FLURAZEPAM
  SciTegic09262222253D

 50 52  0  0  0  0            999 V2000
    2.3542   -4.0752   -0.2114 C   0  0
    3.6773   -3.5989   -0.2469 C   0  0
    3.9158   -2.2090   -0.2506 C   0  0
    1.2794   -3.1658   -0.1668 C   0  0
    2.8441   -1.2707   -0.2131 C   0  0
    1.4797   -1.7544   -0.1554 C   0  0
    0.3634   -0.9484   -0.0690 N   0  0
    3.2066    0.2032   -0.2347 C   0  0
    0.2449    0.2545   -0.7524 C   0  0
    2.5234    1.0801   -0.8887 N   0  0
    1.3297    0.7457   -1.6733 C   0  0
    4.4347    0.6896    0.5242 C   0  0
    5.3109    1.6336   -0.0636 C   0  0
    6.4512    2.0809    0.6222 C   0  0
    6.7352    1.5926    1.9066 C   0  0
    5.8743    0.6611    2.5073 C   0  0
    4.7263    0.2144    1.8269 C   0  0
   -0.7965   -1.3447    0.8102 C   0  0
   -0.7419    0.9431   -0.6198 O   0  0
    4.9902   -4.7014   -0.2870 Cl  0  0
   -2.1181   -1.6054    0.0456 C   0  0
   -2.0469   -2.7706   -0.8603 N   0  0
   -2.7934   -2.5709   -2.1147 C   0  0
   -2.0796   -1.5811   -3.0477 C   0  0
   -2.3936   -4.0212   -0.1573 C   0  0
   -1.9624   -5.2839   -0.9200 C   0  0
    3.9229   -0.6535    2.4415 F   0  0
    2.1497   -5.1367   -0.2164 H   0  0
    4.9382   -1.8596   -0.2863 H   0  0
    0.2911   -3.5919   -0.1387 H   0  0
    1.5665   -0.0016   -2.4326 H   0  0
    0.9984    1.6404   -2.2011 H   0  0
    5.1149    2.0226   -1.0531 H   0  0
    7.1109    2.8021    0.1619 H   0  0
    7.6159    1.9327    2.4319 H   0  0
    6.0976    0.2885    3.4963 H   0  0
   -0.5526   -2.1985    1.4450 H   0  0
   -0.9667   -0.5307    1.5158 H   0  0
   -2.9393   -1.7412    0.7512 H   0  0
   -2.3955   -0.7129   -0.5108 H   0  0
   -2.8762   -3.5126   -2.6546 H   0  0
   -3.8130   -2.2469   -1.8954 H   0  0
   -2.0366   -0.5746   -2.6330 H   0  0
   -1.0567   -1.9015   -3.2514 H   0  0
   -2.5993   -1.5145   -4.0036 H   0  0
   -1.8909   -4.0359    0.8114 H   0  0
   -3.4645   -4.0449    0.0499 H   0  0
   -2.5589   -5.4475   -1.8175 H   0  0
   -0.9149   -5.2368   -1.2162 H   0  0
   -2.0869   -6.1662   -0.2935 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>
56.1209

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

> <ConfNumber>
7

> <FitValue>
3.98198

> <HBA_5>
1

> <HBA_5_atom>
19

> <HBA_5_fit>
0.276717

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.880148

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
15

> <HYDROPHOBAromatic_2_fit>
0.980605

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
2

> <HYDROPHOBIC_3_fit>
0.937308

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
26

> <HYDROPHOBIC_4_fit>
0.907201

> <LogP>
3.54

> <MapNumber>
1

> <MappedAtoms>
15,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
2,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
26,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
19,-1.714,-0.478,-1.133,1.7,HBA_5.11
19,-1.16,2.48,-1.34,2.3,HBA_5.21
10,3.104,1.058,-0.898,1.7,HBA_6.11
10,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C21H23N3OFCl

> <Molecular_Weight>
387.887

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.64158

> <activityclass>
Benzodiazepine

> <cas_rn>
17617-23-1

$$$$
QUAZEPAM
  SciTegic09262222253D

 36 38  0  0  0  0            999 V2000
    3.3537   -4.5912   -0.1357 C   0  0
    4.5399   -3.8464   -0.2246 C   0  0
    4.4685   -2.4410   -0.2734 C   0  0
    2.1085   -3.9330   -0.1190 C   0  0
    3.2221   -1.7508   -0.2358 C   0  0
    1.9825   -2.5083   -0.2061 C   0  0
    0.7027   -1.9636   -0.2347 N   0  0
    3.2860   -0.2341   -0.2108 C   0  0
    0.3828   -0.7499   -0.8366 C   0  0
    2.4665    0.5210   -0.8534 N   0  0
    1.3932   -0.0190   -1.6787 C   0  0
    4.3801    0.4234    0.6156 C   0  0
    4.6552   -0.1030    1.8959 C   0  0
    5.6651    0.4462    2.6976 C   0  0
    6.4133    1.5375    2.2311 C   0  0
    6.1480    2.0833    0.9653 C   0  0
    5.1371    1.5331    0.1546 C   0  0
   -1.1437   -0.0540   -0.6964 S   0  0
    6.0587   -4.6401   -0.2688 Cl  0  0
   -0.4758   -2.7179    0.3584 C   0  0
   -1.3106   -3.4523   -0.7394 C   0  0
   -2.2402   -4.3463   -0.2297 F   0  0
   -1.9572   -2.5181   -1.5056 F   0  0
    4.9293    2.0781   -1.0444 F   0  0
   -0.4293   -4.1183   -1.5487 F   0  0
    3.3832   -5.6707   -0.0801 H   0  0
    5.3924   -1.8832   -0.3391 H   0  0
    1.2570   -4.5881   -0.0355 H   0  0
    0.9084    0.8083   -2.1972 H   0  0
    1.8015   -0.6729   -2.4522 H   0  0
    4.0895   -0.9390    2.2819 H   0  0
    5.8676    0.0308    3.6741 H   0  0
    7.1933    1.9593    2.8471 H   0  0
    6.7263    2.9274    0.6173 H   0  0
   -0.1391   -3.4252    1.1173 H   0  0
   -1.1145   -2.0336    0.9183 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>
60.4052

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

> <ConfNumber>
18

> <FitValue>
3.65811

> <HBA_5>
1

> <HBA_5_atom>
18

> <HBA_5_fit>
0.802943

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.668061

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
15

> <HYDROPHOBAromatic_2_fit>
0.960896

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
9

> <HYDROPHOBIC_3_fit>
0.637096

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
22

> <HYDROPHOBIC_4_fit>
0.589115

> <LogP>
4.03

> <MapNumber>
1

> <MappedAtoms>
15,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
9,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
22,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
18,-1.714,-0.478,-1.133,1.7,HBA_5.11
18,-1.16,2.48,-1.34,2.3,HBA_5.21
10,3.104,1.058,-0.898,1.7,HBA_6.11
10,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C17H11N2F4SCl

> <Molecular_Weight>
386.8

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
5.56679

> <activityclass>
Benzodiazepine

> <cas_rn>
36735-22-5

$$$$
sulfonamide5HT2c_15
  SciTegic09262222253D

 55 58  0  0  0  0            999 V2000
    2.3939   -1.2051    0.3838 C   0  0
    2.8558    0.0179    0.9575 C   0  0
    4.2880    0.2971    1.2337 C   0  0
    1.8972    1.0089    1.2851 C   0  0
    0.5245    0.7773    1.1083 C   0  0
    0.0710   -0.4581    0.6114 C   0  0
    1.0100   -1.4362    0.2466 C   0  0
   -1.6378   -0.7439    0.4268 S   0  0
   -1.9951   -2.3089    0.7921 N   0  0
   -1.9866   -3.3888   -0.0390 C   0  0
   -2.3414    0.0673    1.4054 O   0  0
   -1.5709   -3.3168   -1.3963 C   0  0
   -1.5914   -4.4607   -2.2268 C   0  0
   -2.0214   -5.7121   -1.7209 C   0  0
   -2.4308   -5.8115   -0.3683 C   0  0
   -2.4095   -4.6554    0.4575 C   0  0
   -2.0387   -0.4321   -0.9343 O   0  0
   -1.5489   -8.8807   -1.0782 N   0  0
   -1.0507   -8.0080   -2.1607 C   0  0
   -2.0414   -6.9096   -2.5991 C   0  0
   -2.8776   -7.1182    0.1799 C   0  0
   -1.7648   -8.1873    0.2077 C   0  0
   -0.6639  -10.0375   -0.8971 C   0  0
    4.8418    1.5807    0.9964 C   0  0
    6.1966    1.8434    1.2640 C   0  0
    7.0250    0.8277    1.7698 C   0  0
    6.4921   -0.4493    2.0136 C   0  0
    5.1366   -0.7070    1.7569 C   0  0
    8.6805    1.1469    2.0881 Cl  0  0
    3.3140   -2.2862   -0.1042 C   0  0
    2.1985    1.9658    1.6864 H   0  0
   -0.1846    1.5520    1.3621 H   0  0
    0.6768   -2.3812   -0.1507 H   0  0
   -2.1656   -2.4772    1.7644 H   0  0
   -1.2218   -2.3956   -1.8361 H   0  0
   -1.2742   -4.3710   -3.2557 H   0  0
   -2.7249   -4.7505    1.4873 H   0  0
   -0.8570   -8.6302   -3.0364 H   0  0
   -0.0842   -7.5817   -1.8809 H   0  0
   -1.7932   -6.6172   -3.6210 H   0  0
   -3.0554   -7.3094   -2.6567 H   0  0
   -3.7415   -7.4780   -0.3829 H   0  0
   -3.2415   -6.9815    1.2000 H   0  0
   -0.8232   -7.7679    0.5686 H   0  0
   -2.0598   -8.9322    0.9498 H   0  0
   -1.0730  -10.7170   -0.1490 H   0  0
    0.3275   -9.7171   -0.5726 H   0  0
   -0.5641  -10.5918   -1.8306 H   0  0
    4.2342    2.3828    0.6020 H   0  0
    6.5891    2.8333    1.0756 H   0  0
    7.1166   -1.2419    2.4012 H   0  0
    4.7656   -1.6956    1.9792 H   0  0
    3.5484   -2.9846    0.6987 H   0  0
    4.2405   -1.8796   -0.5110 H   0  0
    2.8566   -2.8622   -0.9111 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>
3.59011

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.906701

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
25

> <HYDROPHOBAromatic_2_fit>
0.868401

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
30

> <HYDROPHOBIC_3_fit>
0.816241

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
14

> <HYDROPHOBIC_4_fit>
0.998768

> <MapNumber>
1

> <MappedAtoms>
25,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
30,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
14,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
17,-1.714,-0.478,-1.133,1.7,HBA_5.11
17,-1.16,2.48,-1.34,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

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

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.66544

> <pKi-5HT2c>
7.3

$$$$
sulfonamide5HT2c_24
  SciTegic09262222253D

 62 65  0  0  0  0            999 V2000
    2.4572   -0.0699   -0.0678 C   0  0
    2.9232    0.6743    1.0420 C   0  0
    4.3740    0.9170    1.2335 C   0  0
    1.9660    1.1620    1.9645 C   0  0
    0.6021    0.8459    1.8229 C   0  0
    0.1725    0.0353    0.7547 C   0  0
    1.0993   -0.3908   -0.2070 C   0  0
   -1.4751   -0.4898    0.6183 S   0  0
   -1.4446   -2.0837    0.9754 N   0  0
   -1.4630   -3.0656    0.0471 C   0  0
   -1.9444   -0.2955   -0.7441 O   0  0
   -0.2868   -3.8105   -0.2464 C   0  0
   -0.3696   -4.8907   -1.1669 C   0  0
   -1.5825   -5.2203   -1.8306 C   0  0
   -2.7490   -4.4352   -1.5729 C   0  0
   -2.6677   -3.3689   -0.6368 C   0  0
   -2.2960    0.1764    1.6146 O   0  0
   -3.8044   -6.5732   -3.9035 N   0  0
   -2.8807   -7.1660   -2.9221 C   0  0
   -1.5601   -6.3789   -2.7741 C   0  0
   -4.0660   -4.6854   -2.2354 C   0  0
   -3.9989   -5.1241   -3.7144 C   0  0
   -3.4772   -6.8988   -5.2950 C   0  0
    4.8502    2.0607    1.9190 C   0  0
    6.2284    2.2661    2.1082 C   0  0
    7.1547    1.3334    1.6110 C   0  0
    6.7003    0.1976    0.9217 C   0  0
    5.3251   -0.0090    0.7381 C   0  0
    8.8338    1.5772    1.8455 Cl  0  0
    0.8679   -3.4468    0.3686 O   0  0
    2.1494   -4.0263    0.0787 C   0  0
    2.6524   -3.6037   -1.3170 C   0  0
    3.1280   -3.5557    1.1658 C   0  0
    3.1362   -0.4133   -0.8342 H   0  0
    2.2554    1.7778    2.8035 H   0  0
   -0.1114    1.2197    2.5419 H   0  0
    0.7705   -0.9737   -1.0549 H   0  0
   -1.2995   -2.3458    1.9302 H   0  0
    0.5057   -5.4858   -1.3788 H   0  0
   -3.5534   -2.7792   -0.4408 H   0  0
   -3.3812   -7.2668   -1.9582 H   0  0
   -2.6595   -8.1906   -3.2269 H   0  0
   -1.2011   -6.0356   -3.7450 H   0  0
   -0.8103   -7.0927   -2.4291 H   0  0
   -4.6527   -3.7645   -2.2103 H   0  0
   -4.6399   -5.3993   -1.6433 H   0  0
   -4.9289   -4.8448   -4.2094 H   0  0
   -3.2122   -4.5694   -4.2315 H   0  0
   -3.4326   -7.9791   -5.4312 H   0  0
   -4.2426   -6.5045   -5.9653 H   0  0
   -2.5145   -6.4704   -5.5784 H   0  0
    4.1712    2.8034    2.3117 H   0  0
    6.5630    3.1460    2.6388 H   0  0
    7.4005   -0.5262    0.5290 H   0  0
    5.0228   -0.9026    0.2097 H   0  0
    2.0724   -5.1125    0.1463 H   0  0
    2.7395   -2.5235   -1.4023 H   0  0
    3.6387   -4.0266   -1.5127 H   0  0
    1.9953   -3.9399   -2.1170 H   0  0
    2.7859   -3.8648    2.1538 H   0  0
    4.1198   -3.9793    1.0108 H   0  0
    3.2251   -2.4715    1.1738 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>
3.46048

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.841401

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
9

> <HYDROPHOBAromatic_2_fit>
0.994812

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
32

> <HYDROPHOBIC_3_fit>
0.819015

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
7

> <HYDROPHOBIC_4_fit>
0.805247

> <MapNumber>
1

> <MappedAtoms>
9,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
32,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
7,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
11,-1.714,-0.478,-1.133,1.7,HBA_5.11
11,-1.16,2.48,-1.34,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

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

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.76578

> <pKi-5HT2c>
7.4

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

 64 66  0  0  1  0            999 V2000
    3.4857    0.2386    0.3091 C   0  0  2  0  0  0
    3.3658   -1.2703    0.0718 C   0  0
    4.8361    0.5412    0.9669 C   0  0
    2.2616    0.7469    1.1564 C   0  0
    3.4296    0.9935   -0.9103 O   0  0
    3.7585   -2.1803    1.0821 C   0  0
    2.8659   -1.8056   -1.1395 C   0  0
    6.0409    0.2253    0.2896 C   0  0
    4.9319    1.1232    2.2541 C   0  0
    0.9018    0.6245    0.5157 C   0  0
    3.7090   -3.5667    0.8710 C   0  0
    2.8040   -3.1943   -1.3455 C   0  0
    7.2911    0.4809    0.8753 C   0  0
    6.1827    1.3801    2.8393 C   0  0
    0.1086   -0.5161    0.7332 C   0  0
    0.4058    1.6572   -0.3050 C   0  0
    3.2309   -4.0899   -0.3410 C   0  0
    7.3614    1.0579    2.1514 C   0  0
   -1.1627   -0.6207    0.1451 C   0  0
   -0.8622    1.5476   -0.8981 C   0  0
    3.2060   -5.4101   -0.4864 O   0  0
   -1.6613    0.4103   -0.6832 C   0  0
    2.1365   -6.0917   -1.1588 C   0  0
   -2.8505    0.3619   -1.2747 O   0  0
    0.9460   -6.2995   -0.2015 C   0  0
   -3.7267   -0.7623   -1.1364 C   0  0
    0.4353   -5.0329    0.3518 N   0  0
   -0.3442   -4.2329   -0.6106 C   0  0
   -0.1582   -5.1831    1.6918 C   0  0
   -1.7944   -4.7098   -0.7859 C   0  0
   -0.3750   -3.8378    2.3948 C   0  0
    2.3986    1.8001    1.4116 H   0  0
    2.2334    0.2284    2.1178 H   0  0
    4.1035    0.6896   -1.5415 H   0  0
    4.1100   -1.8228    2.0388 H   0  0
    2.5229   -1.1588   -1.9324 H   0  0
    6.0128   -0.2231   -0.6928 H   0  0
    4.0561    1.3854    2.8257 H   0  0
    4.0387   -4.2368    1.6517 H   0  0
    2.4265   -3.5543   -2.2894 H   0  0
    8.1981    0.2335    0.3430 H   0  0
    6.2371    1.8249    3.8219 H   0  0
    0.4774   -1.3168    1.3570 H   0  0
    1.0003    2.5404   -0.4829 H   0  0
    8.3224    1.2549    2.6026 H   0  0
   -1.7511   -1.5055    0.3391 H   0  0
   -1.2265    2.3481   -1.5257 H   0  0
    2.5157   -7.0709   -1.4512 H   0  0
    1.8599   -5.5921   -2.0871 H   0  0
    1.3043   -6.9324    0.6117 H   0  0
    0.1393   -6.8515   -0.6847 H   0  0
   -3.2474   -1.6640   -1.5216 H   0  0
   -4.6318   -0.5727   -1.7149 H   0  0
   -4.0033   -0.8989   -0.0900 H   0  0
    0.1552   -4.2273   -1.5787 H   0  0
   -0.3446   -3.1977   -0.2819 H   0  0
    0.5138   -5.7754    2.3158 H   0  0
   -1.0905   -5.7437    1.6281 H   0  0
   -2.3665   -4.6091    0.1362 H   0  0
   -1.8401   -5.7506   -1.1041 H   0  0
   -2.3002   -4.1114   -1.5444 H   0  0
   -1.1016   -3.2195    1.8702 H   0  0
    0.5598   -3.2819    2.4730 H   0  0
   -0.7512   -3.9914    3.4059 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>
55.4872

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

> <ConfNumber>
25

> <FitValue>
3.42434

> <HBA_5>
1

> <HBA_5_atom>
24

> <HBA_5_fit>
-0.223574

> <HBA_6>
1

> <HBA_6_atom>
5

> <HBA_6_fit>
0.926913

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
14

> <HYDROPHOBAromatic_2_fit>
0.821825

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
12

> <HYDROPHOBIC_3_fit>
0.937319

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
30

> <HYDROPHOBIC_4_fit>
0.961854

> <MapNumber>
1

> <MappedAtoms>
14,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
12,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
30,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
24,-1.714,-0.478,-1.133,1.7,HBA_5.11
24,-1.16,2.48,-1.34,2.3,HBA_5.21
5,3.104,1.058,-0.898,1.7,HBA_6.11
5,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C27H33NO3

> <Molecular_Weight>
419.568

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.94526

> <activityclass>
EstrogenAntagonist

> <cas_rn>
67-98-1

> <nsc>
19857

$$$$
Acrichine
  SciTegic09262222253D

 58 60  0  0  1  0            999 V2000
    2.5024   -1.9110    1.2946 N   0  0
    3.2505   -3.1326    0.8532 C   0  0  3  0  0  0
    2.8193   -0.6458    0.9069 C   0  0
    2.4946   -4.4190    1.2573 C   0  0
    3.5747   -3.1079   -0.6551 C   0  0
    1.8721    0.1326    0.1432 C   0  0
    4.0872   -0.0400    1.2370 C   0  0
    1.2374   -4.7078    0.4091 C   0  0
    2.2632    1.4232   -0.3447 C   0  0
    0.5481   -0.3363   -0.1518 C   0  0
    4.4134    1.2469    0.6943 C   0  0
    5.0322   -0.6673    2.1044 C   0  0
    0.1636   -5.5568    1.1308 C   0  0
    3.5098    1.9340   -0.0780 N   0  0
    1.3615    2.1940   -1.1116 C   0  0
   -0.3518    0.4560   -0.9195 C   0  0
    5.6772    1.8298    0.9603 C   0  0
    6.2873   -0.0727    2.3652 C   0  0
   -0.9054   -4.7607    1.7695 N   0  0
    0.0680    1.7136   -1.3937 C   0  0
   -1.6143    0.0925   -1.2377 O   0  0
    6.6159    1.1717    1.7853 C   0  0
   -0.3829   -3.9962    2.9197 C   0  0
   -1.6865   -3.9119    0.8555 C   0  0
   -2.1733   -1.1522   -0.8285 C   0  0
    8.1472    1.8826    2.0890 Cl  0  0
   -1.4335   -3.1388    3.6463 C   0  0
   -2.0962   -4.5961   -0.4527 C   0  0
    1.6928   -2.0020    1.8646 H   0  0
    4.1974   -3.1685    1.3832 H   0  0
    3.1690   -5.2719    1.1672 H   0  0
    2.2486   -4.3767    2.3205 H   0  0
    2.6762   -3.0052   -1.2642 H   0  0
    4.2424   -2.2809   -0.9084 H   0  0
    4.0744   -4.0285   -0.9567 H   0  0
    0.8102   -3.7786    0.0407 H   0  0
    1.5582   -5.2390   -0.4860 H   0  0
    0.2155   -1.2977    0.2038 H   0  0
    4.8259   -1.6062    2.5941 H   0  0
   -0.2945   -6.2368    0.4143 H   0  0
    0.6256   -6.2066    1.8716 H   0  0
    1.6484    3.1635   -1.4928 H   0  0
    5.9303    2.7895    0.5305 H   0  0
    6.9871   -0.5800    3.0125 H   0  0
   -0.6063    2.3182   -1.9813 H   0  0
    0.0741   -4.6862    3.6302 H   0  0
    0.3936   -3.3243    2.5822 H   0  0
   -2.5913   -3.5777    1.3587 H   0  0
   -1.1061   -3.0239    0.6359 H   0  0
   -2.2109   -1.2000    0.2626 H   0  0
   -3.1920   -1.2195   -1.2149 H   0  0
   -1.5877   -1.9747   -1.2464 H   0  0
   -1.8078   -2.3265    3.0180 H   0  0
   -2.2817   -3.7464    3.9721 H   0  0
   -0.9974   -2.6807    4.5328 H   0  0
   -1.2367   -4.7838   -1.0954 H   0  0
   -2.5967   -5.5456   -0.2667 H   0  0
   -2.7862   -3.9691   -1.0129 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>
3.33755

> <HBA_5>
1

> <HBA_5_atom>
21

> <HBA_5_fit>
0.265255

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
0.652277

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
5

> <HYDROPHOBAromatic_2_fit>
0.767767

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
5

> <HYDROPHOBIC_3_fit>
0.746233

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
23

> <HYDROPHOBIC_4_fit>
0.906022

> <MapNumber>
1

> <MappedAtoms>
5,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
5,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
23,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
21,-1.714,-0.478,-1.133,1.7,HBA_5.11
21,-1.16,2.48,-1.34,2.3,HBA_5.21
14,3.104,1.058,-0.898,1.7,HBA_6.11
14,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Molecular_Formula>
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

$$$$
HALOPERIDOL
  SciTegic09262222253D

 49 51  0  0  0  0            999 V2000
    3.5319   -2.5429   -0.3448 C   0  0
    2.7184   -3.6436   -0.0348 C   0  0
    1.3396   -3.4600    0.1610 C   0  0
    0.7731   -2.1803    0.0386 C   0  0
    1.5832   -1.0647   -0.2684 C   0  0
    2.9684   -1.2627   -0.4603 C   0  0
    3.2535   -4.8576    0.0755 F   0  0
    1.0001    0.3254   -0.3905 C   0  0
   -0.4833    0.5615   -0.1683 C   0  0
    1.7163    1.2631   -0.6629 O   0  0
   -0.9092    2.0356   -0.3103 C   0  0
   -2.3773    2.2930    0.0721 C   0  0
   -3.3394    1.5710   -0.7766 N   0  0
   -4.6259    1.3555   -0.0902 C   0  0
   -5.7201    0.7646   -1.0022 C   0  0
   -5.1564    0.1167   -2.2892 C   0  0
   -4.4231    1.2677   -3.0393 C   0  0
   -3.4596    2.0949   -2.1507 C   0  0
   -6.2748   -0.2719   -3.0843 O   0  0
   -4.3086   -1.1122   -1.9902 C   0  0
   -3.0029   -1.2653   -2.5099 C   0  0
   -2.2388   -2.4062   -2.2164 C   0  0
   -2.7674   -3.4178   -1.3987 C   0  0
   -4.0623   -3.2830   -0.8735 C   0  0
   -4.8265   -2.1426   -1.1719 C   0  0
   -1.8334   -4.8084   -1.0427 Cl  0  0
    4.5937   -2.6770   -0.4953 H   0  0
    0.7146   -4.3051    0.4055 H   0  0
   -0.2915   -2.0690    0.1842 H   0  0
    3.6110   -0.4278   -0.6982 H   0  0
   -0.7526    0.2105    0.8303 H   0  0
   -1.0505   -0.0425   -0.8754 H   0  0
   -0.2832    2.6457    0.3438 H   0  0
   -0.7090    2.3883   -1.3226 H   0  0
   -2.5134    1.9937    1.1131 H   0  0
   -2.5925    3.3615    0.0326 H   0  0
   -4.9768    2.2982    0.3347 H   0  0
   -4.4553    0.6803    0.7489 H   0  0
   -6.3487    0.0813   -0.4305 H   0  0
   -6.3867    1.5823   -1.2860 H   0  0
   -5.1645    1.9673   -3.4307 H   0  0
   -3.9145    0.9101   -3.9351 H   0  0
   -2.4774    2.1143   -2.6214 H   0  0
   -3.7985    3.1305   -2.1055 H   0  0
   -5.9622   -0.5873   -3.9490 H   0  0
   -2.5511   -0.5151   -3.1404 H   0  0
   -1.2432   -2.4944   -2.6268 H   0  0
   -4.4832   -4.0500   -0.2407 H   0  0
   -5.8229   -2.0655   -0.7623 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>
35.2976

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

> <ConfNumber>
75

> <FitValue>
3.30742

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.563203

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
1

> <HYDROPHOBIC_3_fit>
0.979618

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
26

> <HYDROPHOBIC_4_fit>
0.975033

> <LogP>
3.23

> <MapNumber>
1

> <MappedAtoms>
13,-4.09,1.367,-0.832,1.7,PosIonizable_1.11
1,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
26,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
10,3.104,1.058,-0.898,1.7,HBA_6.11
10,4.22,3.86,-0.78,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

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

> <MappingID>
1

> <Molecular_Formula>
C21H23NO2FCl

> <Molecular_Weight>
375.873

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
13

> <PosIonizable_1_fit>
0.78957

> <RelativeEnergy>
6.41279

> <activityclass>
Antipsychotic

> <cas_rn>
52-86-8

> <nsc>
170973

$$$$
sulfonamide5HT2c_25
  SciTegic09262222253D

 60 63  0  0  0  0            999 V2000
    2.1904    0.0446    0.7205 C   0  0
    3.3275    0.6422    0.1112 C   0  0
    4.5614    0.9399    0.8921 C   0  0
    3.2454    0.9349   -1.2755 C   0  0
    2.1244    0.5665   -2.0326 C   0  0
    1.0444   -0.0792   -1.4128 C   0  0
    1.0630   -0.3100   -0.0310 C   0  0
   -0.2924   -0.6496   -2.3492 S   0  0
   -0.0578   -2.2592   -2.4743 N   0  0
   -0.5467   -3.1335   -1.5672 C   0  0
   -1.5343   -0.3726   -1.6455 O   0  0
    0.2795   -3.8270   -0.6114 C   0  0
   -0.3552   -4.7388    0.2813 C   0  0
   -1.7532   -4.9601    0.2534 C   0  0
   -2.5586   -4.2557   -0.6738 C   0  0
   -1.9518   -3.3534   -1.5755 C   0  0
   -0.2434   -0.0778   -3.6829 O   0  0
   -3.9717   -3.9993    1.8443 N   0  0
   -3.3720   -5.3004    2.2129 C   0  0
   -2.3944   -5.9252    1.1841 C   0  0
   -4.0309   -4.4823   -0.6751 C   0  0
   -4.7565   -3.9603    0.5887 C   0  0
   -4.7328   -3.4050    2.9475 C   0  0
    4.5844    0.8230    2.3043 C   0  0
    5.7523    1.0816    3.0381 C   0  0
    6.9288    1.4714    2.3791 C   0  0
    6.9319    1.6015    0.9814 C   0  0
    5.7657    1.3325    0.2494 C   0  0
    8.3596    1.7839    3.2681 Cl  0  0
    1.6388   -3.6592   -0.4994 N   0  0
    2.3015   -3.5799    0.8303 C   0  0
    2.5431   -3.5391   -1.6740 C   0  0
    2.1433   -0.1743    1.7750 H   0  0
    4.0358    1.4431   -1.8032 H   0  0
    2.1010    0.7759   -3.0924 H   0  0
    0.2139   -0.7672    0.4575 H   0  0
    0.5657   -2.5920   -3.1827 H   0  0
    0.2332   -5.2875    1.0074 H   0  0
   -2.5872   -2.8302   -2.2788 H   0  0
   -4.1612   -6.0196    2.4437 H   0  0
   -2.8160   -5.1628    3.1419 H   0  0
   -1.6426   -6.5042    1.7214 H   0  0
   -2.9217   -6.6706    0.5904 H   0  0
   -4.4885   -4.0233   -1.5535 H   0  0
   -4.2293   -5.5491   -0.7875 H   0  0
   -5.0451   -2.9253    0.4022 H   0  0
   -5.6937   -4.5080    0.7252 H   0  0
   -4.1598   -3.4455    3.8744 H   0  0
   -5.6732   -3.9396    3.0981 H   0  0
   -4.9510   -2.3572    2.7348 H   0  0
    3.7203    0.5359    2.8789 H   0  0
    5.7379    0.9761    4.1129 H   0  0
    7.8284    1.9043    0.4581 H   0  0
    5.8462    1.4396   -0.8214 H   0  0
    3.2172   -2.9900    0.7625 H   0  0
    2.5619   -4.5800    1.1800 H   0  0
    1.6526   -3.0974    1.5636 H   0  0
    3.5363   -3.9137   -1.4195 H   0  0
    2.6475   -2.4948   -1.9673 H   0  0
    2.1785   -4.1219   -2.5208 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>
3.11876

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.807418

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
27

> <HYDROPHOBAromatic_2_fit>
0.992034

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
31

> <HYDROPHOBIC_3_fit>
0.738162

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
14

> <HYDROPHOBIC_4_fit>
0.581144

> <MapNumber>
1

> <MappedAtoms>
27,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
31,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
14,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
11,-1.714,-0.478,-1.133,1.7,HBA_5.11
11,-1.16,2.48,-1.34,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

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

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.19951

> <pKi-5HT2c>
8.3

$$$$
Ametik hydrochloride
  SciTegic09262222253D

 56 57  0  0  0  0            999 V2000
    3.0875    0.7390   -1.1529 C   0  0
    4.3611    0.3286   -1.4889 N   0  0
    2.8989    1.8952   -0.8450 O   0  0
    1.9280   -0.2319   -1.1448 C   0  0
    5.5361    1.2171   -1.3195 C   0  0
    2.1201   -1.5984   -0.8636 C   0  0
    0.6253    0.2293   -1.3980 C   0  0
    6.0347    1.1075    0.0884 C   0  0
    1.0362   -2.5005   -0.8080 C   0  0
   -0.4801   -0.6373   -1.3671 C   0  0
    6.7764   -0.0259    0.4790 C   0  0
    5.7528    2.1117    1.0358 C   0  0
    1.2296   -3.7881   -0.5126 O   0  0
   -0.2851   -2.0192   -1.0604 C   0  0
   -1.6548   -0.0599   -1.6364 O   0  0
    7.1598   -0.1920    1.8182 C   0  0
    6.1416    1.9416    2.3776 C   0  0
    2.5145   -4.3340   -0.1742 C   0  0
   -1.3668   -2.7975   -1.0216 O   0  0
   -2.8988   -0.7663   -1.6783 C   0  0
    6.8118    0.7743    2.7920 C   0  0
   -1.3572   -4.1772   -0.6365 C   0  0
    7.0751    0.6313    4.0892 O   0  0
    7.4602   -0.6246    4.6661 C   0  0
    6.2805   -1.6235    4.6195 C   0  0
    6.6289   -2.9793    5.0614 N   0  0
    7.6013   -3.6620    4.1984 C   0  0
    6.9789   -3.0733    6.4833 C   0  0
    4.5299   -0.6042   -1.8078 H   0  0
    6.3202    0.9069   -2.0146 H   0  0
    5.2794    2.2469   -1.5834 H   0  0
    3.1241   -1.9555   -0.6783 H   0  0
    0.4612    1.2769   -1.6229 H   0  0
    7.0449   -0.7786   -0.2514 H   0  0
    5.2298    3.0097    0.7381 H   0  0
    7.7186   -1.0769    2.0814 H   0  0
    5.9129    2.7147    3.0982 H   0  0
    2.3989   -5.3968    0.0504 H   0  0
    3.2014   -4.2310   -1.0197 H   0  0
    2.9173   -3.8352    0.7120 H   0  0
   -2.8671   -1.5551   -2.4350 H   0  0
   -3.1348   -1.1759   -0.6929 H   0  0
   -3.6853   -0.0622   -1.9491 H   0  0
   -0.9754   -4.2861    0.3824 H   0  0
   -2.3834   -4.5421   -0.6564 H   0  0
   -0.7711   -4.7690   -1.3443 H   0  0
    7.7385   -0.4328    5.7026 H   0  0
    8.3626   -0.9951    4.1720 H   0  0
    5.8673   -1.6934    3.6135 H   0  0
    5.4640   -1.2444    5.2372 H   0  0
    7.2798   -3.6210    3.1530 H   0  0
    8.5851   -3.1988    4.2822 H   0  0
    7.6950   -4.7130    4.4817 H   0  0
    7.9172   -2.5582    6.6861 H   0  0
    7.0916   -4.1160    6.7785 H   0  0
    6.1928   -2.6311    7.0998 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>
48.2109

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

> <ConfNumber>
31

> <FitValue>
3.07619

> <HBA_5>
1

> <HBA_5_atom>
15

> <HBA_5_fit>
0.815754

> <HBA_6>
1

> <HBA_6_atom>
3

> <HBA_6_fit>
0.446358

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
12

> <HYDROPHOBAromatic_2_fit>
0.951256

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
26

> <HYDROPHOBIC_3_fit>
0.201225

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
.

> <HYDROPHOBIC_4_fit>
0.661595

> <MapNumber>
1

> <MappedAtoms>
12,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
26,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
15,-1.714,-0.478,-1.133,1.7,HBA_5.11
15,-1.16,2.48,-1.34,2.3,HBA_5.21
3,3.104,1.058,-0.898,1.7,HBA_6.11
3,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C21H28N2O5

> <Molecular_Weight>
388.469

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
5.92907

> <cas_rn>
554-92-7

> <nsc>
37882

$$$$
sulfonamide5HT2c_23
  SciTegic09262222253D

 56 59  0  0  0  0            999 V2000
   -0.1560   -1.9997    0.8098 C   0  0
   -0.6610   -2.4230   -0.4488 C   0  0
   -1.4990   -3.6447   -0.5705 C   0  0
   -0.3397   -1.6366   -1.5887 C   0  0
    0.4496   -0.4823   -1.4702 C   0  0
    0.9441   -0.0822   -0.2101 C   0  0
    0.6360   -0.8455    0.9306 C   0  0
    1.8892    1.3721   -0.1001 S   0  0
    2.7886    1.4209    1.2775 N   0  0
    4.0386    0.9016    1.4724 C   0  0
    0.9509    2.4838   -0.0242 O   0  0
    4.5945   -0.1559    0.6838 C   0  0
    5.9342   -0.5853    0.9152 C   0  0
    6.7251   -0.0010    1.9326 C   0  0
    6.1580    0.9939    2.7624 C   0  0
    4.8287    1.4371    2.5267 C   0  0
    2.7796    1.4738   -1.2488 O   0  0
    9.3541    1.6769    2.9720 N   0  0
    9.1395    0.7353    1.8457 C   0  0
    8.1447   -0.4140    2.1306 C   0  0
    6.9636    1.5732    3.8693 C   0  0
    8.1376    2.4332    3.3613 C   0  0
   10.4393    2.6045    2.6554 C   0  0
   -1.4594   -4.6644    0.4200 C   0  0
   -2.2398   -5.8242    0.2961 C   0  0
   -3.0772   -5.9941   -0.8199 C   0  0
   -3.1442   -4.9924   -1.8096 C   0  0
   -2.3635   -3.8286   -1.6804 C   0  0
   -4.0169   -7.4169   -0.9765 Cl  0  0
    3.8507   -0.7403   -0.2785 O   0  0
    3.7373   -2.1680   -0.3853 C   0  0
   -0.3667   -2.5419    1.7197 H   0  0
   -0.6837   -1.8970   -2.5847 H   0  0
    0.6781    0.1023   -2.3515 H   0  0
    0.9998   -0.5504    1.9059 H   0  0
    2.3334    1.8481    2.0680 H   0  0
    6.3620   -1.3711    0.3038 H   0  0
    4.4184    2.2083    3.1711 H   0  0
    8.8511    1.3008    0.9483 H   0  0
   10.1062    0.2798    1.6076 H   0  0
    8.3758   -1.2418    1.4595 H   0  0
    8.2861   -0.8200    3.1382 H   0  0
    7.3317    0.7770    4.5299 H   0  0
    6.3259    2.1926    4.5059 H   0  0
    8.4030    3.1115    4.1773 H   0  0
    7.8138    3.0829    2.5417 H   0  0
   10.1621    3.2539    1.8168 H   0  0
   11.3474    2.0578    2.3873 H   0  0
   10.6678    3.2352    3.5167 H   0  0
   -0.8290   -4.5899    1.2951 H   0  0
   -2.1827   -6.5800    1.0717 H   0  0
   -3.7917   -5.0979   -2.6750 H   0  0
   -2.4605   -3.0906   -2.4679 H   0  0
    4.7238   -2.6417   -0.4738 H   0  0
    3.2177   -2.5528    0.5039 H   0  0
    3.1443   -2.4052   -1.2722 H   0  0
  1  2  2  0
  1  7  1  0
  1 32  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 33  1  0
  5  6  1  0
  5 34  1  0
  6  7  2  0
  6  8  1  0
  7 35  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 36  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 30  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 38  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 18  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 52  1  0
 28 53  1  0
 30 31  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
M  END
> <Name>
sulfonamide5HT2c_23

> <AbsoluteEnergy>
63.6469

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

> <ConfNumber>
19

> <FitValue>
3.05788

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
0.863431

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
15

> <HYDROPHOBAromatic_2_fit>
0.67965

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
31

> <HYDROPHOBIC_3_fit>
0.570552

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
31

> <HYDROPHOBIC_4_fit>
0.944252

> <MapNumber>
1

> <MappedAtoms>
15,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
31,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
31,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
17,3.104,1.058,-0.898,1.7,HBA_6.11
17,4.22,3.86,-0.78,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBAromatic_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>
6.41725

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_20
  SciTegic09262222253D

 61 64  0  0  0  0            999 V2000
    3.8725    0.2987   -1.0846 C   0  0
    3.7408    1.1296    0.0588 C   0  0
    4.9363    1.4661    0.8468 C   0  0
    2.4549    1.5915    0.4292 C   0  0
    1.3126    1.1131   -0.2443 C   0  0
    1.4508    0.1897   -1.3067 C   0  0
    2.7349   -0.1597   -1.7636 C   0  0
    0.0547   -0.5501   -2.0339 S   0  0
    0.3601   -2.1598   -1.9506 N   0  0
   -0.4841   -3.1003   -1.4712 C   0  0
   -0.0302   -0.1694   -3.4375 O   0  0
   -0.0295   -4.1463   -0.5981 C   0  0
   -0.9612   -5.1413   -0.1868 C   0  0
   -2.3275   -5.0945   -0.5623 C   0  0
   -2.7818   -4.0438   -1.4043 C   0  0
   -1.8554   -3.0632   -1.8497 C   0  0
   -1.1405   -0.2296   -1.2605 O   0  0
   -5.0565   -6.3094   -1.7721 N   0  0
   -3.9301   -7.0083   -1.1394 C   0  0
   -3.2639   -6.1369   -0.0527 C   0  0
   -4.2090   -3.9520   -1.8194 C   0  0
   -4.7245   -5.1592   -2.6331 C   0  0
   -5.9373   -7.2720   -2.4713 C   0  0
    5.2057    2.7783    1.3214 C   0  0
    6.3640    3.0411    2.0777 C   0  0
    7.2683    1.9962    2.3706 C   0  0
    7.0014    0.6929    1.9110 C   0  0
    5.8486    0.4264    1.1569 C   0  0
    8.6836    2.3150    3.2858 Cl  0  0
    1.3807   -4.2457   -0.0668 C   0  0
    1.7857   -3.0368    0.8124 C   0  0
    2.4640   -4.5687   -1.1285 C   0  0
    4.8509   -0.0031   -1.4453 H   0  0
    2.3327    2.2987    1.2420 H   0  0
    0.3310    1.4515    0.0575 H   0  0
    2.8546   -0.7932   -2.6325 H   0  0
    1.2428   -2.4643   -2.3075 H   0  0
   -0.6268   -5.9540    0.4434 H   0  0
   -2.2083   -2.2713   -2.4961 H   0  0
   -3.2110   -7.3428   -1.8875 H   0  0
   -4.3145   -7.9098   -0.6542 H   0  0
   -4.0271   -5.6635    0.5692 H   0  0
   -2.7316   -6.8019    0.6259 H   0  0
   -4.8314   -3.8000   -0.9354 H   0  0
   -4.3590   -3.0549   -2.4236 H   0  0
   -5.6327   -4.8397   -3.1438 H   0  0
   -4.0218   -5.4624   -3.4115 H   0  0
   -6.8347   -6.7696   -2.8439 H   0  0
   -5.4042   -7.7206   -3.3169 H   0  0
   -6.2620   -8.0659   -1.7909 H   0  0
    4.5228    3.5942    1.1051 H   0  0
    6.5535    4.0486    2.4269 H   0  0
    7.6814   -0.1197    2.1328 H   0  0
    5.6740   -0.5904    0.8196 H   0  0
    1.4158   -5.1043    0.6140 H   0  0
    1.8996   -2.1184    0.2343 H   0  0
    1.0457   -2.8418    1.5967 H   0  0
    2.7434   -3.2160    1.2985 H   0  0
    3.3627   -4.9595   -0.6456 H   0  0
    2.7910   -3.6886   -1.6893 H   0  0
    2.1269   -5.3295   -1.8410 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>
2.9632

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.842064

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
28

> <HYDROPHOBAromatic_2_fit>
0.871017

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
31

> <HYDROPHOBIC_3_fit>
0.382818

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
14

> <HYDROPHOBIC_4_fit>
0.867301

> <MapNumber>
1

> <MappedAtoms>
28,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
31,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
14,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
17,-1.714,-0.478,-1.133,1.7,HBA_5.11
17,-1.16,2.48,-1.34,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

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

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
8.8533

> <pKi-5HT2c>
7.8

$$$$
THIORIDAZINE
  SciTegic09262222253D

 51 54  0  0  1  0            999 V2000
   -2.5573   -6.0369   -0.8108 C   0  0
   -3.2103   -4.8285   -1.1403 C   0  0
   -2.4664   -3.6326   -1.3019 C   0  0
   -1.1593   -6.0489   -0.6302 C   0  0
   -0.4514   -4.8392   -0.7897 C   0  0
   -1.0423   -3.5926   -1.1485 C   0  0
   -0.3522   -2.4021   -1.3592 N   0  0
    1.1991   -4.9282   -0.5207 S   0  0
    1.8087   -3.3681   -0.5332 C   0  0
    0.9642   -2.2832   -0.9220 C   0  0
    1.5782   -0.9901   -0.8471 C   0  0
    2.9270   -0.8524   -0.4445 C   0  0
    3.7388   -1.9552   -0.0933 C   0  0
    3.1607   -3.2415   -0.1387 C   0  0
   -1.0259   -1.2505   -2.0681 C   0  0
    3.5443    0.7343   -0.4013 S   0  0
    5.2215    0.6642    0.1210 C   0  0
   -1.7630   -0.3014   -1.0952 C   0  0
   -2.6415    0.7585   -1.8034 C   0  0  3  0  0  0
   -3.3273    1.6429   -0.8232 N   0  0
   -4.1499    2.6854   -1.4662 C   0  0
   -3.3215    3.5606   -2.4146 C   0  0
   -2.6164    2.7060   -3.4653 C   0  0
   -1.7990    1.6046   -2.7865 C   0  0
   -4.1246    0.9156    0.1760 C   0  0
   -3.1264   -6.9478   -0.6959 H   0  0
   -4.2826   -4.8165   -1.2704 H   0  0
   -3.0389   -2.7516   -1.5494 H   0  0
   -0.6470   -6.9647   -0.3734 H   0  0
    1.0468   -0.0833   -1.0921 H   0  0
    4.7701   -1.8501    0.2055 H   0  0
    3.7438   -4.1115    0.1265 H   0  0
   -1.7184   -1.6233   -2.8240 H   0  0
   -0.2971   -0.7023   -2.6647 H   0  0
    5.2931    0.1966    1.1030 H   0  0
    5.6479    1.6661    0.1699 H   0  0
    5.8090    0.0599   -0.5706 H   0  0
   -1.0494    0.1992   -0.4408 H   0  0
   -2.3872   -0.9069   -0.4396 H   0  0
   -3.4047    0.2309   -2.3782 H   0  0
   -4.9718    2.2163   -2.0102 H   0  0
   -4.5972    3.3234   -0.7026 H   0  0
   -2.5813    4.1231   -1.8436 H   0  0
   -3.9637    4.2954   -2.9008 H   0  0
   -1.9725    3.3261   -4.0897 H   0  0
   -3.3576    2.2561   -4.1271 H   0  0
   -1.3695    0.9727   -3.5627 H   0  0
   -0.9598    2.0552   -2.2552 H   0  0
   -4.7957    0.2053   -0.3085 H   0  0
   -4.7227    1.6056    0.7728 H   0  0
   -3.4762    0.3814    0.8692 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>
60.3038

> <Canonical_Smiles>
CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1

> <ConfNumber>
4

> <FitValue>
2.94458

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
16

> <HBA_6_fit>
0.403481

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
14

> <HYDROPHOBIC_3_fit>
0.853655

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
2

> <HYDROPHOBIC_4_fit>
0.915082

> <LogP>
5.9

> <MapNumber>
1

> <MappedAtoms>
20,-4.09,1.367,-0.832,1.7,PosIonizable_1.11
14,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
2,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
16,3.104,1.058,-0.898,1.7,HBA_6.11
16,4.22,3.86,-0.78,2.3,HBA_6.21

> <MappedFeatures>
PosIonizable_1,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

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

> <MappingID>
1

> <Molecular_Formula>
C21H26N2S2

> <Molecular_Weight>
370.585

> <Pharmprint>
'101101'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
20

> <PosIonizable_1_fit>
0.772365

> <RelativeEnergy>
0.956386

> <activityclass>
Antipsychotic

> <cas_rn>
50-52-2

$$$$
sulfonamide5HT2c_22
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
    3.0126    0.6027    0.8581 C   0  0
    4.0678    1.3676    0.2987 C   0  0
    5.2821    1.6890    1.0932 C   0  0
    3.9308    1.7954   -1.0461 C   0  0
    2.8236    1.4032   -1.8214 C   0  0
    1.8300    0.5753   -1.2658 C   0  0
    1.9120    0.2071    0.0841 C   0  0
    0.5187   -0.0446   -2.2208 S   0  0
    0.8352   -1.6406   -2.3802 N   0  0
    0.2199   -2.6291   -1.6869 C   0  0
   -0.7366    0.1538   -1.5153 O   0  0
    0.9497   -3.5076   -0.8262 C   0  0
    0.2821   -4.5734   -0.1733 C   0  0
   -1.1122   -4.7714   -0.3388 C   0  0
   -1.8511   -3.8822   -1.1569 C   0  0
   -1.1844   -2.8156   -1.8163 C   0  0
    0.5410    0.5534   -3.5441 O   0  0
   -3.6727   -6.6227   -1.2445 N   0  0
   -2.3548   -6.9496   -0.6594 C   0  0
   -1.7986   -5.9046    0.3324 C   0  0
   -3.3134   -4.0855   -1.3225 C   0  0
   -3.6688   -5.3919   -2.0695 C   0  0
   -4.1898   -7.7544   -2.0237 C   0  0
    6.1132    2.7999    0.7884 C   0  0
    7.2817    3.0543    1.5302 C   0  0
    7.6371    2.2094    2.5937 C   0  0
    6.8153    1.1231    2.9286 C   0  0
    5.6544    0.8663    2.1852 C   0  0
    9.0741    2.4926    3.4815 Cl  0  0
    2.6444   -3.3161   -0.5297 Cl  0  0
    3.0209    0.2943    1.8938 H   0  0
    4.6744    2.4220   -1.5171 H   0  0
    2.7458    1.7327   -2.8468 H   0  0
    1.1281   -0.3885    0.5305 H   0  0
    1.6117   -1.8924   -2.9617 H   0  0
    0.8376   -5.2482    0.4627 H   0  0
   -1.7639   -2.1420   -2.4343 H   0  0
   -1.6354   -7.1539   -1.4566 H   0  0
   -2.4558   -7.8868   -0.1107 H   0  0
   -1.1000   -6.4086    1.0022 H   0  0
   -2.5917   -5.5291    0.9809 H   0  0
   -3.7333   -3.2481   -1.8840 H   0  0
   -3.8093   -4.0515   -0.3514 H   0  0
   -3.0173   -5.5308   -2.9359 H   0  0
   -4.6715   -5.2591   -2.4773 H   0  0
   -3.5381   -7.9690   -2.8717 H   0  0
   -5.1903   -7.5337   -2.3974 H   0  0
   -4.2555   -8.6466   -1.3989 H   0  0
    5.8733    3.4777   -0.0177 H   0  0
    7.8982    3.9036    1.2696 H   0  0
    7.0668    0.4732    3.7548 H   0  0
    5.0671    0.0097    2.4813 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>
2.85927

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.676961

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
28

> <HYDROPHOBAromatic_2_fit>
0.652337

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
30

> <HYDROPHOBIC_3_fit>
0.875637

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
15

> <HYDROPHOBIC_4_fit>
0.654337

> <MapNumber>
1

> <MappedAtoms>
28,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
30,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
15,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
11,-1.714,-0.478,-1.133,1.7,HBA_5.11
11,-1.16,2.48,-1.34,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

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

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.58096

> <pKi-5HT2c>
7.4

$$$$
sulfonamide5HT2c_19
  SciTegic09262222253D

 55 58  0  0  0  0            999 V2000
    2.7087    0.6784    0.8033 C   0  0
    3.9485    1.1623    0.3146 C   0  0
    5.0736    1.4625    1.2388 C   0  0
    4.0843    1.3385   -1.0845 C   0  0
    3.0499    0.9782   -1.9628 C   0  0
    1.8505    0.4503   -1.4600 C   0  0
    1.6704    0.3243   -0.0740 C   0  0
    0.6192   -0.0959   -2.5511 S   0  0
    1.0135   -1.6460   -2.8707 N   0  0
    0.4905   -2.6876   -2.1915 C   0  0
    0.6920    0.6530   -3.7930 O   0  0
    1.2918   -3.4894   -1.3234 C   0  0
    0.7010   -4.5847   -0.6428 C   0  0
   -0.6731   -4.8963   -0.8061 C   0  0
   -1.4739   -4.0944   -1.6599 C   0  0
   -0.8870   -2.9979   -2.3400 C   0  0
   -0.6840   -0.0291   -1.9088 O   0  0
   -3.6795   -5.4127    0.3560 N   0  0
   -2.3444   -5.6513    0.9403 C   0  0
   -1.2682   -6.0529   -0.0897 C   0  0
   -2.9168   -4.4030   -1.8459 C   0  0
   -3.7589   -4.2581   -0.5598 C   0  0
   -4.6953   -5.3141    1.4120 C   0  0
    6.4154    1.4727    0.7775 C   0  0
    7.4842    1.6988    1.6595 C   0  0
    7.2356    1.9187    3.0230 C   0  0
    5.9143    1.9511    3.4949 C   0  0
    4.8462    1.7308    2.6107 C   0  0
    8.5406    2.1422    4.1064 Cl  0  0
    2.7347   -3.1993   -1.0981 C   0  0
    2.5192    0.5541    1.8592 H   0  0
    4.9813    1.7478   -1.5213 H   0  0
    3.1837    1.1041   -3.0263 H   0  0
    0.7373   -0.0526    0.3184 H   0  0
    1.7633   -1.8206   -3.5109 H   0  0
    1.3072   -5.1897    0.0143 H   0  0
   -1.5077   -2.3928   -2.9883 H   0  0
   -2.4287   -6.4736    1.6509 H   0  0
   -2.0316   -4.7823    1.5239 H   0  0
   -1.6738   -6.7627   -0.8120 H   0  0
   -0.4840   -6.5993    0.4385 H   0  0
   -3.3360   -3.7316   -2.5981 H   0  0
   -3.0273   -5.4029   -2.2680 H   0  0
   -3.5130   -3.3383   -0.0250 H   0  0
   -4.7997   -4.1481   -0.8712 H   0  0
   -4.5033   -4.4520    2.0519 H   0  0
   -4.6894   -6.2114    2.0322 H   0  0
   -5.6918   -5.2138    0.9779 H   0  0
    6.6647    1.2986   -0.2588 H   0  0
    8.4955    1.6961    1.2761 H   0  0
    5.7050    2.1435    4.5374 H   0  0
    3.8474    1.7737    3.0209 H   0  0
    2.8459   -2.3774   -0.3910 H   0  0
    3.2664   -4.0626   -0.6940 H   0  0
    3.2415   -2.9233   -2.0230 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>
2.84552

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.628884

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0.7714

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
30

> <HYDROPHOBIC_3_fit>
0.686077

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
5

> <HYDROPHOBIC_4_fit>
0.759163

> <MapNumber>
1

> <MappedAtoms>
30,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
5,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
17,-1.714,-0.478,-1.133,1.7,HBA_5.11
17,-1.16,2.48,-1.34,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

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

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.32846

> <pKi-5HT2c>
7.1

$$$$
Raloxifene Hydorchloride
  SciTegic09262222253D

 61 65  0  0  0  0            999 V2000
    3.5636   -1.0092    0.0680 C   0  0
    4.7649   -0.9592    0.8376 C   0  0
    3.3186   -2.3579   -0.1929 C   0  0
    2.7618    0.1852   -0.3591 C   0  0
    5.4394    0.2664    1.3483 C   0  0
    5.5409   -2.4698    1.2522 S   0  0
    4.2667   -3.1886    0.3866 C   0  0
    2.2600   -2.8883   -0.9786 C   0  0
    1.2544    0.2266   -0.4537 C   0  0
    3.3758    1.1922   -0.6333 O   0  0
    6.7989    0.4909    1.0531 C   0  0
    4.7350    1.2055    2.1277 C   0  0
    4.1597   -4.5924    0.2399 C   0  0
    2.1548   -4.2908   -1.1333 C   0  0
    0.4484   -0.5842    0.3702 C   0  0
    0.6303    1.1025   -1.3645 C   0  0
    7.4441    1.6445    1.5302 C   0  0
    5.3831    2.3576    2.6023 C   0  0
    3.0966   -5.1484   -0.5168 C   0  0
   -0.9509   -0.5242    0.2820 C   0  0
   -0.7698    1.1597   -1.4519 C   0  0
    6.7418    2.5836    2.3055 C   0  0
    2.9695   -6.4778   -0.6647 O   0  0
   -1.5788    0.3476   -0.6356 C   0  0
    7.3659    3.6633    2.7428 O   0  0
   -2.8976    0.4628   -0.7735 O   0  0
   -3.8431   -0.4564   -0.2058 C   0  0
   -4.0267   -1.6963   -1.1036 C   0  0
   -2.8982   -2.6374   -1.0345 N   0  0
   -2.9315   -3.4702    0.1825 C   0  0
   -2.7786   -3.4519   -2.2566 C   0  0
   -1.6701   -4.3421    0.2917 C   0  0
   -1.5204   -4.3316   -2.2164 C   0  0
   -1.4877   -5.2064   -0.9589 C   0  0
    1.5335   -2.2598   -1.4688 H   0  0
    7.3592   -0.2171    0.4600 H   0  0
    3.6914    1.0514    2.3677 H   0  0
    4.8889   -5.2403    0.7046 H   0  0
    1.3555   -4.7089   -1.7256 H   0  0
    0.8954   -1.2616    1.0841 H   0  0
    1.2235    1.7383   -2.0055 H   0  0
    8.4868    1.8084    1.2987 H   0  0
    4.8338    3.0726    3.1970 H   0  0
   -1.5236   -1.1594    0.9366 H   0  0
   -1.2296    1.8377   -2.1567 H   0  0
    3.5925   -7.0983   -0.2612 H   0  0
    6.9214    4.3342    3.2789 H   0  0
   -4.7969    0.0703   -0.1757 H   0  0
   -3.6077   -0.6827    0.8337 H   0  0
   -4.1629   -1.3522   -2.1308 H   0  0
   -4.9474   -2.2164   -0.8372 H   0  0
   -3.0134   -2.8398    1.0675 H   0  0
   -3.8210   -4.1018    0.1662 H   0  0
   -2.7276   -2.7980   -3.1279 H   0  0
   -3.6699   -4.0708   -2.3714 H   0  0
   -1.7306   -4.9752    1.1769 H   0  0
   -0.7945   -3.7052    0.4258 H   0  0
   -1.4724   -4.9569   -3.1082 H   0  0
   -0.6382   -3.6912   -2.2404 H   0  0
   -2.2893   -5.9445   -1.0106 H   0  0
   -0.5546   -5.7652   -0.9028 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>
144.297

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

> <ConfNumber>
81

> <FitValue>
2.82052

> <HBA_5>
1

> <HBA_5_atom>
26

> <HBA_5_fit>
-0.263727

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
0.89902

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
6

> <HYDROPHOBAromatic_2_fit>
0.896675

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
9

> <HYDROPHOBIC_3_fit>
0.365877

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
26

> <HYDROPHOBIC_4_fit>
0.92268

> <MapNumber>
1

> <MappedAtoms>
6,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
9,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
26,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
26,-1.714,-0.478,-1.133,1.7,HBA_5.11
26,-1.16,2.48,-1.34,2.3,HBA_5.21
10,3.104,1.058,-0.898,1.7,HBA_6.11
10,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C28H28NO4SCl

> <Molecular_Weight>
510.058

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.19831

> <activityclass>
EstrogenAntagonist

> <cas_rn>
82640-04-8

$$$$
sulfonamide5HT2c_21
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
    3.3559    1.5409   -1.1130 C   0  0
    3.4546    1.1449    0.2441 C   0  0
    4.7334    1.2633    0.9847 C   0  0
    2.3058    0.5973    0.8642 C   0  0
    1.1703    0.2735    0.1087 C   0  0
    1.1727    0.4901   -1.2784 C   0  0
    2.2191    1.2154   -1.8721 C   0  0
   -0.0726   -0.2311   -2.2480 S   0  0
    0.2522   -1.8382   -2.4334 N   0  0
    1.1225   -2.5475   -1.6636 C   0  0
   -0.0939    0.3779   -3.5676 O   0  0
    0.7013   -3.6308   -0.8294 C   0  0
    1.6380   -4.2767    0.0177 C   0  0
    2.9941   -3.8660    0.0603 C   0  0
    3.4331   -2.8279   -0.7969 C   0  0
    2.5046   -2.2078   -1.6716 C   0  0
   -1.3393   -0.1199   -1.5453 O   0  0
    6.2155   -4.4237   -0.1256 N   0  0
    5.0906   -5.2776    0.3047 C   0  0
    3.9449   -4.5145    1.0006 C   0  0
    4.8512   -2.3849   -0.7728 C   0  0
    5.8577   -3.4738   -1.1986 C   0  0
    7.3616   -5.2480   -0.5277 C   0  0
    5.0337    0.3529    2.0274 C   0  0
    6.2727    0.3859    2.6828 C   0  0
    7.2311    1.3474    2.3241 C   0  0
    6.9351    2.2878    1.3222 C   0  0
    5.6949    2.2501    0.6622 C   0  0
    8.7539    1.3588    3.1056 Cl  0  0
   -1.0872   -4.2537   -0.7834 Br  0  0
    4.1536    2.0770   -1.6055 H   0  0
    2.2801    0.3995    1.9263 H   0  0
    0.3081   -0.1635    0.5897 H   0  0
    2.1654    1.5022   -2.9114 H   0  0
   -0.3059   -2.3401   -3.0955 H   0  0
    1.3221   -5.0942    0.6502 H   0  0
    2.8689   -1.4507   -2.3514 H   0  0
    4.7211   -5.8640   -0.5405 H   0  0
    5.4709   -6.0036    1.0252 H   0  0
    3.4055   -5.2192    1.6357 H   0  0
    4.3471   -3.7668    1.6864 H   0  0
    4.9770   -1.5281   -1.4381 H   0  0
    5.0984   -2.0074    0.2206 H   0  0
    5.5043   -4.0183   -2.0770 H   0  0
    6.7667   -2.9597   -1.5148 H   0  0
    7.1105   -5.8636   -1.3922 H   0  0
    8.2132   -4.6170   -0.7841 H   0  0
    7.6660   -5.9008    0.2909 H   0  0
    4.3275   -0.4029    2.3393 H   0  0
    6.4776   -0.3345    3.4613 H   0  0
    7.6558    3.0461    1.0495 H   0  0
    5.5027    2.9929   -0.0989 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>
65.7383

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

> <ConfNumber>
34

> <FitValue>
2.6005

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.741514

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
19

> <HYDROPHOBAromatic_2_fit>
0.969696

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
4

> <HYDROPHOBIC_3_fit>
0.33469

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
5

> <HYDROPHOBIC_4_fit>
0.554603

> <MapNumber>
1

> <MappedAtoms>
19,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
4,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
5,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
17,-1.714,-0.478,-1.133,1.7,HBA_5.11
17,-1.16,2.48,-1.34,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

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

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.53349

> <pKi-5HT2c>
6.9

$$$$
Nitromifene
  SciTegic09262222253D

 61 64  0  0  0  0            999 V2000
   -0.8458   -2.1440   -1.4364 C   0  0
    0.3304   -1.5368   -1.0702 C   0  0
   -1.9442   -1.3629   -2.1279 C   0  0
   -1.1305   -3.6153   -1.1794 C   0  0
    1.5649   -2.3735   -0.7674 C   0  0
    0.4358   -0.1820   -0.9624 N   0  3
   -1.6421   -0.5278   -3.2228 C   0  0
   -3.2779   -1.4554   -1.6839 C   0  0
   -1.6875   -4.4252   -2.1902 C   0  0
   -0.8495   -4.1913    0.0768 C   0  0
    2.3354   -2.0908    0.3791 C   0  0
    1.9599   -3.4290   -1.6177 C   0  0
   -0.5582    0.4612   -0.6903 O   0  0
    1.5536    0.3178   -1.1242 O   0  5
   -2.6482    0.2419   -3.8277 C   0  0
   -4.2807   -0.6830   -2.2884 C   0  0
   -1.9491   -5.7839   -1.9520 C   0  0
   -1.1095   -5.5511    0.3108 C   0  0
    3.4765   -2.8557    0.6767 C   0  0
    3.0993   -4.1953   -1.3182 C   0  0
   -3.9672    0.2004   -3.3437 C   0  0
   -1.6609   -6.3630   -0.6950 C   0  0
    3.8572   -3.9090   -0.1706 C   0  0
   -4.8666    1.0069   -3.8962 O   0  0
   -1.8824   -7.6427   -0.4095 O   0  0
   -5.8904    1.6508   -3.1197 C   0  0
   -2.4363   -8.5528   -1.3641 C   0  0
   -5.2997    2.8045   -2.2803 C   0  0
   -4.4022    2.3310   -1.2183 N   0  0
   -3.4343    3.2939   -0.7177 C   0  0
   -5.0334    1.7814   -0.0313 C   0  0
   -2.9702    2.7710    0.6445 C   0  0
   -3.8761    1.5695    0.9349 C   0  0
   -0.6320   -0.4697   -3.6009 H   0  0
   -3.5416   -2.1168   -0.8712 H   0  0
   -1.9166   -4.0093   -3.1607 H   0  0
   -0.4320   -3.5927    0.8736 H   0  0
    2.0531   -1.2829    1.0386 H   0  0
    1.3925   -3.6588   -2.5076 H   0  0
   -2.4027    0.8773   -4.6662 H   0  0
   -5.2918   -0.7792   -1.9257 H   0  0
   -2.3755   -6.3728   -2.7504 H   0  0
   -0.8825   -5.9752    1.2789 H   0  0
    4.0597   -2.6330    1.5575 H   0  0
    3.3922   -5.0038   -1.9715 H   0  0
    4.7324   -4.4983    0.0592 H   0  0
   -6.6057    2.0688   -3.8275 H   0  0
   -6.4470    0.9301   -2.5208 H   0  0
   -3.4316   -8.2234   -1.6680 H   0  0
   -2.5212   -9.5364   -0.9017 H   0  0
   -1.7829   -8.6317   -2.2342 H   0  0
   -4.7500    3.4728   -2.9453 H   0  0
   -6.1014    3.3987   -1.8386 H   0  0
   -2.6183    3.4010   -1.4185 H   0  0
   -3.9056    4.2601   -0.6024 H   0  0
   -5.5599    0.8654   -0.2539 H   0  0
   -5.7425    2.4907    0.3716 H   0  0
   -3.0847    3.5340    1.4001 H   0  0
   -1.9306    2.4777    0.6286 H   0  0
   -4.1963    1.5254    1.9659 H   0  0
   -3.3599    0.6477    0.7034 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>
80.2356

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

> <ConfNumber>
22

> <FitValue>
2.47868

> <HBA_5>
1

> <HBA_5_atom>
13

> <HBA_5_fit>
0.349601

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
-0.0490785

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
19

> <HYDROPHOBIC_3_fit>
0.854138

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
9

> <HYDROPHOBIC_4_fit>
0.730932

> <MapNumber>
1

> <MappedAtoms>
29,-4.09,1.367,-0.832,1.7,PosIonizable_1.11
19,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
9,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
13,-1.714,-0.478,-1.133,1.7,HBA_5.11
13,-1.16,2.48,-1.34,2.3,HBA_5.21
14,3.104,1.058,-0.898,1.7,HBA_6.11
14,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C27H28N2O4

> <Molecular_Weight>
444.535

> <Pharmprint>
'101111'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
29

> <PosIonizable_1_fit>
0.593085

> <RelativeEnergy>
2.63688

> <activityclass>
EstrogenAntagonist

> <cas_rn>
10448-84-7

$$$$
sulfonamide5HT2c_10
  SciTegic09262222253D

 51 53  0  0  0  0            999 V2000
   -0.3465   -1.4050   -1.6163 C   0  0
   -0.6964   -2.2204   -0.5181 C   0  0
   -1.4371   -3.4976   -0.7287 C   0  0
   -0.5207   -4.7202   -0.5160 C   0  0
   -0.3113   -1.8471    0.7852 C   0  0
    0.5527   -0.7615    0.9746 C   0  0
    1.0283   -0.0412   -0.1383 C   0  0
    0.5198   -0.3124   -1.4303 C   0  0
    0.8023   -4.7258   -1.3230 C   0  0
    1.9964   -4.0523   -0.6221 C   0  0
    2.2905    1.1212    0.1222 S   0  0
    3.6157    0.2172    0.4850 N   0  0
    4.7153    0.6453    1.1501 C   0  0
    1.9380    1.9429    1.2683 O   0  0
    4.9986    2.0259    1.3082 C   0  0
    6.1654    2.4477    1.9891 C   0  0
    7.0748    1.5005    2.5332 C   0  0
    6.7953    0.1116    2.4048 C   0  0
    5.6226   -0.3022    1.7105 C   0  0
    2.5452    1.8791   -1.0945 O   0  0
    8.7865    0.2227    4.9819 N   0  0
    8.3378    1.5998    4.7298 C   0  0
    8.3067    1.9618    3.2284 C   0  0
    7.7190   -0.8998    2.9926 C   0  0
    7.8486   -0.8156    4.5311 C   0  0
   -0.7213   -1.6207   -2.6098 H   0  0
   -2.2814   -3.5478   -0.0390 H   0  0
   -1.8686   -3.5270   -1.7301 H   0  0
   -0.2978   -4.8459    0.5434 H   0  0
   -1.0916   -5.6054   -0.7924 H   0  0
   -0.6597   -2.4016    1.6456 H   0  0
    0.8692   -0.4875    1.9743 H   0  0
    0.8081    0.3005   -2.2742 H   0  0
    1.0868   -5.7595   -1.5013 H   0  0
    0.6384   -4.2923   -2.3148 H   0  0
    1.8982   -2.9685   -0.6021 H   0  0
    2.1010   -4.3988    0.4124 H   0  0
    2.9225   -4.2674   -1.1553 H   0  0
    3.6379   -0.7161    0.1141 H   0  0
    4.3336    2.7819    0.9092 H   0  0
    6.3573    3.5053    2.0889 H   0  0
    5.4205   -1.3633    1.6136 H   0  0
    8.9160    0.1117    5.9983 H   0  0
    7.3672    1.7748    5.1996 H   0  0
    9.0345    2.2697    5.2302 H   0  0
    8.4029    3.0471    3.1277 H   0  0
    9.1886    1.5505    2.7232 H   0  0
    7.3722   -1.8989    2.7320 H   0  0
    8.7058   -0.8228    2.5271 H   0  0
    6.8714   -0.6591    5.0009 H   0  0
    8.2100   -1.7785    4.9023 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>
39.5941

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

> <ConfNumber>
36

> <FitValue>
2.31525

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
20

> <HBA_6_fit>
0.783444

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
19

> <HYDROPHOBAromatic_2_fit>
0.964337

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
20

> <HYDROPHOBIC_3_fit>
0.181991

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
20

> <HYDROPHOBIC_4_fit>
0.385483

> <MapNumber>
1

> <MappedAtoms>
19,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
20,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
20,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
20,3.104,1.058,-0.898,1.7,HBA_6.11
20,4.22,3.86,-0.78,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBAromatic_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>
7.45316

> <pKi-5HT2c>
7.3

$$$$
sulfonamide5HT2c_08
  SciTegic09262222253D

 48 50  0  0  0  0            999 V2000
   -0.2449   -2.6069   -3.8656 C   0  0
   -1.6258   -2.8171   -3.6782 C   0  0
   -2.3397   -3.8699   -4.4693 C   0  0
   -3.1569   -4.8656   -3.6141 C   0  0
   -2.3234   -2.0324   -2.7375 C   0  0
   -1.6329   -1.1147   -1.9295 C   0  0
   -0.2425   -0.9587   -2.0732 C   0  0
    0.4416   -1.6745   -3.0730 C   0  0
   -2.3524   -5.6866   -2.5863 C   0  0
   -2.2243   -5.0283   -1.2039 C   0  0
    0.6394    0.0734   -0.9922 S   0  0
    1.3866   -0.7918    0.1907 N   0  0
    1.9713   -2.0052    0.0426 C   0  0
    1.6772    0.7594   -1.7438 O   0  0
    3.3490   -2.1560    0.3639 C   0  0
    4.0166   -3.3843    0.1526 C   0  0
    3.3161   -4.4910   -0.3867 C   0  0
    1.9273   -4.3712   -0.6642 C   0  0
    1.2616   -3.1464   -0.4225 C   0  0
   -0.2843    0.9871   -0.3404 O   0  0
    1.1556   -5.5172   -1.2083 C   0  0
    1.9808   -6.5496   -1.8344 N   0  0
    3.0842   -6.9564   -0.9578 C   0  0
    4.0268   -5.7648   -0.6759 C   0  0
    0.2962   -3.1656   -4.6150 H   0  0
   -1.6301   -4.4345   -5.0774 H   0  0
   -3.0067   -3.3733   -5.1766 H   0  0
   -3.9892   -4.3615   -3.1201 H   0  0
   -3.6259   -5.5656   -4.3059 H   0  0
   -3.3931   -2.1384   -2.6239 H   0  0
   -2.1744   -0.5367   -1.1952 H   0  0
    1.4988   -1.5160   -3.2253 H   0  0
   -1.3703   -5.9414   -2.9886 H   0  0
   -2.8652   -6.6381   -2.4423 H   0  0
   -3.1997   -4.7342   -0.8160 H   0  0
   -1.7819   -5.7221   -0.4883 H   0  0
   -1.5919   -4.1470   -1.2317 H   0  0
    1.5490   -0.3114    1.0542 H   0  0
    3.9108   -1.3262    0.7702 H   0  0
    5.0655   -3.4728    0.3983 H   0  0
    0.1998   -3.0944   -0.6003 H   0  0
    0.5723   -5.9617   -0.4008 H   0  0
    0.4492   -5.1531   -1.9540 H   0  0
    1.3917   -7.3690   -2.0437 H   0  0
    2.6771   -7.3475   -0.0243 H   0  0
    3.6379   -7.7707   -1.4245 H   0  0
    4.6905   -6.0167    0.1529 H   0  0
    4.6647   -5.6004   -1.5461 H   0  0
  1  2  2  0
  1  8  1  0
  1 25  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  3 26  1  0
  3 27  1  0
  4  9  1  0
  4 28  1  0
  4 29  1  0
  5  6  2  0
  5 30  1  0
  6  7  1  0
  6 31  1  0
  7  8  2  0
  7 11  1  0
  8 32  1  0
  9 10  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 11 12  1  0
 11 14  2  0
 11 20  2  0
 12 13  1  0
 12 38  1  0
 13 15  2  0
 13 19  1  0
 15 16  1  0
 15 39  1  0
 16 17  2  0
 16 40  1  0
 17 18  1  0
 17 24  1  0
 18 19  2  0
 18 21  1  0
 19 41  1  0
 21 22  1  0
 21 42  1  0
 21 43  1  0
 22 23  1  0
 22 44  1  0
 23 24  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
M  END
> <Name>
sulfonamide5HT2c_08

> <AbsoluteEnergy>
41.981

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

> <ConfNumber>
49

> <FitValue>
2.17136

> <HBA_5>
1

> <HBA_5_atom>
20

> <HBA_5_fit>
0.0590107

> <HBA_6>
1

> <HBA_6_atom>
14

> <HBA_6_fit>
0.306325

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
15

> <HYDROPHOBIC_3_fit>
0.858674

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
10

> <HYDROPHOBIC_4_fit>
0.947349

> <MapNumber>
1

> <MappedAtoms>
15,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
10,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
20,-1.714,-0.478,-1.133,1.7,HBA_5.11
20,-1.16,2.48,-1.34,2.3,HBA_5.21
14,3.104,1.058,-0.898,1.7,HBA_6.11
14,4.22,3.86,-0.78,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

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

> <MappingID>
1

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
9.45881

> <pKi-5HT2c>
7.5

$$$$
Toremifene
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
    1.2733   -0.3901    0.8369 C   0  0
    1.1701   -1.5617    0.1336 C   0  0
    0.0696    0.3902    1.3231 C   0  0
    2.6141    0.2443    1.1237 C   0  0
    2.3867   -2.3785   -0.2508 C   0  0
   -0.1672   -2.1167   -0.3601 C   0  0
   -1.0024   -0.2448    1.9818 C   0  0
    0.0041    1.7834    1.1012 C   0  0
    3.0837    0.3897    2.4457 C   0  0
    3.3984    0.7084    0.0514 C   0  0
    3.3429   -2.7834    0.7078 C   0  0
    2.5679   -2.7473   -1.5985 C   0  0
   -0.5352   -3.4619    0.2925 C   0  0
   -2.1750    0.4695    2.2738 C   0  0
   -1.1594    2.5000    1.4127 C   0  0
    4.3286    0.9953    2.6872 C   0  0
    4.6411    1.3141    0.2936 C   0  0
    4.4610   -3.5413    0.3170 C   0  0
    3.6817   -3.5079   -1.9876 C   0  0
   -2.0793   -4.1003   -0.3404 Cl  0  0
   -2.2793    1.8320    1.9331 C   0  0
    5.1063    1.4580    1.6109 C   0  0
    4.6292   -3.9039   -1.0298 C   0  0
   -3.4179    2.4959    2.0561 O   0  0
   -4.6117    1.9948    1.4346 C   0  0
   -4.5631    2.1679   -0.1051 C   0  0
   -3.4903    1.4028   -0.7761 N   0  0
   -3.7403   -0.0452   -0.7674 C   0  0
   -3.2263    1.8757   -2.1370 C   0  0
   -0.1213   -2.2473   -1.4410 H   0  0
   -0.9808   -1.4075   -0.2435 H   0  0
   -0.9388   -1.2863    2.2556 H   0  0
    0.8425    2.3161    0.6769 H   0  0
    2.4899    0.0380    3.2771 H   0  0
    3.0507    0.6023   -0.9673 H   0  0
    3.2224   -2.5179    1.7477 H   0  0
    1.8572   -2.4507   -2.3555 H   0  0
    0.2248   -4.2192    0.1001 H   0  0
   -0.6416   -3.3663    1.3733 H   0  0
   -3.0000   -0.0369    2.7532 H   0  0
   -1.1988    3.5646    1.2340 H   0  0
    4.6883    1.1063    3.6999 H   0  0
    5.2388    1.6707   -0.5325 H   0  0
    5.1907   -3.8446    1.0520 H   0  0
    3.8088   -3.7875   -3.0228 H   0  0
    6.0633    1.9240    1.7981 H   0  0
    5.4874   -4.4872   -1.3301 H   0  0
   -4.8037    0.9648    1.7370 H   0  0
   -5.4431    2.5825    1.8240 H   0  0
   -4.4160    3.2301   -0.3058 H   0  0
   -5.5263    1.9073   -0.5453 H   0  0
   -3.8667   -0.4163    0.2472 H   0  0
   -2.8999   -0.5765   -1.2153 H   0  0
   -4.6404   -0.2817   -1.3357 H   0  0
   -4.1044    1.7382   -2.7702 H   0  0
   -2.3887    1.3298   -2.5742 H   0  0
   -2.9667    2.9357   -2.1259 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>
70.2093

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

> <ConfNumber>
38

> <FitValue>
2.0612

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
11

> <HYDROPHOBAromatic_2_fit>
0.0972275

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
10

> <HYDROPHOBIC_3_fit>
0.374169

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
14

> <HYDROPHOBIC_4_fit>
0.715758

> <MapNumber>
1

> <MappedAtoms>
27,-4.09,1.367,-0.832,1.7,PosIonizable_1.11
11,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
10,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
14,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11

> <MappedFeatures>
PosIonizable_1,HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4

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

> <MappingID>
1

> <Molecular_Formula>
C26H28NOCl

> <Molecular_Weight>
405.97

> <Pharmprint>
'111100'

> <Pharmtype>
4

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
27

> <PosIonizable_1_fit>
0.874041

> <RelativeEnergy>
7.61133

> <activityclass>
EstrogenAntagonist

> <cas_rn>
89778-26-7

$$$$
sulfonamide5HT2c_12
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
    1.1543    1.0720    3.4061 C   0  0
    1.0653    2.4772    3.5756 C   0  0
    0.9629    3.0932    4.9255 C   0  0
    1.0801    3.2868    2.4120 C   0  0
    1.1982    2.7168    1.1362 C   0  0
    1.3135    1.3238    0.9860 C   0  0
    1.2705    0.5010    2.1272 C   0  0
    1.4875    0.6789   -0.6201 S   0  0
    2.2311   -0.7830   -0.5715 N   0  0
    1.6412   -1.9951   -0.3970 C   0  0
    0.1816    0.5653   -1.2455 O   0  0
    2.4279   -3.1749   -0.5236 C   0  0
    1.8506   -4.4576   -0.3886 C   0  0
    0.4667   -4.5888   -0.1261 C   0  0
   -0.3327   -3.4252    0.0320 C   0  0
    0.2576   -2.1410   -0.0921 C   0  0
    2.3784    1.5585   -1.3587 O   0  0
   -1.8460   -5.0689   -1.7662 N   0  0
   -1.1426   -6.2380   -1.1911 C   0  0
   -0.1741   -5.9265   -0.0239 C   0  0
   -1.7867   -3.5788    0.3166 C   0  0
   -2.6036   -4.1852   -0.8567 C   0  0
   -2.6219   -5.4500   -2.9504 C   0  0
    0.3274    4.3479    5.1043 C   0  0
    0.2460    4.9458    6.3733 C   0  0
    0.7914    4.2967    7.4933 C   0  0
    1.4146    3.0458    7.3397 C   0  0
    1.4997    2.4506    6.0685 C   0  0
    0.6961    5.0287    9.0425 Cl  0  0
    1.1321    0.4030    4.2547 H   0  0
    1.0089    4.3641    2.4698 H   0  0
    1.2027    3.3562    0.2650 H   0  0
    1.3310   -0.5737    2.0394 H   0  0
    3.2321   -0.7487   -0.6048 H   0  0
    3.4883   -3.1106   -0.7296 H   0  0
    2.4715   -5.3359   -0.4914 H   0  0
   -0.3773   -1.2796    0.0534 H   0  0
   -0.5591   -6.7096   -1.9846 H   0  0
   -1.8764   -6.9836   -0.8724 H   0  0
    0.5811   -6.7136    0.0331 H   0  0
   -0.7087   -5.9930    0.9237 H   0  0
   -2.2260   -2.6194    0.5995 H   0  0
   -1.9054   -4.2035    1.2049 H   0  0
   -2.9932   -3.3538   -1.4471 H   0  0
   -3.4757   -4.7149   -0.4715 H   0  0
   -3.0386   -4.5666   -3.4349 H   0  0
   -3.4404   -6.1125   -2.6728 H   0  0
   -1.9880   -5.9586   -3.6746 H   0  0
   -0.1141    4.8820    4.2753 H   0  0
   -0.2410    5.9056    6.4714 H   0  0
    1.8344    2.5311    8.1923 H   0  0
    1.9917    1.4895    5.9966 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>
59.3756

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

> <ConfNumber>
43

> <FitValue>
2.02094

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.141539

> <HBA_6>
1

> <HBA_6_atom>
17

> <HBA_6_fit>
0.72634

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
12

> <HYDROPHOBIC_3_fit>
0.37797

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
22

> <HYDROPHOBIC_4_fit>
0.775092

> <MapNumber>
1

> <MappedAtoms>
12,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
22,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
11,-1.714,-0.478,-1.133,1.7,HBA_5.11
11,-1.16,2.48,-1.34,2.3,HBA_5.21
17,3.104,1.058,-0.898,1.7,HBA_6.11
17,4.22,3.86,-0.78,2.3,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>
6.76647

> <pKi-5HT2c>
7.7

$$$$
sulfonamide5HT2c_13
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
    1.0650    1.7002    0.8998 C   0  0
    1.9036    0.7432    1.5233 C   0  0
    3.3565    0.9848    1.7008 C   0  0
    1.3205   -0.4733    1.9515 C   0  0
   -0.0193   -0.7682    1.6721 C   0  0
   -0.7965    0.1250    0.9122 C   0  0
   -0.2726    1.3897    0.5930 C   0  0
   -2.3882   -0.3190    0.3463 S   0  0
   -2.5100   -1.9423    0.0920 N   0  0
   -1.4958   -2.7491   -0.3090 C   0  0
   -2.6414    0.3356   -0.9261 O   0  0
   -1.5191   -4.1301    0.0217 C   0  0
   -0.3876   -4.9453   -0.2069 C   0  0
    0.7889   -4.3911   -0.7694 C   0  0
    0.7802   -3.0493   -1.2236 C   0  0
   -0.3741   -2.2506   -1.0271 C   0  0
   -3.3513    0.0373    1.3736 O   0  0
    3.9051   -3.4957   -0.5387 N   0  0
    3.1522   -4.6267    0.0433 C   0  0
    2.0339   -5.1906   -0.8644 C   0  0
    1.9894   -2.4795   -1.8679 C   0  0
    3.1371   -2.2758   -0.8580 C   0  0
    5.1246   -3.2075    0.2241 C   0  0
    4.2570   -0.1065    1.7265 C   0  0
    5.6385    0.0902    1.8216 C   0  0
    6.1560    1.3892    1.9249 C   0  0
    5.2805    2.4955    1.9381 C   0  0
    3.8903    2.2898    1.8256 C   0  0
    7.4757    1.5434    2.0043 F   0  0
    5.8876    4.0969    2.0866 Cl  0  0
    1.4303    2.6789    0.6281 H   0  0
    1.8884   -1.2112    2.5014 H   0  0
   -0.4410   -1.6948    2.0337 H   0  0
   -0.8917    2.1222    0.0956 H   0  0
   -3.4202   -2.3437    0.2062 H   0  0
   -2.3975   -4.5753    0.4695 H   0  0
   -0.4222   -5.9906    0.0653 H   0  0
   -0.3788   -1.2411   -1.4147 H   0  0
    3.8551   -5.4412    0.2257 H   0  0
    2.7654   -4.3456    1.0253 H   0  0
    1.8319   -6.2195   -0.5614 H   0  0
    2.3653   -5.2578   -1.9010 H   0  0
    2.3080   -3.1042   -2.7029 H   0  0
    1.7456   -1.5119   -2.3115 H   0  0
    2.7488   -1.8396    0.0580 H   0  0
    3.8211   -1.5385   -1.2823 H   0  0
    5.6480   -2.3434   -0.1876 H   0  0
    4.8906   -3.0195    1.2716 H   0  0
    5.8030   -4.0596    0.1776 H   0  0
    3.9111   -1.1248    1.6721 H   0  0
    6.3023   -0.7626    1.8174 H   0  0
    3.2355    3.1502    1.8365 H   0  0
  1  2  2  0
  1  7  1  0
  1 31  1  0
  2  3  1  0
  2  4  1  0
  3 24  2  0
  3 28  1  0
  4  5  2  0
  4 32  1  0
  5  6  1  0
  5 33  1  0
  6  7  2  0
  6  8  1  0
  7 34  1  0
  8  9  1  0
  8 11  2  0
  8 17  2  0
  9 10  1  0
  9 35  1  0
 10 12  2  0
 10 16  1  0
 12 13  1  0
 12 36  1  0
 13 14  2  0
 13 37  1  0
 14 15  1  0
 14 20  1  0
 15 16  2  0
 15 21  1  0
 16 38  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 22  1  0
 21 43  1  0
 21 44  1  0
 22 18  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 25  1  0
 24 50  1  0
 25 26  2  0
 25 51  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 30  1  0
 28 52  1  0
M  END
> <Name>
sulfonamide5HT2c_13

> <AbsoluteEnergy>
59.9127

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

> <ConfNumber>
42

> <FitValue>
1.92575

> <HBA_5>
1

> <HBA_5_atom>
11

> <HBA_5_fit>
0.626152

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
13

> <HYDROPHOBAromatic_2_fit>
0.863119

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
19

> <HYDROPHOBIC_3_fit>
0.388135

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
2

> <HYDROPHOBIC_4_fit>
0.0483416

> <MapNumber>
1

> <MappedAtoms>
13,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
19,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
2,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
11,-1.714,-0.478,-1.133,1.7,HBA_5.11
11,-1.16,2.48,-1.34,2.3,HBA_5.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5

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

> <MappingID>
1

> <Pharmprint>
'011110'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
6.63477

> <pKi-5HT2c>
7.5

$$$$
sulfonamide5HT2c_11
  SciTegic09262222253D

 54 56  0  0  0  0            999 V2000
   -0.2059   -1.6899    0.8689 C   0  0
   -0.5471   -2.1716   -0.4108 C   0  0
   -1.3350   -3.4350   -0.5531 C   0  0
   -0.4633   -4.6344   -0.9865 C   0  0
   -0.1291   -1.4671   -1.5572 C   0  0
    0.6870   -0.3273   -1.4266 C   0  0
    1.0830    0.1145   -0.1462 C   0  0
    0.6100   -0.5555    0.9995 C   0  0
    0.6798   -5.0027   -0.0124 C   0  0
    2.0162   -4.2927   -0.2917 C   0  0
    2.1846    1.4460    0.0586 S   0  0
    3.6281    0.7610    0.4163 N   0  0
    4.6712    1.3366    1.0686 C   0  0
    1.7336    2.2583    1.1761 O   0  0
    5.7625    0.5159    1.4605 C   0  0
    6.8669    1.0533    2.1533 C   0  0
    6.9124    2.4316    2.4760 C   0  0
    5.8384    3.2754    2.0879 C   0  0
    4.7294    2.7235    1.3833 C   0  0
    2.3243    2.1833   -1.1848 O   0  0
    8.3564    5.3769    2.4131 N   0  0
    8.9005    4.0040    2.4004 C   0  0
    8.0745    2.9870    3.2168 C   0  0
    5.8829    4.7233    2.4220 C   0  0
    7.0396    5.4928    1.7428 C   0  0
    9.3109    6.3207    1.8206 C   0  0
   -0.5601   -2.1960    1.7559 H   0  0
   -1.8403   -3.6752    0.3841 H   0  0
   -2.1311   -3.2799   -1.2826 H   0  0
   -1.1235   -5.4982   -1.0739 H   0  0
   -0.0650   -4.4741   -1.9899 H   0  0
   -0.4238   -1.8015   -2.5428 H   0  0
    1.0150    0.2010   -2.3096 H   0  0
    0.8812   -0.2008    1.9835 H   0  0
    0.3690   -4.8317    1.0200 H   0  0
    0.8587   -6.0763   -0.0911 H   0  0
    2.3464   -4.4721   -1.3161 H   0  0
    1.9565   -3.2154   -0.1464 H   0  0
    2.7945   -4.6642    0.3768 H   0  0
    3.7648   -0.1610    0.0507 H   0  0
    5.7665   -0.5430    1.2354 H   0  0
    7.6799    0.4003    2.4365 H   0  0
    3.9239    3.3824    1.0889 H   0  0
    9.8986    4.0321    2.8392 H   0  0
    9.0391    3.6678    1.3707 H   0  0
    7.7359    3.4318    4.1541 H   0  0
    8.7415    2.1739    3.5144 H   0  0
    5.9297    4.8490    3.5043 H   0  0
    4.9447    5.1931    2.1223 H   0  0
    7.1318    5.2085    0.6919 H   0  0
    6.7543    6.5460    1.7391 H   0  0
   10.2618    6.2829    2.3511 H   0  0
    9.4876    6.0826    0.7711 H   0  0
    8.9297    7.3411    1.8889 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>
1.92041

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
20

> <HBA_6_fit>
0.591961

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
15

> <HYDROPHOBAromatic_2_fit>
0.983409

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
20

> <HYDROPHOBIC_3_fit>
0.0297775

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
6

> <HYDROPHOBIC_4_fit>
0.315263

> <MapNumber>
1

> <MappedAtoms>
15,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
20,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
6,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
20,3.104,1.058,-0.898,1.7,HBA_6.11
20,4.22,3.86,-0.78,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

> <MappedLocations>
HBA_6.11,HBA_6.21,HYDROPHOBAromatic_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

$$$$
sulfonamide5HT2c_07
  SciTegic09262222253D

 48 50  0  0  0  0            999 V2000
    2.4798    2.8221    3.1559 C   0  0
    1.3625    3.6565    3.3538 C   0  0
    1.2823    4.5385    4.5643 C   0  0
    0.0348    4.2602    5.4345 C   0  0
    0.3123    3.6418    2.4136 C   0  0
    0.3436    2.7455    1.3324 C   0  0
    1.4318    1.8678    1.1734 C   0  0
    2.5154    1.9343    2.0706 C   0  0
   -0.3031    2.7697    5.6728 C   0  0
    0.8188    1.9720    6.3475 C   0  0
    1.4340    0.7286   -0.1365 S   0  0
    2.0399   -0.6974    0.4112 N   0  0
    1.5514   -1.9276    0.1297 C   0  0
    0.0768    0.5598   -0.6291 O   0  0
    2.4539   -2.9763   -0.1638 C   0  0
    1.9720   -4.2406   -0.5642 C   0  0
    0.5818   -4.4956   -0.6584 C   0  0
   -0.3286   -3.4901   -0.2958 C   0  0
    0.1624   -2.2199    0.1164 C   0  0
   -1.7386   -4.0033   -0.4359 C   0  0
   -1.5516   -5.4528   -0.7125 N   0  0
   -0.1487   -5.7341   -1.1029 C   0  0
    2.3448    1.2149   -1.1575 O   0  0
   -2.5895   -6.1031   -1.5082 C   0  0
    3.3142    2.8537    3.8420 H   0  0
    1.2875    5.5812    4.2472 H   0  0
    2.1728    4.4095    5.1839 H   0  0
   -0.8312    4.7322    4.9679 H   0  0
    0.1574    4.7609    6.3954 H   0  0
   -0.5258    4.3132    2.5254 H   0  0
   -0.4737    2.7337    0.6272 H   0  0
    3.3797    1.3027    1.9341 H   0  0
   -0.5795    2.2827    4.7377 H   0  0
   -1.1933    2.7141    6.2992 H   0  0
    1.1113    2.4348    7.2902 H   0  0
    1.7072    1.9062    5.7223 H   0  0
    0.4946    0.9541    6.5644 H   0  0
    2.9067   -0.6529    0.9117 H   0  0
    3.5218   -2.8240   -0.0994 H   0  0
    2.6719   -5.0247   -0.8059 H   0  0
   -0.5608   -1.4750    0.4153 H   0  0
   -2.2282   -3.5127   -1.2660 H   0  0
   -2.3204   -3.8614    0.4635 H   0  0
    0.2141   -6.6274   -0.6178 H   0  0
   -0.0630   -5.8397   -2.1753 H   0  0
   -2.4090   -7.1770   -1.5593 H   0  0
   -2.5957   -5.6994   -2.5209 H   0  0
   -3.5682   -5.9350   -1.0583 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>
61.823

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

> <ConfNumber>
50

> <FitValue>
1.88743

> <HBA_5>
1

> <HBA_5_atom>
14

> <HBA_5_fit>
0.176363

> <HBA_6>
1

> <HBA_6_atom>
23

> <HBA_6_fit>
0.866174

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
15

> <HYDROPHOBIC_3_fit>
0.218221

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
20

> <HYDROPHOBIC_4_fit>
0.626672

> <MapNumber>
1

> <MappedAtoms>
15,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
20,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
14,-1.714,-0.478,-1.133,1.7,HBA_5.11
14,-1.16,2.48,-1.34,2.3,HBA_5.21
23,3.104,1.058,-0.898,1.7,HBA_6.11
23,4.22,3.86,-0.78,2.3,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>
8.48583

> <pKi-5HT2c>
8

$$$$
Aminazin monohydrochloride
  SciTegic09262222253D

 40 42  0  0  0  0            999 V2000
    5.5822    1.4649    2.0708 C   0  0
    5.6982    0.1492    2.5835 C   0  0
    4.9030   -0.9009    2.0559 C   0  0
    4.6536    1.7429    1.0424 C   0  0
    3.8647    0.6819    0.5549 C   0  0
    3.9716   -0.6649    0.9993 C   0  0
    3.2542   -1.7077    0.4513 N   0  0
    2.7187    1.0452   -0.6233 S   0  0
    1.6184   -0.2235   -0.6372 C   0  0
    1.9851   -1.4442   -0.0130 C   0  0
    0.9691   -2.4392    0.0589 C   0  0
   -0.2861   -2.2520   -0.5785 C   0  0
   -0.5656   -1.0422   -1.2629 C   0  0
    0.3902   -0.0042   -1.2866 C   0  0
   -1.4562   -3.4990   -0.5379 Cl  0  0
    3.8516   -3.0820    0.3241 C   0  0
    3.6377   -3.7604   -1.0580 C   0  0
    4.0019   -2.9174   -2.3076 C   0  0
    2.9272   -2.0132   -2.7715 N   0  0
    3.3979   -0.9582   -3.6676 C   0  0
    1.7841   -2.7326   -3.3550 C   0  0
    6.2017    2.2554    2.4659 H   0  0
    6.3983   -0.0553    3.3800 H   0  0
    5.0237   -1.8895    2.4752 H   0  0
    4.5506    2.7428    0.6462 H   0  0
    1.1525   -3.3627    0.5921 H   0  0
   -1.5107   -0.9007   -1.7676 H   0  0
    0.1795    0.9292   -1.7868 H   0  0
    3.4577   -3.7167    1.1181 H   0  0
    4.9298   -3.0372    0.4858 H   0  0
    2.6340   -4.1716   -1.1352 H   0  0
    4.2762   -4.6446   -1.0676 H   0  0
    4.2842   -3.5763   -3.1303 H   0  0
    4.8917   -2.3321   -2.0727 H   0  0
    3.8005   -1.3860   -4.5868 H   0  0
    4.1804   -0.3720   -3.1833 H   0  0
    2.5808   -0.2814   -3.9213 H   0  0
    1.3635   -3.4505   -2.6546 H   0  0
    2.0903   -3.2683   -4.2535 H   0  0
    0.9932   -2.0318   -3.6250 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>
51.2427

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

> <ConfNumber>
14

> <FitValue>
1.86739

> <HBA_5>
0

> <HBA_5_atom>
.

> <HBA_5_fit>
0

> <HBA_6>
1

> <HBA_6_atom>
8

> <HBA_6_fit>
0.479508

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
1

> <HYDROPHOBAromatic_2_fit>
0.568052

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
16

> <HYDROPHOBIC_3_fit>
0.578221

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
15

> <HYDROPHOBIC_4_fit>
0.241609

> <LogP>
5.19

> <MapNumber>
1

> <MappedAtoms>
1,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
16,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
15,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
8,3.104,1.058,-0.898,1.7,HBA_6.11
8,4.22,3.86,-0.78,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBAromatic_2,HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_6

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

> <MappingID>
1

> <Molecular_Formula>
C17H19N2SCl

> <Molecular_Weight>
318.872

> <Pharmprint>
'011101'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
4.15009

> <activityclass>
Antipsychotic

> <cas_rn>
69-09-0

> <nsc>
17479

$$$$
sulfonamide5HT2c_14
  SciTegic09262222253D

 53 56  0  0  0  0            999 V2000
    1.5753    0.6860    3.2343 C   0  0
    1.1010    1.9817    3.5665 C   0  0
    1.0670    2.4565    4.9797 C   0  0
    0.6672    2.8095    2.5006 C   0  0
    0.7686    2.3907    1.1640 C   0  0
    1.2975    1.1286    0.8525 C   0  0
    1.6663    0.2634    1.8991 C   0  0
    1.4887    0.6958   -0.8249 S   0  0
    2.1927   -0.7826   -0.9512 N   0  0
    1.6035   -1.9852   -0.7190 C   0  0
    2.4127    1.6479   -1.4144 O   0  0
    2.4091   -3.1527   -0.6343 C   0  0
    1.8328   -4.4140   -0.3735 C   0  0
    0.4327   -4.5477   -0.2113 C   0  0
   -0.3939   -3.3949   -0.3247 C   0  0
    0.2013   -2.1292   -0.5466 C   0  0
    0.1959    0.7004   -1.4884 O   0  0
   -2.3799   -5.7743   -0.9891 N   0  0
   -1.0607   -6.4185   -1.0407 C   0  0
   -0.1481   -5.8840    0.0772 C   0  0
   -1.8725   -3.4921   -0.2189 C   0  0
   -2.5027   -4.3548   -1.3267 C   0  0
   -3.3993   -6.6164   -1.6289 C   0  0
    1.0994    1.5444    6.0669 C   0  0
    1.0874    1.9931    7.3986 C   0  0
    1.0266    3.3713    7.6670 C   0  0
    0.9869    4.2992    6.6144 C   0  0
    1.0090    3.8423    5.2869 C   0  0
    1.0040    3.8401    9.0265 C   0  0
    0.9841    4.2280   10.1194 N   0  0
    1.8922   -0.0162    3.9901 H   0  0
    0.2457    3.7874    2.6798 H   0  0
    0.4398    3.0468    0.3716 H   0  0
    2.0356   -0.7314    1.7071 H   0  0
    3.1765   -0.7721   -1.1383 H   0  0
    3.4823   -3.0995   -0.7600 H   0  0
    2.4740   -5.2807   -0.2975 H   0  0
   -0.4538   -1.2749   -0.5783 H   0  0
   -1.1761   -7.4924   -0.8831 H   0  0
   -0.6179   -6.3000   -2.0319 H   0  0
    0.6491   -6.6109    0.2501 H   0  0
   -0.6972   -5.8441    1.0191 H   0  0
   -2.1410   -3.8781    0.7656 H   0  0
   -2.3216   -2.4985   -0.2678 H   0  0
   -2.0772   -4.1552   -2.3125 H   0  0
   -3.5582   -4.0919   -1.3888 H   0  0
   -4.3949   -6.1969   -1.4761 H   0  0
   -3.2165   -6.6961   -2.7028 H   0  0
   -3.3963   -7.6185   -1.1988 H   0  0
    1.1355    0.4761    5.9152 H   0  0
    1.1245    1.2674    8.2000 H   0  0
    0.9382    5.3620    6.8064 H   0  0
    0.9855    4.5968    4.5147 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>
1.74114

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.0438967

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.667354

> <HYDROPHOBAromatic_2>
0

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
1

> <HYDROPHOBIC_3_fit>
0.325388

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
21

> <HYDROPHOBIC_4_fit>
0.704505

> <MapNumber>
1

> <MappedAtoms>
1,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
21,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
17,-1.714,-0.478,-1.133,1.7,HBA_5.11
17,-1.16,2.48,-1.34,2.3,HBA_5.21
11,3.104,1.058,-0.898,1.7,HBA_6.11
11,4.22,3.86,-0.78,2.3,HBA_6.21

> <MappedFeatures>
HYDROPHOBIC_3,HYDROPHOBIC_4,HBA_5,HBA_6

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

> <MappingID>
1

> <Pharmprint>
'001111'

> <Pharmtype>
4

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
4.56302

> <pKi-5HT2c>
7

$$$$
PIMOZIDE
  SciTegic09262222253D

 63 67  0  0  0  0            999 V2000
   -2.2573   -5.1046   -0.7918 C   0  0
   -0.9423   -5.2253   -1.3236 C   0  0
   -0.2904   -4.1024   -1.8933 C   0  0
   -2.9326   -3.8559   -0.8168 C   0  0
   -2.2578   -2.7439   -1.3722 C   0  0
   -0.9763   -2.8684   -1.9022 C   0  0
   -0.5056   -1.5835   -2.4284 N   0  0
   -1.6037   -0.7348   -2.1475 C   0  0
   -2.7114   -1.3529   -1.4989 N   0  0
   -1.5782    0.4359   -2.4441 O   0  0
   -3.9941   -0.7668   -1.0463 C   0  0
   -4.1795   -0.8659    0.4820 C   0  0
   -3.1820    0.0039    1.2734 C   0  0
   -2.5405    1.0234    0.4299 N   0  0
   -3.4153    1.7117   -0.5315 C   0  0
   -4.1968    0.7174   -1.4272 C   0  0
   -1.5111    1.8360    1.0852 C   0  0
   -0.1274    1.5002    0.5047 C   0  0
    0.3116    0.0463    0.7723 C   0  0
    1.6571   -0.3319    0.0981 C   0  0
    2.0015   -1.8046    0.1421 C   0  0
    2.8120    0.4819    0.6213 C   0  0
    3.1483    0.4605    1.9920 C   0  0
    4.2259    1.2237    2.4718 C   0  0
    4.9780    2.0128    1.5853 C   0  0
    4.6510    2.0391    0.2191 C   0  0
    3.5738    1.2772   -0.2601 C   0  0
    2.8709   -2.3415   -0.8326 C   0  0
    3.2204   -3.7015   -0.8108 C   0  0
    2.6970   -4.5456    0.1823 C   0  0
    1.8246   -4.0273    1.1519 C   0  0
    1.4808   -2.6648    1.1351 C   0  0
    5.9985    2.7351    2.0385 F   0  0
    3.0264   -5.8350    0.2023 F   0  0
   -2.7451   -5.9693   -0.3668 H   0  0
   -0.4378   -6.1793   -1.2946 H   0  0
    0.7036   -4.1915   -2.3072 H   0  0
   -3.9318   -3.7660   -0.4195 H   0  0
    0.3780   -1.4092   -2.8631 H   0  0
   -4.7870   -1.3415   -1.5245 H   0  0
   -5.1920   -0.5338    0.7215 H   0  0
   -4.1311   -1.8965    0.8318 H   0  0
   -2.4067   -0.6349    1.6973 H   0  0
   -3.6849    0.4851    2.1139 H   0  0
   -4.1036    2.3591    0.0135 H   0  0
   -2.8102    2.3632   -1.1633 H   0  0
   -5.2592    0.9493   -1.3323 H   0  0
   -3.9748    0.8847   -2.4813 H   0  0
   -1.7275    2.8964    0.9457 H   0  0
   -1.5169    1.6617    2.1623 H   0  0
    0.6048    2.1851    0.9320 H   0  0
   -0.1274    1.6916   -0.5694 H   0  0
   -0.4617   -0.6269    0.4020 H   0  0
    0.3508   -0.1119    1.8508 H   0  0
    1.5150   -0.0886   -0.9585 H   0  0
    2.5790   -0.1428    2.6839 H   0  0
    4.4738    1.2000    3.5228 H   0  0
    5.2265    2.6440   -0.4663 H   0  0
    3.3322    1.3056   -1.3126 H   0  0
    3.2756   -1.7042   -1.6049 H   0  0
    3.8916   -4.0953   -1.5608 H   0  0
    1.4157   -4.6741    1.9145 H   0  0
    0.8117   -2.2937    1.8970 H   0  0
 15 16  1  0
  6  7  1  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  2  0
 20 21  1  0
  8 10  2  0
 20 22  1  0
  5  6  2  0
 22 23  2  0
  9 11  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 26  1  0
  2  3  2  0
 26 27  2  0
 27 22  1  0
  3  6  1  0
 21 28  2  0
  1  2  1  0
 28 29  1  0
  5  4  1  0
 29 30  2  0
 11 16  1  0
 30 31  1  0
 12 13  1  0
 31 32  2  0
 32 21  1  0
 13 14  1  0
 25 33  1  0
 14 15  1  0
 30 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
M  END
> <Name>
PIMOZIDE

> <AbsoluteEnergy>
70.0845

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

> <ConfNumber>
54

> <FitValue>
1.32029

> <HBA_5>
1

> <HBA_5_atom>
10

> <HBA_5_fit>
0.152343

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
25

> <HYDROPHOBAromatic_2_fit>
0.14647

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
28

> <HYDROPHOBIC_3_fit>
0.506049

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
1

> <HYDROPHOBIC_4_fit>
0.938068

> <LogP>
6.3

> <MapNumber>
1

> <MappedAtoms>
15,-4.09,1.367,-0.832,1.7,PosIonizable_1.11
25,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
28,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
1,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
10,-1.714,-0.478,-1.133,1.7,HBA_5.11
10,-1.16,2.48,-1.34,2.3,HBA_5.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C28H29N3OF2

> <Molecular_Weight>
461.557

> <Pharmprint>
'111110'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
15

> <PosIonizable_1_fit>
-0.422636

> <RelativeEnergy>
6.04751

> <activityclass>
Antipsychotic

> <cas_rn>
2062-78-4

> <nsc>
170984

$$$$
Levormeloxifene
  SciTegic09262222253D

 69 73  0  0  1  0            999 V2000
    2.4965   -1.8801    1.2083 C   0  0  3  0  0  0
    3.8853   -1.3162    1.2619 C   0  0
    2.4146   -3.2750    0.4779 C   0  0  3  0  0  0
    1.3814   -0.9011    0.8635 C   0  0
    4.9755   -2.0367    0.6919 C   0  0
    4.1523   -0.0848    1.9188 C   0  0
    1.0147   -3.6996    0.0620 C   0  0
    3.5414   -3.5301   -0.5773 C   0  0
    1.4377   -0.0178   -0.2356 C   0  0
    0.2158   -0.9029    1.6599 C   0  0
    4.8006   -3.1915    0.0173 O   0  0
    6.3006   -1.5583    0.8353 C   0  0
    5.4776    0.3957    2.0423 C   0  0
    0.3183   -4.6767    0.8092 C   0  0
    0.3693   -3.1213   -1.0543 C   0  0
    3.6340   -5.0263   -0.9335 C   0  0
    3.4399   -2.7195   -1.8856 C   0  0
    0.3095    0.7524   -0.5898 C   0  0
   -0.8985   -0.1249    1.3148 C   0  0
    6.5635   -0.3397    1.5152 C   0  0
   -0.9984   -5.0355    0.4692 C   0  0
   -0.9454   -3.4788   -1.3937 C   0  0
   -0.8845    0.6809    0.1555 C   0  0
    7.8089    0.1566    1.6913 O   0  0
   -1.6324   -4.4291   -0.6265 C   0  0
   -1.9497    1.3652   -0.2669 O   0  0
    8.9707   -0.5176    1.1969 C   0  0
   -3.1993    1.3569    0.4462 C   0  0
   -4.3182    2.0797   -0.3440 C   0  0
   -5.1037    1.2011   -1.2367 N   0  0
   -4.3473    0.6681   -2.3707 C   0  0
   -5.7957    0.0719   -0.6129 C   0  0
   -4.9602   -0.6915   -2.6858 C   0  0
   -5.2570   -1.1950   -1.2748 C   0  0
    2.3270   -2.1331    2.2590 H   0  0
    2.7020   -3.9730    1.2682 H   0  0
    3.3427    0.4955    2.3387 H   0  0
    2.3377    0.0715   -0.8234 H   0  0
    0.1661   -1.5188    2.5466 H   0  0
    7.1072   -2.1389    0.4145 H   0  0
    5.6582    1.3326    2.5489 H   0  0
    0.7921   -5.1549    1.6533 H   0  0
    0.8645   -2.3842   -1.6643 H   0  0
    3.7681   -5.6370   -0.0407 H   0  0
    2.7350   -5.3742   -1.4431 H   0  0
    4.4798   -5.2208   -1.5929 H   0  0
    4.3748   -2.7852   -2.4434 H   0  0
    3.2553   -1.6643   -1.7027 H   0  0
    2.6650   -3.0993   -2.5489 H   0  0
    0.3636    1.4013   -1.4513 H   0  0
   -1.7658   -0.1693    1.9557 H   0  0
   -1.5223   -5.7776    1.0528 H   0  0
   -1.4269   -3.0190   -2.2439 H   0  0
   -2.6481   -4.6971   -0.8805 H   0  0
    9.0576   -1.5040    1.6543 H   0  0
    9.8529    0.0669    1.4580 H   0  0
    8.9204   -0.6090    0.1108 H   0  0
   -3.4894    0.3282    0.6647 H   0  0
   -3.0424    1.8625    1.4008 H   0  0
   -3.9016    2.9070   -0.9196 H   0  0
   -5.0091    2.5315    0.3675 H   0  0
   -3.3090    0.5310   -2.1063 H   0  0
   -4.3889    1.3495   -3.2086 H   0  0
   -6.8542    0.1695   -0.8083 H   0  0
   -5.6698    0.0600    0.4608 H   0  0
   -5.8718   -0.5830   -3.2569 H   0  0
   -4.2873   -1.3397   -3.2287 H   0  0
   -5.9670   -2.0095   -1.2599 H   0  0
   -4.3484   -1.5249   -0.7893 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>
65.6717

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

> <ConfNumber>
97

> <FitValue>
1.31569

> <HBA_5>
1

> <HBA_5_atom>
26

> <HBA_5_fit>
0.0204292

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
28

> <HYDROPHOBAromatic_2_fit>
-0.160493

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
15

> <HYDROPHOBIC_3_fit>
0.713222

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
16

> <HYDROPHOBIC_4_fit>
0.164337

> <MapNumber>
1

> <MappedAtoms>
29,-4.09,1.367,-0.832,1.7,PosIonizable_1.11
28,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
15,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
16,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
26,-1.714,-0.478,-1.133,1.7,HBA_5.11
26,-1.16,2.48,-1.34,2.3,HBA_5.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C30H35NO3

> <Molecular_Weight>
457.617

> <Pharmprint>
'111110'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
29

> <PosIonizable_1_fit>
0.578194

> <RelativeEnergy>
11.877

> <activityclass>
EstrogenAntagonist

> <cas_rn>
78994-23-7

$$$$
Enclomiphene
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
    2.4288   -1.4115    0.2940 C   0  0
    1.1780   -0.5551    0.2842 C   0  0
    3.7284   -0.6646    0.5813 C   0  0
    2.3161   -2.7619    0.0780 C   0  0
    0.1869   -0.7574    1.2662 C   0  0
    0.9898    0.4371   -0.6967 C   0  0
    4.9652   -1.0351    0.0009 C   0  0
    3.7032    0.4539    1.4481 C   0  0
    1.0204   -3.3518   -0.4550 C   0  0
    3.5969   -3.8998    0.4071 Cl  0  0
   -1.0020   -0.0185    1.2338 C   0  0
   -0.2107    1.1673   -0.7351 C   0  0
    6.1409   -0.3217    0.2990 C   0  0
    4.8725    1.1749    1.7341 C   0  0
    0.3905   -4.4290    0.2058 C   0  0
    0.4195   -2.8144   -1.6173 C   0  0
   -1.2290    0.9268    0.2059 C   0  0
    6.0938    0.7857    1.1645 C   0  0
   -0.8401   -4.9277   -0.2607 C   0  0
   -0.8139   -3.3061   -2.0761 C   0  0
   -2.3707    1.5915    0.0683 O   0  0
   -1.4456   -4.3591   -1.3951 C   0  0
   -3.5102    1.3551    0.9055 C   0  0
   -4.7654    1.8549    0.1823 C   0  0
   -4.8951    1.2802   -1.1754 N   0  0
   -4.8365   -0.1965   -1.2474 C   0  0
   -6.0591    1.8708   -1.8704 C   0  0
   -5.9657   -0.8872   -0.4651 C   0  0
   -6.1185    1.5385   -3.3702 C   0  0
    0.3352   -1.4878    2.0494 H   0  0
    1.7601    0.6347   -1.4286 H   0  0
    5.0315   -1.8665   -0.6856 H   0  0
    2.7834    0.7783    1.9123 H   0  0
   -1.7307   -0.1974    2.0083 H   0  0
   -0.3509    1.9150   -1.5030 H   0  0
    7.0822   -0.6227   -0.1403 H   0  0
    4.8290    2.0286    2.3966 H   0  0
    0.8381   -4.8838    1.0777 H   0  0
    0.9028   -2.0163   -2.1665 H   0  0
    6.9953    1.3362    1.3891 H   0  0
   -1.3251   -5.7435    0.2573 H   0  0
   -1.2761   -2.8740   -2.9528 H   0  0
   -2.3957   -4.7378   -1.7426 H   0  0
   -3.6255    0.2911    1.1084 H   0  0
   -3.3645    1.8617    1.8609 H   0  0
   -5.6551    1.6335    0.7715 H   0  0
   -4.7125    2.9399    0.1076 H   0  0
   -4.8578   -0.5183   -2.2882 H   0  0
   -3.8700   -0.5380   -0.8734 H   0  0
   -6.9857    1.5654   -1.3771 H   0  0
   -6.0119    2.9557   -1.7776 H   0  0
   -5.9721   -0.5981    0.5875 H   0  0
   -6.9437   -0.6542   -0.8859 H   0  0
   -5.8500   -1.9710   -0.4944 H   0  0
   -5.1913    1.8233   -3.8721 H   0  0
   -6.2874    0.4805   -3.5577 H   0  0
   -6.9343    2.0829   -3.8516 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>
68.02

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

> <ConfNumber>
36

> <FitValue>
1.10661

> <HBA_5>
1

> <HBA_5_atom>
21

> <HBA_5_fit>
-0.440651

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
.

> <HYDROPHOBAromatic_2_fit>
0.421437

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
28

> <HYDROPHOBIC_3_fit>
0.312009

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
22

> <HYDROPHOBIC_4_fit>
0.0815036

> <MapNumber>
1

> <MappedAtoms>
25,-4.09,1.367,-0.832,1.7,PosIonizable_1.11
28,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
22,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
21,-1.714,-0.478,-1.133,1.7,HBA_5.11
21,-1.16,2.48,-1.34,2.3,HBA_5.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C26H28NOCl

> <Molecular_Weight>
405.97

> <Pharmprint>
'111110'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
25

> <PosIonizable_1_fit>
0.732306

> <RelativeEnergy>
4.14836

> <activityclass>
EstrogenAntagonist

> <cas_rn>
15690-57-0

$$$$
Nafoxidine Hydrochloride
  SciTegic09262222253D

 63 67  0  0  0  0            999 V2000
    2.3535   -1.5102    0.1825 C   0  0
    3.7093   -0.9654    0.5738 C   0  0
    2.2183   -2.8221   -0.1790 C   0  0
    1.1469   -0.5974    0.2014 C   0  0
    4.7886   -1.8634    0.8021 C   0  0
    3.9351    0.4308    0.7318 C   0  0
    0.8893   -3.4751   -0.5088 C   0  0
    3.4632   -3.6915   -0.2758 C   0  0
    0.1535   -0.7600    1.1878 C   0  0
    0.9920    0.4031   -0.7785 C   0  0
    4.5562   -3.3241    0.7334 C   0  0
    6.0785   -1.3653    1.1160 C   0  0
    5.2205    0.9197    1.0598 C   0  0
    0.5123   -4.6626    0.1516 C   0  0
    0.0140   -2.9208   -1.4702 C   0  0
   -1.0112    0.0224    1.1527 C   0  0
   -0.1733    1.1834   -0.8106 C   0  0
    6.3076    0.0236    1.2437 C   0  0
   -0.7206   -5.2731   -0.1264 C   0  0
   -1.2259   -3.5238   -1.7385 C   0  0
   -1.1992    0.9786    0.1281 C   0  0
    7.5614    0.4265    1.5443 O   0  0
   -1.5929   -4.7006   -1.0670 C   0  0
   -2.3102    1.6893   -0.0189 O   0  0
    7.8961    1.8077    1.7008 C   0  0
   -3.5119    1.4094    0.7091 C   0  0
   -4.7043    1.9880   -0.0660 C   0  0
   -4.9633    1.2223   -1.3005 N   0  0
   -6.1703    1.5722   -2.0221 C   0  0
   -3.8947    1.1574   -2.2960 C   0  0
   -6.0441    0.8305   -3.3479 C   0  0
   -4.5640    1.0349   -3.6680 C   0  0
    3.1468    1.1572    0.6049 H   0  0
    3.8640   -3.5944   -1.2852 H   0  0
    3.2204   -4.7486   -0.1577 H   0  0
    0.2784   -1.4937    1.9710 H   0  0
    1.7660    0.5696   -1.5153 H   0  0
    5.4760   -3.8523    0.4761 H   0  0
    4.2664   -3.6681    1.7257 H   0  0
    6.8976   -2.0531    1.2635 H   0  0
    5.3573    1.9837    1.1658 H   0  0
    1.1692   -5.1135    0.8823 H   0  0
    0.2845   -2.0276   -2.0135 H   0  0
   -1.7579   -0.1232    1.9184 H   0  0
   -0.2846    1.9428   -1.5706 H   0  0
   -1.0004   -6.1825    0.3850 H   0  0
   -1.8969   -3.0833   -2.4635 H   0  0
   -2.5443   -5.1662   -1.2758 H   0  0
    7.6955    2.3531    0.7771 H   0  0
    8.9574    1.8868    1.9322 H   0  0
    7.3281    2.2392    2.5267 H   0  0
   -3.4308    1.8476    1.7041 H   0  0
   -3.6548    0.3312    0.8163 H   0  0
   -4.5306    3.0402   -0.3073 H   0  0
   -5.5946    1.9509    0.5662 H   0  0
   -6.2099    2.6425   -2.1830 H   0  0
   -7.0484    1.2749   -1.4634 H   0  0
   -3.2525    0.3142   -2.0850 H   0  0
   -3.2939    2.0579   -2.2670 H   0  0
   -6.2650   -0.2224   -3.2200 H   0  0
   -6.6953    1.2250   -4.1140 H   0  0
   -4.4300    1.9515   -4.2259 H   0  0
   -4.1584    0.2241   -4.2571 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>
72.3121

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

> <ConfNumber>
23

> <FitValue>
0.831102

> <HBA_5>
1

> <HBA_5_atom>
24

> <HBA_5_fit>
-0.461196

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
13

> <HYDROPHOBAromatic_2_fit>
-0.227707

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
3

> <HYDROPHOBIC_3_fit>
0.537247

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
23

> <HYDROPHOBIC_4_fit>
0.329841

> <MapNumber>
1

> <MappedAtoms>
28,-4.09,1.367,-0.832,1.7,PosIonizable_1.11
13,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
3,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
23,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
24,-1.714,-0.478,-1.133,1.7,HBA_5.11
24,-1.16,2.48,-1.34,2.3,HBA_5.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C29H31NO2

> <Molecular_Weight>
425.574

> <Pharmprint>
'111110'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
28

> <PosIonizable_1_fit>
0.652918

> <RelativeEnergy>
4.09482

> <activityclass>
EstrogenAntagonist

> <cas_rn>
1847-63-8

> <nsc>
70735

$$$$
Tamoxifen
  SciTegic09262222253D

 57 59  0  0  0  0            999 V2000
    1.9795   -1.2504    0.1163 C   0  0
    1.8190   -2.5953    0.3369 C   0  0
    1.0050   -0.3555   -0.6420 C   0  0
    3.1947   -0.5422    0.6593 C   0  0
    0.5076   -3.3551    0.1324 C   0  0
    3.0014   -3.4187    0.8497 C   0  0
    0.2290   -0.8550   -1.7111 C   0  0
    0.8538    1.0034   -0.2838 C   0  0
    3.1992   -0.0999    2.0045 C   0  0
    4.3048   -0.3030   -0.1587 C   0  0
   -0.7459   -2.7866    0.4694 C   0  0
    0.5167   -4.6722   -0.3911 C   0  0
    3.9524   -3.8962   -0.2558 C   0  0
   -0.7739   -0.0619   -2.3047 C   0  0
   -0.1304    1.8006   -0.8952 C   0  0
    4.3032    0.5942    2.5220 C   0  0
    5.4180    0.3851    0.3641 C   0  0
   -1.9468   -3.4968    0.2667 C   0  0
   -0.6825   -5.3934   -0.5848 C   0  0
   -1.0022    1.2542   -1.8547 C   0  0
    5.4157    0.8368    1.6979 C   0  0
   -1.9159   -4.8051   -0.2570 C   0  0
   -2.0271    2.0044   -2.2562 O   0  0
   -3.2337    1.4389   -2.8082 C   0  0
   -3.9789    0.4706   -1.8296 C   0  0
   -4.5197    1.1017   -0.5988 N   0  0
   -3.4617    1.3217    0.3988 C   0  0
   -5.5532    0.2242    0.0033 C   0  0
    2.6344   -4.3003    1.3645 H   0  0
    3.5537   -2.8844    1.6255 H   0  0
    0.3876   -1.8551   -2.0822 H   0  0
    1.4698    1.4722    0.4704 H   0  0
    2.3514   -0.2837    2.6438 H   0  0
    4.3100   -0.6369   -1.1870 H   0  0
   -0.7959   -1.7905    0.8897 H   0  0
    1.4463   -5.1575   -0.6587 H   0  0
    4.3635   -3.0656   -0.8128 H   0  0
    3.4531   -4.5386   -0.9737 H   0  0
    4.7889   -4.4445    0.1719 H   0  0
   -1.3641   -0.4846   -3.1003 H   0  0
   -0.2309    2.8411   -0.6144 H   0  0
    4.2941    0.9472    3.5449 H   0  0
    6.2697    0.5664   -0.2696 H   0  0
   -2.8978   -3.0444    0.5181 H   0  0
   -0.6508   -6.4065   -0.9842 H   0  0
    6.2630    1.3774    2.0993 H   0  0
   -2.8369   -5.3578   -0.4062 H   0  0
   -2.9946    0.9392   -3.7490 H   0  0
   -3.9011    2.2671   -3.0703 H   0  0
   -3.3724   -0.4082   -1.5633 H   0  0
   -4.8202    0.0660   -2.4054 H   0  0
   -2.6789    1.9878    0.0315 H   0  0
   -3.0241    0.3582    0.7109 H   0  0
   -3.8955    1.7998    1.2804 H   0  0
   -5.1644   -0.7749    0.2292 H   0  0
   -6.3949    0.1170   -0.6874 H   0  0
   -5.9319    0.6616    0.9178 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>
71.6005

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

> <ConfNumber>
50

> <FitValue>
0.789928

> <HBA_5>
1

> <HBA_5_atom>
23

> <HBA_5_fit>
-0.977431

> <HBA_6>
0

> <HBA_6_atom>
.

> <HBA_6_fit>
0

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
21

> <HYDROPHOBAromatic_2_fit>
0.171647

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
6

> <HYDROPHOBIC_3_fit>
0.230087

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
22

> <HYDROPHOBIC_4_fit>
0.472685

> <MapNumber>
1

> <MappedAtoms>
26,-4.09,1.367,-0.832,1.7,PosIonizable_1.11
21,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
6,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
22,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
23,-1.714,-0.478,-1.133,1.7,HBA_5.11
23,-1.16,2.48,-1.34,2.3,HBA_5.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C26H29NO

> <Molecular_Weight>
371.525

> <Pharmprint>
'111110'

> <Pharmtype>
5

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
26

> <PosIonizable_1_fit>
0.89294

> <RelativeEnergy>
8.8991

> <activityclass>
EstrogenAntagonist

> <cas_rn>
10540-29-1

$$$$
sulfonamide5HT2c_17
  SciTegic09262222253D

 52 55  0  0  0  0            999 V2000
    1.0338    0.3198    0.5258 C   0  0
    2.1886    0.6440   -0.2141 C   0  0
    3.4955    0.8672    0.4584 C   0  0
    2.1101    0.7485   -1.6144 C   0  0
    0.9092    0.4480   -2.2790 C   0  0
   -0.2174    0.0327   -1.5453 C   0  0
   -0.1685    0.0248   -0.1384 C   0  0
   -1.6515   -0.5190   -2.3699 S   0  0
   -2.0644   -2.0011   -1.7843 N   0  0
   -1.1577   -2.9162   -1.3609 C   0  0
   -1.3922   -0.6590   -3.7927 O   0  0
   -1.5047   -3.8597   -0.3595 C   0  0
   -0.5167   -4.6904    0.2182 C   0  0
    0.8356   -4.5932   -0.1980 C   0  0
    1.1697   -3.7414   -1.2817 C   0  0
    0.1639   -2.9428   -1.8775 C   0  0
   -2.7396    0.3956   -2.0704 O   0  0
    3.9510   -3.8696    0.3290 N   0  0
    2.9126   -4.4277    1.2158 C   0  0
    1.8958   -5.3577    0.5070 C   0  0
    2.5669   -3.6557   -1.7761 C   0  0
    3.4999   -2.9778   -0.7502 C   0  0
    4.9422   -4.8627   -0.0974 C   0  0
    3.8709   -0.0558    1.4535 C   0  0
    5.1373    0.2593    1.9876 C   0  0
    5.6906    1.4078    1.3959 C   0  0
    4.6669    2.0703    0.2086 S   0  0
    7.0270    2.0442    1.7138 C   0  0
    1.0667    0.2900    1.6052 H   0  0
    2.9751    1.0510   -2.1869 H   0  0
    0.8608    0.5247   -3.3549 H   0  0
   -1.0515   -0.2214    0.4337 H   0  0
   -3.0359   -2.2413   -1.7825 H   0  0
   -2.5248   -3.9465   -0.0119 H   0  0
   -0.8001   -5.3919    0.9903 H   0  0
    0.4291   -2.3348   -2.7298 H   0  0
    3.4058   -4.9839    2.0134 H   0  0
    2.3957   -3.6082    1.7172 H   0  0
    1.4434   -6.0021    1.2623 H   0  0
    2.3879   -6.0378   -0.1882 H   0  0
    2.5986   -3.0744   -2.6988 H   0  0
    2.9259   -4.6461   -2.0554 H   0  0
    3.0105   -2.1085   -0.3108 H   0  0
    4.3757   -2.5842   -1.2649 H   0  0
    4.5004   -5.6019   -0.7645 H   0  0
    5.7664   -4.3754   -0.6189 H   0  0
    5.3558   -5.3806    0.7686 H   0  0
    3.2877   -0.9074    1.7842 H   0  0
    5.6247   -0.3156    2.7639 H   0  0
    7.0898    2.2792    2.7763 H   0  0
    7.1571    2.9648    1.1452 H   0  0
    7.8378    1.3626    1.4593 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>
43.0635

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

> <ConfNumber>
30

> <FitValue>
0.785051

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
0.328573

> <HBA_6>
1

> <HBA_6_atom>
27

> <HBA_6_fit>
0.0513281

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
16

> <HYDROPHOBAromatic_2_fit>
0.357674

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
22

> <HYDROPHOBIC_3_fit>
0.00974078

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
24

> <HYDROPHOBIC_4_fit>
0.0377346

> <MapNumber>
1

> <MappedAtoms>
16,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
22,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
24,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
17,-1.714,-0.478,-1.133,1.7,HBA_5.11
17,-1.16,2.48,-1.34,2.3,HBA_5.21
27,3.104,1.058,-0.898,1.7,HBA_6.11
27,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
3.99344

> <pKi-5HT2c>
7.9

$$$$
Trioxifene
  SciTegic09262222253D

 65 69  0  0  0  0            999 V2000
    4.3774   -0.1398    0.8780 C   0  0
    3.8970   -1.3945    1.1390 C   0  0
    5.6191    0.3328    1.6130 C   0  0
    3.7360    0.7830   -0.1223 C   0  0
    2.7703   -2.0417    0.3613 C   0  0
    4.5034   -2.1988    2.2781 C   0  0
    6.4143   -0.6024    2.3399 C   0  0
    6.0190    1.6996    1.5892 C   0  0
    2.2358    1.0011   -0.2275 C   0  0
    4.4689    1.3600   -0.8949 O   0  0
    1.7095   -2.6536    1.0572 C   0  0
    2.7485   -2.0290   -1.0480 C   0  0
    6.0230   -2.0274    2.3747 C   0  0
    7.5864   -0.1720    3.0154 C   0  0
    7.1917    2.1193    2.2620 C   0  0
    1.6999    1.5546   -1.4089 C   0  0
    1.3472    0.6485    0.8110 C   0  0
    0.5984   -3.1548    0.3608 C   0  0
    1.6384   -2.5387   -1.7424 C   0  0
    7.9742    1.1840    2.9739 C   0  0
    0.3096    1.6529   -1.5890 C   0  0
   -0.0454    0.7243    0.6204 C   0  0
    0.5375   -3.0758   -1.0488 C   0  0
   -0.5797    1.1975   -0.6004 C   0  0
   -0.5157   -3.4788   -1.7539 O   0  0
   -1.8812    1.2308   -0.8755 O   0  0
   -1.7144   -3.9550   -1.1333 C   0  0
   -2.8415    0.4460   -0.1570 C   0  0
   -4.2351    0.6272   -0.8058 C   0  0
   -5.1743   -0.4795   -0.5395 N   0  0
   -4.9081   -1.7095   -1.2815 C   0  0
   -5.3932   -0.8473    0.8586 C   0  0
   -5.4759   -2.8398   -0.4325 C   0  0
   -5.1096   -2.3447    0.9639 C   0  0
    4.2775   -3.2605    2.1643 H   0  0
    4.0353   -1.8871    3.2129 H   0  0
    5.4418    2.4460    1.0644 H   0  0
    1.7362   -2.7316    2.1341 H   0  0
    3.5792   -1.6210   -1.6047 H   0  0
    6.5060   -2.5370    1.5392 H   0  0
    6.3844   -2.5078    3.2865 H   0  0
    8.1884   -0.8815    3.5649 H   0  0
    7.4887    3.1560    2.2311 H   0  0
    2.3523    1.9004   -2.1965 H   0  0
    1.7250    0.3038    1.7627 H   0  0
   -0.2062   -3.5964    0.9290 H   0  0
    1.6287   -2.5100   -2.8217 H   0  0
    8.8684    1.5069    3.4868 H   0  0
   -0.0773    2.0749   -2.5049 H   0  0
   -0.6968    0.4105    1.4218 H   0  0
   -2.1307   -3.1878   -0.4775 H   0  0
   -1.5090   -4.8641   -0.5654 H   0  0
   -2.4443   -4.1851   -1.9089 H   0  0
   -2.8637    0.7638    0.8867 H   0  0
   -2.5252   -0.5990   -0.1873 H   0  0
   -4.6773    1.5619   -0.4604 H   0  0
   -4.1236    0.7289   -1.8862 H   0  0
   -3.8452   -1.8496   -1.4123 H   0  0
   -5.3567   -1.6632   -2.2626 H   0  0
   -6.4223   -0.6395    1.1134 H   0  0
   -4.7726   -0.2746    1.5324 H   0  0
   -6.5479   -2.9102   -0.5483 H   0  0
   -5.0387   -3.7989   -0.6662 H   0  0
   -4.0604   -2.5177    1.1616 H   0  0
   -5.6828   -2.8255    1.7429 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>
0.393005

> <HBA_5>
1

> <HBA_5_atom>
26

> <HBA_5_fit>
-0.104296

> <HBA_6>
1

> <HBA_6_atom>
10

> <HBA_6_fit>
-0.238111

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
8

> <HYDROPHOBAromatic_2_fit>
0.181771

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
12

> <HYDROPHOBIC_3_fit>
0.464535

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
27

> <HYDROPHOBIC_4_fit>
0.705341

> <MapNumber>
1

> <MappedAtoms>
29,-4.09,1.367,-0.832,1.7,PosIonizable_1.11
8,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
12,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
27,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
26,-1.714,-0.478,-1.133,1.7,HBA_5.11
26,-1.16,2.48,-1.34,2.3,HBA_5.21
10,3.104,1.058,-0.898,1.7,HBA_6.11
10,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Molecular_Formula>
C30H31NO3

> <Molecular_Weight>
453.585

> <Pharmprint>
'111111'

> <Pharmtype>
6

> <PosIonizable_1>
1

> <PosIonizable_1_atom>
29

> <PosIonizable_1_fit>
-0.616237

> <RelativeEnergy>
4.7931

> <activityclass>
EstrogenAntagonist

> <cas_rn>
63619-84-1

$$$$
sulfonamide5HT2c_18
  SciTegic09262222253D

 54 57  0  0  0  0            999 V2000
    0.2836   -2.0232   -1.4600 C   0  0
    0.9127   -2.8765   -0.5335 C   0  0
    0.7993   -4.3542   -0.6687 C   0  0
    1.6585   -2.3238    0.5221 C   0  0
    1.7894   -0.9327    0.6445 C   0  0
    1.2006   -0.0753   -0.3093 C   0  0
    0.4304   -0.6304   -1.3479 C   0  0
    1.3896    1.6586   -0.2587 S   0  0
    2.4101    2.1396    0.9317 N   0  0
    3.7028    1.7497    1.0726 C   0  0
    1.9327    2.1127   -1.5285 O   0  0
    4.4304    2.1270    2.2331 C   0  0
    5.7460    1.6601    2.4473 C   0  0
    6.3632    0.8006    1.5051 C   0  0
    5.6732    0.4582    0.3153 C   0  0
    4.3606    0.9503    0.0994 C   0  0
    0.0892    2.2356    0.0353 O   0  0
    7.7133   -2.0295    0.6733 N   0  0
    7.7101   -1.2816    1.9442 C   0  0
    7.7164    0.2517    1.7662 C   0  0
    6.3133   -0.4242   -0.6911 C   0  0
    6.5186   -1.8636   -0.1773 C   0  0
    7.9830   -3.4543    0.9001 C   0  0
   -0.3688   -5.0888   -0.8106 C   0  0
    0.0008   -6.4040   -0.9123 N   0  0
    1.3234   -6.4924   -0.8305 O   0  0
    1.8536   -5.2454   -0.6802 C   0  0
    3.3425   -4.9732   -0.5628 C   0  0
   -1.8165   -4.6306   -0.8538 C   0  0
   -0.3106   -2.4355   -2.2624 H   0  0
    2.1346   -2.9676    1.2479 H   0  0
    2.3493   -0.5453    1.4804 H   0  0
   -0.0487    0.0185   -2.0672 H   0  0
    2.0264    2.7787    1.6014 H   0  0
    3.9863    2.7735    2.9776 H   0  0
    6.2740    1.9589    3.3411 H   0  0
    3.8664    0.6902   -0.8257 H   0  0
    8.6143   -1.5421    2.4956 H   0  0
    6.8760   -1.6100    2.5679 H   0  0
    8.1258    0.7001    2.6741 H   0  0
    8.4004    0.5478    0.9696 H   0  0
    7.2599    0.0087   -1.0194 H   0  0
    5.6951   -0.4675   -1.5895 H   0  0
    5.6334   -2.2298    0.3465 H   0  0
    6.6312   -2.5021   -1.0548 H   0  0
    8.0835   -3.9814   -0.0494 H   0  0
    7.1737   -3.9128    1.4704 H   0  0
    8.9154   -3.5833    1.4519 H   0  0
    3.9130   -5.8527   -0.8593 H   0  0
    3.6027   -4.7248    0.4663 H   0  0
    3.6303   -4.1411   -1.2061 H   0  0
   -2.2254   -4.7677   -1.8547 H   0  0
   -1.9055   -3.5786   -0.5866 H   0  0
   -2.4190   -5.2072   -0.1518 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>
49.1157

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

> <ConfNumber>
19

> <FitValue>
0.145589

> <HBA_5>
1

> <HBA_5_atom>
17

> <HBA_5_fit>
-1.24879

> <HBA_6>
1

> <HBA_6_atom>
11

> <HBA_6_fit>
0.419312

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
14

> <HYDROPHOBAromatic_2_fit>
0.669197

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
28

> <HYDROPHOBIC_3_fit>
-0.65982

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
29

> <HYDROPHOBIC_4_fit>
0.965686

> <MapNumber>
1

> <MappedAtoms>
14,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
28,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
29,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
17,-1.714,-0.478,-1.133,1.7,HBA_5.11
17,-1.16,2.48,-1.34,2.3,HBA_5.21
11,3.104,1.058,-0.898,1.7,HBA_6.11
11,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
2.25466

> <pKi-5HT2c>
6.4

$$$$
sulfonamide5HT2c_16
  SciTegic09262222253D

 49 52  0  0  0  0            999 V2000
    0.3721    0.5550    0.9418 C   0  0
   -1.1804    0.3770    0.2340 S   0  0
   -1.6700   -1.1807    0.3022 N   0  0
   -0.9276   -2.2438   -0.0948 C   0  0
   -1.1153    0.7727   -1.1622 O   0  0
   -1.4059   -3.5623    0.1260 C   0  0
   -0.6306   -4.6857   -0.2357 C   0  0
    0.6446   -4.5198   -0.8313 C   0  0
    1.1274   -3.2079   -1.0884 C   0  0
    0.3335   -2.0882   -0.7309 C   0  0
   -2.1217    1.1667    1.0092 O   0  0
    3.8580   -4.9402   -0.9288 N   0  0
    2.7873   -5.7888   -0.3834 C   0  0
    1.4608   -5.7139   -1.1728 C   0  0
    2.4554   -2.9931   -1.7200 C   0  0
    3.6278   -3.4903   -0.8460 C   0  0
    4.3965   -5.3941   -2.2155 C   0  0
    0.6134    0.1491    2.2651 C   0  0
    1.9581    0.3560    2.6413 C   0  0
    2.7012    0.9261    1.5879 C   0  0
    1.7611    1.1913    0.1981 S   0  0
    4.1485    1.2032    1.8058 C   0  0
    4.6658    1.5373    3.0750 C   0  0
    6.0381    1.7936    3.2371 C   0  0
    6.9042    1.7217    2.1312 C   0  0
    6.3926    1.3909    0.8635 C   0  0
    5.0207    1.1331    0.7032 C   0  0
    8.5778    2.0368    2.3274 Cl  0  0
   -2.6053   -1.3364    0.6246 H   0  0
   -2.3730   -3.7290    0.5793 H   0  0
   -1.0203   -5.6763   -0.0497 H   0  0
    0.7188   -1.1062   -0.9566 H   0  0
    3.1380   -6.8218   -0.3778 H   0  0
    2.6251   -5.5334    0.6655 H   0  0
    0.8924   -6.6201   -0.9548 H   0  0
    1.6321   -5.7442   -2.2489 H   0  0
    2.4679   -3.4511   -2.7094 H   0  0
    2.6074   -1.9281   -1.9054 H   0  0
    3.4756   -3.2075    0.1974 H   0  0
    4.5409   -2.9789   -1.1540 H   0  0
    4.6911   -6.4419   -2.1529 H   0  0
    3.6620   -5.2896   -3.0126 H   0  0
    5.2803   -4.8131   -2.4813 H   0  0
   -0.1393   -0.2750    2.9163 H   0  0
    2.3351    0.0940    3.6215 H   0  0
    4.0165    1.6021    3.9355 H   0  0
    6.4159    2.0455    4.2178 H   0  0
    7.0445    1.3312    0.0037 H   0  0
    4.6402    0.8793   -0.2758 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>
0.101045

> <HBA_5>
1

> <HBA_5_atom>
5

> <HBA_5_fit>
0.457357

> <HBA_6>
1

> <HBA_6_atom>
21

> <HBA_6_fit>
-0.363542

> <HYDROPHOBAromatic_2>
1

> <HYDROPHOBAromatic_2_atom>
26

> <HYDROPHOBAromatic_2_fit>
0.838128

> <HYDROPHOBIC_3>
1

> <HYDROPHOBIC_3_atom>
16

> <HYDROPHOBIC_3_fit>
-0.603118

> <HYDROPHOBIC_4>
1

> <HYDROPHOBIC_4_atom>
8

> <HYDROPHOBIC_4_fit>
-0.22778

> <MapNumber>
1

> <MappedAtoms>
26,6.02,1.26,1.58,1.7,HYDROPHOBAromatic_2.11
16,2.88,-2.86,-0.22,1.7,HYDROPHOBIC_3.11
8,-2.08,-4.78,-0.94,1.7,HYDROPHOBIC_4.11
5,-1.714,-0.478,-1.133,1.7,HBA_5.11
5,-1.16,2.48,-1.34,2.3,HBA_5.21
21,3.104,1.058,-0.898,1.7,HBA_6.11
21,4.22,3.86,-0.78,2.3,HBA_6.21

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

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

> <MappingID>
1

> <Pharmprint>
'011111'

> <Pharmtype>
5

> <PosIonizable_1>
0

> <PosIonizable_1_atom>
.

> <PosIonizable_1_fit>
0

> <RelativeEnergy>
0.141206

> <pKi-5HT2c>
6.9

$$$$
