1051 N   0  0
   -0.9174    0.9547   -1.2084 C   0  0
   -0.1406   -0.2397    1.3721 O   0  0
   -2.1337    1.4522   -1.7727 C   0  0
   -2.3217    2.8480   -1.9286 C   0  0
   -1.3289    3.7693   -1.5088 C   0  0
   -0.1382    3.2881   -0.9115 C   0  0
    0.0554    1.8896   -0.7578 C   0  0
    0.6382   -2.1444    0.0785 O   0  0
    0.7941    6.2005   -2.1303 N   0  0
   -0.5269    5.8523   -2.6959 C   0  0
   -1.5262    5.2292   -1.6967 C   0  0
    0.8974    4.2548   -0.4641 C   0  0
    1.5538    5.0311   -1.6292 C   0  0
    1.5968    6.9464   -3.1073 C   0  0
   -5.9766   -5.2557    1.2752 C   0  0
   -7.2596   -5.8336    1.2845 C   0  0
   -8.3888   -5.0429    1.0183 C   0  0
   -8.2379   -3.6719    0.7627 C   0  0
   -6.9588   -3.0977    0.7474 C   0  0
   -9.9511   -5.7441    0.9958 Cl  0  0
   -3.4184    0.4051   -2.2724 Cl  0  0
   -5.1211   -1.2167    1.4046 H   0  0
   -3.3406   -5.0852    0.5331 H   0  0
   -1.1714   -3.9959    0.2673 H   0  0
   -2.9482   -0.1679    1.1106 H   0  0
   -0.7509   -0.9287   -1.9364 H   0  0
   -3.2335    3.2227   -2.3721 H   0  0
    0.9686    1.5380   -0.2953 H   0  0
   -0.3981    5.2108   -3.5715 H   0  0
   -0.9822    6.7696   -3.0711 H   0  0
   -2.5365    5.4162   -2.0639 H   0  0
   -1.4761    5.7396   -0.7336 H   0  0
    1.6835    3.7194    0.0729 H   0  0
    0.4752    4.9451    0.2676 H   0  0
    1.7857    4.3589   -2.4590 H   0  0
    2.5178    5.3890   -1.2660 H   0  0
    1.8064    6.3322   -3.9841 H   0  0
    2.5429    7.2586   -2.6636 H   0  0
    1.0656    7.8439   -3.4283 H   0  0
   -5.1354   -5.8982    1.4909 H   0  0
   -7.3619   -6.8890    1.4969 H   0  0
   -9.0988   -3.0468    0.5721 H   0  0
   -6.9030   -2.0406    0.5334 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_22

> <AbsoluteEnergy>
62.0286

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

> <ConfNumber>
23

> <FitValue>
2.04698

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
-0.34517

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
-0.165916

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
30

> <HYDROPHOBIC_2_fit>
0.782169

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
19

> <HYDROPHOBIC_3_fit>
0.965739

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
25

> <HYDROPHOBIC_4_fit>
0.810155

> <MapNumber>
1

> <MappedAtoms>
30,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
19,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
25,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
11,1.691,1.701,0.631,1.7,HBA_5.11
11,2.42,-0.58,2.48,2.3,HBA_5.21
17,-1.144,-2.321,0.783,1.7,HBA_6.11
17,-0.7,-4.96,2.14,2.3,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>
6.58096

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_13
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
   -3.3196   -1.7955    0.2172 C   0  0
   -3.7779   -1.6966    1.5583 C   0  0
   -5.0996   -2.2541    1.9743 C   0  0
   -2.9150   -1.0658    2.4914 C   0  0
   -1.6116   -0.6806    2.1339 C   0  0
   -1.1315   -0.9261    0.8392 C   0  0
   -2.0117   -1.4213   -0.1355 C   0  0
    0.5537   -0.6772    0.4931 S   0  0
    0.7697   -0.3025   -1.0860 N   0  0
    0.7007    0.9393   -1.6224 C   0  0
    1.2246   -1.9479    0.7093 O   0  0
    1.1439    1.1533   -2.9541 C   0  0
    1.1348    2.4467   -3.5202 C   0  0
    0.6814    3.5573   -2.7676 C   0  0
    0.2002    3.3554   -1.4463 C   0  0
    0.2011    2.0500   -0.8929 C   0  0
    1.0951    0.3790    1.3337 O   0  0
   -1.2103    6.1259   -2.3065 N   0  0
   -0.6838    5.5379   -3.5479 C   0  0
    0.7121    4.9153   -3.3662 C   0  0
   -0.3033    4.4937   -0.6374 C   0  0
   -1.5476    5.1726   -1.2388 C   0  0
   -2.3414    7.0165   -2.5912 C   0  0
   -5.7339   -1.8495    3.1769 C   0  0
   -6.9411   -2.4358    3.5977 C   0  0
   -7.5591   -3.4256    2.8189 C   0  0
   -6.9709   -3.8210    1.6024 C   0  0
   -5.7584   -3.2340    1.1869 C   0  0
   -8.6943   -3.9814    3.2493 F   0  0
   -7.7159   -5.0228    0.6222 Cl  0  0
   -3.9535   -2.1710   -0.5710 H   0  0
   -3.2185   -0.8734    3.5092 H   0  0
   -0.9730   -0.2105    2.8673 H   0  0
   -1.6892   -1.5343   -1.1598 H   0  0
    0.9033   -1.0799   -1.7037 H   0  0
    1.5016    0.3306   -3.5572 H   0  0
    1.4813    2.5797   -4.5345 H   0  0
   -0.1918    1.9226    0.1051 H   0  0
   -1.3975    4.8207   -3.9590 H   0  0
   -0.5858    6.3282   -4.2935 H   0  0
    1.3460    5.5655   -2.7608 H   0  0
    1.1971    4.8773   -4.3435 H   0  0
   -0.5598    4.1501    0.3670 H   0  0
    0.4984    5.2192   -0.4908 H   0  0
   -2.2750    4.4432   -1.6001 H   0  0
   -2.0394    5.7153   -0.4295 H   0  0
   -3.1856    6.4515   -2.9898 H   0  0
   -2.0558    7.7781   -3.3175 H   0  0
   -2.6616    7.5286   -1.6827 H   0  0
   -5.3138   -1.0830    3.8103 H   0  0
   -7.3933   -2.1201    4.5264 H   0  0
   -5.3397   -3.5663    0.2487 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>
57.0619

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

> <ConfNumber>
28

> <FitValue>
2.01466

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.404724

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.0683868

> <HYDROPHOBIC_2>
0

> <HYDROPHOBIC_2_atom>
.

> <HYDROPHOBIC_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
21

> <HYDROPHOBIC_3_fit>
0.896458

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
30

> <HYDROPHOBIC_4_fit>
0.781866

> <MapNumber>
1

> <MappedAtoms>
21,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
30,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
17,1.691,1.701,0.631,1.7,HBA_5.11
17,2.42,-0.58,2.48,2.3,HBA_5.21
11,-1.144,-2.321,0.783,1.7,HBA_6.11
11,-0.7,-4.96,2.14,2.3,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>
3.78399

> <pKi-5HT2c>
7.5

$$$$
sulfonamide5HT2c_10
  SciTegic09262222253D

 51 53  0  0  0  0            999 V2000
   -3.1179   -2.8552    3.2858 C   0  0
   -4.3249   -3.0574    2.5935 C   0  0
   -5.5228   -3.6252    3.3032 C   0  0
   -5.6533   -5.1602    3.1872 C   0  0
   -4.3949   -2.7198    1.2262 C   0  0
   -3.2764   -2.1879    0.5617 C   0  0
   -2.0805   -1.9516    1.2654 C   0  0
   -2.0061   -2.2991    2.6271 C   0  0
   -5.8869   -5.6958    1.7619 C   0  0
   -7.1984   -5.2153    1.1254 C   0  0
   -0.6721   -1.2467    0.5160 S   0  0
   -0.9250   -0.8541   -1.0521 N   0  0
   -1.7928    0.0880   -1.5082 C   0  0
    0.3937   -2.2382    0.5368 O   0  0
   -2.6031    0.8565   -0.6344 C   0  0
   -3.5173    1.8090   -1.1426 C   0  0
   -3.6365    2.0279   -2.5387 C   0  0
   -2.8197    1.2800   -3.4291 C   0  0
   -1.9102    0.3199   -2.9066 C   0  0
   -0.3189   -0.0372    1.2384 O   0  0
   -3.5896    3.8996   -5.1850 N   0  0
   -3.9461    4.2186   -3.8020 C   0  0
   -4.6076    3.0342   -3.0531 C   0  0
   -2.9067    1.4897   -4.8983 C   0  0
   -2.5078    2.9198   -5.3489 C   0  0
   -3.0400   -3.1238    4.3299 H   0  0
   -5.4739   -3.3616    4.3656 H   0  0
   -6.4321   -3.1458    2.9355 H   0  0
   -4.7622   -5.6313    3.6085 H   0  0
   -6.4806   -5.4886    3.8138 H   0  0
   -5.3078   -2.8676    0.6730 H   0  0
   -3.3562   -1.9610   -0.4900 H   0  0
   -1.0929   -2.1378    3.1765 H   0  0
   -5.0457   -5.4392    1.1246 H   0  0
   -5.9052   -6.7865    1.7930 H   0  0
   -8.0594   -5.5413    1.7123 H   0  0
   -7.2343   -4.1287    1.0506 H   0  0
   -7.3141   -5.6162    0.1162 H   0  0
   -0.3905   -1.3650   -1.7250 H   0  0
   -2.5466    0.7342    0.4355 H   0  0
   -4.1234    2.3699   -0.4478 H   0  0
   -1.2990   -0.2419   -3.5988 H   0  0
   -4.4266    3.5914   -5.7022 H   0  0
   -3.0676    4.5878   -3.2706 H   0  0
   -4.6508    5.0525   -3.8268 H   0  0
   -5.1849    3.4400   -2.2225 H   0  0
   -5.3401    2.5330   -3.6913 H   0  0
   -2.2501    0.7807   -5.4082 H   0  0
   -3.9142    1.2399   -5.2361 H   0  0
   -1.6102    3.2631   -4.8265 H   0  0
   -2.2466    2.8922   -6.4064 H   0  0
  1  2  2  0
  1  8  1  0
  1 26  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3 27  1  0
  3 28  1  0
  4  9  1  0
  4 29  1  0
  4 30  1  0
  5  6  2  0
  5 31  1  0
  6  7  1  0
  6 32  1  0
  7  8  2  0
  7 11  1  0
  8 33  1  0
  9 10  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 12  1  0
 11 14  2  0
 11 20  2  0
 12 13  1  0
 12 39  1  0
 13 15  2  0
 13 19  1  0
 15 16  1  0
 15 40  1  0
 16 17  2  0
 16 41  1  0
 17 18  1  0
 17 23  1  0
 18 19  2  0
 18 24  1  0
 19 42  1  0
 21 22  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 25  1  0
 24 48  1  0
 24 49  1  0
 25 21  1  0
 25 50  1  0
 25 51  1  0
M  END
> <Name>
sulfonamide5HT2c_10

> <AbsoluteEnergy>
36.495

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

> <ConfNumber>
19

> <FitValue>
1.82501

> <HBA_5>
1

> <HBA_5_atom>
20

> <HBA_5_fit>
-0.342565

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
0.529671

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
16

> <HYDROPHOBIC_2_fit>
0.71892

> <HYDROPHOBIC_3>
0

> <HYDROPHOBIC_3_atom>
.

> <HYDROPHOBIC_3_fit>
0

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
20

> <HYDROPHOBIC_4_fit>
0.918983

> <MapNumber>
1

> <MappedAtoms>
16,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
20,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
20,1.691,1.701,0.631,1.7,HBA_5.11
20,2.42,-0.58,2.48,2.3,HBA_5.21
14,-1.144,-2.321,0.783,1.7,HBA_6.11
14,-0.7,-4.96,2.14,2.3,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>
4.35406

> <pKi-5HT2c>
7.3

$$$$
sulfonamide5HT2c_17
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
   -3.6168   -2.9364   -0.7236 C   0  0
   -4.2931   -3.0040    0.5110 C   0  0
   -5.5548   -3.8010    0.5956 C   0  0
   -3.7409   -2.3382    1.6267 C   0  0
   -2.4994   -1.6862    1.5242 C   0  0
   -1.7866   -1.7014    0.3116 C   0  0
   -2.3729   -2.2882   -0.8254 C   0  0
   -0.1714   -1.0558    0.2606 S   0  0
    0.1942   -0.5232   -1.2512 N   0  0
    0.3202    0.7587   -1.6854 C   0  0
   -0.0231   -0.0015    1.2494 O   0  0
    0.9478    1.0031   -2.9381 C   0  0
    1.1457    2.3193   -3.4112 C   0  0
    0.7213    3.4292   -2.6419 C   0  0
    0.0704    3.2071   -1.3999 C   0  0
   -0.1408    1.8796   -0.9433 C   0  0
    0.7269   -2.1686    0.5174 O   0  0
   -0.9708    6.1606   -2.2385 N   0  0
   -0.3441    5.5797   -3.4376 C   0  0
    0.9554    4.8086   -3.1348 C   0  0
   -0.3906    4.3543   -0.5785 C   0  0
   -1.4909    5.1891   -1.2595 C   0  0
   -2.0131    7.1294   -2.6035 C   0  0
   -6.4910   -3.5132    1.6108 C   0  0
   -7.5859   -4.4072    1.5686 C   0  0
   -7.4747   -5.3348    0.5199 C   0  0
   -6.0604   -5.0907   -0.3924 S   0  0
   -8.4413   -6.4491    0.1726 C   0  0
   -4.0471   -3.3927   -1.6023 H   0  0
   -4.2560   -2.3281    2.5752 H   0  0
   -2.0882   -1.1848    2.3883 H   0  0
   -1.8704   -2.2608   -1.7797 H   0  0
    0.3130   -1.2513   -1.9287 H   0  0
    1.2916    0.1824   -3.5521 H   0  0
    1.6275    2.4692   -4.3668 H   0  0
   -0.6677    1.7554   -0.0117 H   0  0
   -1.0636    4.9609   -3.9755 H   0  0
   -0.0834    6.3951   -4.1153 H   0  0
    1.5535    4.7769   -4.0481 H   0  0
    1.5685    5.3545   -2.4152 H   0  0
   -0.7840    3.9937    0.3733 H   0  0
    0.4607    4.9828   -0.3090 H   0  0
   -2.0107    5.7360   -0.4702 H   0  0
   -2.2451    4.5520   -1.7282 H   0  0
   -2.8441    6.6306   -3.1058 H   0  0
   -1.6097    7.8924   -3.2700 H   0  0
   -2.3928    7.6348   -1.7140 H   0  0
   -6.4175   -2.7247    2.3479 H   0  0
   -8.4134   -4.3778    2.2645 H   0  0
   -9.0286   -6.1820   -0.7050 H   0  0
   -9.1217   -6.6357    1.0043 H   0  0
   -7.8944   -7.3677   -0.0383 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>
44.279

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

> <ConfNumber>
39

> <FitValue>
1.80632

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
-0.196128

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
0.248942

> <HYDROPHOBIC_2>
0

> <HYDROPHOBIC_2_atom>
.

> <HYDROPHOBIC_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
.

> <HYDROPHOBIC_3_fit>
0.953821

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.799687

> <MapNumber>
1

> <MappedAtoms>
11,1.691,1.701,0.631,1.7,HBA_5.11
11,2.42,-0.58,2.48,2.3,HBA_5.21
17,-1.144,-2.321,0.783,1.7,HBA_6.11
17,-0.7,-4.96,2.14,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

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

> <MappingID>
1

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
5.20893

> <pKi-5HT2c>
7.9

$$$$
sulfonamide5HT2c_19
  SciTegic09262222253D

 55 58  0  0  0  0            999 V2000
   -4.0269   -1.5689    1.3885 C   0  0
   -4.3082   -2.9080    1.0174 C   0  0
   -5.6848   -3.4601    1.1196 C   0  0
   -3.2370   -3.6991    0.5341 C   0  0
   -1.9550   -3.1532    0.3614 C   0  0
   -1.7122   -1.8091    0.6849 C   0  0
   -2.7430   -1.0236    1.2229 C   0  0
   -0.1587   -1.1083    0.3676 S   0  0
   -0.2536   -0.5828   -1.1736 N   0  0
   -0.5870    0.6845   -1.4940 C   0  0
    0.8680   -2.1331    0.4320 O   0  0
   -1.8204    0.9888   -2.1456 C   0  0
   -2.1200    2.3349   -2.4775 C   0  0
   -1.2179    3.3856   -2.1705 C   0  0
    0.0035    3.0868   -1.5133 C   0  0
    0.3052    1.7429   -1.1785 C   0  0
    0.0794    0.0090    1.2678 O   0  0
   -0.4638    6.2294   -0.7566 N   0  0
   -1.7298    5.7134   -1.3149 C   0  0
   -1.5492    4.7865   -2.5350 C   0  0
    0.9641    4.1728   -1.1819 C   0  0
    0.4193    5.2031   -0.1691 C   0  0
   -0.7251    7.3078    0.2053 C   0  0
   -6.0859   -4.5730    0.3362 C   0  0
   -7.4016   -5.0603    0.3878 C   0  0
   -8.3465   -4.4451    1.2233 C   0  0
   -7.9624   -3.3672    2.0358 C   0  0
   -6.6447   -2.8847    1.9874 C   0  0
   -9.9626   -5.0059    1.2471 Cl  0  0
   -2.8144   -0.0693   -2.4759 C   0  0
   -4.7844   -0.9180    1.7994 H   0  0
   -3.3681   -4.7387    0.2792 H   0  0
   -1.1591   -3.7704   -0.0263 H   0  0
   -2.5524    0.0022    1.5021 H   0  0
   -0.1821   -1.2588   -1.9087 H   0  0
   -3.0533    2.5644   -2.9692 H   0  0
    1.2397    1.5270   -0.6766 H   0  0
   -2.3247    6.5647   -1.6462 H   0  0
   -2.3137    5.2278   -0.5296 H   0  0
   -0.7861    5.1809   -3.2073 H   0  0
   -2.4760    4.8053   -3.1121 H   0  0
    1.8718    3.7362   -0.7601 H   0  0
    1.2893    4.6680   -2.0980 H   0  0
   -0.0821    4.7118    0.6673 H   0  0
    1.2832    5.7120    0.2634 H   0  0
   -1.2854    6.9323    1.0624 H   0  0
   -1.3049    8.1045   -0.2628 H   0  0
    0.2119    7.7404    0.5609 H   0  0
   -5.4032   -5.0774   -0.3316 H   0  0
   -7.6757   -5.9081   -0.2253 H   0  0
   -8.6717   -2.8983    2.7025 H   0  0
   -6.3964   -2.0582    2.6377 H   0  0
   -3.3858   -0.3375   -1.5874 H   0  0
   -3.5203    0.2582   -3.2413 H   0  0
   -2.3345   -0.9711   -2.8568 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
M  END
> <Name>
sulfonamide5HT2c_19

> <AbsoluteEnergy>
60.8742

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

> <ConfNumber>
15

> <FitValue>
1.78206

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.0784986

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.123993

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
30

> <HYDROPHOBIC_2_fit>
0.489875

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
5

> <HYDROPHOBIC_3_fit>
0.767468

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.479221

> <MapNumber>
1

> <MappedAtoms>
30,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
5,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
17,1.691,1.701,0.631,1.7,HBA_5.11
17,2.42,-0.58,2.48,2.3,HBA_5.21
11,-1.144,-2.321,0.783,1.7,HBA_6.11
11,-0.7,-4.96,2.14,2.3,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>
6.32846

> <pKi-5HT2c>
7.1

$$$$
sulfonamide5HT2c_14
  SciTegic09262222253D

 53 56  0  0  0  0            999 V2000
    0.9550   -2.6844   -2.7746 C   0  0
    2.0778   -3.4685   -2.4022 C   0  0
    2.7790   -4.3376   -3.3906 C   0  0
    2.5022   -3.3982   -1.0515 C   0  0
    1.7974   -2.6381   -0.1041 C   0  0
    0.6529   -1.9176   -0.4796 C   0  0
    0.2572   -1.9161   -1.8299 C   0  0
   -0.2386   -1.0673    0.7532 S   0  0
   -1.5733   -0.3648    0.1035 N   0  0
   -1.6076    0.7489   -0.6747 C   0  0
   -0.7110   -2.0565    1.7051 O   0  0
   -2.8075    1.0877   -1.3564 C   0  0
   -2.8720    2.2251   -2.1890 C   0  0
   -1.7457    3.0683   -2.3471 C   0  0
   -0.5448    2.7633   -1.6471 C   0  0
   -0.4814    1.5968   -0.8466 C   0  0
    0.6098   -0.0653    1.3761 O   0  0
   -0.2957    5.8773   -2.1835 N   0  0
   -1.7013    5.5963   -2.5051 C   0  0
   -1.8346    4.2512   -3.2409 C   0  0
    0.6457    3.6475   -1.7353 C   0  0
    0.3918    5.0607   -1.1812 C   0  0
   -0.0761    7.3195   -2.0115 C   0  0
    2.6473   -4.1234   -4.7877 C   0  0
    3.2923   -4.9548   -5.7191 C   0  0
    4.0985   -6.0127   -5.2649 C   0  0
    4.2547   -6.2473   -3.8897 C   0  0
    3.5988   -5.4175   -2.9664 C   0  0
    4.7707   -6.8631   -6.2101 C   0  0
    5.3179   -7.5538   -6.9643 N   0  0
    0.5903   -2.6570   -3.7900 H   0  0
    3.3790   -3.9256   -0.7063 H   0  0
    2.1378   -2.6113    0.9205 H   0  0
   -0.5894   -1.3415   -2.1706 H   0  0
   -2.4283   -0.8690    0.2365 H   0  0
   -3.6954    0.4774   -1.2585 H   0  0
   -3.7938    2.4465   -2.7080 H   0  0
    0.4595    1.3751   -0.3717 H   0  0
   -2.0821    6.3725   -3.1712 H   0  0
   -2.3140    5.6394   -1.6022 H   0  0
   -2.7849    4.2446   -3.7799 H   0  0
   -1.0732    4.1751   -4.0185 H   0  0
    0.9837    3.6980   -2.7714 H   0  0
    1.4813    3.2133   -1.1835 H   0  0
   -0.1657    5.0535   -0.2421 H   0  0
    1.3607    5.5068   -0.9598 H   0  0
    0.9878    7.5353   -1.9007 H   0  0
   -0.5996    7.6873   -1.1263 H   0  0
   -0.4333    7.8700   -2.8824 H   0  0
    2.0489   -3.3189   -5.1881 H   0  0
    3.1583   -4.7663   -6.7759 H   0  0
    4.8733   -7.0562   -3.5265 H   0  0
    3.7448   -5.6458   -1.9212 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 36  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 38  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 18  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 52  1  0
 28 53  1  0
 29 30  3  0
M  END
> <Name>
sulfonamide5HT2c_14

> <AbsoluteEnergy>
58.0565

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

> <ConfNumber>
27

> <FitValue>
1.77089

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.0960267

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.70268

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
12

> <HYDROPHOBIC_2_fit>
0.302138

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.670047

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <MapNumber>
1

> <MappedAtoms>
12,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
22,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
17,1.691,1.701,0.631,1.7,HBA_5.11
17,2.42,-0.58,2.48,2.3,HBA_5.21
11,-1.144,-2.321,0.783,1.7,HBA_6.11
11,-0.7,-4.96,2.14,2.3,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

> <Pharmprint>
'011011'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
4.56302

> <pKi-5HT2c>
7

$$$$
sulfonamide5HT2c_25
  SciTegic09262222253D

 60 63  0  0  0  0            999 V2000
   -2.0091   -0.6625    1.1590 C   0  0
   -3.2993   -0.7924    1.7417 C   0  0
   -4.1496   -1.9900    1.4885 C   0  0
   -3.7516    0.2702    2.5674 C   0  0
   -2.9960    1.4402    2.7279 C   0  0
   -1.7540    1.5629    2.0877 C   0  0
   -1.2456    0.4991    1.3308 C   0  0
   -0.8640    3.0427    2.1741 S   0  0
   -1.1089    3.7619    0.7304 N   0  0
   -0.3026    3.5436   -0.3319 C   0  0
    0.5483    2.7521    2.3614 O   0  0
   -0.6972    2.7640   -1.4779 C   0  0
    0.2391    2.6230   -2.5431 C   0  0
    1.5252    3.2122   -2.4896 C   0  0
    1.9113    3.9562   -1.3486 C   0  0
    0.9975    4.1183   -0.2837 C   0  0
   -1.4210    3.8965    3.2080 O   0  0
    4.1689    2.2130   -1.8664 N   0  0
    3.7691    2.2631   -3.2898 C   0  0
    2.4826    3.0646   -3.6168 C   0  0
    3.2763    4.5506   -1.2976 C   0  0
    4.4197    3.5117   -1.1997 C   0  0
    5.2835    1.2895   -1.6336 C   0  0
   -3.6351   -3.1298    0.8217 C   0  0
   -4.4416   -4.2487    0.5631 C   0  0
   -5.7846   -4.2609    0.9712 C   0  0
   -6.3180   -3.1477    1.6397 C   0  0
   -5.5122   -2.0263    1.8878 C   0  0
   -6.7764   -5.6215    0.6545 Cl  0  0
   -1.9150    2.1403   -1.6062 N   0  0
   -2.0263    0.7698   -2.1741 C   0  0
   -3.1979    2.7677   -1.1908 C   0  0
   -1.5638   -1.4352    0.5534 H   0  0
   -4.6891    0.2270    3.0974 H   0  0
   -3.3779    2.2451    3.3391 H   0  0
   -0.2693    0.5728    0.8726 H   0  0
   -1.9500    4.2885    0.6017 H   0  0
   -0.0241    2.0533   -3.4267 H   0  0
    1.3132    4.6956    0.5761 H   0  0
    4.5957    2.6453   -3.8931 H   0  0
    3.6043    1.2387   -3.6285 H   0  0
    1.9971    2.6111   -4.4815 H   0  0
    2.7551    4.0604   -3.9638 H   0  0
    3.3619    5.2424   -0.4575 H   0  0
    3.4304    5.1711   -2.1815 H   0  0
    4.6037    3.3191   -0.1421 H   0  0
    5.3455    3.9488   -1.5854 H   0  0
    5.1044    0.3379   -2.1353 H   0  0
    6.2174    1.7103   -2.0126 H   0  0
    5.3923    1.0896   -0.5664 H   0  0
   -2.6145   -3.1964    0.4855 H   0  0
   -4.0204   -5.0984    0.0462 H   0  0
   -7.3494   -3.1417    1.9642 H   0  0
   -5.9932   -1.2030    2.3931 H   0  0
   -2.9066    0.2641   -1.7738 H   0  0
   -2.1227    0.8201   -3.2597 H   0  0
   -1.1540    0.1663   -1.9158 H   0  0
   -4.0163    2.3817   -1.8013 H   0  0
   -3.4182    2.5282   -0.1508 H   0  0
   -3.1737    3.8506   -1.3194 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>
73.9858

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

> <ConfNumber>
49

> <FitValue>
1.72418

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
-0.0483514

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
31

> <HYDROPHOBIC_2_fit>
0.335196

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
7

> <HYDROPHOBIC_3_fit>
0.0204787

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.915551

> <MapNumber>
1

> <MappedAtoms>
18,4.697,2.136,-0.791,1.7,PosIonizable_1.11
31,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
7,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
11,1.691,1.701,0.631,1.7,HBA_5.11
11,2.42,-0.58,2.48,2.3,HBA_5.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

> <MappedLocations>
HBA_5.11,HBA_5.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Pharmprint>
'111110'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
18

> <PosIonizable_1_fit>
0.501309

> <RelativeEnergy>
9.19951

> <pKi-5HT2c>
8.3

$$$$
Aminazin monohydrochloride
  SciTegic09262222253D

 40 42  0  0  0  0            999 V2000
    0.6060    5.8210   -0.3964 C   0  0
    0.5535    5.8664   -1.8136 C   0  0
    0.3919    4.6734   -2.5672 C   0  0
    0.4574    4.5895    0.2834 C   0  0
    0.2473    3.4334   -0.4935 C   0  0
    0.2617    3.4174   -1.9111 C   0  0
    0.1857    2.2405   -2.6117 N   0  0
   -0.0645    1.9699    0.2878 S   0  0
   -0.9692    1.0660   -0.8224 C   0  0
   -0.7903    1.3602   -2.2001 C   0  0
   -1.6604    0.6908   -3.1160 C   0  0
   -2.6395   -0.2377   -2.6467 C   0  0
   -2.7105   -0.5517   -1.2626 C   0  0
   -1.8650    0.0972   -0.3330 C   0  0
   -3.7653   -0.9884   -3.7252 Cl  0  0
    1.1545    1.9297   -3.7094 C   0  0
    2.6417    2.1661   -3.3013 C   0  0
    3.1338    1.3442   -2.0788 C   0  0
    4.5130    1.6686   -1.6193 N   0  0
    5.5239    1.3735   -2.6425 C   0  0
    4.8169    0.9873   -0.3537 C   0  0
    0.7578    6.7311    0.1660 H   0  0
    0.6411    6.8154   -2.3239 H   0  0
    0.3743    4.7347   -3.6457 H   0  0
    0.4948    4.5408    1.3618 H   0  0
   -1.5818    0.8907   -4.1750 H   0  0
   -3.4171   -1.2858   -0.9018 H   0  0
   -1.9166   -0.1358    0.7210 H   0  0
    1.0392    0.8907   -4.0259 H   0  0
    0.9074    2.5385   -4.5799 H   0  0
    3.2566    1.9241   -4.1679 H   0  0
    2.8087    3.2271   -3.1136 H   0  0
    2.4505    1.5153   -1.2482 H   0  0
    3.0682    0.2792   -2.3075 H   0  0
    5.5057    0.3160   -2.9103 H   0  0
    5.3511    1.9682   -3.5383 H   0  0
    6.5184    1.6209   -2.2712 H   0  0
    4.0930    1.2665    0.4125 H   0  0
    4.7913   -0.0954   -0.4826 H   0  0
    5.8074    1.2741    0.0023 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>
1.71233

> <HBA_5>
1

> <HBA_5_atom>
8

> <HBA_5_fit>
-0.127866

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
3

> <HYDROPHOBIC_2_fit>
0.466313

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
9

> <HYDROPHOBIC_3_fit>
0.698604

> <HYDROPHOBIC_4>
0

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0

> <LogP>
5.19

> <MapNumber>
1

> <MappedAtoms>
19,4.697,2.136,-0.791,1.7,PosIonizable_1.11
3,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
9,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
8,1.691,1.701,0.631,1.7,HBA_5.11
8,2.42,-0.58,2.48,2.3,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>
C17H19N2SCl

> <Molecular_Weight>
318.872

> <Pharmprint>
'111010'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
19

> <PosIonizable_1_fit>
0.675276

> <RelativeEnergy>
7.91635

> <activityclass>
Antipsychotic

> <cas_rn>
69-09-0

> <nsc>
17479

$$$$
sulfonamide5HT2c_20
  SciTegic09262222253D

 61 64  0  0  0  0            999 V2000
   -3.6092   -3.5895   -0.0067 C   0  0
   -4.3517   -3.4782    1.1981 C   0  0
   -5.6584   -4.1451    1.3037 C   0  0
   -3.8274   -2.7029    2.2602 C   0  0
   -2.6583   -1.9396    2.0660 C   0  0
   -1.9936   -1.9659    0.8178 C   0  0
   -2.4364   -2.8433   -0.1890 C   0  0
   -0.6570   -0.9007    0.4954 S   0  0
   -1.0736   -0.1383   -0.8962 N   0  0
   -1.0464    1.1970   -1.1042 C   0  0
    0.5479   -1.6819    0.2498 O   0  0
   -2.1208    1.8778   -1.7715 C   0  0
   -1.9928    3.2746   -2.0156 C   0  0
   -0.8714    4.0176   -1.5679 C   0  0
    0.1785    3.3476   -0.8838 C   0  0
    0.0794    1.9477   -0.6633 C   0  0
   -0.5218    0.0722    1.5746 O   0  0
    1.5974    6.0587   -1.9227 N   0  0
    0.3476    5.9721   -2.6896 C   0  0
   -0.8235    5.4885   -1.8072 C   0  0
    1.3726    4.0886   -0.3910 C   0  0
    2.2018    4.7843   -1.4927 C   0  0
    2.5799    6.9128   -2.6272 C   0  0
   -6.0600   -4.8825    2.4502 C   0  0
   -7.3270   -5.4951    2.4984 C   0  0
   -8.2099   -5.3784    1.4020 C   0  0
   -7.8208   -4.6413    0.2678 C   0  0
   -6.5593   -4.0293    0.2154 C   0  0
   -9.7511   -6.1295    1.4552 Cl  0  0
   -3.3977    1.2040   -2.2147 C   0  0
   -4.2125    0.6118   -1.0382 C   0  0
   -3.2373    0.1822   -3.3702 C   0  0
   -3.9404   -4.2429   -0.8078 H   0  0
   -4.3260   -2.6719    3.2226 H   0  0
   -2.2746   -1.3311    2.8733 H   0  0
   -1.8842   -2.9401   -1.1144 H   0  0
   -1.3507   -0.7229   -1.6582 H   0  0
   -2.7781    3.7953   -2.5466 H   0  0
    0.8864    1.4448   -0.1484 H   0  0
    0.4760    5.3444   -3.5718 H   0  0
    0.0988    6.9725   -3.0544 H   0  0
   -0.8109    6.0100   -0.8474 H   0  0
   -1.7504    5.8091   -2.2807 H   0  0
    1.0594    4.8158    0.3606 H   0  0
    2.0355    3.4042    0.1424 H   0  0
    3.1845    4.9956   -1.0717 H   0  0
    2.3673    4.1364   -2.3555 H   0  0
    3.4656    7.0714   -2.0051 H   0  0
    2.8853    6.4360   -3.5652 H   0  0
    2.1517    7.8959   -2.8483 H   0  0
   -5.3943   -4.9841    3.3019 H   0  0
   -7.6129   -6.0561    3.3795 H   0  0
   -8.4888   -4.5372   -0.5776 H   0  0
   -6.2928   -3.4678   -0.6746 H   0  0
   -4.0486    1.9784   -2.6372 H   0  0
   -3.7261   -0.2540   -0.5863 H   0  0
   -4.3717    1.3507   -0.2448 H   0  0
   -5.1908    0.2743   -1.3769 H   0  0
   -4.1996    0.0066   -3.8566 H   0  0
   -2.8963   -0.7997   -3.0304 H   0  0
   -2.5488    0.5410   -4.1432 H   0  0
  1  2  2  0
  1  7  1  0
  1 33  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 34  1  0
  5  6  1  0
  5 35  1  0
  6  7  2  0
  6  8  1  0
  7 36  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 37  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 38  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 39  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 22  1  0
 21 44  1  0
 21 45  1  0
 22 18  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 25  1  0
 24 51  1  0
 25 26  2  0
 25 52  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 53  1  0
 28 54  1  0
 30 31  1  0
 30 32  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
M  END
> <Name>
sulfonamide5HT2c_20

> <AbsoluteEnergy>
66.1803

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

> <ConfNumber>
50

> <FitValue>
1.66959

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.57891

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.00210997

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
31

> <HYDROPHOBIC_2_fit>
0.597117

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
20

> <HYDROPHOBIC_3_fit>
0.870861

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
27

> <HYDROPHOBIC_4_fit>
0.782634

> <MapNumber>
1

> <MappedAtoms>
31,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
20,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
27,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
17,1.691,1.701,0.631,1.7,HBA_5.11
17,2.42,-0.58,2.48,2.3,HBA_5.21
11,-1.144,-2.321,0.783,1.7,HBA_6.11
11,-0.7,-4.96,2.14,2.3,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>
8.8533

> <pKi-5HT2c>
7.8

$$$$
sulfonamide5HT2c_24
  SciTegic09262222253D

 62 65  0  0  0  0            999 V2000
   -3.9553   -1.7095    0.7458 C   0  0
   -4.1463   -3.1087    0.6532 C   0  0
   -5.5130   -3.6848    0.6302 C   0  0
   -2.9974   -3.9322    0.5680 C   0  0
   -1.7101   -3.3685    0.4962 C   0  0
   -1.5504   -1.9695    0.5083 C   0  0
   -2.6736   -1.1460    0.6683 C   0  0
    0.0032   -1.2306    0.2861 S   0  0
   -0.0494   -0.5702   -1.2072 N   0  0
   -0.2742    0.7409   -1.4451 C   0  0
    0.2024   -0.1902    1.2819 O   0  0
   -1.5270    1.1829   -1.9544 C   0  0
   -1.6930    2.5588   -2.2713 C   0  0
   -0.6582    3.5090   -2.0558 C   0  0
    0.5804    3.0692   -1.4938 C   0  0
    0.7502    1.6898   -1.1973 C   0  0
    1.0439   -2.2442    0.2908 O   0  0
    1.0227    6.3636   -1.7556 N   0  0
    0.2797    5.7686   -2.8789 C   0  0
   -0.9362    4.9289   -2.4296 C   0  0
    1.7221    3.9918   -1.2078 C   0  0
    1.3361    5.3943   -0.6899 C   0  0
    0.4064    7.5801   -1.2174 C   0  0
   -5.7749   -4.9914    1.1086 C   0  0
   -7.0733   -5.5295    1.0623 C   0  0
   -8.1334   -4.7683    0.5407 C   0  0
   -7.8930   -3.4677    0.0693 C   0  0
   -6.5965   -2.9339    0.1111 C   0  0
   -9.7148   -5.4231    0.4768 Cl  0  0
   -2.5126    0.2618   -2.1095 O   0  0
   -3.8581    0.5824   -2.4957 C   0  0
   -4.6032    1.3241   -1.3668 C   0  0
   -4.5712   -0.7366   -2.8314 C   0  0
   -4.7923   -1.0394    0.8745 H   0  0
   -3.0772   -5.0093    0.5451 H   0  0
   -0.8470   -4.0129    0.4225 H   0  0
   -2.5552   -0.0739    0.7256 H   0  0
   -0.0167   -1.1890   -1.9931 H   0  0
   -2.6265    2.9068   -2.6869 H   0  0
    1.6904    1.3594   -0.7759 H   0  0
    0.9553    5.1728   -3.4940 H   0  0
   -0.0577    6.5713   -3.5372 H   0  0
   -1.4605    5.4138   -1.6054 H   0  0
   -1.6431    4.9367   -3.2609 H   0  0
    2.3552    3.5402   -0.4409 H   0  0
    2.3593    4.0644   -2.0900 H   0  0
    2.1636    5.7965   -0.1057 H   0  0
    0.4962    5.3161    0.0047 H   0  0
    0.2720    8.3184   -2.0075 H   0  0
    1.0448    8.0189   -0.4490 H   0  0
   -0.5665    7.3599   -0.7751 H   0  0
   -4.9887   -5.6065    1.5216 H   0  0
   -7.2430   -6.5311    1.4308 H   0  0
   -8.6988   -2.8680   -0.3301 H   0  0
   -6.4587   -1.9322   -0.2720 H   0  0
   -3.8333    1.1888   -3.4023 H   0  0
   -4.6418    0.7332   -0.4552 H   0  0
   -5.6319    1.5357   -1.6618 H   0  0
   -4.1395    2.2765   -1.1161 H   0  0
   -4.0579   -1.2585   -3.6395 H   0  0
   -5.5972   -0.5574   -3.1514 H   0  0
   -4.6006   -1.4048   -1.9726 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>
66.842

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

> <ConfNumber>
61

> <FitValue>
1.40947

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
-0.122001

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
-0.492855

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
32

> <HYDROPHOBIC_2_fit>
0.24536

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
20

> <HYDROPHOBIC_3_fit>
0.945055

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
25

> <HYDROPHOBIC_4_fit>
0.833912

> <MapNumber>
1

> <MappedAtoms>
32,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
20,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
25,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
11,1.691,1.701,0.631,1.7,HBA_5.11
11,2.42,-0.58,2.48,2.3,HBA_5.21
17,-1.144,-2.321,0.783,1.7,HBA_6.11
17,-0.7,-4.96,2.14,2.3,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>
9.76578

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_23
  SciTegic09262222253D

 56 59  0  0  0  0            999 V2000
   -3.7629   -4.1470    0.7147 C   0  0
   -5.0381   -3.5312    0.7596 C   0  0
   -6.2849   -4.3444    0.7615 C   0  0
   -5.0853   -2.1151    0.8033 C   0  0
   -3.9070   -1.3492    0.8110 C   0  0
   -2.6528   -1.9793    0.7782 C   0  0
   -2.5850   -3.3813    0.7261 C   0  0
   -1.2002   -1.0280    0.8152 S   0  0
   -1.2311    0.0031   -0.4574 N   0  0
   -0.4823    1.1337   -0.5490 C   0  0
   -0.0407   -1.8920    0.6639 O   0  0
   -0.8008    2.2479   -1.4088 C   0  0
    0.0784    3.3588   -1.4579 C   0  0
    1.2422    3.4203   -0.6622 C   0  0
    1.5516    2.3456    0.1999 C   0  0
    0.6967    1.2202    0.2490 C   0  0
   -1.1972   -0.2608    2.0498 O   0  0
    4.0552    2.9253   -1.1331 N   0  0
    3.5530    4.3057   -1.3006 C   0  0
    2.1504    4.5967   -0.7138 C   0  0
    2.7753    2.4205    1.0390 C   0  0
    4.1023    2.3787    0.2409 C   0  0
    5.3261    2.7225   -1.8355 C   0  0
   -6.2840   -5.6895    1.2114 C   0  0
   -7.4608   -6.4569    1.2145 C   0  0
   -8.6694   -5.8960    0.7734 C   0  0
   -8.6948   -4.5650    0.3248 C   0  0
   -7.5152   -3.8007    0.3170 C   0  0
  -10.1063   -6.8321    0.7829 Cl  0  0
   -1.8852    2.4172   -2.2074 O   0  0
   -3.0136    1.5451   -2.2640 C   0  0
   -3.6541   -5.2205    0.6671 H   0  0
   -6.0217   -1.5798    0.8382 H   0  0
   -3.9671   -0.2714    0.8430 H   0  0
   -1.6271   -3.8793    0.6969 H   0  0
   -1.7798   -0.2945   -1.2334 H   0  0
   -0.1514    4.1836   -2.1177 H   0  0
    0.9763    0.4180    0.9162 H   0  0
    4.2757    5.0079   -0.8818 H   0  0
    3.5127    4.5213   -2.3684 H   0  0
    1.6925    5.4103   -1.2791 H   0  0
    2.2567    4.9972    0.2952 H   0  0
    2.7833    1.6190    1.7809 H   0  0
    2.7380    3.3347    1.6313 H   0  0
    4.4139    1.3348    0.1776 H   0  0
    4.8821    2.8886    0.8076 H   0  0
    5.2342    3.0132   -2.8829 H   0  0
    6.1159    3.3167   -1.3753 H   0  0
    5.6158    1.6717   -1.8050 H   0  0
   -5.3836   -6.1661    1.5689 H   0  0
   -7.4230   -7.4798    1.5609 H   0  0
   -9.6165   -4.1169   -0.0180 H   0  0
   -7.5879   -2.7853   -0.0455 H   0  0
   -3.4068    1.3534   -1.2644 H   0  0
   -3.7948    2.0366   -2.8438 H   0  0
   -2.7546    0.6244   -2.7862 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>
1.3976

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.508263

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
5

> <HYDROPHOBIC_2_fit>
0.457924

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
17

> <HYDROPHOBIC_3_fit>
-1.03486

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
31

> <HYDROPHOBIC_4_fit>
0.864855

> <MapNumber>
1

> <MappedAtoms>
18,4.697,2.136,-0.791,1.7,PosIonizable_1.11
5,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
17,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
31,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
11,-1.144,-2.321,0.783,1.7,HBA_6.11
11,-0.7,-4.96,2.14,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBIC_2.11,HYDROPHOBIC_3.11,HYDROPHOBIC_4.11,PosIonizable_1.11

> <MappingID>
1

> <Pharmprint>
'111101'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
18

> <PosIonizable_1_fit>
0.60142

> <RelativeEnergy>
9.95112

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_21
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
   -4.3975   -1.9009    1.1347 C   0  0
   -4.5255   -3.3152    1.0556 C   0  0
   -5.8481   -3.9894    1.2236 C   0  0
   -3.3471   -4.0613    0.7928 C   0  0
   -2.1140   -3.4218    0.5623 C   0  0
   -2.0333   -2.0163    0.5858 C   0  0
   -3.1722   -1.2612    0.8948 C   0  0
   -0.5691   -1.1663    0.2066 S   0  0
   -0.8970   -0.4274   -1.2161 N   0  0
   -0.8669    0.9070   -1.4695 C   0  0
    0.5215   -2.1031   -0.0058 O   0  0
   -1.8735    1.5390   -2.2723 C   0  0
   -1.7569    2.9111   -2.6082 C   0  0
   -0.6696    3.6828   -2.1337 C   0  0
    0.2846    3.0897   -1.2714 C   0  0
    0.1840    1.7123   -0.9480 C   0  0
   -0.3083   -0.1889    1.2503 O   0  0
   -0.3813    5.6767   -0.0269 N   0  0
   -0.6578    6.1473   -1.3978 C   0  0
   -0.5072    5.1059   -2.5351 C   0  0
    1.3869    3.9299   -0.7364 C   0  0
    0.9383    5.0549    0.2308 C   0  0
   -0.6894    6.6986    0.9776 C   0  0
   -7.0501   -3.2467    1.1080 C   0  0
   -8.3066   -3.8610    1.2279 C   0  0
   -8.3969   -5.2428    1.4625 C   0  0
   -7.2250   -6.0016    1.6022 C   0  0
   -5.9650   -5.3832    1.4890 C   0  0
   -9.9311   -6.0017    1.5738 Cl  0  0
   -3.4028    0.6173   -2.9146 Br  0  0
   -5.2333   -1.2625    1.3782 H   0  0
   -3.3534   -5.1402    0.7507 H   0  0
   -1.2325   -4.0116    0.3606 H   0  0
   -3.1092   -0.1840    0.9436 H   0  0
   -1.1715   -1.0364   -1.9613 H   0  0
   -2.4980    3.3861   -3.2351 H   0  0
    0.9345    1.2793   -0.3014 H   0  0
   -1.6865    6.5100   -1.4253 H   0  0
   -0.0322    7.0144   -1.6155 H   0  0
   -1.2029    5.3580   -3.3372 H   0  0
    0.4764    5.2196   -2.9930 H   0  0
    2.1308    3.3099   -0.2320 H   0  0
    1.9274    4.3707   -1.5750 H   0  0
    0.9201    4.6350    1.2375 H   0  0
    1.7043    5.8314    0.2459 H   0  0
   -0.5949    6.2879    1.9834 H   0  0
   -0.0117    7.5473    0.8810 H   0  0
   -1.7136    7.0550    0.8563 H   0  0
   -7.0548   -2.1847    0.9163 H   0  0
   -9.1998   -3.2596    1.1335 H   0  0
   -7.2759   -7.0631    1.7958 H   0  0
   -5.0960   -6.0115    1.6120 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_21

> <AbsoluteEnergy>
65.3646

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

> <ConfNumber>
31

> <FitValue>
1.34259

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.394379

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.138994

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
30

> <HYDROPHOBIC_2_fit>
0.314299

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
.

> <HYDROPHOBIC_3_fit>
0.806456

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.755212

> <MapNumber>
1

> <MappedAtoms>
30,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
17,1.691,1.701,0.631,1.7,HBA_5.11
17,2.42,-0.58,2.48,2.3,HBA_5.21
11,-1.144,-2.321,0.783,1.7,HBA_6.11
11,-0.7,-4.96,2.14,2.3,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>
9.15975

> <pKi-5HT2c>
6.9

$$$$
Raloxifene Hydorchloride
  SciTegic09262222253D

 61 65  0  0  0  0            999 V2000
   -3.9324   -2.7277    0.2009 C   0  0
   -4.2731   -1.6254   -0.6559 C   0  0
   -5.1087   -3.4796    0.3388 C   0  0
   -2.5950   -3.0246    0.8407 C   0  0
   -3.3992   -0.5223   -1.1503 C   0  0
   -5.9175   -1.5106   -1.2425 S   0  0
   -6.1796   -2.9364   -0.3607 C   0  0
   -5.2689   -4.6794    1.0886 C   0  0
   -1.3117   -2.2980    0.5356 C   0  0
   -2.5302   -3.8953    1.6786 O   0  0
   -2.7513    0.3778   -0.2739 C   0  0
   -3.2177   -0.3796   -2.5402 C   0  0
   -7.4478   -3.5700   -0.3286 C   0  0
   -6.5343   -5.3163    1.1235 C   0  0
   -0.6022   -1.6901    1.5885 C   0  0
   -0.8052   -2.2069   -0.7766 C   0  0
   -1.8909    1.3650   -0.7858 C   0  0
   -2.3725    0.6205   -3.0481 C   0  0
   -7.6285   -4.7632    0.4155 C   0  0
    0.5460   -0.9280    1.3221 C   0  0
    0.3483   -1.4441   -1.0397 C   0  0
   -1.6960    1.4861   -2.1701 C   0  0
   -8.8217   -5.3809    0.4581 O   0  0
    1.0114   -0.7629    0.0072 C   0  0
   -0.8680    2.4100   -2.6149 O   0  0
    2.0493    0.0495   -0.1738 O   0  0
    2.5268    0.4317   -1.4688 C   0  0
    3.4398    1.6698   -1.3256 C   0  0
    2.7088    2.9466   -1.1507 N   0  0
    1.7594    2.9083   -0.0206 C   0  0
    2.1025    3.4472   -2.3961 C   0  0
    1.1383    4.2859    0.2484 C   0  0
    1.4046    4.8089   -2.2023 C   0  0
    0.4485    4.8363   -1.0016 C   0  0
   -4.4604   -5.1352    1.6393 H   0  0
   -2.9051    0.3120    0.7939 H   0  0
   -3.7221   -1.0385   -3.2334 H   0  0
   -8.2771   -3.1413   -0.8739 H   0  0
   -6.6624   -6.2255    1.6920 H   0  0
   -0.9413   -1.7978    2.6088 H   0  0
   -1.3036   -2.7169   -1.5896 H   0  0
   -1.3800    2.0324   -0.1069 H   0  0
   -2.2403    0.7191   -4.1155 H   0  0
    1.0704   -0.4560    2.1399 H   0  0
    0.7090   -1.3851   -2.0563 H   0  0
   -9.5941   -5.0349   -0.0126 H   0  0
   -0.7109    2.5443   -3.5602 H   0  0
    3.0774   -0.4104   -1.8922 H   0  0
    1.6902    0.6522   -2.1329 H   0  0
    4.1170    1.5286   -0.4819 H   0  0
    4.0787    1.7493   -2.2072 H   0  0
    2.2696    2.5556    0.8772 H   0  0
    0.9575    2.2043   -0.2386 H   0  0
    2.8797    3.5555   -3.1533 H   0  0
    1.4083    2.7111   -2.7863 H   0  0
    0.4236    4.2195    1.0694 H   0  0
    1.9166    4.9796    0.5704 H   0  0
    0.8689    5.0842   -3.1105 H   0  0
    2.1678    5.5743   -2.0555 H   0  0
   -0.4441    4.2514   -1.2107 H   0  0
    0.1055    5.8557   -0.8206 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>
144.78

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

> <ConfNumber>
83

> <FitValue>
1.23528

> <HBA_5>
1

> <HBA_5_atom>
26

> <HBA_5_fit>
0.0101847

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
-0.0512939

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
11

> <HYDROPHOBIC_2_fit>
0.764932

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
34

> <HYDROPHOBIC_3_fit>
0.384055

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
14

> <HYDROPHOBIC_4_fit>
0.767372

> <MapNumber>
1

> <MappedAtoms>
28,4.697,2.136,-0.791,1.7,PosIonizable_1.11
11,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
34,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
14,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
26,1.691,1.701,0.631,1.7,HBA_5.11
26,2.42,-0.58,2.48,2.3,HBA_5.21
10,-1.144,-2.321,0.783,1.7,HBA_6.11
10,-0.7,-4.96,2.14,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,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,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C28H28NO4SCl

> <Molecular_Weight>
510.058

> <Pharmprint>
'111111'

> <Pharmtype>
6

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
28

> <PosIonizable_1_fit>
-0.639971

> <RelativeEnergy>
2.68167

> <activityclass>
EstrogenAntagonist

> <cas_rn>
82640-04-8

$$$$
sulfonamide5HT2c_07
  SciTegic09262222253D

 48 50  0  0  0  0            999 V2000
   -3.3494   -3.3296    3.5415 C   0  0
   -3.3721   -4.6316    3.0040 C   0  0
   -4.3335   -5.6524    3.5343 C   0  0
   -5.4973   -5.8987    2.5486 C   0  0
   -2.5045   -4.9587    1.9430 C   0  0
   -1.6910   -3.9695    1.3647 C   0  0
   -1.7372   -2.6496    1.8492 C   0  0
   -2.5378   -2.3408    2.9635 C   0  0
   -6.2404   -4.6135    2.1198 C   0  0
   -7.3290   -4.8739    1.0748 C   0  0
   -0.8626   -1.3903    1.0377 S   0  0
   -1.8738   -0.8707   -0.1387 N   0  0
   -1.7822    0.3044   -0.8037 C   0  0
    0.3341   -1.9328    0.4153 O   0  0
   -2.8262    0.6959   -1.6775 C   0  0
   -2.7541    1.9238   -2.3678 C   0  0
   -1.6469    2.7931   -2.2053 C   0  0
   -0.6008    2.4188   -1.3532 C   0  0
   -0.6724    1.1777   -0.6624 C   0  0
    0.4576    3.4888   -1.3341 C   0  0
    0.0105    4.4758   -2.3601 N   0  0
   -1.3693    4.1430   -2.8112 C   0  0
   -0.5995   -0.3078    1.9722 O   0  0
    0.2794    5.8804   -2.0590 C   0  0
   -3.9656   -3.0816    4.3946 H   0  0
   -3.8058   -6.5881    3.7267 H   0  0
   -4.7368   -5.3317    4.4968 H   0  0
   -5.1156   -6.4009    1.6588 H   0  0
   -6.2075   -6.5921    3.0000 H   0  0
   -2.4681   -5.9698    1.5628 H   0  0
   -1.0394   -4.2230    0.5410 H   0  0
   -2.5400   -1.3409    3.3724 H   0  0
   -6.6829   -4.1377    2.9963 H   0  0
   -5.5455   -3.8889    1.6942 H   0  0
   -6.9051   -5.3035    0.1664 H   0  0
   -8.0805   -5.5666    1.4553 H   0  0
   -7.8349   -3.9482    0.8016 H   0  0
   -2.5826   -1.5171   -0.4294 H   0  0
   -3.6915    0.0651   -1.8282 H   0  0
   -3.5583    2.2082   -3.0309 H   0  0
    0.1555    0.9183   -0.0191 H   0  0
    0.4931    3.9437   -0.3538 H   0  0
    1.4337    3.0991   -1.5837 H   0  0
   -1.4196    4.1234   -3.8893 H   0  0
   -2.0805    4.8631   -2.4321 H   0  0
    0.0181    6.5042   -2.9149 H   0  0
   -0.3067    6.2033   -1.1985 H   0  0
    1.3369    6.0215   -1.8377 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>
55.7574

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

> <ConfNumber>
16

> <FitValue>
0.902358

> <HBA_5>
1

> <HBA_5_atom>
23

> <HBA_5_fit>
-1.05333

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
0.111814

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
15

> <HYDROPHOBIC_2_fit>
0.320655

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
16

> <HYDROPHOBIC_3_fit>
0.647457

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
14

> <HYDROPHOBIC_4_fit>
0.875766

> <MapNumber>
1

> <MappedAtoms>
15,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
16,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
14,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
23,1.691,1.701,0.631,1.7,HBA_5.11
23,2.42,-0.58,2.48,2.3,HBA_5.21
14,-1.144,-2.321,0.783,1.7,HBA_6.11
14,-0.7,-4.96,2.14,2.3,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>
2.42018

> <pKi-5HT2c>
8

$$$$
sulfonamide5HT2c_18
  SciTegic09262222253D

 54 57  0  0  0  0            999 V2000
   -1.2489    2.1908    0.2205 C   0  0
   -1.5966    1.8130   -1.0918 C   0  0
   -2.0741    2.8214   -2.0752 C   0  0
   -1.5055    0.4605   -1.4759 C   0  0
   -1.1235   -0.5155   -0.5419 C   0  0
   -0.8274   -0.1453    0.7840 C   0  0
   -0.8679    1.2129    1.1571 C   0  0
   -0.4405   -1.3587    1.9647 S   0  0
   -1.7276   -1.4963    2.9702 N   0  0
   -2.9403   -2.0331    2.6663 C   0  0
    0.6841   -0.8866    2.7569 O   0  0
   -3.9856   -1.9824    3.6280 C   0  0
   -5.2645   -2.5091    3.3450 C   0  0
   -5.5349   -3.1059    2.0886 C   0  0
   -4.5023   -3.1843    1.1177 C   0  0
   -3.2198   -2.6478    1.4129 C   0  0
   -0.1801   -2.6395    1.3271 O   0  0
   -6.5183   -5.5927    0.2311 N   0  0
   -6.9190   -5.1712    1.5873 C   0  0
   -6.8890   -3.6428    1.7960 C   0  0
   -4.7615   -3.8234   -0.1992 C   0  0
   -5.1052   -5.3253   -0.1019 C   0  0
   -6.8525   -7.0022    0.0057 C   0  0
   -3.2483    2.7325   -2.8094 C   0  0
   -3.3064    3.8494   -3.5984 N   0  0
   -2.2369    4.6070   -3.3679 O   0  0
   -1.4489    4.0020   -2.4281 C   0  0
   -0.1426    4.5929   -1.9278 C   0  0
   -4.3230    1.6517   -2.8117 C   0  0
   -1.2808    3.2296    0.5169 H   0  0
   -1.7344    0.1646   -2.4909 H   0  0
   -1.0629   -1.5500   -0.8479 H   0  0
   -0.6114    1.5065    2.1661 H   0  0
   -1.6022   -1.0875    3.8758 H   0  0
   -3.8189   -1.5354    4.5989 H   0  0
   -6.0380   -2.4502    4.0968 H   0  0
   -2.4588   -2.7208    0.6532 H   0  0
   -7.9480   -5.4939    1.7579 H   0  0
   -6.3151   -5.6883    2.3366 H   0  0
   -7.5653   -3.4001    2.6191 H   0  0
   -7.3062   -3.1319    0.9256 H   0  0
   -5.5563   -3.2835   -0.7214 H   0  0
   -3.8812   -3.7187   -0.8387 H   0  0
   -4.4484   -5.8407    0.6064 H   0  0
   -4.8939   -5.7642   -1.0798 H   0  0
   -6.6379   -7.2829   -1.0271 H   0  0
   -6.2749   -7.6466    0.6718 H   0  0
   -7.9163   -7.1762    0.1832 H   0  0
    0.6355    3.8298   -1.9151 H   0  0
    0.1819    5.4074   -2.5785 H   0  0
   -0.2680    4.9833   -0.9157 H   0  0
   -4.2649    1.0672   -3.7316 H   0  0
   -4.2075    0.9754   -1.9641 H   0  0
   -5.3160    2.0988   -2.7472 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>
47.8858

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

> <ConfNumber>
15

> <FitValue>
0.397497

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
-1.29914

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
0.574328

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
5

> <HYDROPHOBIC_2_fit>
-0.410676

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
28

> <HYDROPHOBIC_3_fit>
0.932681

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
19

> <HYDROPHOBIC_4_fit>
0.600302

> <MapNumber>
1

> <MappedAtoms>
5,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
28,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
19,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
11,1.691,1.701,0.631,1.7,HBA_5.11
11,2.42,-0.58,2.48,2.3,HBA_5.21
17,-1.144,-2.321,0.783,1.7,HBA_6.11
17,-0.7,-4.96,2.14,2.3,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>
1.02475

> <pKi-5HT2c>
6.4

$$$$
Trioxifene
  SciTegic09262222253D

 65 69  0  0  0  0            999 V2000
   -3.8468   -2.2512   -0.2268 C   0  0
   -4.0542   -1.1912   -1.0673 C   0  0
   -4.7404   -3.4716   -0.3584 C   0  0
   -2.7814   -2.2482    0.8355 C   0  0
   -3.3434    0.1393   -0.9335 C   0  0
   -5.0393   -1.3375   -2.2164 C   0  0
   -5.9304   -3.4004   -1.1422 C   0  0
   -4.4217   -4.6971    0.2936 C   0  0
   -1.3619   -1.7576    0.6048 C   0  0
   -3.0951   -2.6412    1.9374 O   0  0
   -2.7566    0.7294   -2.0699 C   0  0
   -3.2381    0.7940    0.3103 C   0  0
   -6.2855   -2.1378   -1.8239 C   0  0
   -6.7805   -4.5316   -1.2564 C   0  0
   -5.2775   -5.8189    0.1779 C   0  0
   -0.5580   -1.4234    1.7146 C   0  0
   -0.8183   -1.6009   -0.6884 C   0  0
   -1.9930    1.9008   -1.9478 C   0  0
   -2.4796    1.9709    0.4276 C   0  0
   -6.4555   -5.7355   -0.5961 C   0  0
    0.7117   -0.8488    1.5340 C   0  0
    0.4431   -1.0027   -0.8689 C   0  0
   -1.8213    2.5196   -0.6891 C   0  0
    1.2087   -0.5879    0.2454 C   0  0
   -1.0597    3.5945   -0.5060 O   0  0
    2.3747    0.0458    0.1480 O   0  0
   -0.2823    4.1695   -1.5615 C   0  0
    2.7884    0.7200   -1.0472 C   0  0
    4.1281    1.4490   -0.7830 C   0  0
    4.3921    2.5778   -1.6961 N   0  0
    3.6032    3.7801   -1.4387 C   0  0
    4.3243    2.3055   -3.1310 C   0  0
    3.4991    4.5046   -2.7748 C   0  0
    3.3417    3.3163   -3.7196 C   0  0
   -5.3532   -0.3585   -2.5830 H   0  0
   -4.5327   -1.8259   -3.0500 H   0  0
   -3.5253   -4.8031    0.8859 H   0  0
   -2.8791    0.2785   -3.0437 H   0  0
   -3.7317    0.3932    1.1834 H   0  0
   -6.9072   -1.5463   -1.1497 H   0  0
   -6.8863   -2.3326   -2.7149 H   0  0
   -7.6820   -4.4762   -1.8496 H   0  0
   -5.0295   -6.7398    0.6822 H   0  0
   -0.9133   -1.5950    2.7195 H   0  0
   -1.3695   -1.9275   -1.5582 H   0  0
   -1.5392    2.3119   -2.8369 H   0  0
   -2.3958    2.4546    1.3893 H   0  0
   -7.1066   -6.5930   -0.6831 H   0  0
    1.3065   -0.5958    2.3994 H   0  0
    0.8123   -0.8631   -1.8734 H   0  0
    0.4169    3.4320   -1.9605 H   0  0
   -0.9365    4.5351   -2.3549 H   0  0
    0.2858    5.0092   -1.1625 H   0  0
    2.9032   -0.0061   -1.8537 H   0  0
    2.0054    1.4254   -1.3341 H   0  0
    4.9491    0.7351   -0.8508 H   0  0
    4.1418    1.8263    0.2405 H   0  0
    2.6161    3.5167   -1.0883 H   0  0
    4.0724    4.3836   -0.6761 H   0  0
    5.3079    2.4442   -3.5559 H   0  0
    4.0242    1.2886   -3.3389 H   0  0
    4.4056    5.0517   -2.9903 H   0  0
    2.6641    5.1877   -2.8164 H   0  0
    2.3318    2.9316   -3.6757 H   0  0
    3.5627    3.5656   -4.7470 H   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  4  9  1  0
  4 10  2  0
  5 11  2  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  2  0
  9 16  2  0
  9 17  1  0
 11 18  1  0
 12 19  2  0
 14 20  2  0
 16 21  1  0
 17 22  2  0
 18 23  2  0
 21 24  2  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 34  1  0
  7 13  1  0
 15 20  1  0
 19 23  1  0
 22 24  1  0
 33 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
M  END
> <Name>
Trioxifene

> <AbsoluteEnergy>
69.252

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

> <ConfNumber>
108

> <FitValue>
0.380431

> <HBA_5>
1

> <HBA_5_atom>
26

> <HBA_5_fit>
0.0630627

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
-1.63245

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
17

> <HYDROPHOBIC_2_fit>
0.48822

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
27

> <HYDROPHOBIC_3_fit>
0.716547

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
8

> <HYDROPHOBIC_4_fit>
0.128245

> <MapNumber>
1

> <MappedAtoms>
29,4.697,2.136,-0.791,1.7,PosIonizable_1.11
17,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
27,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
8,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
26,1.691,1.701,0.631,1.7,HBA_5.11
26,2.42,-0.58,2.48,2.3,HBA_5.21
10,-1.144,-2.321,0.783,1.7,HBA_6.11
10,-0.7,-4.96,2.14,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,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,PosIonizable_1.11

> <MappingID>
1

> <Molecular_Formula>
C30H31NO3

> <Molecular_Weight>
453.585

> <Pharmprint>
'111111'

> <Pharmtype>
6

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
29

> <PosIonizable_1_fit>
0.616806

> <RelativeEnergy>
4.7931

> <activityclass>
EstrogenAntagonist

> <cas_rn>
63619-84-1

$$$$
sulfonamide5HT2c_12
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
   -4.9003   -2.5026    0.7907 C   0  0
   -4.8919   -3.9067    0.9893 C   0  0
   -6.1611   -4.6610    1.2092 C   0  0
   -3.6315   -4.5578    0.9657 C   0  0
   -2.4416   -3.8402    0.7122 C   0  0
   -2.4770   -2.4461    0.4794 C   0  0
   -3.7169   -1.7876    0.5393 C   0  0
   -1.0371   -1.5116    0.1259 S   0  0
   -1.2797   -0.7183   -1.2997 N   0  0
   -1.3356    0.6278   -1.5534 C   0  0
    0.0781   -2.4213   -0.0613 O   0  0
   -2.1846    1.0714   -2.6016 C   0  0
   -2.3416    2.4431   -2.8979 C   0  0
   -1.6307    3.4264   -2.1714 C   0  0
   -0.7264    3.0208   -1.1607 C   0  0
   -0.5928    1.6263   -0.8492 C   0  0
   -0.8267   -0.5598    1.2016 O   0  0
    0.4468    6.0558   -2.1258 N   0  0
   -0.5996    5.5843   -3.0649 C   0  0
   -1.8267    4.8772   -2.4454 C   0  0
    0.0487    4.0798   -0.4489 C   0  0
    1.0116    4.9182   -1.3418 C   0  0
    1.4929    6.8061   -2.8165 C   0  0
   -6.1815   -5.9154    1.8676 C   0  0
   -7.3861   -6.6245    2.0549 C   0  0
   -8.5996   -6.0926    1.5873 C   0  0
   -8.6035   -4.8457    0.9403 C   0  0
   -7.3999   -4.1414    0.7541 C   0  0
  -10.0650   -6.9648    1.8050 Cl  0  0
   -5.8136   -1.9293    0.8271 H   0  0
   -3.5472   -5.6215    1.1337 H   0  0
   -1.5001   -4.3721    0.6954 H   0  0
   -3.7564   -0.7186    0.3865 H   0  0
   -1.4441   -1.3294   -2.0787 H   0  0
   -2.7406    0.3545   -3.1894 H   0  0
   -3.0185    2.7259   -3.6875 H   0  0
    0.0924    1.3326   -0.0638 H   0  0
   -0.9821    6.4565   -3.5958 H   0  0
   -0.1372    4.9733   -3.8417 H   0  0
   -2.6784    5.0081   -3.1145 H   0  0
   -2.1299    5.3874   -1.5288 H   0  0
   -0.6413    4.7442    0.0715 H   0  0
    0.6341    3.6132    0.3456 H   0  0
    1.5773    4.2715   -2.0121 H   0  0
    1.7575    5.3290   -0.6629 H   0  0
    2.2237    7.1728   -2.0956 H   0  0
    1.9962    6.1778   -3.5525 H   0  0
    1.0574    7.6643   -3.3284 H   0  0
   -5.2733   -6.3590    2.2485 H   0  0
   -7.3589   -7.5802    2.5602 H   0  0
   -9.5229   -4.4067    0.5735 H   0  0
   -7.4583   -3.1904    0.2441 H   0  0
  1  2  2  0
  1  7  1  0
  1 30  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 31  1  0
  5  6  1  0
  5 32  1  0
  6  7  2  0
  6  8  1  0
  7 33  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 34  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 35  1  0
 13 14  2  0
 13 36  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 37  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 18  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 25  1  0
 24 49  1  0
 25 26  2  0
 25 50  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 51  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_12

> <AbsoluteEnergy>
61.2588

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

> <ConfNumber>
53

> <FitValue>
0.23616

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-1.09126

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.312799

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
7

> <HYDROPHOBIC_2_fit>
-0.589533

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
1

> <HYDROPHOBIC_3_fit>
0.891661

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.712496

> <MapNumber>
1

> <MappedAtoms>
7,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
1,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
17,1.691,1.701,0.631,1.7,HBA_5.11
17,2.42,-0.58,2.48,2.3,HBA_5.21
11,-1.144,-2.321,0.783,1.7,HBA_6.11
11,-0.7,-4.96,2.14,2.3,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>
8.64969

> <pKi-5HT2c>
7.7

$$$$
sulfonamide5HT2c_08
  SciTegic09262222253D

 48 50  0  0  0  0            999 V2000
   -5.0057   -1.3361   -1.2157 C   0  0
   -5.7574   -1.1196   -0.0388 C   0  0
   -7.1249   -1.7505    0.1447 C   0  0
   -7.1474   -3.2956    0.3043 C   0  0
   -5.2071   -0.2865    0.9604 C   0  0
   -3.9238    0.2780    0.8072 C   0  0
   -3.1471    0.0011   -0.3363 C   0  0
   -3.7191   -0.7726   -1.3677 C   0  0
   -6.4780   -3.8318    1.5901 C   0  0
   -6.5826   -5.3590    1.7435 C   0  0
   -1.4835    0.5578   -0.4349 S   0  0
   -1.2458    2.0272   -1.1745 N   0  0
   -0.0026    2.6187   -1.2467 C   0  0
   -0.7460   -0.4330   -1.2022 O   0  0
    0.2212    3.8946   -1.8707 C   0  0
    1.5096    4.4857   -1.8902 C   0  0
    2.6060    3.8259   -1.2936 C   0  0
    2.4336    2.5467   -0.6998 C   0  0
    1.1341    1.9587   -0.6843 C   0  0
   -1.0064    0.6748    0.9336 O   0  0
    3.6058    1.8374   -0.0865 C   0  0
    4.9259    2.5038   -0.2367 N   0  0
    4.8406    3.9594   -0.1622 C   0  0
    3.9373    4.4794   -1.2914 C   0  0
   -5.4162   -1.9423   -2.0104 H   0  0
   -7.7354   -1.4796   -0.7181 H   0  0
   -7.6301   -1.3019    1.0025 H   0  0
   -6.6831   -3.7607   -0.5662 H   0  0
   -8.1877   -3.6245    0.2942 H   0  0
   -5.7714   -0.0762    1.8578 H   0  0
   -3.5296    0.9186    1.5835 H   0  0
   -3.1646   -0.9464   -2.2785 H   0  0
   -6.9327   -3.3546    2.4582 H   0  0
   -5.4258   -3.5446    1.5991 H   0  0
   -6.1007   -5.8707    0.9092 H   0  0
   -7.6242   -5.6791    1.7789 H   0  0
   -6.0997   -5.6911    2.6632 H   0  0
   -2.0346    2.4774   -1.5948 H   0  0
   -0.6013    4.4231   -2.3313 H   0  0
    1.6450    5.4481   -2.3625 H   0  0
    1.0544    0.9867   -0.2226 H   0  0
    3.3988    1.7124    0.9779 H   0  0
    3.6760    0.8322   -0.5058 H   0  0
    5.5711    2.1523    0.4874 H   0  0
    4.4565    4.2556    0.8155 H   0  0
    5.8397    4.3854   -0.2557 H   0  0
    4.4118    4.3040   -2.2581 H   0  0
    3.8281    5.5601   -1.1889 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>
39.1529

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

> <ConfNumber>
42

> <FitValue>
0.0477488

> <HBA_5>
1

> <HBA_5_atom>
20

> <HBA_5_fit>
-0.635591

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
-1.15492

> <HYDROPHOBIC_2>
0

> <HYDROPHOBIC_2_atom>
.

> <HYDROPHOBIC_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
6

> <HYDROPHOBIC_3_fit>
0.429885

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
12

> <HYDROPHOBIC_4_fit>
0.579629

> <MapNumber>
1

> <MappedAtoms>
22,4.697,2.136,-0.791,1.7,PosIonizable_1.11
6,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
12,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
20,1.691,1.701,0.631,1.7,HBA_5.11
20,2.42,-0.58,2.48,2.3,HBA_5.21
14,-1.144,-2.321,0.783,1.7,HBA_6.11
14,-0.7,-4.96,2.14,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Pharmprint>
'101111'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
22

> <PosIonizable_1_fit>
0.82875

> <RelativeEnergy>
6.63066

> <pKi-5HT2c>
7.5

$$$$
sulfonamide5HT2c_16
  SciTegic09262222253D

 49 52  0  0  0  0            999 V2000
   -0.8981    0.4779    2.2460 C   0  0
    0.5737    1.3550    2.1592 S   0  0
    0.3649    2.7515    1.3366 N   0  0
   -0.2310    2.8536    0.1227 C   0  0
    1.5631    0.5565    1.4565 O   0  0
   -0.4696    4.1339   -0.4425 C   0  0
   -1.1306    4.2679   -1.6832 C   0  0
   -1.5688    3.1227   -2.3937 C   0  0
   -1.3118    1.8311   -1.8587 C   0  0
   -0.6365    1.7103   -0.6173 C   0  0
    0.9731    1.6992    3.5131 O   0  0
   -3.8544    1.2959   -3.7904 N   0  0
   -3.7444    2.7542   -3.6319 C   0  0
   -2.2938    3.2852   -3.6808 C   0  0
   -1.7472    0.6060   -2.5786 C   0  0
   -3.2826    0.4907   -2.7011 C   0  0
   -3.5359    0.8057   -5.1357 C   0  0
   -2.0544    1.0597    2.7924 C   0  0
   -3.1583    0.1814    2.7424 C   0  0
   -2.8025   -1.0538    2.1642 C   0  0
   -1.1669   -1.1117    1.7090 S   0  0
   -3.8517   -2.1014    2.0201 C   0  0
   -4.9247   -2.2187    2.9284 C   0  0
   -5.8928   -3.2231    2.7575 C   0  0
   -5.7942   -4.1210    1.6793 C   0  0
   -4.7251   -4.0090    0.7723 C   0  0
   -3.7591   -3.0032    0.9433 C   0  0
   -6.9731   -5.3482    1.4715 Cl  0  0
    0.7497    3.5746    1.7580 H   0  0
   -0.1515    5.0308    0.0704 H   0  0
   -1.3020    5.2565   -2.0843 H   0  0
   -0.4391    0.7164   -0.2471 H   0  0
   -4.3223    3.2298   -4.4256 H   0  0
   -4.2315    3.0526   -2.7017 H   0  0
   -2.3358    4.3434   -3.9460 H   0  0
   -1.7228    2.8188   -4.4836 H   0  0
   -1.2609    0.5627   -3.5534 H   0  0
   -1.3885   -0.2791   -2.0499 H   0  0
   -3.7643    0.7621   -1.7597 H   0  0
   -3.5468   -0.5542   -2.8704 H   0  0
   -4.1169    1.3475   -5.8824 H   0  0
   -2.4786    0.9311   -5.3643 H   0  0
   -3.7849   -0.2527   -5.2210 H   0  0
   -2.0954    2.0615    3.1986 H   0  0
   -4.1390    0.4579    3.1077 H   0  0
   -5.0154   -1.5420    3.7652 H   0  0
   -6.7087   -3.2955    3.4623 H   0  0
   -4.6351   -4.6907   -0.0614 H   0  0
   -2.9429   -2.9273    0.2392 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>
38.3204

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

> <ConfNumber>
2

> <FitValue>
0.0321807

> <HBA_5>
1

> <HBA_5_atom>
5

> <HBA_5_fit>
0.428495

> <HBA_6>
1

> <HBA_6_atom>
21

> <HBA_6_fit>
-0.115753

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
16

> <HYDROPHOBIC_2_fit>
-1.0166

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
8

> <HYDROPHOBIC_3_fit>
-0.0559368

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
23

> <HYDROPHOBIC_4_fit>
0.791971

> <MapNumber>
1

> <MappedAtoms>
16,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
8,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
23,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
5,1.691,1.701,0.631,1.7,HBA_5.11
5,2.42,-0.58,2.48,2.3,HBA_5.21
21,-1.144,-2.321,0.783,1.7,HBA_6.11
21,-0.7,-4.96,2.14,2.3,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>
0.141206

> <pKi-5HT2c>
6.9

$$$$
sulfonamide5HT2c_15
  SciTegic09262222253D

 55 58  0  0  0  0            999 V2000
   -3.6134   -1.1671   -0.1666 C   0  0
   -3.8905   -2.5243    0.1790 C   0  0
   -5.2321   -3.1438    0.0315 C   0  0
   -2.8292   -3.3186    0.6800 C   0  0
   -1.5257   -2.8087    0.7802 C   0  0
   -1.2443   -1.4933    0.3686 C   0  0
   -2.2920   -0.6813   -0.0945 C   0  0
    0.3847   -0.8833    0.4686 S   0  0
    0.7015    0.1039   -0.8102 N   0  0
    0.4804    1.4446   -0.9118 C   0  0
    1.2978   -2.0065    0.3443 O   0  0
   -0.1605    2.2020    0.1060 C   0  0
   -0.3571    3.5948   -0.0359 C   0  0
    0.0754    4.2692   -1.2042 C   0  0
    0.7076    3.5343   -2.2373 C   0  0
    0.9033    2.1353   -2.0839 C   0  0
    0.5606   -0.1694    1.7216 O   0  0
   -0.4753    6.1363   -3.8285 N   0  0
   -1.0992    6.1061   -2.4901 C   0  0
   -0.1333    5.7328   -1.3464 C   0  0
    1.1605    4.2253   -3.4722 C   0  0
    0.0048    4.8227   -4.3027 C   0  0
   -1.3859    6.7368   -4.8106 C   0  0
   -5.7372   -4.0361    1.0107 C   0  0
   -7.0054   -4.6252    0.8656 C   0  0
   -7.7947   -4.3306   -0.2586 C   0  0
   -7.3085   -3.4508   -1.2403 C   0  0
   -6.0375   -2.8725   -1.0998 C   0  0
   -9.3459   -5.0434   -0.4309 Cl  0  0
   -4.6705   -0.1956   -0.6050 C   0  0
   -2.9952   -4.3400    0.9911 H   0  0
   -0.7360   -3.4347    1.1700 H   0  0
   -2.0931    0.3337   -0.3977 H   0  0
    1.0283   -0.3723   -1.6283 H   0  0
   -0.5226    1.7439    1.0132 H   0  0
   -0.8427    4.1424    0.7588 H   0  0
    1.3871    1.5909   -2.8830 H   0  0
   -1.4813    7.1047   -2.2709 H   0  0
   -1.9733    5.4504   -2.5008 H   0  0
   -0.5373    6.1361   -0.4160 H   0  0
    0.8279    6.2325   -1.4786 H   0  0
    1.8885    4.9979   -3.2164 H   0  0
    1.7046    3.5223   -4.1058 H   0  0
   -0.8312    4.1238   -4.3761 H   0  0
    0.3776    4.9451   -5.3219 H   0  0
   -0.8959    6.8251   -5.7806 H   0  0
   -2.2833    6.1270   -4.9273 H   0  0
   -1.6816    7.7376   -4.4952 H   0  0
   -5.1588   -4.2795    1.8907 H   0  0
   -7.3619   -5.3042    1.6279 H   0  0
   -7.9043   -3.2129   -2.1103 H   0  0
   -5.6961   -2.2198   -1.8884 H   0  0
   -4.8044   -0.2332   -1.6857 H   0  0
   -5.6264   -0.3857   -0.1158 H   0  0
   -4.3980    0.8300   -0.3481 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>
59.2925

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

> <ConfNumber>
21

> <FitValue>
0.0206354

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-0.198272

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
-0.487401

> <HYDROPHOBIC_2>
1

> <HYDROPHOBIC_2_atom>
12

> <HYDROPHOBIC_2_fit>
-0.215285

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
19

> <HYDROPHOBIC_3_fit>
0.743864

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
11

> <HYDROPHOBIC_4_fit>
0.17773

> <MapNumber>
1

> <MappedAtoms>
12,-3.22,0.56,-1.52,1.7,HYDROPHOBIC_2.11
19,0.14,4.92,-1.84,1.7,HYDROPHOBIC_3.11
11,-6.94,-5.16,0.72,1.7,HYDROPHOBIC_4.11
17,1.691,1.701,0.631,1.7,HBA_5.11
17,2.42,-0.58,2.48,2.3,HBA_5.21
11,-1.144,-2.321,0.783,1.7,HBA_6.11
11,-0.7,-4.96,2.14,2.3,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>
2.66544

> <pKi-5HT2c>
7.3

$$$$
