Naloxone
  NPC     12051113412D          

 26 30  0  0  1  0            999 V2000
    0.1000   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.1918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3376    0.5227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5125    0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.9063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9250   -2.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -1.6207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1000   -1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    1.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    1.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -0.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11  3  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  0  0  0  0
 15  9  2  0  0  0  0
  2  1  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  1  0  0  0
 18 17  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
  8 24  1  1  0  0  0
 15 25  1  0  0  0  0
 12 26  2  0  0  0  0
M  END
>  <Name>
Naloxone

> <MolecularFormula>
C19H21NO4

> <MolecularWeight>
327.37

> <ExactMass>
327.1471

> <HeavyAtoms>
24

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
297.52

> <RotatableBonds>
2

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
2.73

> <SMR>
89.79

> <TPSA>
72.07

> <Fsp3Carbons>
0.53

> <Sp3Carbons>
10

> <MolecularComplexity>
59

$$$$
Deprodone propionate
  NPC     12051113412D          

 29 32  0  0  1  0            999 V2000
    1.8216   -5.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -3.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  1  0  0  0
  6 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Name>
Deprodone propionate

> <MolecularFormula>
C24H32O5

> <MolecularWeight>
400.51

> <ExactMass>
400.2250

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
405.07

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
4.12

> <SMR>
108.82

> <TPSA>
80.67

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
17

> <MolecularComplexity>
43

$$$$
Idarubicin
  NPC     12051113412D          

 36 40  0  0  1  0            999 V2000
   -2.1382   -3.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -2.7077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4237   -2.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -1.4702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1382   -1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -1.4702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5671   -1.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -2.2952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5671   -2.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -1.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -0.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4237    0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    1.0048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2281    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -1.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921    0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    2.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    2.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    1.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  4 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 31  2  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  2  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Name>
Idarubicin

> <MolecularFormula>
C26H27NO9

> <MolecularWeight>
497.49

> <ExactMass>
497.1686

> <HeavyAtoms>
36

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
452.01

> <RotatableBonds>
3

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
10

> <SLogP>
2.85

> <SMR>
129.27

> <TPSA>
178.68

> <Fsp3Carbons>
0.42

> <Sp3Carbons>
11

> <MolecularComplexity>
59

$$$$
Cefaloridine
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
    0.2646   -0.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    0.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9390   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.3698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9608    0.7686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    0.1052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -1.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -1.9361    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.4604    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0781    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    1.6169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    1.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4  5  1  0  0  0  0
  7 11  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  2  0  0  0  0
  2 29  1  6  0  0  0
  5 30  1  6  0  0  0
M  CHG  2  14  -1  16   1
M  END
>  <Name>
Cefaloridine

> <MolecularFormula>
C19H17N3O4S2

> <MolecularWeight>
415.49

> <ExactMass>
415.0660

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
347.44

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
1.18

> <SMR>
106.05

> <TPSA>
93.42

> <Fsp3Carbons>
0.26

> <Sp3Carbons>
5

> <MolecularComplexity>
63

$$$$
Atovaquone
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
   -2.3867    0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    0.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1012    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    1.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -1.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.4561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5301   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446    0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    3.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    3.1061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  1  0  0  0  0
 18 20  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Name>
Atovaquone

> <MolecularFormula>
C22H19ClO3

> <MolecularWeight>
366.84

> <ExactMass>
366.1023

> <HeavyAtoms>
26

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
335.74

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
5.51

> <SMR>
100.91

> <TPSA>
54.37

> <Fsp3Carbons>
0.27

> <Sp3Carbons>
6

> <MolecularComplexity>
40

$$$$
Cinanserin
  NPC     12051113412D          

 24 25  0  0  0  0            999 V2000
    1.1886    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.7524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    0.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    1.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -0.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 10  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Name>
Cinanserin

> <MolecularFormula>
C20H24N2OS

> <MolecularWeight>
340.48

> <ExactMass>
340.1609

> <HeavyAtoms>
24

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
336.22

> <RotatableBonds>
8

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
4.95

> <SMR>
105.42

> <TPSA>
32.34

> <Fsp3Carbons>
0.25

> <Sp3Carbons>
5

> <MolecularComplexity>
55

$$$$
Cepharanthine
  NPC     12051113412D          

 47 54  0  0  0  0            999 V2000
    2.5482   -3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -3.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -3.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -3.5210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2614   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -3.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -2.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -2.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -4.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -4.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -4.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -6.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -6.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -7.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -8.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -9.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -8.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -7.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -7.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0151   -8.2978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -7.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -7.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -7.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -5.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -5.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -6.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -8.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -9.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -4.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -4.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -8.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -7.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9  2  2  0  0  0  0
 23 24  2  0  0  0  0
  2  4  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  1  0  0  0  0
 25 26  2  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 13  9  1  0  0  0  0
 27 29  1  0  0  0  0
  3  4  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8 14  1  1  0  0  0
  3  8  1  0  0  0  0
  8 15  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  2  0  0  0  0
  5  6  1  0  0  0  0
 35 36  1  0  0  0  0
 16 17  2  0  0  0  0
 36 37  2  0  0  0  0
  6  7  1  0  0  0  0
 37 38  1  0  0  0  0
 17 18  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
  7  8  1  0  0  0  0
 30 40  1  1  0  0  0
 18 19  2  0  0  0  0
 31 41  1  0  0  0  0
  9 10  1  0  0  0  0
 37 42  1  0  0  0  0
 19 20  1  0  0  0  0
 42 43  1  0  0  0  0
  3  1  1  0  0  0  0
 38 44  1  0  0  0  0
  1 44  1  0  0  0  0
 20 21  2  0  0  0  0
 24 45  1  0  0  0  0
 21 16  1  0  0  0  0
 45 46  1  0  0  0  0
  1 10  2  0  0  0  0
  7 47  1  0  0  0  0
M  END
>  <Name>
Cepharanthine

> <MolecularFormula>
C37H38N2O6

> <MolecularWeight>
606.71

> <ExactMass>
606.2730

> <HeavyAtoms>
45

> <Rings>
9

> <AromaticRings>
4

> <MolecularVolume>
545.44

> <RotatableBonds>
2

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
8

> <SLogP>
7.44

> <SMR>
171.68

> <TPSA>
70.14

> <Fsp3Carbons>
0.35

> <Sp3Carbons>
13

> <MolecularComplexity>
61

$$$$
Rescimetol
  NPC     12051113412D          

 46 51  0  0  0  0            999 V2000
    0.3849   -2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -2.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -2.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -2.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -2.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9538   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910   -3.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6662   -3.7282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6551   -4.5542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3672   -4.9807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0920   -4.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048   -3.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547   -1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -4.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7984   -4.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957   -4.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629   -5.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -4.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -6.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5064   -4.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2230   -4.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979   -3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312   -4.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6416   -4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379   -5.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3473   -6.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0597   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0580   -4.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3479   -4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7694   -4.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7720   -6.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827   -4.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -6.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -2.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  8 11  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 15  1  0  0  0  0
 15 24  1  1  0  0  0
 14 10  1  0  0  0  0
 20 25  1  1  0  0  0
 10 11  1  0  0  0  0
 22 26  1  1  0  0  0
 18 27  1  6  0  0  0
  1 12  1  0  0  0  0
 21 28  1  6  0  0  0
  2  3  1  0  0  0  0
 25 29  2  0  0  0  0
 12 13  1  0  0  0  0
 25 30  1  0  0  0  0
 14 15  1  0  0  0  0
 30 31  1  0  0  0  0
  3  6  2  0  0  0  0
 26 32  1  0  0  0  0
  9  7  1  0  0  0  0
 32 33  1  0  0  0  0
  7  5  1  0  0  0  0
 32 34  2  0  0  0  0
  6  8  1  0  0  0  0
 33 35  2  0  0  0  0
 14 17  1  0  0  0  0
 35 36  1  0  0  0  0
 15 16  1  0  0  0  0
 36 37  2  0  0  0  0
 16 19  1  0  0  0  0
 37 38  1  0  0  0  0
 18 17  1  0  0  0  0
 38 39  2  0  0  0  0
 18 19  1  0  0  0  0
 39 40  1  0  0  0  0
  8  9  2  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
  1  2  2  0  0  0  0
 40 42  1  0  0  0  0
  5  4  2  0  0  0  0
 39 43  1  0  0  0  0
  4  1  1  0  0  0  0
 42 44  1  0  0  0  0
 28 45  1  0  0  0  0
 19 46  1  6  0  0  0
M  END
>  <Name>
Rescimetol

> <MolecularFormula>
C33H38N2O8

> <MolecularWeight>
590.66

> <ExactMass>
590.2628

> <HeavyAtoms>
43

> <Rings>
6

> <AromaticRings>
2

> <MolecularVolume>
549.42

> <RotatableBonds>
9

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
10

> <SLogP>
5.52

> <SMR>
162.12

> <TPSA>
115.79

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
15

> <MolecularComplexity>
68

$$$$
Scopolamine
  NPC     12051113412D          

 22 25  0  0  1  0            999 V2000
    0.0773    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8432   -2.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -2.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -3.5029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3629   -3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
  3 10  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Name>
Scopolamine

> <MolecularFormula>
C17H21NO4

> <MolecularWeight>
303.35

> <ExactMass>
303.1471

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
277.92

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
2.63

> <SMR>
82.43

> <TPSA>
62.30

> <Fsp3Carbons>
0.59

> <Sp3Carbons>
10

> <MolecularComplexity>
61

$$$$
Ampicillin
  NPC     12051113412D          

 26 28  0  0  0  0            999 V2000
    5.6290   -5.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521   -5.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -5.4797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8528   -6.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -4.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -5.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548   -6.6281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548   -5.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1458   -6.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458   -5.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5193   -6.8496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5193   -5.7419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269   -6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617   -7.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -7.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1543   -8.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845   -7.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409   -6.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054   -5.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143   -7.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548   -5.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137   -3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156   -3.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 13 11  1  0  0  0  0
 11 14  1  6  0  0  0
 15  9  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 11 20  1  1  0  0  0
  8 21  1  6  0  0  0
 13 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 10  1  1  1  0  0  0
  4  2  2  0  0  0  0
  5 22  2  0  0  0  0
  3  5  1  6  0  0  0
 22 23  1  0  0  0  0
  3  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  2  1  1  0  0  0  0
 25 26  2  0  0  0  0
 26  5  1  0  0  0  0
M  END
>  <Name>
Ampicillin

> <MolecularFormula>
C16H19N3O4S

> <MolecularWeight>
349.40

> <ExactMass>
349.1096

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
308.21

> <RotatableBonds>
4

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
1.46

> <SMR>
91.08

> <TPSA>
112.73

> <Fsp3Carbons>
0.44

> <Sp3Carbons>
7

> <MolecularComplexity>
59

$$$$
Adenosine triphosphate
  NPC     12051113412D          

 31 33  0  0  1  0            999 V2000
    0.4239   -4.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -3.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -3.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -1.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -1.9474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -3.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -3.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -1.1628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8452   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.1721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0752    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    1.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.9129    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    2.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    2.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    2.8690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    3.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    3.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    2.4275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    2.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -0.0828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7822    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -0.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7822   -1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Name>
Adenosine triphosphate

> <MolecularFormula>
C10H16N5O13P3

> <MolecularWeight>
507.18

> <ExactMass>
506.9957

> <HeavyAtoms>
31

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
340.88

> <RotatableBonds>
8

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
18

> <SLogP>
0.20

> <SMR>
96.95

> <TPSA>
281.20

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
5

> <MolecularComplexity>
76

$$$$
Levopropoxyphene
  NPC     12051113412D          

 25 26  0  0  0  0            999 V2000
    0.0413    0.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0447   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    0.9630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7566    0.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -2.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    2.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.7808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   -1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    2.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 20 25  2  0  0  0  0
 13 19  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Name>
Levopropoxyphene

> <MolecularFormula>
C22H29NO2

> <MolecularWeight>
339.47

> <ExactMass>
339.2198

> <HeavyAtoms>
25

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
352.74

> <RotatableBonds>
9

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
4.56

> <SMR>
102.86

> <TPSA>
29.54

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
9

> <MolecularComplexity>
49

$$$$
Droloxifene
  NPC     12051113412D          

 29 31  0  0  0  0            999 V2000
   -0.9775   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -2.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    0.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Name>
Droloxifene

> <MolecularFormula>
C26H29NO2

> <MolecularWeight>
387.51

> <ExactMass>
387.2198

> <HeavyAtoms>
29

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
390.76

> <RotatableBonds>
8

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
6.27

> <SMR>
122.23

> <TPSA>
32.70

> <Fsp3Carbons>
0.23

> <Sp3Carbons>
6

> <MolecularComplexity>
50

$$$$
Estradiol enanthate
  NPC     12051113412D          

 31 34  0  0  0  0            999 V2000
   -0.0621   -0.1449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7732   -0.5626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0621    0.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7179   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.1449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7732   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    0.9458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7732    1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    1.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666   -1.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -0.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -0.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    2.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503    0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 18 19  2  0  0  0  0
  1 21  1  6  0  0  0
  2 22  1  1  0  0  0
  5 23  1  6  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Name>
Estradiol enanthate

> <MolecularFormula>
C25H36O3

> <MolecularWeight>
384.55

> <ExactMass>
384.2664

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
396.53

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
6.42

> <SMR>
111.87

> <TPSA>
46.53

> <Fsp3Carbons>
0.72

> <Sp3Carbons>
18

> <MolecularComplexity>
43

$$$$
Gemifloxacin
  NPC     12051113412D          

 28 31  0  0  0  0            999 V2000
   -3.2822   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -1.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -3.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Name>
Gemifloxacin

> <MolecularFormula>
C18H20FN5O4

> <MolecularWeight>
389.38

> <ExactMass>
389.1499

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
326.47

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
9

> <SLogP>
2.72

> <SMR>
101.97

> <TPSA>
123.04

> <Fsp3Carbons>
0.44

> <Sp3Carbons>
8

> <MolecularComplexity>
88

$$$$
Pravastatin
  NPC     12051113412D          

 31 32  0  0  0  0            999 V2000
    2.1486   -4.2326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8627   -3.8221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4381   -3.8152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1452   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -4.2395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9048   -2.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -4.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -5.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -5.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -5.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -3.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -5.0605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7137   -2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -5.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.9907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7102   -1.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -2.4490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0449   -2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -2.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4745   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1908   -2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940   -3.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -3.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -3.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 19 21  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
  1 22  1  1  0  0  0
 13 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  1  0  0  0  0
  1  3  1  0  0  0  0
 24 25  1  0  0  0  0
  1  4  1  0  0  0  0
 25 26  1  0  0  0  0
  2  5  1  0  0  0  0
 26 27  1  0  0  0  0
  2  6  1  1  0  0  0
 27 28  2  0  0  0  0
  3  7  1  0  0  0  0
 27 29  1  0  0  0  0
  3  8  1  6  0  0  0
 25 30  1  6  0  0  0
  4  9  2  0  0  0  0
 23 31  1  6  0  0  0
M  END
>  <Name>
Pravastatin

> <MolecularFormula>
C23H36O7

> <MolecularWeight>
424.53

> <ExactMass>
424.2461

> <HeavyAtoms>
30

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
432.71

> <RotatableBonds>
11

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
7

> <SLogP>
3.59

> <SMR>
113.49

> <TPSA>
124.29

> <Fsp3Carbons>
0.74

> <Sp3Carbons>
17

> <MolecularComplexity>
44

$$$$
Neomycin
  NPC     12051113412D          

 22 23  0  0  1  0            999 V2000
   -0.6170   -2.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -0.8062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6170   -0.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    0.4313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0974    0.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    0.4313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8119   -0.3937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0974   -0.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9553   -0.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    0.4312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9553    0.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    0.8437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5264    1.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    0.8438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3315    1.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7605    0.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -0.3937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7605   -0.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
  5 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
>  <Name>
Neomycin

> <MolecularFormula>
C12H26N4O6

> <MolecularWeight>
322.36

> <ExactMass>
322.1852

> <HeavyAtoms>
22

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
288.18

> <RotatableBonds>
3

> <HydrogenBondDonors>
8

> <HydrogenBondAcceptors>
10

> <SLogP>
-1.97

> <SMR>
80.77

> <TPSA>
205.53

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
12

> <MolecularComplexity>
46

$$$$
Betamethasone acetate
  NPC     12051113412D          

 33 36  0  0  0  0            999 V2000
    1.4438   -2.2360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1156   -2.6049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7335   -2.6676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4402   -1.4318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4647   -2.7929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -2.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1156   -3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -0.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6332   -2.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -3.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -3.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6377   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857   -1.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6831   -3.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -3.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    0.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -3.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  6  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
  8 15  1  0  0  0  0
 11 13  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
  2 29  1  1  0  0  0
  6 30  1  6  0  0  0
  1  2  1  0  0  0  0
 31 32  1  0  0  0  0
  1  3  1  0  0  0  0
 31 33  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Name>
Betamethasone acetate

> <MolecularFormula>
C24H31FO6

> <MolecularWeight>
434.50

> <ExactMass>
434.2105

> <HeavyAtoms>
31

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
419.93

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.61

> <SMR>
111.52

> <TPSA>
100.90

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
17

> <MolecularComplexity>
51

$$$$
Dutasteride
  NPC     12051113412D          

 40 44  0  0  0  0            999 V2000
   -0.8542   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -3.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.8708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5664   -2.6958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2751   -3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -1.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0125   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -0.6491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7123   -1.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1457   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -0.2410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4594    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    1.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   -0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798   -0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185    2.6179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    1.8007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    1.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -2.3321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -1.5200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421   -1.4944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -3.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -2.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -1.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  8 10  1  0  0  0  0
 17 19  2  0  0  0  0
  9 10  1  0  0  0  0
 18 20  1  0  0  0  0
  3  6  1  0  0  0  0
 20 21  2  0  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
  9 39  1  0  0  0  0
 23 24  1  0  0  0  0
 10 13  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 12 11  1  0  0  0  0
 25 26  1  0  0  0  0
 11 39  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1  2  1  0  0  0  0
 22 30  1  0  0  0  0
  1  4  2  0  0  0  0
 30 31  1  0  0  0  0
  2  3  1  0  0  0  0
 30 32  1  0  0  0  0
  5  9  1  0  0  0  0
 30 33  1  0  0  0  0
 14 15  1  0  0  0  0
  2 34  2  0  0  0  0
 15 16  1  0  0  0  0
  5 35  1  1  0  0  0
 16 12  1  0  0  0  0
 12 36  1  1  0  0  0
 13 14  1  0  0  0  0
  6 37  1  6  0  0  0
  6  7  1  0  0  0  0
 13 38  1  6  0  0  0
 16 17  1  1  0  0  0
  7  8  1  0  0  0  0
 10 40  1  1  0  0  0
M  END
>  <Name>
Dutasteride

> <MolecularFormula>
C27H30F6N2O2

> <MolecularWeight>
528.53

> <ExactMass>
528.2211

> <HeavyAtoms>
37

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
463.12

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
6.86

> <SMR>
124.53

> <TPSA>
58.20

> <Fsp3Carbons>
0.63

> <Sp3Carbons>
17

> <MolecularComplexity>
59

$$$$
Nabilone
  NPC     12051113412D          

 27 29  0  0  1  0            999 V2000
   -4.6480   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -4.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Name>
Nabilone

> <MolecularFormula>
C24H36O3

> <MolecularWeight>
372.54

> <ExactMass>
372.2664

> <HeavyAtoms>
27

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
391.59

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
6.55

> <SMR>
110.20

> <TPSA>
48.60

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
17

> <MolecularComplexity>
47

$$$$
Rosuvastatin
  NPC     12051113412D          

 33 34  0  0  1  0            999 V2000
    0.7578   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867   -0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    2.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3856   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8146   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    0.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -0.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
  8 16  1  0  0  0  0
  4 16  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Name>
Rosuvastatin

> <MolecularFormula>
C22H28FN3O6S

> <MolecularWeight>
481.54

> <ExactMass>
481.1683

> <HeavyAtoms>
33

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
431.84

> <RotatableBonds>
9

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
4.06

> <SMR>
123.75

> <TPSA>
140.92

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
9

> <MolecularComplexity>
84

$$$$
Natamycin
  NPC     12051113412D          

 48 51  0  0  0  0            999 V2000
   -2.5732    0.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8638    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    1.7449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2635    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    0.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    1.7449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1964   -0.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5370    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    2.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -1.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    1.7449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1964   -3.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1036   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    0.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -4.0381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8983   -2.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    1.7449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2635   -4.0420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9703   -3.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -2.2242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6413   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    2.1437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5186    2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -3.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2635   -3.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    0.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    0.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1434    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -3.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  1  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  6  0  0  0
 32 26  1  1  0  0  0
 26 33  1  0  0  0  0
 28 34  1  1  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  6  0  0  0
  7 11  1  0  0  0  0
 28 32  1  0  0  0  0
 30 31  1  6  0  0  0
 45 46  1  0  0  0  0
 18 48  1  1  0  0  0
M  END
>  <Name>
Natamycin

> <MolecularFormula>
C33H47NO13

> <MolecularWeight>
665.73

> <ExactMass>
665.3047

> <HeavyAtoms>
47

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
636.81

> <RotatableBonds>
3

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
14

> <SLogP>
3.84

> <SMR>
171.82

> <TPSA>
237.20

> <Fsp3Carbons>
0.64

> <Sp3Carbons>
21

> <MolecularComplexity>
56

$$$$
Testosterone ketolaurate
  NPC     12051113412D          

 38 41  0  0  0  0            999 V2000
   -2.5563   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1300   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -3.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -1.3812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2953   -1.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3032   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.5632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0089   -1.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8072   -0.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2734   -3.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -0.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    0.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1929   -1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6866   -2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046   -2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982   -2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    1.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    0.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254   -2.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -2.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2 16  2  0  0  0  0
  8 10  1  0  0  0  0
  5 17  1  1  0  0  0
  9 10  1  0  0  0  0
 10 18  1  1  0  0  0
  3  6  2  0  0  0  0
 13 19  1  1  0  0  0
  5  4  1  0  0  0  0
 15 20  1  1  0  0  0
  5  6  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 12  1  0  0  0  0
 22 23  1  0  0  0  0
 10 14  1  0  0  0  0
 23 24  1  0  0  0  0
 13 11  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
 27 28  1  0  0  0  0
  1  4  1  0  0  0  0
 28 29  1  0  0  0  0
  2  3  1  0  0  0  0
 29 30  1  0  0  0  0
  5  9  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  1  0  0  0  0
 31 32  1  0  0  0  0
 21 33  2  0  0  0  0
 23 34  2  0  0  0  0
  9 35  1  6  0  0  0
 14 36  1  6  0  0  0
 14 37  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 37 38  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
>  <Name>
Testosterone ketolaurate

> <MolecularFormula>
C31H48O4

> <MolecularWeight>
484.71

> <ExactMass>
484.3553

> <HeavyAtoms>
35

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
520.02

> <RotatableBonds>
12

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
7.82

> <SMR>
139.34

> <TPSA>
60.44

> <Fsp3Carbons>
0.84

> <Sp3Carbons>
26

> <MolecularComplexity>
39

$$$$
Epristeride
  NPC     12051113412D          

 32 35  0  0  0  0            999 V2000
   -1.5809   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -5.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -4.7718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1543   -5.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -4.3556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2675   -4.7722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2753   -3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -3.5418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9768   -4.3626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7752   -3.2930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2983   -6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157   -5.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -6.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -5.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -5.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -3.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -3.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -2.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953   -2.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -4.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2 16  1  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  1  0  0  0  0
 16 18  2  0  0  0  0
  3  6  1  0  0  0  0
  9 19  1  6  0  0  0
  5  4  1  0  0  0  0
 14 20  1  6  0  0  0
  5  6  1  0  0  0  0
  5 21  1  1  0  0  0
 10 22  1  1  0  0  0
  9 12  1  0  0  0  0
 13 23  1  1  0  0  0
 10 14  1  0  0  0  0
 15 24  1  1  0  0  0
 13 11  1  0  0  0  0
 24 25  2  0  0  0  0
 11 12  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
 27 28  1  0  0  0  0
  1  4  1  0  0  0  0
 27 29  1  0  0  0  0
  2  3  2  0  0  0  0
 27 30  1  0  0  0  0
 14 31  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
>  <Name>
Epristeride

> <MolecularFormula>
C25H37NO3

> <MolecularWeight>
399.57

> <ExactMass>
399.2773

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
418.43

> <RotatableBonds>
3

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
5.39

> <SMR>
114.70

> <TPSA>
66.40

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
19

> <MolecularComplexity>
50

$$$$
Tretoquinol
  NPC     12051113412D          

 25 27  0  0  0  0            999 V2000
    0.3292   -3.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -3.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -2.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -2.0073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3839   -3.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -3.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  0  0  0  0
  5  6  2  0  0  0  0
  4 13  1  1  0  0  0
  5  1  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  2  0  0  0  0
 16 17  2  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  3  4  1  0  0  0  0
 18 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
 10  5  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 11  1  0  0  0  0
 16 24  1  0  0  0  0
  6  4  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Name>
Tretoquinol

> <MolecularFormula>
C19H23NO5

> <MolecularWeight>
345.39

> <ExactMass>
345.1576

> <HeavyAtoms>
25

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
317.49

> <RotatableBonds>
5

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
6

> <SLogP>
2.84

> <SMR>
94.51

> <TPSA>
80.18

> <Fsp3Carbons>
0.37

> <Sp3Carbons>
7

> <MolecularComplexity>
57

$$$$
Sucralose
  NPC     12051113412D          

 23 24  0  0  1  0            999 V2000
    1.9504    0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.6921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5099   -0.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -0.6718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9189   -0.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    0.5757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3827   -0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -0.8474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    0.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    1.6556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5448    2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    1.8050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    1.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1622    2.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    1.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2172    1.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -1.4968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9423   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -1.9193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4748   -2.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -1.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9153   -1.9396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
>  <Name>
Sucralose

> <MolecularFormula>
C12H19Cl3O8

> <MolecularWeight>
397.63

> <ExactMass>
396.0146

> <HeavyAtoms>
23

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
307.39

> <RotatableBonds>
5

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
8

> <SLogP>
1.78

> <SMR>
85.62

> <TPSA>
132.98

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
12

> <MolecularComplexity>
37

$$$$
Flupenthixol
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
   -4.5012    3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    2.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    1.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.3513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.0132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.2888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
>  <Name>
Flupenthixol

> <MolecularFormula>
C23H25F3N2OS

> <MolecularWeight>
434.52

> <ExactMass>
434.1640

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
384.25

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
6.60

> <SMR>
117.10

> <TPSA>
26.71

> <Fsp3Carbons>
0.39

> <Sp3Carbons>
9

> <MolecularComplexity>
56

$$$$
Methacycline
  NPC     12051113412D          

 34 37  0  0  0  0            999 V2000
    0.6791   -0.3839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6791    0.4873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3988   -0.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0036   -0.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0036    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    1.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.8817    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7270   -0.3839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0215   -1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    1.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    1.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -2.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -1.3287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -1.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
  8 14  2  0  0  0  0
 10 12  1  0  0  0  0
 22 24  2  0  0  0  0
 30 31  1  0  0  0  0
  1 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Name>
Methacycline

> <MolecularFormula>
C22H22N2O8

> <MolecularWeight>
442.42

> <ExactMass>
442.1376

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
397.38

> <RotatableBonds>
2

> <HydrogenBondDonors>
6

> <HydrogenBondAcceptors>
10

> <SLogP>
0.42

> <SMR>
111.93

> <TPSA>
181.62

> <Fsp3Carbons>
0.32

> <Sp3Carbons>
7

> <MolecularComplexity>
59

$$$$
Alpha-tocopherol acetate
  NPC     12051113412D          

 34 35  0  0  0  0            999 V2000
    6.6899    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7382    1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035    0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    0.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439    1.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -1.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 33  2  0  0  0  0
 33 34  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
>  <Name>
Alpha-tocopherol acetate

> <MolecularFormula>
C31H52O3

> <MolecularWeight>
472.74

> <ExactMass>
472.3916

> <HeavyAtoms>
34

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
525.05

> <RotatableBonds>
14

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
9.35

> <SMR>
144.55

> <TPSA>
37.60

> <Fsp3Carbons>
0.77

> <Sp3Carbons>
24

> <MolecularComplexity>
43

$$$$
Levoxadrol
  NPC     12051113412D          

 25 28  0  0  0  0            999 V2000
   -0.2371   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.8235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2371    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    1.6006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1974   -1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    2.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    3.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 10 11  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  1  0  0  0
 10 25  1  6  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Name>
Levoxadrol

> <MolecularFormula>
C22H27NO2

> <MolecularWeight>
337.46

> <ExactMass>
337.2042

> <HeavyAtoms>
25

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
330.66

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
5.37

> <SMR>
101.37

> <TPSA>
34.63

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
10

> <MolecularComplexity>
57

$$$$
Marimastat
  NPC     12051113412D          

 23 22  0  0  0  0            999 V2000
   -2.0042   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.6083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5792   -1.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -2.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061   -2.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -3.3333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6833   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -4.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -4.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -3.7458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5583   -3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -3.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -3.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -4.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  4  1  1  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  1  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  1  8  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  2  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  2  0  0  0  0
 18 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  6  0  0  0
 18 21  2  0  0  0  0
  9 11  1  0  0  0  0
 17 22  1  6  0  0  0
  1  6  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <Name>
Marimastat

> <MolecularFormula>
C15H29N3O5

> <MolecularWeight>
331.41

> <ExactMass>
331.2107

> <HeavyAtoms>
23

> <Rings>
0

> <AromaticRings>
0

> <MolecularVolume>
337.09

> <RotatableBonds>
8

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
8

> <SLogP>
0.54

> <SMR>
85.22

> <TPSA>
127.76

> <Fsp3Carbons>
0.80

> <Sp3Carbons>
12

> <MolecularComplexity>
51

$$$$
Zopiclone
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
    1.2379   -3.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    2.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    0.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.9834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    1.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Name>
Zopiclone

> <MolecularFormula>
C17H17ClN6O3

> <MolecularWeight>
388.81

> <ExactMass>
388.1051

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
317.88

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
9

> <SLogP>
2.71

> <SMR>
98.34

> <TPSA>
91.76

> <Fsp3Carbons>
0.35

> <Sp3Carbons>
6

> <MolecularComplexity>
76

$$$$
Eszopiclone
  NPC     12051113412D          

 27 30  0  0  1  0            999 V2000
    1.2379   -3.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    0.3160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3589    0.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    2.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    0.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.9834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    1.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Name>
Eszopiclone

> <MolecularFormula>
C17H17ClN6O3

> <MolecularWeight>
388.81

> <ExactMass>
388.1051

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
317.88

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
9

> <SLogP>
2.71

> <SMR>
98.34

> <TPSA>
91.76

> <Fsp3Carbons>
0.35

> <Sp3Carbons>
6

> <MolecularComplexity>
76

$$$$
Ofloxacin
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
    2.3907   -0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    1.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    3.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    4.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    0.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -0.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Name>
Ofloxacin

> <MolecularFormula>
C18H20FN3O4

> <MolecularWeight>
361.37

> <ExactMass>
361.1438

> <HeavyAtoms>
26

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
318.01

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
3.04

> <SMR>
96.56

> <TPSA>
75.39

> <Fsp3Carbons>
0.44

> <Sp3Carbons>
8

> <MolecularComplexity>
70

$$$$
Levofloxacin
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
    2.2335    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    1.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    1.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0504    0.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -0.5731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -0.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -1.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    1.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    1.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 22 25  1  0  0  0  0
 10 27  1  1  0  0  0
M  END
>  <Name>
Levofloxacin

> <MolecularFormula>
C18H20FN3O4

> <MolecularWeight>
361.37

> <ExactMass>
361.1438

> <HeavyAtoms>
26

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
307.11

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
3.87

> <SMR>
97.60

> <TPSA>
77.08

> <Fsp3Carbons>
0.44

> <Sp3Carbons>
8

> <MolecularComplexity>
71

$$$$
Fialuridine
  NPC     12051113412D          

 19 20  0  0  0  0            999 V2000
    7.1236   -4.4848    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.1062   -6.0757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4320   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -3.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361   -6.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8477   -3.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -6.8357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8047   -6.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7187   -4.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344   -1.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002   -7.5132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5825   -2.7774    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955   -7.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   -5.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -5.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -2.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  2  0  0  0  0
 13  9  2  0  0  0  0
  6 14  1  1  0  0  0
 15  7  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  1  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Name>
Fialuridine

> <MolecularFormula>
C9H10FIN2O5

> <MolecularWeight>
372.09

> <ExactMass>
371.9618

> <HeavyAtoms>
18

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
218.02

> <RotatableBonds>
2

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
1.52

> <SMR>
68.11

> <TPSA>
106.62

> <Fsp3Carbons>
0.56

> <Sp3Carbons>
5

> <MolecularComplexity>
65

$$$$
Fluazacort
  NPC     12051113412D          

 36 40  0  0  1  0            999 V2000
    3.0931    2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    2.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.2867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8850    0.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    0.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -0.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647   -0.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3697   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -0.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1316   -1.1828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1441   -2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -2.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -1.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6418   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -0.7594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8352   -1.5844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5554    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    1.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -1.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -0.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -0.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  1  0  0  0
  6 33  2  0  0  0  0
 14 34  1  6  0  0  0
 15 35  1  1  0  0  0
 12 36  1  1  0  0  0
  7  6  1  1  0  0  0
M  END
>  <Name>
Fluazacort

> <MolecularFormula>
C25H30FNO6

> <MolecularWeight>
459.51

> <ExactMass>
459.2057

> <HeavyAtoms>
33

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
433.23

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
4.09

> <SMR>
118.63

> <TPSA>
104.33

> <Fsp3Carbons>
0.68

> <Sp3Carbons>
17

> <MolecularComplexity>
66

$$$$
Formoterol
  NPC     12051113412D          

 26 27  0  0  0  0            999 V2000
   -4.6070   -0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    0.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3840    0.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5288    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    1.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -2.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -1.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -2.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -2.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -3.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  2  0  0  0  0
  6  9  1  0  0  0  0
 19 20  1  0  0  0  0
  1  2  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
  9 10  1  0  0  0  0
 18 22  1  0  0  0  0
  4  5  1  0  0  0  0
 19 23  1  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 10 15  1  1  0  0  0
 13 16  1  1  0  0  0
  7  8  2  0  0  0  0
 14 17  2  0  0  0  0
  8  3  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Name>
Formoterol

> <MolecularFormula>
C19H24N2O4

> <MolecularWeight>
344.40

> <ExactMass>
344.1736

> <HeavyAtoms>
25

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
329.42

> <RotatableBonds>
8

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
6

> <SLogP>
2.79

> <SMR>
97.92

> <TPSA>
90.82

> <Fsp3Carbons>
0.32

> <Sp3Carbons>
6

> <MolecularComplexity>
53

$$$$
Betaxolol
  NPC     12051113412D          

 22 23  0  0  0  0            999 V2000
   -0.9093   -1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -2.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -2.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  6  8  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Name>
Betaxolol

> <MolecularFormula>
C18H29NO3

> <MolecularWeight>
307.43

> <ExactMass>
307.2147

> <HeavyAtoms>
22

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
313.79

> <RotatableBonds>
11

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
4.11

> <SMR>
91.31

> <TPSA>
50.72

> <Fsp3Carbons>
0.67

> <Sp3Carbons>
12

> <MolecularComplexity>
56

$$$$
Idoxifene
  NPC     12051113412D          

 31 34  0  0  0  0            999 V2000
    0.9723    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -5.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -5.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625   -4.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -2.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -3.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    2.9125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  2  0  0  0  0
  2  1  2  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 18 20  1  0  0  0  0
  4  5  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 19 22  2  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
 23 24  2  0  0  0  0
  6  7  1  0  0  0  0
 24 25  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
  7  3  1  0  0  0  0
 17 27  1  0  0  0  0
 13 14  2  0  0  0  0
 27 28  1  0  0  0  0
  3  4  1  0  0  0  0
 28 29  2  0  0  0  0
 29  1  1  0  0  0  0
 14 15  1  0  0  0  0
  2 30  1  0  0  0  0
 30 27  2  0  0  0  0
  6  8  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
>  <Name>
Idoxifene

> <MolecularFormula>
C28H30INO

> <MolecularWeight>
523.45

> <ExactMass>
523.1372

> <HeavyAtoms>
31

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
429.49

> <RotatableBonds>
8

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
8.27

> <SMR>
141.38

> <TPSA>
12.47

> <Fsp3Carbons>
0.29

> <Sp3Carbons>
8

> <MolecularComplexity>
56

$$$$
Flucloxacillin
  NPC     12051113412D          

 30 33  0  0  1  0            999 V2000
   -0.1512    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -0.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    0.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.2488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7733    0.2488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5579    0.5038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.8311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7733   -0.5762    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9483   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -1.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -2.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    1.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    2.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    0.9866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -0.3108    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  1  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Name>
Flucloxacillin

> <MolecularFormula>
C19H17ClFN3O5S

> <MolecularWeight>
453.87

> <ExactMass>
453.0561

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
361.64

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
8

> <SLogP>
3.83

> <SMR>
108.67

> <TPSA>
112.74

> <Fsp3Carbons>
0.37

> <Sp3Carbons>
7

> <MolecularComplexity>
79

$$$$
Clomocycline
  NPC     12051113412D          

 35 38  0  0  1  0            999 V2000
    2.0618    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.7700    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6328    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    0.9450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6328    0.5325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0817    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    0.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7961   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6328   -1.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -0.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -1.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -2.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    1.7700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    0.9450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7544    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
M  END
>  <Name>
Clomocycline

> <MolecularFormula>
C23H25ClN2O9

> <MolecularWeight>
508.91

> <ExactMass>
508.1249

> <HeavyAtoms>
35

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
441.32

> <RotatableBonds>
3

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
11

> <SLogP>
0.44

> <SMR>
122.18

> <TPSA>
187.86

> <Fsp3Carbons>
0.43

> <Sp3Carbons>
10

> <MolecularComplexity>
72

$$$$
Loprazolam
  NPC     12051113412D          

 33 37  0  0  0  0            999 V2000
   -3.0987   -0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -1.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -1.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    0.0336    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1582    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.9138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6459   -0.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  CHG  2  31   1  32  -1
M  END
>  <Name>
Loprazolam

> <MolecularFormula>
C23H21ClN6O3

> <MolecularWeight>
464.90

> <ExactMass>
464.1364

> <HeavyAtoms>
33

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
401.40

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
9

> <SLogP>
4.36

> <SMR>
129.58

> <TPSA>
94.65

> <Fsp3Carbons>
0.26

> <Sp3Carbons>
6

> <MolecularComplexity>
80

$$$$
Etiproston
  NPC     12051113412D          

 31 33  0  0  0  0            999 V2000
   -0.8516   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.0941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2112   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    1.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624    0.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -1.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  6  1  1  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  8  9  1  0  0  0  0
 16 18  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Name>
Etiproston

> <MolecularFormula>
C24H32O7

> <MolecularWeight>
432.51

> <ExactMass>
432.2148

> <HeavyAtoms>
31

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
421.47

> <RotatableBonds>
11

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
4.64

> <SMR>
117.57

> <TPSA>
109.59

> <Fsp3Carbons>
0.54

> <Sp3Carbons>
13

> <MolecularComplexity>
44

$$$$
Streptomycin
  NPC     12051113412D          

 40 42  0  0  1  0            999 V2000
    4.4449   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -1.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2842   -2.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3719   -4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -4.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5919   -6.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -6.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -7.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -5.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6221   -4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2932   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -4.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -2.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6317   -0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 39 40  2  0  0  0  0
M  END
>  <Name>
Streptomycin

> <MolecularFormula>
C21H39N7O12

> <MolecularWeight>
581.57

> <ExactMass>
581.2657

> <HeavyAtoms>
40

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
509.34

> <RotatableBonds>
11

> <HydrogenBondDonors>
14

> <HydrogenBondAcceptors>
19

> <SLogP>
-3.16

> <SMR>
139.57

> <TPSA>
335.57

> <Fsp3Carbons>
0.86

> <Sp3Carbons>
18

> <MolecularComplexity>
62

$$$$
Arformoterol
  NPC     12051113412D          

 25 26  0  0  1  0            999 V2000
    3.9153   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -3.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0574   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.4950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8005    0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    2.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 14 23  2  0  0  0  0
  6 24  2  0  0  0  0
 24 25  1  0  0  0  0
  3 25  2  0  0  0  0
M  END
>  <Name>
Arformoterol

> <MolecularFormula>
C19H24N2O4

> <MolecularWeight>
344.40

> <ExactMass>
344.1736

> <HeavyAtoms>
25

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
329.42

> <RotatableBonds>
8

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
6

> <SLogP>
2.79

> <SMR>
97.92

> <TPSA>
90.82

> <Fsp3Carbons>
0.32

> <Sp3Carbons>
6

> <MolecularComplexity>
53

$$$$
Methylprednisolone succinate
  NPC     12051113412D          

 34 37  0  0  1  0            999 V2000
   -1.6167   -3.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.4508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9245   -2.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -1.2007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2324   -0.7754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5567   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    0.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5297    1.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    1.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    1.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    3.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    2.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3206    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.0238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3976    0.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -0.8010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3680   -1.2263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3828   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889   -2.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21  8  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  1  0  0  0
 26  4  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
  2 34  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
>  <Name>
Methylprednisolone succinate

> <MolecularFormula>
C26H34O8

> <MolecularWeight>
474.54

> <ExactMass>
474.2254

> <HeavyAtoms>
34

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
463.40

> <RotatableBonds>
7

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
8

> <SLogP>
3.08

> <SMR>
121.85

> <TPSA>
138.20

> <Fsp3Carbons>
0.69

> <Sp3Carbons>
18

> <MolecularComplexity>
47

$$$$
Methylprednisolone suleptanate
  NPC     12051113412D          

 48 51  0  0  1  0            999 V2000
   -3.7080   -4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -3.6744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0444   -3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -2.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3808   -1.9677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5865   -2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -0.8567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6626   -0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    0.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273   -0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520    0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290   -1.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042   -1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6556   -0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839   -0.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   -0.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4747   -1.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8104   -0.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -1.1433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5065   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.2014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5728   -0.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5057   -2.4669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5392   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5971   -3.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722   -3.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  2  0  0  0  0
  8 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
  2 45  1  0  0  0  0
 38 45  1  0  0  0  0
 37 46  1  6  0  0  0
  4 47  1  1  0  0  0
  5 48  1  6  0  0  0
M  END
>  <Name>
Methylprednisolone suleptanate

> <MolecularFormula>
C33H49NO10S

> <MolecularWeight>
651.81

> <ExactMass>
651.3077

> <HeavyAtoms>
45

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
631.59

> <RotatableBonds>
14

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
11

> <SLogP>
5.72

> <SMR>
167.62

> <TPSA>
175.58

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
25

> <MolecularComplexity>
78

$$$$
Sultamicillin
  NPC     12051113412D          

 42 46  0  0  1  0            999 V2000
   -2.5312    1.7813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8168    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    1.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    2.1938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8168    3.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    3.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    2.1938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2218    3.2737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2218    1.9388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    4.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    4.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    4.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    4.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    4.5344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0796    3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    5.4828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229    4.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    4.7495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1090    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    2.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    6.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    3.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    0.9563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    5.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  8  5  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 24 21  1  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 23 32  2  0  0  0  0
 23 33  2  0  0  0  0
  8 34  2  0  0  0  0
 38  3  1  0  0  0  0
  3 39  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
  1 40  1  6  0  0  0
  5  4  1  6  0  0  0
  9 41  1  1  0  0  0
 26 42  1  1  0  0  0
 21 20  1  1  0  0  0
M  END
>  <Name>
Sultamicillin

> <MolecularFormula>
C25H30N4O9S2

> <MolecularWeight>
594.66

> <ExactMass>
594.1454

> <HeavyAtoms>
40

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
507.37

> <RotatableBonds>
9

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
13

> <SLogP>
2.50

> <SMR>
144.11

> <TPSA>
182.48

> <Fsp3Carbons>
0.56

> <Sp3Carbons>
14

> <MolecularComplexity>
76

$$$$
Levonorgestrel
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
    0.8527    0.5940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8600   -0.2323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5609    1.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1513    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -0.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2697   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    2.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -0.2361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1549   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    2.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -0.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5570   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -1.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  9 15  3  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7  8  1  0  0  0  0
 11 13  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
  2 24  1  6  0  0  0
  6 25  1  1  0  0  0
 13 26  1  6  0  0  0
 16 27  1  1  0  0  0
M  END
>  <Name>
Levonorgestrel

> <MolecularFormula>
C21H28O2

> <MolecularWeight>
312.45

> <ExactMass>
312.2089

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
329.44

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.17

> <SMR>
91.00

> <TPSA>
37.30

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
16

> <MolecularComplexity>
42

$$$$
Norgestrel
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
    0.8923    0.6067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8923   -0.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6012    1.0158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1728    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.6137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8785   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    1.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1728   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -0.6137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5431   -1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -1.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    0.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  9 15  3  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7  8  1  0  0  0  0
 11 13  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
  2 24  1  6  0  0  0
  6 25  1  1  0  0  0
 13 26  1  6  0  0  0
 16 27  1  1  0  0  0
M  END
>  <Name>
Norgestrel

> <MolecularFormula>
C21H28O2

> <MolecularWeight>
312.45

> <ExactMass>
312.2089

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
329.44

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.17

> <SMR>
91.00

> <TPSA>
37.30

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
16

> <MolecularComplexity>
42

$$$$
Leucovorin
  NPC     12051113412D          

 35 37  0  0  0  0            999 V2000
   -0.5862    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    1.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -0.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    0.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505   -0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588   -0.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -1.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772   -0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883   -0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905   -2.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4340   -0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7172    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862   -0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  7 11  1  0  0  0  0
  9 14  2  0  0  0  0
 21 22  2  0  0  0  0
  6 35  1  0  0  0  0
M  END
>  <Name>
Leucovorin

> <MolecularFormula>
C20H23N7O7

> <MolecularWeight>
473.44

> <ExactMass>
473.1659

> <HeavyAtoms>
34

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
407.81

> <RotatableBonds>
9

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
14

> <SLogP>
1.15

> <SMR>
122.83

> <TPSA>
219.84

> <Fsp3Carbons>
0.30

> <Sp3Carbons>
6

> <MolecularComplexity>
74

$$$$
Leucovorin
  NPC     12051113412D          

 34 36  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  7 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
>  <Name>
Leucovorin

> <MolecularFormula>
C20H23N7O7

> <MolecularWeight>
473.44

> <ExactMass>
473.1659

> <HeavyAtoms>
34

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
407.81

> <RotatableBonds>
9

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
14

> <SLogP>
1.15

> <SMR>
122.83

> <TPSA>
219.84

> <Fsp3Carbons>
0.30

> <Sp3Carbons>
6

> <MolecularComplexity>
74

$$$$
Olvanil
  NPC     12051113412D          

 30 30  0  0  0  0            999 V2000
   -4.7200    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336   -0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1528   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    0.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1640    0.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8551   -0.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8832    1.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8384   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -0.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8668   -0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5747    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Name>
Olvanil

> <MolecularFormula>
C26H43NO3

> <MolecularWeight>
417.62

> <ExactMass>
417.3243

> <HeavyAtoms>
30

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
459.27

> <RotatableBonds>
18

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
7.05

> <SMR>
125.96

> <TPSA>
58.56

> <Fsp3Carbons>
0.65

> <Sp3Carbons>
17

> <MolecularComplexity>
56

$$$$
Etoposide phosphate
  NPC     12051113412D          

 46 52  0  0  0  0            999 V2000
    0.7374   -0.4823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0093   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -0.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7374   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.7095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2120   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.1083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7003    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852    0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -0.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -2.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -3.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -3.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892   -2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    1.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -4.0670    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    3.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    3.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -4.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817   -4.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -3.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    4.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    3.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    3.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  1  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  1  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  2  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  7 11  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 18 22  2  0  0  0  0
 26 27  1  0  0  0  0
 35 40  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Name>
Etoposide phosphate

> <MolecularFormula>
C29H33O16P

> <MolecularWeight>
668.54

> <ExactMass>
668.1506

> <HeavyAtoms>
46

> <Rings>
7

> <AromaticRings>
2

> <MolecularVolume>
543.93

> <RotatableBonds>
7

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
16

> <SLogP>
3.73

> <SMR>
153.13

> <TPSA>
219.78

> <Fsp3Carbons>
0.55

> <Sp3Carbons>
16

> <MolecularComplexity>
62

$$$$
Ursodiol
  NPC     12051113412D          

 28 31  0  0  1  0            999 V2000
    0.9240   -2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.4009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2830   -1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -1.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -3.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.6163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7060    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2780    0.8762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2780    1.7012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4364    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    1.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4214    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    1.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8504    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7070    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9925   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3777   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27  8  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
>  <Name>
Ursodiol

> <MolecularFormula>
C24H40O4

> <MolecularWeight>
392.57

> <ExactMass>
392.2927

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
406.84

> <RotatableBonds>
4

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
4

> <SLogP>
5.05

> <SMR>
109.67

> <TPSA>
77.76

> <Fsp3Carbons>
0.96

> <Sp3Carbons>
23

> <MolecularComplexity>
38

$$$$
Chenodiol
  NPC     12051113412D          

 28 31  0  0  1  0            999 V2000
    0.9240   -2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.4009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2830   -1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -1.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -3.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.6163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7060    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2780    0.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2780    1.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4364    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    1.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4214    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    1.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8504    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.8762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7070    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    0.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9925   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3777   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27  8  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
>  <Name>
Chenodiol

> <MolecularFormula>
C24H40O4

> <MolecularWeight>
392.57

> <ExactMass>
392.2927

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
406.84

> <RotatableBonds>
4

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
4

> <SLogP>
5.05

> <SMR>
109.67

> <TPSA>
77.76

> <Fsp3Carbons>
0.96

> <Sp3Carbons>
23

> <MolecularComplexity>
38

$$$$
Quinine
  NPC     12051113412D          

 25 28  0  0  0  0            999 V2000
   -3.6434    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296    0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    2.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.3609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7921   -0.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -2.0573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2158   -1.6783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2540   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.4218    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7480   -0.8117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7883   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 13 20  1  0  0  0  0
 19 22  1  1  0  0  0
 22 15  1  0  0  0  0
 20 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Name>
Quinine

> <MolecularFormula>
C20H24N2O2

> <MolecularWeight>
324.42

> <ExactMass>
324.1838

> <HeavyAtoms>
24

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
303.26

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.03

> <SMR>
96.52

> <TPSA>
45.59

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
9

> <MolecularComplexity>
60

$$$$
Quinidine
  NPC     12051113412D          

 25 28  0  0  0  0            999 V2000
   -3.6434    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296    0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    2.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.3609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7921   -0.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -2.0573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2158   -1.6783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2540   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.4218    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7480   -0.8117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7883   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 13 20  1  0  0  0  0
 19 22  1  1  0  0  0
 22 15  1  0  0  0  0
 20 23  1  1  0  0  0
 17 24  1  6  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Name>
Quinidine

> <MolecularFormula>
C20H24N2O2

> <MolecularWeight>
324.42

> <ExactMass>
324.1838

> <HeavyAtoms>
24

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
303.26

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.03

> <SMR>
96.52

> <TPSA>
45.59

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
9

> <MolecularComplexity>
60

$$$$
Rutin
  NPC     12051113412D          

 43 47  0  0  1  0            999 V2000
    0.5982    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    2.7916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3126    1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    1.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0271    0.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -0.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5982   -0.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -1.7459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1163   -2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -0.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -2.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -2.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    2.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    1.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -2.1584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3126   -2.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -1.7459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7416   -2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -0.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7416   -0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    1.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4560    1.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    2.7916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4560    3.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    3.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0271    4.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 21  2  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 31  2  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  1  0  0  0
  4 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
>  <Name>
Rutin

> <MolecularFormula>
C27H30O16

> <MolecularWeight>
610.52

> <ExactMass>
610.1534

> <HeavyAtoms>
43

> <Rings>
5

> <AromaticRings>
3

> <MolecularVolume>
500.68

> <RotatableBonds>
6

> <HydrogenBondDonors>
10

> <HydrogenBondAcceptors>
16

> <SLogP>
2.36

> <SMR>
145.91

> <TPSA>
273.57

> <Fsp3Carbons>
0.44

> <Sp3Carbons>
12

> <MolecularComplexity>
47

$$$$
Temocapril
  NPC     12051113412D          

 32 34  0  0  1  0            999 V2000
   -2.0133   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -2.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -3.8469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1301   -3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -4.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -5.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8117   -4.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -4.8628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -5.6308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4890   -6.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -6.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -7.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -7.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -8.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   -7.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -5.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -6.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -5.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -5.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -6.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -6.3942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Name>
Temocapril

> <MolecularFormula>
C23H28N2O5S2

> <MolecularWeight>
476.61

> <ExactMass>
476.1440

> <HeavyAtoms>
32

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
429.43

> <RotatableBonds>
11

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
4.68

> <SMR>
128.83

> <TPSA>
95.94

> <Fsp3Carbons>
0.43

> <Sp3Carbons>
10

> <MolecularComplexity>
68

$$$$
Sulpiride
  NPC     12051113412D          

 23 24  0  0  0  0            999 V2000
    0.3896   -3.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -2.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    0.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    2.3291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325    3.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    2.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Name>
Sulpiride

> <MolecularFormula>
C15H23N3O4S

> <MolecularWeight>
341.43

> <ExactMass>
341.1409

> <HeavyAtoms>
23

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
308.55

> <RotatableBonds>
6

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
2.78

> <SMR>
89.00

> <TPSA>
101.73

> <Fsp3Carbons>
0.53

> <Sp3Carbons>
8

> <MolecularComplexity>
82

$$$$
Desoximetasone
  NPC     12051113412D          

 29 32  0  0  0  0            999 V2000
    2.4876    1.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7877    2.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2158    2.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4594    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    1.9337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8159    3.1460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7814    1.5195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    3.0971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9912    1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    3.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    3.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    3.3251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2922    3.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    2.6414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3031    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    4.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    4.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    5.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    2.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  9 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 16 18  1  0  0  0  0
 20 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Name>
Desoximetasone

> <MolecularFormula>
C22H29FO4

> <MolecularWeight>
376.46

> <ExactMass>
376.2050

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
370.39

> <RotatableBonds>
2

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
3.64

> <SMR>
100.00

> <TPSA>
74.60

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
49

$$$$
Omeprazole
  NPC     12051113412D          

 24 26  0  0  0  0            999 V2000
    4.7550    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405   -0.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    1.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -0.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.5279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    0.5279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -1.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -1.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 15 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Name>
Omeprazole

> <MolecularFormula>
C17H19N3O3S

> <MolecularWeight>
345.42

> <ExactMass>
345.1147

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
292.28

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
6

> <SLogP>
3.61

> <SMR>
93.09

> <TPSA>
77.10

> <Fsp3Carbons>
0.29

> <Sp3Carbons>
5

> <MolecularComplexity>
75

$$$$
Flumetasone
  NPC     12051113412D          

 31 34  0  0  1  0            999 V2000
    3.0429    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    0.1639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7329   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.2486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2339   -0.6611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2339   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4806   -2.7236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.6611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1981    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -0.2486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4226   -1.0715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    0.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1951    0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8896    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    0.8314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4625    1.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    2.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    2.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -1.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    0.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Name>
Flumetasone

> <MolecularFormula>
C22H28F2O5

> <MolecularWeight>
410.45

> <ExactMass>
410.1905

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
385.25

> <RotatableBonds>
2

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
5

> <SLogP>
3.27

> <SMR>
102.76

> <TPSA>
94.83

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
50

$$$$
Framycetin
  NPC     12051113412D          

 42 45  0  0  1  0            999 V2000
   -3.1472   -1.8911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -1.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -0.6536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1472   -0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    0.5839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4328    0.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.5839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6321   -0.2366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2452   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    0.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4079    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.2749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5573   -1.0285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2632   -1.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -1.6960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7066   -2.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -0.8561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0187   -0.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   -0.1886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0489    0.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.6513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3543   -0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6597   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    0.8238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3308    0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    1.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3609    2.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7200    2.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    0.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7931    1.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.9964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8617    1.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762    0.5839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2907    0.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -0.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2907   -0.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  6  0  0  0
 12 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  1  0  0  0
  5 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
>  <Name>
Framycetin

> <MolecularFormula>
C23H46N6O13

> <MolecularWeight>
614.64

> <ExactMass>
614.3123

> <HeavyAtoms>
42

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
537.29

> <RotatableBonds>
9

> <HydrogenBondDonors>
13

> <HydrogenBondAcceptors>
19

> <SLogP>
-2.60

> <SMR>
149.55

> <TPSA>
359.32

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
23

> <MolecularComplexity>
51

$$$$
Diflorasone
  NPC     12051113412D          

 31 34  0  0  0  0            999 V2000
    3.2036   -3.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -5.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -3.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -3.9462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6303   -4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422   -5.1819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0575   -4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -3.5300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0522   -3.9466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601   -2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409   -2.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7722   -2.7161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7615   -3.5370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1788   -3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1895   -2.7343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4839   -2.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4862   -5.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1927   -1.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -1.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -4.3549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7535   -4.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -6.0068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0227   -2.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -3.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514   -1.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
  2 18  2  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  1  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
  3  6  2  0  0  0  0
 19 21  1  0  0  0  0
  5  4  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
  9 23  1  6  0  0  0
 13 11  1  0  0  0  0
 14 24  1  6  0  0  0
 11 12  1  0  0  0  0
  7 25  1  6  0  0  0
 13 14  1  0  0  0  0
 16 26  1  1  0  0  0
  1  2  1  0  0  0  0
 13 27  1  1  0  0  0
  1  4  2  0  0  0  0
 10 28  1  1  0  0  0
  2  3  1  0  0  0  0
 12 29  1  1  0  0  0
  5  9  1  0  0  0  0
  5 30  1  1  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 31  1  6  0  0  0
M  END
>  <Name>
Diflorasone

> <MolecularFormula>
C22H28F2O5

> <MolecularWeight>
410.45

> <ExactMass>
410.1905

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
385.25

> <RotatableBonds>
2

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
5

> <SLogP>
3.27

> <SMR>
102.76

> <TPSA>
94.83

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
50

$$$$
Glybuthiazol
  NPC     12051113412D          

 20 21  0  0  0  0            999 V2000
   -0.0382   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    0.1860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    0.7991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    3.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -1.2660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
  8 20  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Name>
Glybuthiazol

> <MolecularFormula>
C12H16N4O2S2

> <MolecularWeight>
312.41

> <ExactMass>
312.0715

> <HeavyAtoms>
20

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
255.04

> <RotatableBonds>
3

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.30

> <SMR>
80.32

> <TPSA>
97.97

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
4

> <MolecularComplexity>
67

$$$$
Tipranavir
  NPC     12051113412D          

 42 45  0  0  0  0            999 V2000
    1.0188   -3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -4.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7323   -4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -4.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -4.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -4.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -4.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -5.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -5.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -6.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -5.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -5.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201   -5.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -2.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -4.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -3.0187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8705   -3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -4.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941   -3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805   -3.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041   -3.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -3.4238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -3.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8595   -2.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698   -1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -2.1718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5610   -0.9394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827   -2.5636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -4.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026   -4.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
 20 21  1  0  0  0  0
  3  4  1  0  0  0  0
 20 22  1  6  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  4  5  2  0  0  0  0
 21 24  2  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  2  0  0  0  0
  9 13  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
 13 14  1  0  0  0  0
 27 29  1  0  0  0  0
  2  7  1  1  0  0  0
 29 30  1  0  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
  1  2  1  0  0  0  0
 31 32  2  0  0  0  0
 15 16  1  0  0  0  0
 32 33  1  0  0  0  0
  7  8  1  0  0  0  0
 33 34  2  0  0  0  0
 16 17  2  0  0  0  0
 34 35  1  0  0  0  0
 17  9  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  1  6  1  0  0  0  0
 34 37  1  0  0  0  0
  6 18  2  0  0  0  0
 37 38  1  0  0  0  0
  8  9  1  0  0  0  0
 37 39  1  0  0  0  0
  4 19  1  0  0  0  0
 37 40  1  0  0  0  0
  2  3  1  0  0  0  0
 30 41  2  0  0  0  0
  5 20  1  0  0  0  0
 30 42  2  0  0  0  0
M  END
>  <Name>
Tipranavir

> <MolecularFormula>
C31H33F3N2O5S

> <MolecularWeight>
602.66

> <ExactMass>
602.2062

> <HeavyAtoms>
42

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
536.35

> <RotatableBonds>
11

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
8.69

> <SMR>
152.84

> <TPSA>
107.66

> <Fsp3Carbons>
0.35

> <Sp3Carbons>
11

> <MolecularComplexity>
85

$$$$
Ertapenem
  NPC     12051113412D          

 33 36  0  0  1  0            999 V2000
    4.8286   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -0.1915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8182    0.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.7748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6233   -0.7748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8387   -0.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5838    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -1.1873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4519    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    0.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757    0.4204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7042   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    1.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    0.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3115    1.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233   -1.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -2.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -3.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -2.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  6  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  8 27  2  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 29  1  1  0  0  0
 29 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Name>
Ertapenem

> <MolecularFormula>
C22H25N3O7S

> <MolecularWeight>
475.51

> <ExactMass>
475.1413

> <HeavyAtoms>
33

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
420.74

> <RotatableBonds>
7

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
10

> <SLogP>
2.37

> <SMR>
121.99

> <TPSA>
156.27

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
10

> <MolecularComplexity>
70

$$$$
Clinolamide
  NPC     12051113412D          

 26 26  0  0  0  0            999 V2000
   -2.5042   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1167   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2542   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9667   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6792   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  1  6  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
  8 10  1  0  0  0  0
 20 21  2  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Name>
Clinolamide

> <MolecularFormula>
C24H43NO

> <MolecularWeight>
361.60

> <ExactMass>
361.3345

> <HeavyAtoms>
26

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
423.27

> <RotatableBonds>
15

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
7.54

> <SMR>
114.89

> <TPSA>
29.10

> <Fsp3Carbons>
0.79

> <Sp3Carbons>
19

> <MolecularComplexity>
42

$$$$
Mazaticol
  NPC     12051113412D          

 27 30  0  0  1  0            999 V2000
    2.1468    0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.5574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2444   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6290   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -2.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2248   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -2.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -4.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -3.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -3.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -5.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   -4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -3.7450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -4.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   -4.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -5.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -5.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -5.3362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9  2  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Name>
Mazaticol

> <MolecularFormula>
C21H27NO3S2

> <MolecularWeight>
405.57

> <ExactMass>
405.1432

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
361.81

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
5.10

> <SMR>
110.64

> <TPSA>
49.77

> <Fsp3Carbons>
0.57

> <Sp3Carbons>
12

> <MolecularComplexity>
62

$$$$
Loperamide
  NPC     12051113412D          

 35 38  0  0  1  0            999 V2000
    2.1037   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -0.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    0.5283    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.0179    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1294    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4033    2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    2.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    3.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    4.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    4.9090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    4.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -3.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
>  <Name>
Loperamide

> <MolecularFormula>
C29H33ClN2O3

> <MolecularWeight>
493.04

> <ExactMass>
492.2180

> <HeavyAtoms>
35

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
465.30

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
5.95

> <SMR>
141.26

> <TPSA>
63.60

> <Fsp3Carbons>
0.34

> <Sp3Carbons>
10

> <MolecularComplexity>
74

$$$$
Cefazolin
  NPC     12051113412D          

 31 34  0  0  0  0            999 V2000
   -0.2481    0.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -0.7615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4664    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.7615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4664   -1.1740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -1.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.0635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -0.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    0.1405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    1.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -2.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    1.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531   -0.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -1.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -1.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 29  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
  4  5  1  0  0  0  0
  7 10  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
  2 27  1  1  0  0  0
  5 28  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Name>
Cefazolin

> <MolecularFormula>
C14H14N8O4S3

> <MolecularWeight>
454.51

> <ExactMass>
454.0300

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
337.09

> <RotatableBonds>
7

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
12

> <SLogP>
0.51

> <SMR>
104.88

> <TPSA>
156.09

> <Fsp3Carbons>
0.43

> <Sp3Carbons>
6

> <MolecularComplexity>
77

$$$$
Norgestimate
  NPC     12051113412D          

 31 34  0  0  0  0            999 V2000
    4.7174   -0.7464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5043   -0.4888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7174   -1.5438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0011   -0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    0.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -1.9531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5043   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -1.5438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0011   -2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.9531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3166   -3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -2.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -3.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -2.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -2.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -1.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -1.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  3  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  6 10  1  0  0  0  0
 11 15  1  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
  3 28  1  6  0  0  0
 15 29  1  6  0  0  0
 19 30  1  1  0  0  0
  1  2  1  0  0  0  0
  9 31  1  1  0  0  0
M  END
>  <Name>
Norgestimate

> <MolecularFormula>
C23H31NO3

> <MolecularWeight>
369.50

> <ExactMass>
369.2304

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
381.19

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
5.17

> <SMR>
104.63

> <TPSA>
58.89

> <Fsp3Carbons>
0.74

> <Sp3Carbons>
17

> <MolecularComplexity>
56

$$$$
Dronabinol
  NPC     12051113412D          

 25 27  0  0  0  0            999 V2000
   -1.1793   -0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4586    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -1.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8930    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -1.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
 12 18  1  0  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
M  END
>  <Name>
Dronabinol

> <MolecularFormula>
C21H30O2

> <MolecularWeight>
314.46

> <ExactMass>
314.2246

> <HeavyAtoms>
23

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
330.90

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
6.02

> <SMR>
95.78

> <TPSA>
31.53

> <Fsp3Carbons>
0.62

> <Sp3Carbons>
13

> <MolecularComplexity>
45

$$$$
Cephalothin
  NPC     12051113412D          

 28 30  0  0  0  0            999 V2000
    0.5107   -0.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -0.9349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2177    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -0.9349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2177   -1.3552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656    1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -0.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    0.2946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
  4  5  1  0  0  0  0
  7 11  1  0  0  0  0
 25 26  2  0  0  0  0
  2 27  1  1  0  0  0
  5 28  1  1  0  0  0
M  END
>  <Name>
Cephalothin

> <MolecularFormula>
C16H16N2O6S2

> <MolecularWeight>
396.44

> <ExactMass>
396.0450

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
330.66

> <RotatableBonds>
7

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
8

> <SLogP>
1.73

> <SMR>
96.34

> <TPSA>
113.01

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
6

> <MolecularComplexity>
64

$$$$
Dienogest
  NPC     12051113412D          

 25 28  0  0  1  0            999 V2000
    0.7257    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    0.7025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0700    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.5350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7845   -0.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5691   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5808    1.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    1.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    0.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Name>
Dienogest

> <MolecularFormula>
C20H25NO2

> <MolecularWeight>
311.42

> <ExactMass>
311.1885

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
320.50

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
4.12

> <SMR>
87.83

> <TPSA>
61.09

> <Fsp3Carbons>
0.70

> <Sp3Carbons>
14

> <MolecularComplexity>
46

$$$$
Icometasone enbutate
  NPC     12051113412D          

 39 42  0  0  0  0            999 V2000
    3.1378   -0.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295   -3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052   -2.6461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1042   -3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -3.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -2.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3162   -2.6466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3240   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -1.4085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0354   -1.4174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0248   -2.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4485   -2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.4357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7503   -1.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2462   -3.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    0.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -3.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -0.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -1.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -3.0545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -0.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 17 18  1  0  0  0  0
  8 12  1  0  0  0  0
  5 21  2  0  0  0  0
  9 10  1  0  0  0  0
 20 22  1  1  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 11 13  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
  4  7  2  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
 25 27  2  0  0  0  0
  6  9  2  0  0  0  0
 22 28  2  0  0  0  0
  8  7  1  0  0  0  0
 17 29  1  6  0  0  0
 20  1  1  6  0  0  0
 12 15  1  0  0  0  0
 16 30  1  1  0  0  0
 13 17  1  0  0  0  0
 15 31  1  1  0  0  0
 16 14  1  0  0  0  0
 13 32  1  1  0  0  0
 14 15  1  0  0  0  0
  8 33  1  1  0  0  0
 16 17  1  0  0  0  0
 12 34  1  6  0  0  0
  8  9  1  0  0  0  0
 19 35  1  6  0  0  0
  1  2  1  0  0  0  0
  2 36  2  0  0  0  0
  3 37  1  0  0  0  0
  2  3  1  0  0  0  0
 37 38  1  0  0  0  0
 15 39  1  6  0  0  0
M  END
>  <Name>
Icometasone enbutate

> <MolecularFormula>
C28H37ClO7

> <MolecularWeight>
521.04

> <ExactMass>
520.2228

> <HeavyAtoms>
36

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
504.42

> <RotatableBonds>
8

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
5.23

> <SMR>
135.04

> <TPSA>
106.97

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
20

> <MolecularComplexity>
51

$$$$
Nafcillin
  NPC     12051113412D          

 32 35  0  0  0  0            999 V2000
    1.6926    0.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4838    1.0080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8566    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4838   -0.3302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    1.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    2.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    1.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -1.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -2.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    1.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -0.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 22 24  2  0  0  0  0
 26 28  2  0  0  0  0
  2 30  1  1  0  0  0
  3 31  1  6  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Name>
Nafcillin

> <MolecularFormula>
C21H22N2O5S

> <MolecularWeight>
414.47

> <ExactMass>
414.1249

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
363.96

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
3.91

> <SMR>
112.64

> <TPSA>
95.94

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
8

> <MolecularComplexity>
70

$$$$
Ertiprotafib
  NPC     12051113412D          

 36 40  0  0  0  0            999 V2000
    1.5414   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -1.9697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2559   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -3.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -1.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -2.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142   -1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347   -2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8702   -1.2842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622   -2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    0.5053    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  3  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 28 33  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  2  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 26 36  1  0  0  0  0
 16 27  1  0  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Name>
Ertiprotafib

> <MolecularFormula>
C31H27BrO3S

> <MolecularWeight>
559.51

> <ExactMass>
558.0864

> <HeavyAtoms>
36

> <Rings>
5

> <AromaticRings>
5

> <MolecularVolume>
458.40

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
9.08

> <SMR>
154.12

> <TPSA>
46.53

> <Fsp3Carbons>
0.19

> <Sp3Carbons>
6

> <MolecularComplexity>
51

$$$$
Pifarnine
  NPC     12051113412D          

 31 33  0  0  0  0            999 V2000
   14.7838    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0693    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0693   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3549    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6404    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Name>
Pifarnine

> <MolecularFormula>
C27H40N2O2

> <MolecularWeight>
424.62

> <ExactMass>
424.3090

> <HeavyAtoms>
31

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
451.42

> <RotatableBonds>
10

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
7.38

> <SMR>
132.15

> <TPSA>
29.08

> <Fsp3Carbons>
0.56

> <Sp3Carbons>
15

> <MolecularComplexity>
56

$$$$
Amrubicin
  NPC     12051113412D          

 35 39  0  0  1  0            999 V2000
    1.0488   -3.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8612   -2.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Name>
Amrubicin

> <MolecularFormula>
C25H25NO9

> <MolecularWeight>
483.47

> <ExactMass>
483.1529

> <HeavyAtoms>
35

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
423.81

> <RotatableBonds>
3

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
10

> <SLogP>
2.06

> <SMR>
121.73

> <TPSA>
178.68

> <Fsp3Carbons>
0.40

> <Sp3Carbons>
10

> <MolecularComplexity>
63

$$$$
Aceneuramic
  NPC     12051113412D          

 21 21  0  0  0  0            999 V2000
    0.2623    0.0103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1622   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1484    0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9869   -0.6902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2416   -1.4181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    0.7350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5079    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    0.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    1.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -2.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -2.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    1.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    1.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Name>
Aceneuramic

> <MolecularFormula>
C11H19NO9

> <MolecularWeight>
309.27

> <ExactMass>
309.1060

> <HeavyAtoms>
21

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
271.33

> <RotatableBonds>
5

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
10

> <SLogP>
-1.87

> <SMR>
68.35

> <TPSA>
178.85

> <Fsp3Carbons>
0.82

> <Sp3Carbons>
9

> <MolecularComplexity>
53

$$$$
Mibolerone
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
    0.3112   -0.2626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0248    0.1513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4025    0.1513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3112   -1.0904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0248    0.9677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8184   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -0.2626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4025    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    1.2275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0334    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -1.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -0.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -0.6737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 12 17  1  6  0  0  0
 12 18  1  1  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 12 14  1  0  0  0  0
 20 21  1  0  0  0  0
  3 23  1  6  0  0  0
  7 24  1  1  0  0  0
  1 25  1  1  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Name>
Mibolerone

> <MolecularFormula>
C20H30O2

> <MolecularWeight>
302.45

> <ExactMass>
302.2246

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
317.42

> <RotatableBonds>
0

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.41

> <SMR>
87.78

> <TPSA>
37.30

> <Fsp3Carbons>
0.85

> <Sp3Carbons>
17

> <MolecularComplexity>
41

$$$$
Azlocillin
  NPC     12051113412D          

 34 37  0  0  0  0            999 V2000
    2.1861   -0.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    0.4366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6242   -0.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    0.4366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9148    0.8860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -0.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -1.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -0.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    1.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548   -0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236    1.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    1.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    1.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 24 27  2  0  0  0  0
 30 32  1  0  0  0  0
  2 33  1  6  0  0  0
  5 34  1  6  0  0  0
M  END
>  <Name>
Azlocillin

> <MolecularFormula>
C20H23N5O6S

> <MolecularWeight>
461.49

> <ExactMass>
461.1369

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
399.35

> <RotatableBonds>
7

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
11

> <SLogP>
1.81

> <SMR>
116.51

> <TPSA>
148.15

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
9

> <MolecularComplexity>
76

$$$$
Talampicillin
  NPC     12051113412D          

 34 38  0  0  1  0            999 V2000
    0.9199   -4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -4.4410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -4.1861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7878   -4.1861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3711   -4.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -3.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -5.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -4.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -5.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285   -5.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420   -4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587   -3.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -2.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -3.3611    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  6  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 25 34  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Name>
Talampicillin

> <MolecularFormula>
C24H23N3O6S

> <MolecularWeight>
481.52

> <ExactMass>
481.1308

> <HeavyAtoms>
34

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
418.01

> <RotatableBonds>
6

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
9

> <SLogP>
2.79

> <SMR>
124.13

> <TPSA>
130.10

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
8

> <MolecularComplexity>
62

$$$$
Carfecillin
  NPC     12051113412D          

 32 35  0  0  1  0            999 V2000
   -4.2838    2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.2345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    1.7852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7045    1.5717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9900    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.9883    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5388    0.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9881    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    0.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -0.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  5 28  1  6  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Name>
Carfecillin

> <MolecularFormula>
C23H22N2O6S

> <MolecularWeight>
454.50

> <ExactMass>
454.1199

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
402.07

> <RotatableBonds>
7

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
8

> <SLogP>
3.15

> <SMR>
118.97

> <TPSA>
113.01

> <Fsp3Carbons>
0.30

> <Sp3Carbons>
7

> <MolecularComplexity>
63

$$$$
Medrogestone
  NPC     12051113412D          

 28 31  0  0  0  0            999 V2000
    0.2249   -0.6087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9205   -0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4647   -0.1559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2249   -1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    0.5727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3028   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.6087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4647    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    1.0014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2309    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    0.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -1.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -0.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
  9 17  1  0  0  0  0
 10 18  1  1  0  0  0
 10 19  1  6  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 21 24  1  0  0  0  0
  1 26  1  1  0  0  0
  2 27  1  6  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Name>
Medrogestone

> <MolecularFormula>
C23H32O2

> <MolecularWeight>
340.50

> <ExactMass>
340.2402

> <HeavyAtoms>
25

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
364.04

> <RotatableBonds>
1

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
5.28

> <SMR>
100.02

> <TPSA>
34.14

> <Fsp3Carbons>
0.74

> <Sp3Carbons>
17

> <MolecularComplexity>
34

$$$$
Megestrol
  NPC     12051113412D          

 25 28  0  0  1  0            999 V2000
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -3.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
>  <Name>
Megestrol

> <MolecularFormula>
C22H30O3

> <MolecularWeight>
342.47

> <ExactMass>
342.2195

> <HeavyAtoms>
25

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
355.53

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
4.29

> <SMR>
97.38

> <TPSA>
54.37

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
42

$$$$
Hydrocortisone valerate
  NPC     12051113412D          

 35 38  0  0  0  0            999 V2000
    0.9278    0.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1537    0.3443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4116   -0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    1.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5693    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    1.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -0.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2722    0.3443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0738    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    2.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -0.4696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5693   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    0.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2722   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -2.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -1.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
  6  9  1  0  0  0  0
 18 14  1  0  0  0  0
 23 25  1  0  0  0  0
 30 31  1  0  0  0  0
  6 33  1  6  0  0  0
 18 34  1  6  0  0  0
 13 35  1  1  0  0  0
M  END
>  <Name>
Hydrocortisone valerate

> <MolecularFormula>
C26H38O6

> <MolecularWeight>
446.58

> <ExactMass>
446.2668

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
451.10

> <RotatableBonds>
7

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
4.38

> <SMR>
120.05

> <TPSA>
100.90

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
21

> <MolecularComplexity>
48

$$$$
Promestriene
  NPC     12051113412D          

 24 27  0  0  1  0            999 V2000
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 14 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Name>
Promestriene

> <MolecularFormula>
C22H32O2

> <MolecularWeight>
328.49

> <ExactMass>
328.2402

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
338.48

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
5.92

> <SMR>
98.64

> <TPSA>
18.46

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
41

$$$$
Trospectomycin
  NPC     12051113412D          

 27 29  0  0  0  0            999 V2000
    0.5469   -0.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8810   -0.3758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8810    0.4635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5469    0.4635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1628   -0.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    0.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5908    0.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3090    0.4635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3090   -0.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2609   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    0.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5469   -1.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -1.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -1.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    0.8476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    1.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -0.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    1.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  6  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
  1 15  1  1  0  0  0
 16 11  2  0  0  0  0
  7 17  1  1  0  0  0
  9 18  1  1  0  0  0
  8 19  1  6  0  0  0
 10 20  1  1  0  0  0
 14 21  1  6  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
  4 27  1  1  0  0  0
  3  6  1  1  0  0  0
 12 14  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Name>
Trospectomycin

> <MolecularFormula>
C17H30N2O7

> <MolecularWeight>
374.43

> <ExactMass>
374.2053

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
346.47

> <RotatableBonds>
5

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
9

> <SLogP>
0.82

> <SMR>
94.82

> <TPSA>
135.72

> <Fsp3Carbons>
0.94

> <Sp3Carbons>
16

> <MolecularComplexity>
58

$$$$
Daunorubicin
  NPC     12051113412D          

 38 42  0  0  0  0            999 V2000
    0.8503    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.1122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1358    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    2.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    1.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2796    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -0.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2931    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    2.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -3.4724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3361   -2.7111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7221    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -3.4642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3932   -4.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -4.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  1  0  0  0
  9 16  1  6  0  0  0
 17 11  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  6  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  6  0  0  0
 36 38  1  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
 19 25  2  0  0  0  0
 29 32  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Name>
Daunorubicin

> <MolecularFormula>
C27H29NO10

> <MolecularWeight>
527.52

> <ExactMass>
527.1791

> <HeavyAtoms>
38

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
467.20

> <RotatableBonds>
4

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
11

> <SLogP>
2.46

> <SMR>
132.90

> <TPSA>
187.91

> <Fsp3Carbons>
0.44

> <Sp3Carbons>
12

> <MolecularComplexity>
63

$$$$
Pantoprazole
  NPC     12051113412D          

 26 28  0  0  0  0            999 V2000
   -5.1659   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
  7 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Name>
Pantoprazole

> <MolecularFormula>
C16H15F2N3O4S

> <MolecularWeight>
383.37

> <ExactMass>
383.0751

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
295.91

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
3.59

> <SMR>
90.25

> <TPSA>
86.33

> <Fsp3Carbons>
0.25

> <Sp3Carbons>
4

> <MolecularComplexity>
76

$$$$
Anagestone
  NPC     12051113412D          

 24 27  0  0  1  0            999 V2000
    0.6240    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    1.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0904    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.5501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8049    0.1376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5895    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.9424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6012   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.6874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7462   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    0.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3385    0.5501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3385   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Name>
Anagestone

> <MolecularFormula>
C22H34O2

> <MolecularWeight>
330.50

> <ExactMass>
330.2559

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
352.02

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
5.19

> <SMR>
97.01

> <TPSA>
37.30

> <Fsp3Carbons>
0.86

> <Sp3Carbons>
19

> <MolecularComplexity>
42

$$$$
Desonide
  NPC     12051113412D          

 33 37  0  0  0  0            999 V2000
    3.1280   -5.7824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4051   -6.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8483   -6.1846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9168   -5.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -7.0101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6795   -5.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -7.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -5.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -4.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -7.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9645   -6.1846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5782   -5.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -4.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -7.0101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6795   -8.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -5.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -7.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9645   -8.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -8.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -7.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -6.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -8.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -7.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -8.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -8.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -7.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -7.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -5.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -4.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -4.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -6.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  1  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 12 15  1  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
  5 27  1  6  0  0  0
 15 28  1  6  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
 29 30  2  0  0  0  0
  1  3  1  0  0  0  0
 29 31  1  0  0  0  0
  1  4  1  6  0  0  0
 31 32  1  0  0  0  0
 11 33  1  1  0  0  0
M  END
>  <Name>
Desonide

> <MolecularFormula>
C24H32O6

> <MolecularWeight>
416.51

> <ExactMass>
416.2199

> <HeavyAtoms>
30

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
404.14

> <RotatableBonds>
2

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.76

> <SMR>
110.79

> <TPSA>
97.20

> <Fsp3Carbons>
0.75

> <Sp3Carbons>
18

> <MolecularComplexity>
52

$$$$
Cicortonide
  NPC     12051113412D          

 42 46  0  0  0  0            999 V2000
    3.9927   -3.8056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7076   -3.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076   -5.0450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9927   -4.6333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9949   -6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056   -5.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -5.0488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5683   -4.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -5.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -5.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -6.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -3.8056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4231   -4.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8491   -4.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485   -3.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1329   -3.3964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1305   -2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339   -1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901   -3.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -2.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -6.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -5.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -5.8893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -7.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -3.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -4.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -5.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -5.4609    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689   -2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971   -2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -2.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468    0.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -7.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1  4  1  0  0  0  0
 20 21  1  0  0  0  0
  1  2  1  0  0  0  0
 21 22  1  0  0  0  0
  3 14  1  0  0  0  0
 16 23  1  6  0  0  0
 23 37  1  0  0  0  0
  7 12  1  0  0  0  0
 37 24  1  0  0  0  0
  8  9  1  0  0  0  0
 17 25  1  6  0  0  0
  9 10  1  0  0  0  0
 11 26  1  0  0  0  0
 10 11  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
  3  6  1  0  0  0  0
  5 30  1  0  0  0  0
  4  8  1  0  0  0  0
  8 31  1  1  0  0  0
  7  5  2  0  0  0  0
 13 32  1  1  0  0  0
  5  6  1  0  0  0  0
  1 33  1  1  0  0  0
  7  8  1  0  0  0  0
  3 34  1  1  0  0  0
 15 16  1  0  0  0  0
 14 35  1  6  0  0  0
 16 17  1  0  0  0  0
  4 36  1  6  0  0  0
 17 13  1  0  0  0  0
 25 37  1  0  0  0  0
 14 15  1  0  0  0  0
 37 38  1  0  0  0  0
 13  2  1  0  0  0  0
 18 39  2  0  0  0  0
 17 18  1  1  0  0  0
 21 40  2  0  0  0  0
  3  4  1  0  0  0  0
 30 41  3  0  0  0  0
 16 42  1  1  0  0  0
M  END
>  <Name>
Cicortonide

> <MolecularFormula>
C29H37ClFNO7

> <MolecularWeight>
566.06

> <ExactMass>
565.2243

> <HeavyAtoms>
39

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
526.43

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
8

> <SLogP>
6.57

> <SMR>
141.96

> <TPSA>
119.22

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
22

> <MolecularComplexity>
59

$$$$
Loteprednol etabonate
  NPC     12051113412D          

 35 38  0  0  0  0            999 V2000
    3.5989    0.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9348    0.2753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0889   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222    0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -0.5283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2414    0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229    1.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    1.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -0.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5276    0.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8166    0.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -0.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.6053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2849   -1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    3.2212    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -1.0360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5908   -2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -1.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -1.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -0.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
  6  9  1  0  0  0  0
 14 18  1  0  0  0  0
 24 26  1  0  0  0  0
 30 31  1  0  0  0  0
  6 33  1  6  0  0  0
 18 34  1  6  0  0  0
 13 35  1  1  0  0  0
M  END
>  <Name>
Loteprednol etabonate

> <MolecularFormula>
C24H31ClO7

> <MolecularWeight>
466.95

> <ExactMass>
466.1758

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
437.86

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
4.77

> <SMR>
117.17

> <TPSA>
99.13

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
17

> <MolecularComplexity>
51

$$$$
Dexverapamil
  NPC     12051113412D          

 33 34  0  0  0  0            999 V2000
   -2.3710   -2.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -3.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -4.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -1.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490   -1.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585   -1.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4765   -1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820   -2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -2.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861   -0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944   -3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -4.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -2.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -3.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  8  9  1  0  0  0  0
 16 19  1  0  0  0  0
  4  5  2  0  0  0  0
 19 20  1  0  0  0  0
  5 10  1  0  0  0  0
 19 21  1  0  0  0  0
  2  3  2  0  0  0  0
 16 22  1  6  0  0  0
 10 11  1  0  0  0  0
 17 23  2  0  0  0  0
  5  6  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  2  0  0  0  0
  1  2  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
 27 17  1  0  0  0  0
  6  7  2  0  0  0  0
 22 28  3  0  0  0  0
 13 14  1  0  0  0  0
 24 29  1  0  0  0  0
  7  2  1  0  0  0  0
 29 30  1  0  0  0  0
 14 15  1  0  0  0  0
 25 31  1  0  0  0  0
  3  4  1  0  0  0  0
 31 32  1  0  0  0  0
 15 16  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
>  <Name>
Dexverapamil

> <MolecularFormula>
C27H38N2O4

> <MolecularWeight>
454.60

> <ExactMass>
454.2832

> <HeavyAtoms>
33

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
465.18

> <RotatableBonds>
13

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
5.66

> <SMR>
132.64

> <TPSA>
63.95

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
14

> <MolecularComplexity>
49

$$$$
