Monoxerutin
  NPC     12051113412D          

 46 50  0  0  1  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
   -1.4289    0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    1.4289    0.8250    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   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    1.2375    0.0000 C   0  0  2  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
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   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
  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
 11 12  2  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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 14 26  1  0  0  0  0
 12 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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  6  0  0  0
  4 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
>  <Name>
Monoxerutin

> <MolecularFormula>
C29H34O17

> <MolecularWeight>
654.57

> <ExactMass>
654.1796

> <HeavyAtoms>
46

> <Rings>
5

> <AromaticRings>
3

> <MolecularVolume>
544.07

> <RotatableBonds>
9

> <HydrogenBondDonors>
10

> <HydrogenBondAcceptors>
17

> <SLogP>
2.60

> <SMR>
157.81

> <TPSA>
282.80

> <Fsp3Carbons>
0.48

> <Sp3Carbons>
14

> <MolecularComplexity>
52

$$$$
Glimepiride
  NPC     12051113412D          

 34 36  0  0  0  0            999 V2000
   -3.6360   -2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -1.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -1.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.1261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -1.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994   -0.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -0.1261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8573    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    0.6989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2862    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  1  5  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
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  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
 16  2  1  0  0  0  0
  3 17  2  0  0  0  0
 16 18  2  0  0  0  0
  5 19  1  0  0  0  0
  2  3  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3  4  1  0  0  0  0
  6 22  2  0  0  0  0
  4  5  2  0  0  0  0
  6 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
 25 27  1  0  0  0  0
 30 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  6  0  0  0
 28 27  1  1  0  0  0
M  END
>  <Name>
Glimepiride

> <MolecularFormula>
C24H34N4O5S

> <MolecularWeight>
490.62

> <ExactMass>
490.2250

> <HeavyAtoms>
34

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
463.76

> <RotatableBonds>
10

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
5.01

> <SMR>
130.06

> <TPSA>
124.68

> <Fsp3Carbons>
0.54

> <Sp3Carbons>
13

> <MolecularComplexity>
82

$$$$
Zofenoprilat
  NPC     12051113412D          

 21 22  0  0  1  0            999 V2000
    0.3298   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -1.5370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7321   -2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -2.9347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -1.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -0.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.9407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7742    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    0.5282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0841    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    1.4256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.5750    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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  6  0  0  0
 15 16  1  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
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
M  END
>  <Name>
Zofenoprilat

> <MolecularFormula>
C15H19NO3S2

> <MolecularWeight>
325.45

> <ExactMass>
325.0806

> <HeavyAtoms>
21

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
293.63

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
3.54

> <SMR>
88.86

> <TPSA>
57.61

> <Fsp3Carbons>
0.47

> <Sp3Carbons>
7

> <MolecularComplexity>
55

$$$$
Butirosin
  NPC     12051113412D          

 38 40  0  0  0  0            999 V2000
    2.1062   -0.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6084    0.4515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4920   -1.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -0.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5821    0.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    1.1124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1730   -2.8610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5756    0.4515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5718   -0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    0.4165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0819    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    1.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -3.6929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3805    0.4515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    1.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9847   -2.8610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5687   -3.6929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2313   -4.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    1.0775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8634   -0.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4871   -0.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -4.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    1.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    0.4165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2366    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -0.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -2.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    0.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    0.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    2.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    2.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  6  0  0  0
 18 25  1  1  0  0  0
 19 26  1  6  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  1  0  0  0
 23 31  1  1  0  0  0
 25 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 29 35  1  6  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 11  1  0  0  0  0
 18 19  1  0  0  0  0
 23 29  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  5  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Name>
Butirosin

> <MolecularFormula>
C21H41N5O12

> <MolecularWeight>
555.58

> <ExactMass>
555.2752

> <HeavyAtoms>
38

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
492.62

> <RotatableBonds>
10

> <HydrogenBondDonors>
12

> <HydrogenBondAcceptors>
17

> <SLogP>
-2.63

> <SMR>
134.57

> <TPSA>
315.85

> <Fsp3Carbons>
0.95

> <Sp3Carbons>
20

> <MolecularComplexity>
58

$$$$
Quinapril
  NPC     12051113412D          

 32 34  0  0  0  0            999 V2000
   -0.5049   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -3.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -3.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -2.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.8124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6284   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -3.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -2.6371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4844   -3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -1.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -1.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2029   -1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6322   -1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422   -3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588   -2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571   -1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364   -0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
  4  1  1  0  0  0  0
 16 17  1  0  0  0  0
  5 10  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
 19 20  2  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  2  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2  6  1  0  0  0  0
 16 25  1  6  0  0  0
 11 12  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 11 13  1  0  0  0  0
 26 28  1  0  0  0  0
  5  3  1  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
  9 30  1  1  0  0  0
  1  2  2  0  0  0  0
 30 31  1  0  0  0  0
 13 15  1  1  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Name>
Quinapril

> <MolecularFormula>
C25H30N2O5

> <MolecularWeight>
438.52

> <ExactMass>
438.2155

> <HeavyAtoms>
32

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
424.37

> <RotatableBonds>
10

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
3.71

> <SMR>
121.93

> <TPSA>
95.94

> <Fsp3Carbons>
0.40

> <Sp3Carbons>
10

> <MolecularComplexity>
60

$$$$
Fludarabine
  NPC     12051113412D          

 24 26  0  0  1  0            999 V2000
    0.9794   -3.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -2.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -2.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.8509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -0.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -0.2238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2897    0.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    1.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5197    1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    2.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    2.8518    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    3.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    3.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.8561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2267    1.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.0311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2267   -0.4538    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  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  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
 17 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Name>
Fludarabine

> <MolecularFormula>
C10H13FN5O7P

> <MolecularWeight>
365.21

> <ExactMass>
365.0537

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
254.55

> <RotatableBonds>
4

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
12

> <SLogP>
-0.24

> <SMR>
75.36

> <TPSA>
188.14

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
5

> <MolecularComplexity>
79

$$$$
Euprocin 
  NPC     12051113412D          

 29 32  0  0  0  0            999 V2000
   -0.7919   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -1.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042   -2.3542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6083   -1.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3253   -2.3484    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.0357   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -1.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3184   -0.6986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6018   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6  4  2  0  0  0  0
 10 17  1  0  0  0  0
  5  1  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1  2  1  0  0  0  0
  5 10  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
 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 10  2  0  0  0  0
 19 24  1  6  0  0  0
 22 29  1  6  0  0  0
  2  3  2  0  0  0  0
 17 25  1  6  0  0  0
  2 11  1  0  0  0  0
 18 26  1  1  0  0  0
  3  4  1  0  0  0  0
 21 27  1  1  0  0  0
 11 12  1  0  0  0  0
 27 28  1  0  0  0  0
  5  6  1  0  0  0  0
 24 29  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Name>
Euprocin

> <MolecularFormula>
C24H34N2O2

> <MolecularWeight>
382.54

> <ExactMass>
382.2620

> <HeavyAtoms>
28

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
375.10

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
5.95

> <SMR>
115.50

> <TPSA>
45.59

> <Fsp3Carbons>
0.62

> <Sp3Carbons>
15

> <MolecularComplexity>
62

$$$$
Tubocurarine 
  NPC     12051113412D          

 47 53  0  0  0  0            999 V2000
    3.7565   -4.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -3.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0312   -4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -4.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -2.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -3.1033    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0451   -5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -4.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -5.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -5.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905   -4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -3.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -6.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905   -5.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019   -4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -2.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -7.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157   -5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236   -4.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236   -5.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409   -2.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349   -5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523   -3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918   -1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7705   -5.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0523   -4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7567   -3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7705   -4.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854   -5.9106    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.4819   -3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7567   -2.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819   -4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1863   -5.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854   -6.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2037   -4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -3.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1113   -5.0881    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  2  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
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 25 28  2  0  0  0  0
 27 30  2  0  0  0  0
 35 37  1  0  0  0  0
 39 41  1  0  0  0  0
 42 45  1  0  0  0  0
  3 46  1  1  0  0  0
 34 47  1  6  0  0  0
 29 32  1  0  0  0  0
M  CHG  2   8   1  38   1
M  END
>  <Name>
Tubocurarine

> <MolecularFormula>
C37H42N2O6+2

> <MolecularWeight>
610.74

> <ExactMass>
610.3043

> <HeavyAtoms>
45

> <Rings>
8

> <AromaticRings>
4

> <MolecularVolume>
560.44

> <RotatableBonds>
2

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
8

> <SLogP>
5.85

> <SMR>
174.49

> <TPSA>
85.96

> <Fsp3Carbons>
0.35

> <Sp3Carbons>
13

> <MolecularComplexity>
63

$$$$
Fradafiban
  NPC     12051113412D          

 27 29  0  0  0  0            999 V2000
   -1.0752   -2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2500   -2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -2.0371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6626   -1.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -3.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -2.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758   -0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017   -0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181    0.4793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    1.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  1  7  1  6  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8  9  1  0  0  0  0
 16 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  2  0  0  0  0
  8 10  2  0  0  0  0
 20 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  2  0  0  0  0
  3 11  1  1  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 12  1  0  0  0  0
 22 25  1  0  0  0  0
  5  6  2  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Name>
Fradafiban

> <MolecularFormula>
C20H21N3O4

> <MolecularWeight>
367.40

> <ExactMass>
367.1532

> <HeavyAtoms>
27

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
340.08

> <RotatableBonds>
7

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
7

> <SLogP>
2.57

> <SMR>
101.68

> <TPSA>
125.50

> <Fsp3Carbons>
0.25

> <Sp3Carbons>
5

> <MolecularComplexity>
61

$$$$
Sorbitan monolaurate
  NPC     12051113412D          

 24 24  0  0  1  0            999 V2000
   -7.2549    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.3664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7215    1.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.0265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5781   -0.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -0.2682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6001   -0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    0.3295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3631    1.1409    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
 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
 16 17  1  6  0  0  0
 16 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
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Name>
Sorbitan monolaurate

> <MolecularFormula>
C18H34O6

> <MolecularWeight>
346.46

> <ExactMass>
346.2355

> <HeavyAtoms>
24

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
357.70

> <RotatableBonds>
14

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
6

> <SLogP>
3.65

> <SMR>
93.59

> <TPSA>
98.29

> <Fsp3Carbons>
0.94

> <Sp3Carbons>
17

> <MolecularComplexity>
45

$$$$
Rescinnamine
  NPC     12051113412D          

 49 54  0  0  0  0            999 V2000
   -3.0980    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    0.9944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3412    1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522    0.6982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    1.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    1.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.0839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7378    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    0.6850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9325   -0.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5951    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4154   -0.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3744   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    0.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151   -0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    0.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    1.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -1.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   -1.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328   -2.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -1.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044   -3.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4888    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  2  0  0  0  0
 24 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
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 12 15  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 31 32  2  0  0  0  0
  2 33  1  1  0  0  0
 12 34  1  6  0  0  0
 15 35  1  6  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
  5 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
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  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
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 41  1  0  0  0  0
 30 39  1  0  0  0  0
 32 37  1  0  0  0  0
 16 40  1  1  0  0  0
 20 36  1  6  0  0  0
 31 38  1  0  0  0  0
 38 42  1  0  0  0  0
 36 43  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  2  0  0  0  0
 44 46  1  0  0  0  0
 37 47  1  0  0  0  0
 39 48  1  0  0  0  0
 41 49  1  0  0  0  0
M  STY  6   1 SUP   2 SUP   3 SUP   4 SUP   5 SUP   6 SUP
M  SAL   1  2  38  42
M  SBL   1  1  46
M  SMT   1 OMe
M  SAL   2  2  36  43
M  SBL   2  1  45
M  SMT   2 OMe
M  SAL   3  4  40  44  45  46
M  SBL   3  1  44
M  SMT   3 MeOO^C
M  SAL   4  2  37  47
M  SBL   4  1  43
M  SMT   4 OMe
M  SAL   5  2  39  48
M  SBL   5  1  42
M  SMT   5 OMe
M  SAL   6  2  41  49
M  SBL   6  1  41
M  SMT   6 ^OMe
M  END
>  <Name>
Rescinnamine

> <MolecularFormula>
C35H42N2O9

> <MolecularWeight>
634.72

> <ExactMass>
634.2890

> <HeavyAtoms>
46

> <Rings>
6

> <AromaticRings>
2

> <MolecularVolume>
592.81

> <RotatableBonds>
11

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
11

> <SLogP>
5.83

> <SMR>
173.56

> <TPSA>
114.02

> <Fsp3Carbons>
0.49

> <Sp3Carbons>
17

> <MolecularComplexity>
66

$$$$
Syrosingopine
  NPC     12051113412D          

 48 53  0  0  1  0            999 V2000
    6.0037   -4.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -3.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   -2.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -3.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   -2.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -1.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   -0.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -1.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -2.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -3.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024   -0.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.4659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2879    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    0.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4266    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    2.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    3.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    3.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    1.5966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8555    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    0.3591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1410   -0.4659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4266   -0.8784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4266   -1.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -1.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -0.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -0.8784    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
  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
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  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  2  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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 27 37  1  0  0  0  0
 30 37  2  0  0  0  0
 28 38  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  1  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 41 45  1  1  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Name>
Syrosingopine

> <MolecularFormula>
C35H42N2O11

> <MolecularWeight>
666.71

> <ExactMass>
666.2789

> <HeavyAtoms>
48

> <Rings>
6

> <AromaticRings>
3

> <MolecularVolume>
599.49

> <RotatableBonds>
13

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
13

> <SLogP>
5.97

> <SMR>
174.21

> <TPSA>
144.08

> <Fsp3Carbons>
0.51

> <Sp3Carbons>
18

> <MolecularComplexity>
71

$$$$
Cortodoxone
  NPC     12051113412D          

 28 31  0  0  0  0            999 V2000
    3.0942    2.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3801    1.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0934    3.1081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8790    2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    2.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3808    1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778    3.3637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3786    3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    2.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    1.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6645    3.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    4.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    3.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    2.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    4.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    4.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    2.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    1.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    1.4581    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
  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
  7 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 22 24  1  0  0  0  0
  2 26  1  1  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
M  END
>  <Name>
Cortodoxone

> <MolecularFormula>
C21H30O4

> <MolecularWeight>
346.46

> <ExactMass>
346.2144

> <HeavyAtoms>
25

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
349.66

> <RotatableBonds>
2

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
3.38

> <SMR>
94.75

> <TPSA>
74.60

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
17

> <MolecularComplexity>
48

$$$$
Tocopheryl succinate
  NPC     12051113412D          

 38 39  0  0  1  0            999 V2000
    7.3487    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.3491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -0.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8882    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -1.3400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0376   -1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706   -0.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3140    1.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    3.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706   -1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -2.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -1.7525    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  6  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  6  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  6  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  2  0  0  0  0
 26 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
 30 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 21 37  2  0  0  0  0
 37 38  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
>  <Name>
Tocopheryl succinate

> <MolecularFormula>
C33H54O5

> <MolecularWeight>
530.78

> <ExactMass>
530.3971

> <HeavyAtoms>
38

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
574.59

> <RotatableBonds>
17

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
9.19

> <SMR>
155.74

> <TPSA>
74.90

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
25

> <MolecularComplexity>
47

$$$$
Pentigetide
  NPC     12051113412D          

 41 41  0  0  1  0            999 V2000
   -5.5203   -0.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7185   -1.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5111   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1056   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074    0.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8982   -0.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -2.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313   -1.4333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -2.0053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9350   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -3.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461   -0.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -2.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -2.1197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3590   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -3.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -2.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -2.9697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4537   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -4.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -4.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -5.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0291   -5.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -6.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -7.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -7.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -8.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -7.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -5.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -6.2679    0.0000 O   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
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  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
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 23 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Name>
Pentigetide

> <MolecularFormula>
C22H36N8O11

> <MolecularWeight>
588.57

> <ExactMass>
588.2504

> <HeavyAtoms>
41

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
540.37

> <RotatableBonds>
18

> <HydrogenBondDonors>
11

> <HydrogenBondAcceptors>
19

> <SLogP>
-2.67

> <SMR>
140.91

> <TPSA>
327.66

> <Fsp3Carbons>
0.64

> <Sp3Carbons>
14

> <MolecularComplexity>
60

$$$$
Vinpocetine
  NPC     12051113412D          

 26 30  0  0  1  0            999 V2000
    5.3839   -3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -3.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -1.5619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3473   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -0.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.8721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4472   -1.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.6491    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  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  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  2  0  0  0  0
 19 18  1  6  0  0  0
  8 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
  6 20  1  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
 22 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
 21 26  1  0  0  0  0
M  END
>  <Name>
Vinpocetine

> <MolecularFormula>
C22H26N2O2

> <MolecularWeight>
350.45

> <ExactMass>
350.1994

> <HeavyAtoms>
26

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
329.30

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
5.00

> <SMR>
104.29

> <TPSA>
34.47

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
11

> <MolecularComplexity>
58

$$$$
Tropabazate
  NPC     12051113412D          

 22 24  0  0  0  0            999 V2000
    4.2748   -8.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707   -9.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589   -8.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -7.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -6.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -5.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -5.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419   -6.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -7.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -6.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3820   -7.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -8.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603   -8.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2134   -8.7449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0384   -8.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -8.0253    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.2718   -8.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836   -8.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954   -8.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -7.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4072   -8.1044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 11 17  1  1  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 11  1  0  0  0  0
 20 22  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Name>
Tropabazate

> <MolecularFormula>
C15H19N3O4

> <MolecularWeight>
305.33

> <ExactMass>
305.1376

> <HeavyAtoms>
22

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
275.04

> <RotatableBonds>
6

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
2.64

> <SMR>
79.48

> <TPSA>
93.89

> <Fsp3Carbons>
0.47

> <Sp3Carbons>
7

> <MolecularComplexity>
60

$$$$
Betamethasone dipropionate
  NPC     12051113412D          

 38 41  0  0  0  0            999 V2000
    4.8536   -5.9293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5317   -6.3017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1368   -6.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501   -5.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8748   -6.4915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -5.8696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5317   -7.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -7.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -5.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -5.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966   -4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -4.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -5.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0636   -6.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -7.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -7.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -6.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -4.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1732   -4.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5204   -5.4093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7069   -7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588   -3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -4.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3355   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -7.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353   -3.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231   -3.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3285   -2.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247   -5.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659   -6.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255   -2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971   -1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971   -1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9518   -1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005   -4.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638   -3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2487   -2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903   -4.7575    0.0000 O   0  0  0  0  0  0  0  0  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  1  0  0  0
 18 23  1  6  0  0  0
 20 24  1  1  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
 28 31  1  0  0  0  0
  1  2  1  0  0  0  0
 31 32  1  0  0  0  0
  1  3  1  0  0  0  0
 32 33  1  0  0  0  0
  1  4  1  0  0  0  0
 31 34  2  0  0  0  0
  1  5  1  6  0  0  0
 23 35  1  0  0  0  0
  2  6  1  0  0  0  0
 35 36  1  0  0  0  0
  2  7  1  0  0  0  0
 36 37  1  0  0  0  0
  3  8  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Name>
Betamethasone dipropionate

> <MolecularFormula>
C28H37FO7

> <MolecularWeight>
504.59

> <ExactMass>
504.2523

> <HeavyAtoms>
36

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
495.28

> <RotatableBonds>
8

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
4.96

> <SMR>
130.30

> <TPSA>
106.97

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
20

> <MolecularComplexity>
51

$$$$
Amustaline
  NPC     12051113412D          

 29 31  0  0  0  0            999 V2000
   -3.7448    2.9302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303    3.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    3.3427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    4.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    5.4052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869    0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -0.7823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -3.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -3.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -3.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -2.0198    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
  4  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  2  0  0  0  0
 11 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  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
 22 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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 16 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Name>
Amustaline

> <MolecularFormula>
C22H25Cl2N3O2

> <MolecularWeight>
434.36

> <ExactMass>
433.1324

> <HeavyAtoms>
29

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
379.26

> <RotatableBonds>
12

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
6.51

> <SMR>
124.62

> <TPSA>
54.46

> <Fsp3Carbons>
0.36

> <Sp3Carbons>
8

> <MolecularComplexity>
61

$$$$
Meteneprost
  NPC     12051113412D          

 27 27  0  0  0  0            999 V2000
   -1.8932   -3.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0668   -3.3152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1047   -1.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9312   -1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    0.7766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -4.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -3.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -3.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -3.7160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7870   -3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -4.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716   -2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0  0  0  0
  6  7  1  0  0  0  0
  4 15  2  0  0  0  0
  3  4  1  0  0  0  0
  1 16  1  6  0  0  0
  7  8  2  0  0  0  0
  2 17  1  1  0  0  0
  4  5  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  5  1  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  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
  1  2  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 19 25  1  6  0  0  0
  3  6  1  6  0  0  0
 20 26  1  0  0  0  0
 12 13  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
>  <Name>
Meteneprost

> <MolecularFormula>
C23H38O4

> <MolecularWeight>
378.55

> <ExactMass>
378.2770

> <HeavyAtoms>
27

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
418.70

> <RotatableBonds>
12

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
4

> <SLogP>
5.45

> <SMR>
111.46

> <TPSA>
77.76

> <Fsp3Carbons>
0.70

> <Sp3Carbons>
16

> <MolecularComplexity>
41

$$$$
Fenfluthrin
  NPC     12051113412D          

 24 25  0  0  0  0            999 V2000
   -2.3026    0.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5851   -0.2316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5851    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    0.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -0.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -1.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.5385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -1.2979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.9936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -1.5098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    1.8237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -0.6643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    0.9649    0.0000 F   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  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2  3  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Name>
Fenfluthrin

> <MolecularFormula>
C15H11Cl2F5O2

> <MolecularWeight>
389.14

> <ExactMass>
388.0056

> <HeavyAtoms>
24

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
297.59

> <RotatableBonds>
5

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
5.02

> <SMR>
76.58

> <TPSA>
26.30

> <Fsp3Carbons>
0.40

> <Sp3Carbons>
6

> <MolecularComplexity>
35

$$$$
Deflazacort
  NPC     12051113412D          

 36 40  0  0  0  0            999 V2000
    1.3183    0.3194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7899    0.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -0.3382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3449   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1508   -1.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1344   -2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -2.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -1.2310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5959   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -0.8043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8897    0.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6123    0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.0489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4638    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.6293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -1.6009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -0.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    1.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    1.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    2.6007    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  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
 11 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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  1  0  0  0
 20 26  1  6  0  0  0
  9 27  1  1  0  0  0
  8 28  1  6  0  0  0
  6 29  1  1  0  0  0
  1 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Name>
Deflazacort

> <MolecularFormula>
C25H31NO6

> <MolecularWeight>
441.52

> <ExactMass>
441.2151

> <HeavyAtoms>
32

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
427.16

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
3.71

> <SMR>
117.77

> <TPSA>
104.33

> <Fsp3Carbons>
0.68

> <Sp3Carbons>
17

> <MolecularComplexity>
63

$$$$
Rocuronium
  NPC     12051113412D          

 41 46  0  0  0  0            999 V2000
    2.9144    0.2985    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    2.0605    0.1866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6616   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    0.7794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5795   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8573    1.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -0.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6160   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -0.7173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6218    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    3.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622   -1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.7173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6467   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -1.5423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0645   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -0.7173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8108   -1.5423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4327   -0.4353    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4119   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -2.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -1.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  1  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  1  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7  9  1  0  0  0  0
 15 18  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  6  0  0  0
  9 36  1  6  0  0  0
 14 37  1  1  0  0  0
  1 38  1  0  0  0  0
  1 41  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  CHG  1   1   1
M  END
>  <Name>
Rocuronium

> <MolecularFormula>
C32H53N2O4+

> <MolecularWeight>
529.77

> <ExactMass>
529.4005

> <HeavyAtoms>
38

> <Rings>
6

> <AromaticRings>
0

> <MolecularVolume>
541.20

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
6

> <SLogP>
7.55

> <SMR>
153.79

> <TPSA>
61.07

> <Fsp3Carbons>
0.91

> <Sp3Carbons>
29

> <MolecularComplexity>
65

$$$$
Cefotetan
  NPC     12051113412D          

 36 39  0  0  0  0            999 V2000
    0.8582   -0.4014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0332   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    0.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -1.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    0.0111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -1.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    2.5444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -2.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -2.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   -2.4639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -2.5408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -3.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    4.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    4.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    2.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    4.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -3.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -3.8684    0.0000 N   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  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
  3  6  1  0  0  0  0
 12 15  1  0  0  0  0
 18 22  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Name>
Cefotetan

> <MolecularFormula>
C17H17N7O8S4

> <MolecularWeight>
575.62

> <ExactMass>
575.0021

> <HeavyAtoms>
36

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
439.92

> <RotatableBonds>
9

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
15

> <SLogP>
0.03

> <SMR>
130.50

> <TPSA>
219.93

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
7

> <MolecularComplexity>
83

$$$$
Estradiol undecylate
  NPC     12051113412D          

 32 35  0  0  1  0            999 V2000
    6.3283   -5.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214   -5.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -4.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595   -4.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -2.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    0.4633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4418    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278    1.5433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5422    1.9558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5422    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    3.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001    1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    1.5433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2567    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278    0.7183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8865   -0.1046    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
  9 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
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  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
 23 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
 21 27  2  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  6  0  0  0
M  END
>  <Name>
Estradiol undecylate

> <MolecularFormula>
C29H44O3

> <MolecularWeight>
440.66

> <ExactMass>
440.3290

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
465.73

> <RotatableBonds>
11

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
7.98

> <SMR>
130.34

> <TPSA>
46.53

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
22

> <MolecularComplexity>
43

$$$$
Thiamphenicol
  NPC     12051113412D          

 21 21  0  0  0  0            999 V2000
   -0.5765    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    0.7618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5731   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    0.3501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1338    1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    0.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180   -0.8924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -0.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -1.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -1.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995    0.3604    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    1.5958    0.0000 Cl  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  2  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 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
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Name>
Thiamphenicol

> <MolecularFormula>
C12H15Cl2NO5S

> <MolecularWeight>
356.22

> <ExactMass>
355.0048

> <HeavyAtoms>
21

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
286.22

> <RotatableBonds>
6

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
6

> <SLogP>
2.34

> <SMR>
80.58

> <TPSA>
103.70

> <Fsp3Carbons>
0.42

> <Sp3Carbons>
5

> <MolecularComplexity>
65

$$$$
Moveltipril
  NPC     12051113412D          

 27 28  0  0  1  0            999 V2000
    0.8299    1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    1.5096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2320    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.1119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -1.2858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4241   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -2.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -3.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564   -4.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -4.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    1.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    3.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    3.5748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5841    3.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    2.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    4.2892    0.0000 O   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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  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
 12 17  1  0  0  0  0
  2 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Name>
Moveltipril

> <MolecularFormula>
C19H30N2O5S

> <MolecularWeight>
398.52

> <ExactMass>
398.1875

> <HeavyAtoms>
27

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
386.44

> <RotatableBonds>
8

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
3.19

> <SMR>
105.18

> <TPSA>
103.78

> <Fsp3Carbons>
0.79

> <Sp3Carbons>
15

> <MolecularComplexity>
53

$$$$
Nicardipine
  NPC     12051113412D          

 35 37  0  0  0  0            999 V2000
    1.0819   -3.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -2.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -2.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -3.5475    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3674   -3.9600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0615   -3.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    2.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    3.4650    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 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
 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 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  1  0  0  0  0
 27 29  1  0  0  0  0
 29 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  19   1  20  -1
M  END
>  <Name>
Nicardipine

> <MolecularFormula>
C26H29N3O6

> <MolecularWeight>
479.52

> <ExactMass>
479.2056

> <HeavyAtoms>
35

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
456.18

> <RotatableBonds>
11

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
9

> <SLogP>
4.25

> <SMR>
131.10

> <TPSA>
111.01

> <Fsp3Carbons>
0.31

> <Sp3Carbons>
8

> <MolecularComplexity>
70

$$$$
Cinnarizine
  NPC     12051113412D          

 28 31  0  0  0  0            999 V2000
   -0.5103   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  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
  4  9  2  0  0  0  0
  1 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  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 13 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
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  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  2  0  0  0  0
M  END
>  <Name>
Cinnarizine

> <MolecularFormula>
C26H28N2

> <MolecularWeight>
368.51

> <ExactMass>
368.2252

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
371.82

> <RotatableBonds>
6

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
6.53

> <SMR>
120.67

> <TPSA>
6.48

> <Fsp3Carbons>
0.23

> <Sp3Carbons>
6

> <MolecularComplexity>
34

$$$$
Ambroxol
  NPC     12051113412D          

 18 19  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Br  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  1  0  0  0  0
  6  5  1  1  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  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 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
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Name>
Ambroxol

> <MolecularFormula>
C13H18Br2N2O

> <MolecularWeight>
378.10

> <ExactMass>
375.9786

> <HeavyAtoms>
18

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
259.27

> <RotatableBonds>
3

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
3

> <SLogP>
3.76

> <SMR>
82.38

> <TPSA>
58.28

> <Fsp3Carbons>
0.54

> <Sp3Carbons>
7

> <MolecularComplexity>
51

$$$$
Medroxyprogesterone acetate
  NPC     12051113412D          

 31 34  0  0  0  0            999 V2000
    5.7739   -6.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4805   -5.7584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0776   -5.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7739   -6.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085   -4.9195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2778   -6.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -6.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0776   -4.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -7.3840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2986   -4.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7843   -4.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -5.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363   -6.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -5.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -8.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784   -3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2316   -4.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -7.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607   -3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -6.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -7.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -5.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -6.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -6.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   -5.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0225   -5.8739    0.0000 O   0  0  0  0  0  0  0  0  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
  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  6  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
 19 29  1  0  0  0  0
  1  2  1  0  0  0  0
 29 30  1  0  0  0  0
  1  3  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Name>
Medroxyprogesterone acetate

> <MolecularFormula>
C24H34O4

> <MolecularWeight>
386.52

> <ExactMass>
386.2457

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
398.92

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
4.94

> <SMR>
106.95

> <TPSA>
60.44

> <Fsp3Carbons>
0.79

> <Sp3Carbons>
19

> <MolecularComplexity>
38

$$$$
Fluocinonide
  NPC     12051113412D          

 37 41  0  0  0  0            999 V2000
    3.0380   -3.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2976   -4.1787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7813   -4.1787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9631   -3.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976   -5.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5815   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976   -3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813   -5.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -5.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8320   -4.1787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1177   -2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -3.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -5.0003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5815   -6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -3.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -5.4097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8471   -5.7768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -6.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0886   -6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -5.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -4.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -7.4260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -5.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -6.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976   -5.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -2.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -2.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -4.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  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  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 21 25  1  6  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 16  1  0  0  0  0
 21 22  1  0  0  0  0
 27 28  1  0  0  0  0
  6 30  1  6  0  0  0
  5 31  2  0  0  0  0
  1  2  1  0  0  0  0
  5 32  1  0  0  0  0
  1  3  1  0  0  0  0
 32 33  1  0  0  0  0
  1  4  1  6  0  0  0
 33 34  1  0  0  0  0
  1  5  1  1  0  0  0
 34 35  2  0  0  0  0
  2  6  1  0  0  0  0
 34 36  1  0  0  0  0
  2  7  1  0  0  0  0
 12 37  1  1  0  0  0
M  END
>  <Name>
Fluocinonide

> <MolecularFormula>
C26H32F2O7

> <MolecularWeight>
494.52

> <ExactMass>
494.2116

> <HeavyAtoms>
35

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
457.03

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
4.94

> <SMR>
121.99

> <TPSA>
103.27

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
19

> <MolecularComplexity>
53

$$$$
Capecitabine
  NPC     12051113412D          

 25 26  0  0  1  0            999 V2000
    0.6297   -5.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -5.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -4.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -3.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -2.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -1.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    0.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    1.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    0.1988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    2.1111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9907    2.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    3.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6582    3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    3.4460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0488    4.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    2.7786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1038    2.7786    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  2  0  0  0  0
  7  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 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
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
>  <Name>
Capecitabine

> <MolecularFormula>
C15H22FN3O6

> <MolecularWeight>
359.35

> <ExactMass>
359.1493

> <HeavyAtoms>
25

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
313.69

> <RotatableBonds>
8

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
2.80

> <SMR>
86.68

> <TPSA>
124.98

> <Fsp3Carbons>
0.67

> <Sp3Carbons>
10

> <MolecularComplexity>
82

$$$$
Alfaprostol
  NPC     12051113412D          

 30 31  0  0  0  0            999 V2000
    0.3826   -2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -3.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -4.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -4.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631    1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    0.6677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9940    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    1.7476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7244    1.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2094    0.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8994    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    1.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6614    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    2.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    0.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    1.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 12  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
 17 18  3  0  0  0  0
 17 15  1  1  0  0  0
  7  8  1  0  0  0  0
 19 18  1  0  0  0  0
  8  9  1  0  0  0  0
 12 20  1  6  0  0  0
  9 10  1  0  0  0  0
 14 21  1  6  0  0  0
 10 11  1  0  0  0  0
 16 22  1  6  0  0  0
 12 13  1  0  0  0  0
 22 23  1  0  0  0  0
  2  3  1  0  0  0  0
 23 24  2  0  0  0  0
  1  2  1  0  0  0  0
 24 25  1  0  0  0  0
  2  4  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  6  1  0  0  0  0
  3  5  1  0  0  0  0
 19 28  1  1  0  0  0
 14 15  1  0  0  0  0
 19 29  1  0  0  0  0
 15 16  1  0  0  0  0
 25 30  1  0  0  0  0
 30  1  1  0  0  0  0
M  END
>  <Name>
Alfaprostol

> <MolecularFormula>
C24H38O5

> <MolecularWeight>
406.56

> <ExactMass>
406.2719

> <HeavyAtoms>
29

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
432.43

> <RotatableBonds>
10

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
5

> <SLogP>
4.22

> <SMR>
114.36

> <TPSA>
86.99

> <Fsp3Carbons>
0.79

> <Sp3Carbons>
19

> <MolecularComplexity>
43

$$$$
Carboprost
  NPC     12051113412D          

 26 26  0  0  0  0            999 V2000
   -2.1848    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.7707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4753    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -0.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4606   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585    1.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -1.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8734    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -1.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -0.3376    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  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 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
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Name>
Carboprost

> <MolecularFormula>
C21H36O5

> <MolecularWeight>
368.51

> <ExactMass>
368.2563

> <HeavyAtoms>
26

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
395.53

> <RotatableBonds>
12

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
5

> <SLogP>
4.29

> <SMR>
104.30

> <TPSA>
97.99

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
16

> <MolecularComplexity>
40

$$$$
Silodosin
  NPC     12051113412D          

 35 37  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -3.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -3.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890   -3.9102    0.0000 O   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   -1.6500    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   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
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.8579   -1.6500    0.0000 O   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
    3.5724   -0.4125    0.0000 C   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    6.4302   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.7605    0.0000 F   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  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  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
  9 14  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 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
  2 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
 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
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Name>
Silodosin

> <MolecularFormula>
C25H32F3N3O4

> <MolecularWeight>
495.53

> <ExactMass>
495.2345

> <HeavyAtoms>
35

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
450.07

> <RotatableBonds>
14

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
5.35

> <SMR>
131.20

> <TPSA>
97.05

> <Fsp3Carbons>
0.48

> <Sp3Carbons>
12

> <MolecularComplexity>
76

$$$$
Ethylmorphine
  NPC     12051113412D          

 23 27  0  0  1  0            999 V2000
   -2.1620    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    1.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -1.6450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8901   -1.1094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6837   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6554    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.2770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8275    1.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1672   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -1.6912    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3563   -1.9024    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
  7 18  2  0  0  0  0
 19 18  1  6  0  0  0
 10 19  1  0  0  0  0
 15 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
  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Name>
Ethylmorphine

> <MolecularFormula>
C19H23NO3

> <MolecularWeight>
313.39

> <ExactMass>
313.1678

> <HeavyAtoms>
23

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
291.37

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
3.32

> <SMR>
89.60

> <TPSA>
44.00

> <Fsp3Carbons>
0.58

> <Sp3Carbons>
11

> <MolecularComplexity>
62

$$$$
Cefminox
  NPC     12051113412D          

 33 35  0  0  1  0            999 V2000
   -1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.8099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -5.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -6.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -6.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -6.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -6.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.3809    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -3.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.5243    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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 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
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  1  0  0  0
 28 29  1  0  0  0  0
  3 29  1  0  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>
Cefminox

> <MolecularFormula>
C16H21N7O7S3

> <MolecularWeight>
519.58

> <ExactMass>
519.0665

> <HeavyAtoms>
33

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
412.96

> <RotatableBonds>
11

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
14

> <SLogP>
0.16

> <SMR>
121.59

> <TPSA>
202.86

> <Fsp3Carbons>
0.56

> <Sp3Carbons>
9

> <MolecularComplexity>
84

$$$$
Zabicipril
  NPC     12051113412D          

 33 35  0  0  0  0            999 V2000
   -2.6044   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -2.8795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1802   -2.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -1.6460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8923   -1.2293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3127   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -1.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -2.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5793   -2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -3.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -1.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2877   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354   -2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337   -1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    0.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -3.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -1.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
 12 15  2  0  0  0  0
  1  2  1  0  0  0  0
 13 16  1  0  0  0  0
  6  8  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  1  6  1  0  0  0  0
 18 19  1  0  0  0  0
  5  9  1  1  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  2  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 22 23  2  0  0  0  0
  9 11  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  4 12  1  0  0  0  0
 17 26  1  1  0  0  0
  5  6  1  0  0  0  0
 26 27  2  0  0  0  0
 12 13  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  1  0  0  0
 29 30  1  0  0  0  0
  3 31  1  1  0  0  0
  6 32  1  6  0  0  0
 13 33  1  6  0  0  0
M  END
>  <Name>
Zabicipril

> <MolecularFormula>
C23H32N2O5

> <MolecularWeight>
416.51

> <ExactMass>
416.2311

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
404.79

> <RotatableBonds>
10

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
3.81

> <SMR>
114.34

> <TPSA>
95.94

> <Fsp3Carbons>
0.61

> <Sp3Carbons>
14

> <MolecularComplexity>
58

$$$$
Riboflavin phosphate
  NPC     12051113412D          

 31 33  0  0  1  0            999 V2000
   -5.0013    0.4125    0.0000 C   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 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   -0.8250    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
   -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
   -2.1434   -1.2375    0.0000 N   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
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   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 O   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
   -3.5724   -2.0625    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  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  1  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  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  9 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
  4 31  1  0  0  0  0
M  END
>  <Name>
Riboflavin phosphate

> <MolecularFormula>
C17H21N4O9P

> <MolecularWeight>
456.34

> <ExactMass>
456.1046

> <HeavyAtoms>
31

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
357.34

> <RotatableBonds>
7

> <HydrogenBondDonors>
6

> <HydrogenBondAcceptors>
13

> <SLogP>
1.57

> <SMR>
109.31

> <TPSA>
208.09

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
7

> <MolecularComplexity>
80

$$$$
Nizatidine
  NPC     12051113412D          

 21 21  0  0  0  0            999 V2000
    1.7344   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -4.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850   -5.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1205   -5.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699   -4.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -3.3644    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3055   -2.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0200   -4.1894    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  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  2  0  0  0  0
  9 17  1  0  0  0  0
  3 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
>  <Name>
Nizatidine

> <MolecularFormula>
C12H21N5O2S2

> <MolecularWeight>
331.46

> <ExactMass>
331.1137

> <HeavyAtoms>
21

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
291.94

> <RotatableBonds>
10

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
1.89

> <SMR>
88.79

> <TPSA>
83.33

> <Fsp3Carbons>
0.58

> <Sp3Carbons>
7

> <MolecularComplexity>
69

$$$$
Furostilbestrol
  NPC     12051113412D          

 34 37  0  0  0  0            999 V2000
    7.5876   -4.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698   -5.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8353   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6561   -5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -4.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3531   -4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906   -5.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7668   -4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -5.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0715   -4.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057   -6.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -3.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4967   -6.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8778   -5.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -4.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9607   -5.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282   -5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   -4.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   -4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729   -5.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -5.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -4.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -5.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1937   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500   -4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -4.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312   -6.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7 26  1  0  0  0  0
  8 25  1  0  0  0  0
  9  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
 14  5  2  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 23  9  2  0  0  0  0
 24  9  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 28 24  2  0  0  0  0
 29 23  1  0  0  0  0
 30 22  1  0  0  0  0
 31  2  1  0  0  0  0
 32  1  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 30 26  2  0  0  0  0
 25 29  2  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 10  1  1  0  0  0  0
M  END
>  <Name>
Furostilbestrol

> <MolecularFormula>
C28H24O6

> <MolecularWeight>
456.49

> <ExactMass>
456.1573

> <HeavyAtoms>
34

> <Rings>
4

> <AromaticRings>
4

> <MolecularVolume>
418.34

> <RotatableBonds>
10

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
7.04

> <SMR>
127.61

> <TPSA>
78.88

> <Fsp3Carbons>
0.14

> <Sp3Carbons>
4

> <MolecularComplexity>
40

$$$$
Cetotiamine
  NPC     12051113412D          

 29 29  0  0  0  0            999 V2000
    1.9463   -5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -2.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -1.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.0996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -1.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    0.7254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    3.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    3.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    4.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    3.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    1.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    1.9629    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  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
 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  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  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 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
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Name>
Cetotiamine

> <MolecularFormula>
C18H26N4O6S

> <MolecularWeight>
426.49

> <ExactMass>
426.1573

> <HeavyAtoms>
29

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
393.47

> <RotatableBonds>
13

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
10

> <SLogP>
3.86

> <SMR>
109.16

> <TPSA>
133.94

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
9

> <MolecularComplexity>
66

$$$$
Robenidine
  NPC     12051113412D          

 22 23  0  0  0  0            999 V2000
   -2.8361   -0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    0.9761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    0.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   -0.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.9331    0.0000 Cl  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  2  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
 11 12  1  0  0  0  0
 11 13  2  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  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6  8  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Name>
Robenidine

> <MolecularFormula>
C15H13Cl2N5

> <MolecularWeight>
334.20

> <ExactMass>
333.0548

> <HeavyAtoms>
22

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
283.20

> <RotatableBonds>
6

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
5

> <SLogP>
3.48

> <SMR>
92.09

> <TPSA>
72.63

> <Fsp3Carbons>
0.00

> <Sp3Carbons>
0

> <MolecularComplexity>
35

$$$$
Indometacin farnesil
  NPC     12051113412D          

 40 42  0  0  0  0            999 V2000
   -6.2785    4.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716    3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067    1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -0.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6063   -0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117   -0.2720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7557    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6016    0.9936    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  1  0  0  0  0
 10 11  2  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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 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
 23 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Name>
Indometacin farnesil

> <MolecularFormula>
C34H40ClNO4

> <MolecularWeight>
562.14

> <ExactMass>
561.2646

> <HeavyAtoms>
40

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
556.67

> <RotatableBonds>
13

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
5

> <SLogP>
9.09

> <SMR>
164.97

> <TPSA>
57.53

> <Fsp3Carbons>
0.35

> <Sp3Carbons>
12

> <MolecularComplexity>
65

$$$$
Hydrocortisone aceponate
  NPC     12051113412D          

 36 39  0  0  1  0            999 V2000
    3.5687    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4596   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -0.8242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5244   -1.2367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5244   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.2367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9534   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -0.8242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2389    0.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9534    0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    0.0008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1313    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    2.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -0.4117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -1.6492    0.0000 H   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  0  0  0  0
 10  9  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 13  1  0  0  0  0
 19 20  1  1  0  0  0
 21 19  1  0  0  0  0
 21 10  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
 25 24  1  0  0  0  0
 25  6  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  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 21 34  1  6  0  0  0
 10 35  1  1  0  0  0
  9 36  1  6  0  0  0
M  END
>  <Name>
Hydrocortisone aceponate

> <MolecularFormula>
C26H36O7

> <MolecularWeight>
460.56

> <ExactMass>
460.2461

> <HeavyAtoms>
33

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
457.25

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
4.17

> <SMR>
120.37

> <TPSA>
106.97

> <Fsp3Carbons>
0.77

> <Sp3Carbons>
20

> <MolecularComplexity>
47

$$$$
Dihydro-alpha-ergocryptine
  NPC     12051113412D          

 45 51  0  0  0  0            999 V2000
    2.5418   -7.4234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -9.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -8.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107   -7.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8351   -6.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -7.8360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3205   -9.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -9.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -9.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -8.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -6.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1107   -6.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -6.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -2.7218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2301   -2.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -4.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8042   -3.8456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6340   -2.0325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4154   -2.0237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -2.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -3.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -2.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8266   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -4.9387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -5.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -4.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -4.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844   -4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -8.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -7.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029   -7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -7.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -8.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -7.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  6  0  0  0
 20 28  1  0  0  0  0
 18 14  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4  3  1  6  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 17  1  1  0  0  0
 30 31  2  0  0  0  0
  8  9  2  0  0  0  0
 28 32  2  0  0  0  0
  9 10  1  0  0  0  0
 22 33  2  0  0  0  0
 18 19  1  1  0  0  0
 27 34  1  6  0  0  0
 10  7  1  0  0  0  0
 34 35  1  0  0  0  0
  2  8  1  0  0  0  0
 35 36  1  0  0  0  0
 11 12  1  0  0  0  0
 35 37  1  0  0  0  0
  7  2  1  0  0  0  0
 17 38  1  0  0  0  0
 16 22  1  0  0  0  0
 17 39  1  0  0  0  0
 11 30  1  1  0  0  0
  6  4  1  0  0  0  0
  6 40  1  0  0  0  0
  4 41  1  0  0  0  0
  9 40  1  0  0  0  0
  6  5  1  1  0  0  0
 10 41  2  0  0  0  0
 21 14  1  0  0  0  0
 41 42  1  0  0  0  0
 14 23  1  0  0  0  0
 42 43  2  0  0  0  0
 23 16  1  0  0  0  0
 43 44  1  0  0  0  0
 44  7  2  0  0  0  0
 22 21  1  0  0  0  0
  1 45  1  0  0  0  0
 24 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12  4  1  0  0  0  0
  6  1  1  0  0  0  0
 26 18  1  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
>  <Name>
Dihydro-alpha-ergocryptine

> <MolecularFormula>
C32H43N5O5

> <MolecularWeight>
577.71

> <ExactMass>
577.3264

> <HeavyAtoms>
42

> <Rings>
7

> <AromaticRings>
1

> <MolecularVolume>
545.21

> <RotatableBonds>
5

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
10

> <SLogP>
4.65

> <SMR>
160.04

> <TPSA>
116.52

> <Fsp3Carbons>
0.66

> <Sp3Carbons>
21

> <MolecularComplexity>
77

$$$$
Octotiamine
  NPC     12051113412D          

 35 35  0  0  0  0            999 V2000
    3.7561   -6.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -5.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -4.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -4.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -2.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -0.2239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    0.1886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    2.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    2.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    2.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    4.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    5.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    5.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    4.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    3.4886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    2.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    3.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -2.6989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -3.9364    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
  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
 11 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
 14 18  2  0  0  0  0
 18 19  1  4  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 22 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  2  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Name>
Octotiamine

> <MolecularFormula>
C23H36N4O5S3

> <MolecularWeight>
544.75

> <ExactMass>
544.1848

> <HeavyAtoms>
35

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
508.20

> <RotatableBonds>
18

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
9

> <SLogP>
4.95

> <SMR>
145.89

> <TPSA>
135.71

> <Fsp3Carbons>
0.61

> <Sp3Carbons>
14

> <MolecularComplexity>
71

$$$$
Cilastatin
  NPC     12051113412D          

 26 26  0  0  0  0            999 V2000
   -0.4066   -2.1641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0059   -2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -3.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -0.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -0.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.1016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -0.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3092    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -0.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -0.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -1.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -0.5141    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
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 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
 20 22  1  1  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  2  3  1  0  0  0  0
  1 25  1  1  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Name>
Cilastatin

> <MolecularFormula>
C16H26N2O5S

> <MolecularWeight>
358.45

> <ExactMass>
358.1562

> <HeavyAtoms>
24

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
346.90

> <RotatableBonds>
11

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
7

> <SLogP>
2.29

> <SMR>
94.03

> <TPSA>
129.72

> <Fsp3Carbons>
0.69

> <Sp3Carbons>
11

> <MolecularComplexity>
52

$$$$
Calcifediol
  NPC     12051113412D          

 29 31  0  0  0  0            999 V2000
    0.3013    0.5142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3013   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.7691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4131    0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -0.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    1.5538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1276    0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -1.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    4.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -4.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -4.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0379    4.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313    4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    5.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -4.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  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  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 11 15  1  0  0  0  0
 13 16  1  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
 17 20  1  0  0  0  0
 18 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
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 24 29  1  1  0  0  0
  7  8  1  0  0  0  0
 10 12  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Name>
Calcifediol

> <MolecularFormula>
C27H44O2

> <MolecularWeight>
400.64

> <ExactMass>
400.3341

> <HeavyAtoms>
29

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
448.24

> <RotatableBonds>
6

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
2

> <SLogP>
7.31

> <SMR>
123.67

> <TPSA>
40.46

> <Fsp3Carbons>
0.78

> <Sp3Carbons>
21

> <MolecularComplexity>
40

$$$$
Clostebol
  NPC     12051113412D          

 25 28  0  0  0  0            999 V2000
   -1.1042   -2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -3.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -2.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3164   -3.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -3.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -3.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -2.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7455   -2.4317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7625   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -1.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4623   -2.0293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8957   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -0.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8208   -3.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -4.4792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -2.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -2.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -1.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 14  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  5  9  1  0  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
 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
  3 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  6  0  0  0
  3  6  2  0  0  0  0
 14 21  1  6  0  0  0
  5  4  1  0  0  0  0
  5 22  1  1  0  0  0
  5  6  1  0  0  0  0
 10 23  1  1  0  0  0
 13 24  1  1  0  0  0
  9 12  1  0  0  0  0
 17 25  1  1  0  0  0
M  END
>  <Name>
Clostebol

> <MolecularFormula>
C19H27ClO2

> <MolecularWeight>
322.87

> <ExactMass>
322.1700

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
315.33

> <RotatableBonds>
0

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.73

> <SMR>
88.02

> <TPSA>
37.30

> <Fsp3Carbons>
0.84

> <Sp3Carbons>
16

> <MolecularComplexity>
45

$$$$
Cynarine
  NPC     12051113412D          

 37 39  0  0  1  0            999 V2000
    0.3272   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.8534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.6159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4706   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1850   -5.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -6.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -6.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -6.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429   -6.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574   -6.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574   -7.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719   -7.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429   -7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -7.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -5.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7561   -6.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -2.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -3.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -2.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062   -2.1879    0.0000 O   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  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 12 19  1  0  0  0  0
  6 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
  4 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  4  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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
  4 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Name>
Cynarine

> <MolecularFormula>
C25H24O12

> <MolecularWeight>
516.45

> <ExactMass>
516.1268

> <HeavyAtoms>
37

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
458.62

> <RotatableBonds>
9

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
12

> <SLogP>
2.18

> <SMR>
127.25

> <TPSA>
211.28

> <Fsp3Carbons>
0.24

> <Sp3Carbons>
6

> <MolecularComplexity>
36

$$$$
Dantrolene
  NPC     12051113412D          

 23 25  0  0  0  0            999 V2000
    0.7886   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    0.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.5961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    0.6567    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7141   -0.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    1.4665    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0434   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    0.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -0.5275    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  2  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
  4  8  1  0  0  0  0
  5  9  2  0  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  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 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
  7  8  2  0  0  0  0
 10 12  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
>  <Name>
Dantrolene

> <MolecularFormula>
C14H10N4O5

> <MolecularWeight>
314.25

> <ExactMass>
314.0651

> <HeavyAtoms>
23

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
256.07

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
9

> <SLogP>
2.03

> <SMR>
79.13

> <TPSA>
118.05

> <Fsp3Carbons>
0.07

> <Sp3Carbons>
1

> <MolecularComplexity>
68

$$$$
Prajmalium
  NPC     12051113412D          

 30 35  0  0  0  0            999 V2000
   -0.6102    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.2234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0409    0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    1.6714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0946   -0.6272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3320   -0.6272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120    0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858    2.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -0.2278    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0860   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -1.8690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5167   -0.6358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1140    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -0.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860    0.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -2.6940    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  0  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  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  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  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  6  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 14 18  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
  2 28  1  1  0  0  0
  6 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  CHG  1  13   1
M  END
>  <Name>
Prajmalium

> <MolecularFormula>
C23H33N2O2+

> <MolecularWeight>
369.52

> <ExactMass>
369.2542

> <HeavyAtoms>
27

> <Rings>
7

> <AromaticRings>
1

> <MolecularVolume>
350.58

> <RotatableBonds>
3

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
4.20

> <SMR>
108.36

> <TPSA>
43.70

> <Fsp3Carbons>
0.74

> <Sp3Carbons>
17

> <MolecularComplexity>
64

$$$$
Isopropyl unoprostone
  NPC     12051113412D          

 30 30  0  0  1  0            999 V2000
   -0.6162   -5.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -5.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -6.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199   -6.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -6.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -5.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -6.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -6.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -5.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -5.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -5.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4225   -4.2851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6948   -3.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -3.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   -4.5192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5539   -4.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -5.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7084   -5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459   -6.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -7.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -7.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123   -8.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726   -9.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -9.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -9.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -9.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787   -9.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6933  -10.5010    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  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
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Name>
Isopropyl unoprostone

> <MolecularFormula>
C25H44O5

> <MolecularWeight>
424.61

> <ExactMass>
424.3189

> <HeavyAtoms>
30

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
464.73

> <RotatableBonds>
17

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
5.98

> <SMR>
121.60

> <TPSA>
83.83

> <Fsp3Carbons>
0.84

> <Sp3Carbons>
21

> <MolecularComplexity>
41

$$$$
Dihydroergocornine
  NPC     12051113412D          

 44 50  0  0  0  0            999 V2000
   -3.3659    0.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    0.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4979   -0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -1.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110   -0.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7655    0.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5442    1.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3869   -0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    0.2259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    1.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    0.7333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2892   -0.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -0.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7133   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973    1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    1.1448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7354    0.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988   -0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -1.3190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8783    1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    0.9067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1622    1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    1.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0  0  0  0
 25  5  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  2  0  0  0  0
 16  2  1  0  0  0  0
 26 27  1  0  0  0  0
  6  7  2  0  0  0  0
  9 14  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  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  1  0  0  0  0
  5  6  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 31 32  1  0  0  0  0
 13 15  1  1  0  0  0
 29 35  2  0  0  0  0
 20  7  1  0  0  0  0
  3 36  2  0  0  0  0
 15 16  1  0  0  0  0
 28 37  1  6  0  0  0
 10  1  1  6  0  0  0
 26 38  1  6  0  0  0
  2  3  1  0  0  0  0
  2 39  1  1  0  0  0
  9 17  1  1  0  0  0
 39 40  1  0  0  0  0
 26  4  1  0  0  0  0
 39 41  1  0  0  0  0
 15 18  2  0  0  0  0
 33 42  1  1  0  0  0
  7  8  1  0  0  0  0
 37 43  1  0  0  0  0
 11 19  1  0  0  0  0
 37 44  1  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  2  0  0  0  0
  4  2  1  0  0  0  0
 22 23  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Name>
Dihydroergocornine

> <MolecularFormula>
C31H41N5O5

> <MolecularWeight>
563.69

> <ExactMass>
563.3108

> <HeavyAtoms>
41

> <Rings>
7

> <AromaticRings>
2

> <MolecularVolume>
517.01

> <RotatableBonds>
4

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
10

> <SLogP>
3.98

> <SMR>
154.69

> <TPSA>
120.28

> <Fsp3Carbons>
0.65

> <Sp3Carbons>
20

> <MolecularComplexity>
79

$$$$
Dehydrocholic acid
  NPC     12051113412D          

 34 37  0  0  0  0            999 V2000
    4.0308   -5.5354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7439   -5.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3104   -5.1205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0308   -6.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -4.3106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1848   -5.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -5.5354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3104   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -6.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -6.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717   -3.8957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0308   -3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -6.3528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8620   -5.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717   -3.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0308   -3.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -6.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -5.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1848   -2.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -6.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -6.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644   -2.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345   -2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -5.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -5.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -4.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -7.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828   -3.5933    0.0000 H   0  0  0  0  0  0  0  0  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
  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
  7 17  1  1  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 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  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 14  1  0  0  0  0
 21 24  1  0  0  0  0
 25 27  1  0  0  0  0
  1  2  1  0  0  0  0
 27 28  1  0  0  0  0
  1  3  1  0  0  0  0
 27 29  2  0  0  0  0
  1  4  1  0  0  0  0
  3 30  1  6  0  0  0
  2  5  1  0  0  0  0
  2 31  1  6  0  0  0
  2  6  1  0  0  0  0
  1 32  1  1  0  0  0
  3  7  1  0  0  0  0
 15 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Name>
Dehydrocholic acid

> <MolecularFormula>
C24H34O5

> <MolecularWeight>
402.52

> <ExactMass>
402.2406

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
407.71

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
4.07

> <SMR>
107.04

> <TPSA>
88.51

> <Fsp3Carbons>
0.83

> <Sp3Carbons>
20

> <MolecularComplexity>
37

$$$$
Valsartan
  NPC     12051113412D          

 32 34  0  0  1  0            999 V2000
    4.6924   -2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    0.5640    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4141    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255    0.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    1.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    0.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421    1.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5712    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    2.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    2.2653    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  2  0  0  0  0
  5  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
 12 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
 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
 21 25  1  0  0  0  0
 26  7  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Name>
Valsartan

> <MolecularFormula>
C24H29N5O3

> <MolecularWeight>
435.52

> <ExactMass>
435.2270

> <HeavyAtoms>
32

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
408.95

> <RotatableBonds>
10

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
8

> <SLogP>
4.29

> <SMR>
121.83

> <TPSA>
112.07

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
9

> <MolecularComplexity>
73

$$$$
Olopatadine
  NPC     12051113412D          

 25 27  0  0  0  0            999 V2000
    0.7068    0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -1.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -1.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151   -2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  1  2  0  0  0  0
  8 14  1  0  0  0  0
  9  3  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 20  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  1  0  0  0  0
 24 19  2  0  0  0  0
 25 24  1  0  0  0  0
 10  4  1  0  0  0  0
 21 25  2  0  0  0  0
 11 15  2  0  0  0  0
M  END
>  <Name>
Olopatadine

> <MolecularFormula>
C21H23NO3

> <MolecularWeight>
337.41

> <ExactMass>
337.1678

> <HeavyAtoms>
25

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
329.23

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
3.87

> <SMR>
99.30

> <TPSA>
51.84

> <Fsp3Carbons>
0.29

> <Sp3Carbons>
6

> <MolecularComplexity>
55

$$$$
Monensin
  NPC     12051113412D          

 52 56  0  0  0  0            999 V2000
   -0.5201    0.3708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2344   -0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    0.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6754   -0.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5982    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    1.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0111    0.4034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2167    1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -0.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0762    0.4291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0788    2.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -0.8705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9280   -1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    0.4034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0818    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -1.9017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7796   -0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    0.4034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -2.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    1.0477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9088    1.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -2.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -3.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.4034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8009    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342    0.4034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3350   -0.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    1.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1639   -0.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0782    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    0.4034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0388   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1889   -1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4584    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7604   -0.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -0.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    1.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594   -0.3396    0.0000 H   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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  1  0  0  0
 40 43  1  0  0  0  0
 40 44  1  6  0  0  0
 40 45  1  1  0  0  0
 43 46  1  1  0  0  0
 44 47  1  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 20 21  1  0  0  0  0
 34 35  1  0  0  0  0
 41 43  1  0  0  0  0
  7 48  1  1  0  0  0
 10 49  1  6  0  0  0
 24 50  1  1  0  0  0
 34 51  1  6  0  0  0
 37 52  1  1  0  0  0
M  END
>  <Name>
Monensin

> <MolecularFormula>
C36H62O11

> <MolecularWeight>
670.87

> <ExactMass>
670.4292

> <HeavyAtoms>
47

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
663.61

> <RotatableBonds>
10

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
11

> <SLogP>
7.71

> <SMR>
178.42

> <TPSA>
163.72

> <Fsp3Carbons>
0.97

> <Sp3Carbons>
35

> <MolecularComplexity>
53

$$$$
Cephaloglycin
  NPC     12051113412D          

 30 32  0  0  0  0            999 V2000
    0.8812   -0.4107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.3546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5552   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    0.3546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5552    0.7478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    0.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328   -2.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006   -2.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -0.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    0.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6606    1.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939    1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    1.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    1.1129    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  1  0  0  0
  6 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
 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
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
  4  5  1  0  0  0  0
  7 11  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  6  0  0  0
  5 30  1  6  0  0  0
M  END
>  <Name>
Cephaloglycin

> <MolecularFormula>
C18H19N3O6S

> <MolecularWeight>
405.42

> <ExactMass>
405.0995

> <HeavyAtoms>
28

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
355.11

> <RotatableBonds>
7

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
1.13

> <SMR>
101.69

> <TPSA>
139.03

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
6

> <MolecularComplexity>
63

$$$$
Methandriol
  NPC     12051113412D          

 25 28  0  0  1  0            999 V2000
    1.9553    1.0338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9877    1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -0.0262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4193   -0.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3986   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -1.1737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1830   -1.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -0.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9885    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    0.0097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2640    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    0.7986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1264    1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    0.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    1.4463    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
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  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
  6 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
  1 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 17 22  1  6  0  0  0
  6 23  1  1  0  0  0
  5 24  1  6  0  0  0
  1 25  1  6  0  0  0
M  END
>  <Name>
Methandriol

> <MolecularFormula>
C20H32O2

> <MolecularWeight>
304.47

> <ExactMass>
304.2402

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
320.06

> <RotatableBonds>
0

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
2

> <SLogP>
4.63

> <SMR>
89.36

> <TPSA>
40.46

> <Fsp3Carbons>
0.90

> <Sp3Carbons>
18

> <MolecularComplexity>
39

$$$$
Loteprednol
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
   -2.9063    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    0.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1918    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    2.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0484    2.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0484    3.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    0.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4773    1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7362    2.4675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0484    1.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4773    0.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    1.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    2.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    3.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    3.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    4.3798    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  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
 19 13  1  0  0  0  0
 13  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 18  1  0  0  0  0
 15 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 20 16  1  0  0  0  0
 16 21  1  0  0  0  0
 21  9  1  0  0  0  0
 20 10  1  0  0  0  0
  9 10  1  0  0  0  0
  3 25  2  0  0  0  0
 20 11  1  1  0  0  0
 11 28  1  0  0  0  0
 28 12  1  0  0  0  0
 11 27  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  1  0  0  0
 15 26  1  1  0  0  0
 16 17  1  1  0  0  0
 18 23  1  1  0  0  0
 19 22  1  6  0  0  0
 20 30  1  6  0  0  0
 21 24  1  6  0  0  0
M  END
>  <Name>
Loteprednol

> <MolecularFormula>
C21H27ClO5

> <MolecularWeight>
394.89

> <ExactMass>
394.1547

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
371.02

> <RotatableBonds>
3

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
3.31

> <SMR>
100.79

> <TPSA>
83.83

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
15

> <MolecularComplexity>
49

$$$$
Canrenone
  NPC     12051113412D          

 28 32  0  0  0  0            999 V2000
    2.9487   -0.3316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7112   -0.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -1.8131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7196   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -1.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4428   -2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -1.8131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7840   -3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -3.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -1.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -2.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -2.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -0.5894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1728   -1.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9554   -1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    1.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
  8 21  1  1  0  0  0
  4  5  1  0  0  0  0
 10 22  1  6  0  0  0
  1  5  1  6  0  0  0
 25 23  1  6  0  0  0
 24 25  1  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
 24  6  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  1  1  0  0  0  0
  1 24  1  0  0  0  0
 24  7  1  1  0  0  0
  3 28  2  0  0  0  0
M  END
>  <Name>
Canrenone

> <MolecularFormula>
C22H28O3

> <MolecularWeight>
340.46

> <ExactMass>
340.2038

> <HeavyAtoms>
25

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
343.17

> <RotatableBonds>
0

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
4.66

> <SMR>
95.19

> <TPSA>
45.44

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
40

$$$$
Cefalexin
  NPC     12051113412D          

 24 26  0  0  1  0            999 V2000
   -2.5578    1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    1.4774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    0.6524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1289    0.2399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    0.6524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9939    0.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -0.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -1.3112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1607   -1.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398   -3.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -3.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201   -3.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -2.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    2.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    3.1274    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  1  0  0  0  0
  5  6  1  1  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  1  1  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  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  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  8 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Name>
Cefalexin

> <MolecularFormula>
C16H17N3O4S

> <MolecularWeight>
347.39

> <ExactMass>
347.0940

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
305.57

> <RotatableBonds>
4

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
1.30

> <SMR>
90.24

> <TPSA>
112.73

> <Fsp3Carbons>
0.31

> <Sp3Carbons>
5

> <MolecularComplexity>
60

$$$$
Cefoperazone
  NPC     12051113412D          

 46 50  0  0  0  0            999 V2000
    1.8888   -1.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.3558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6033   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -0.3558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6033    0.0567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -2.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -2.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -1.1808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    1.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8503    1.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    1.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148   -1.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -2.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -1.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   -2.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.1879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    4.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -0.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -1.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    0.4064    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  1  0  0  0
  6 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
 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  6  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 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  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  2  0  0  0  0
 30 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 38 41  1  0  0  0  0
 38 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4  5  1  0  0  0  0
  7 11  1  0  0  0  0
 27 29  2  0  0  0  0
 31 34  1  0  0  0  0
 40 41  1  0  0  0  0
  2 45  1  6  0  0  0
  5 46  1  6  0  0  0
M  END
>  <Name>
Cefoperazone

> <MolecularFormula>
C25H27N9O8S2

> <MolecularWeight>
645.67

> <ExactMass>
645.1424

> <HeavyAtoms>
44

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
532.12

> <RotatableBonds>
11

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
17

> <SLogP>
0.88

> <SMR>
156.03

> <TPSA>
220.26

> <Fsp3Carbons>
0.40

> <Sp3Carbons>
10

> <MolecularComplexity>
92

$$$$
Ribostamycin
  NPC     12051113412D          

 31 33  0  0  1  0            999 V2000
   -1.5363   -2.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -1.5557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5363   -1.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -0.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8218    0.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -0.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1073   -1.1432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8218   -1.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -1.1432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0361   -1.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -0.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0361    0.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    1.3318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0753    0.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    1.6093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4478    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    2.3238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5504    3.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    2.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7947    2.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507    0.0943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2507    0.9193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -0.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6797    0.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -1.1432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6797   -1.5557    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  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Name>
Ribostamycin

> <MolecularFormula>
C17H34N4O10

> <MolecularWeight>
454.47

> <ExactMass>
454.2275

> <HeavyAtoms>
31

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
397.48

> <RotatableBonds>
6

> <HydrogenBondDonors>
10

> <HydrogenBondAcceptors>
14

> <SLogP>
-2.07

> <SMR>
109.93

> <TPSA>
266.52

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
17

> <MolecularComplexity>
50

$$$$
Sulbenicillin
  NPC     12051113412D          

 28 30  0  0  0  0            999 V2000
    2.6767    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    1.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.5655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    0.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2060    0.8205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2060    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    2.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    1.6455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    1.9004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6586    2.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    2.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    3.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    0.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    0.8287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275    1.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -0.8233    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  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 14  1  1  0  0  0
  6 15  1  6  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
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  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
M  END
>  <Name>
Sulbenicillin

> <MolecularFormula>
C16H18N2O7S2

> <MolecularWeight>
414.45

> <ExactMass>
414.0555

> <HeavyAtoms>
27

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
342.09

> <RotatableBonds>
5

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
2.64

> <SMR>
98.34

> <TPSA>
141.08

> <Fsp3Carbons>
0.44

> <Sp3Carbons>
7

> <MolecularComplexity>
75

$$$$
Topterone
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
    0.2712   -0.6337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9848   -0.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4425   -0.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2712   -1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7784   -0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -0.6337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4425    0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    0.8564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2712    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    2.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -1.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -0.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -0.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.1913    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
  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
 10 17  1  6  0  0  0
 10 18  1  1  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  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
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 20 22  1  0  0  0  0
  2 25  1  6  0  0  0
  3 26  1  6  0  0  0
  1 27  1  1  0  0  0
M  END
>  <Name>
Topterone

> <MolecularFormula>
C22H34O2

> <MolecularWeight>
330.50

> <ExactMass>
330.2559

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
352.02

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
5.34

> <SMR>
97.08

> <TPSA>
37.30

> <Fsp3Carbons>
0.86

> <Sp3Carbons>
19

> <MolecularComplexity>
42

$$$$
Estriol succinate
  NPC     12051113412D          

 35 38  0  0  1  0            999 V2000
   -0.7234    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    0.4293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3791    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -0.3957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3791   -0.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3791   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -2.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.3957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1200   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    0.0168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4299    0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -1.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -2.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.6842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3749    1.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    3.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    3.5526    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  6  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
 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
  5 15  1  6  0  0  0
  9 15  2  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  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  1  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
 18 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Name>
Estriol succinate

> <MolecularFormula>
C26H32O9

> <MolecularWeight>
488.53

> <ExactMass>
488.2046

> <HeavyAtoms>
35

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
458.65

> <RotatableBonds>
10

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
3.98

> <SMR>
122.63

> <TPSA>
147.43

> <Fsp3Carbons>
0.62

> <Sp3Carbons>
16

> <MolecularComplexity>
45

$$$$
Disopyramide
  NPC     12051113412D          

 25 26  0  0  0  0            999 V2000
    1.2071   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -1.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -0.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    2.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699    1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -0.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -2.9040    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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 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
 11 16  2  0  0  0  0
  7 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
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Name>
Disopyramide

> <MolecularFormula>
C21H29N3O

> <MolecularWeight>
339.47

> <ExactMass>
339.2311

> <HeavyAtoms>
25

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
348.65

> <RotatableBonds>
8

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.22

> <SMR>
103.76

> <TPSA>
59.22

> <Fsp3Carbons>
0.43

> <Sp3Carbons>
9

> <MolecularComplexity>
58

$$$$
Benzthiazide
  NPC     12051113412D          

 26 28  0  0  0  0            999 V2000
   -3.1055    0.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    1.6211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    2.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075    2.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.8539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -3.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -2.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.6211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    2.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -0.0289    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  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  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  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
  8 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Name>
Benzthiazide

> <MolecularFormula>
C15H14ClN3O4S3

> <MolecularWeight>
431.94

> <ExactMass>
430.9835

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
329.60

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
4.88

> <SMR>
104.25

> <TPSA>
118.69

> <Fsp3Carbons>
0.13

> <Sp3Carbons>
2

> <MolecularComplexity>
73

$$$$
Ezetimibe
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
    1.3898   -2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -3.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   -4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -2.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -4.2320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2404   -3.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -5.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649   -3.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4630   -4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721   -3.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -3.0132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3816   -2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8099   -2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8057   -1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0842   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756   -1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -4.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -2.5825    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -1.5564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7  9  1  6  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 13 15  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
 11 10  1  6  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  2  0  0  0  0
  5  6  2  0  0  0  0
 24 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 14 21  1  1  0  0  0
  1  2  2  0  0  0  0
 12 27  2  0  0  0  0
 12 13  1  0  0  0  0
  1 28  1  0  0  0  0
 13 14  1  0  0  0  0
 24 29  1  0  0  0  0
 14 11  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Name>
Ezetimibe

> <MolecularFormula>
C24H21F2NO3

> <MolecularWeight>
409.43

> <ExactMass>
409.1489

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
364.73

> <RotatableBonds>
6

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
4.89

> <SMR>
108.82

> <TPSA>
60.77

> <Fsp3Carbons>
0.21

> <Sp3Carbons>
5

> <MolecularComplexity>
57

$$$$
Thiamphenicol
  NPC     12051113412D          

 25 25  0  0  1  0            999 V2000
    0.3106   -2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -2.5740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -2.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -3.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    0.7260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2289    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.1385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9145    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -1.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    3.6135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    3.6135    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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Name>
Thiamphenicol

> <MolecularFormula>
C14H18Cl2N2O6S

> <MolecularWeight>
413.27

> <ExactMass>
412.0263

> <HeavyAtoms>
25

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
337.97

> <RotatableBonds>
9

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
8

> <SLogP>
2.14

> <SMR>
94.00

> <TPSA>
135.79

> <Fsp3Carbons>
0.43

> <Sp3Carbons>
6

> <MolecularComplexity>
69

$$$$
Methylergometrine
  NPC     12051113412D          

 25 28  0  0  1  0            999 V2000
    3.5795   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244   -1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -0.4364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6357   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -0.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -1.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    0.0766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7871    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    1.3434    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1010    2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    0.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3503    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    0.2039    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
  3  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  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
 13 11  1  1  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
 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
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 24  1  0  0  0  0
 22 25  1  0  0  0  0
 15 25  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Name>
Methylergometrine

> <MolecularFormula>
C20H25N3O2

> <MolecularWeight>
339.43

> <ExactMass>
339.1947

> <HeavyAtoms>
25

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
318.06

> <RotatableBonds>
4

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
5

> <SLogP>
2.91

> <SMR>
101.13

> <TPSA>
68.36

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
9

> <MolecularComplexity>
70

$$$$
Loxoribine
  NPC     12051113412D          

 24 26  0  0  0  0            999 V2000
    0.7236    0.2012    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0077    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.6135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4433    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -2.3952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4395    1.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    0.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.6135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9403   -2.3952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5533   -3.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    2.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    0.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -3.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  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  2  0  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  1  0  0  0  0
  8 15  1  6  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
 13 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5  9  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Name>
Loxoribine

> <MolecularFormula>
C13H17N5O6

> <MolecularWeight>
339.30

> <ExactMass>
339.1179

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
269.12

> <RotatableBonds>
4

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
11

> <SLogP>
0.05

> <SMR>
84.41

> <TPSA>
170.69

> <Fsp3Carbons>
0.46

> <Sp3Carbons>
6

> <MolecularComplexity>
76

$$$$
Drostanolone
  NPC     12051113412D          

 22 25  0  0  1  0            999 V2000
   -2.9016   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    0.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4727   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    0.3284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7582   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    1.1534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0437    1.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    0.3284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3852   -0.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1698    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -1.1640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248   -1.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -0.9091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3265   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -0.0841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4727    1.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.5659    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
  4  6  1  0  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  1  6  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
  4 19  1  0  0  0  0
  9 19  1  0  0  0  0
  6 20  1  6  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Name>
Drostanolone

> <MolecularFormula>
C20H32O2

> <MolecularWeight>
304.47

> <ExactMass>
304.2402

> <HeavyAtoms>
22

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
320.06

> <RotatableBonds>
0

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.49

> <SMR>
87.80

> <TPSA>
37.30

> <Fsp3Carbons>
0.95

> <Sp3Carbons>
19

> <MolecularComplexity>
37

$$$$
Cefuzonam
  NPC     12051113412D          

 33 36  0  0  0  0            999 V2000
    6.2416   -4.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -4.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250   -5.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -5.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -4.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -3.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1833   -4.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -0.9374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -1.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -0.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -3.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -4.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -4.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -4.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -3.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -4.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -3.4416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0083   -4.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -4.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -3.0269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -2.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -5.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -4.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -4.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0  0  0  0
  9 10  2  0  0  0  0
 15 17  1  0  0  0  0
  1  2  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 16 19  2  0  0  0  0
  4  5  2  0  0  0  0
 16 20  1  0  0  0  0
  6 20  1  1  0  0  0
  5  1  1  0  0  0  0
  7 21  2  0  0  0  0
 22 23  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  2  3  2  0  0  0  0
 22 27  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
 22 28  1  6  0  0  0
 24 29  1  0  0  0  0
 10 14  1  0  0  0  0
 29 30  2  0  0  0  0
  7 23  1  0  0  0  0
 29 31  1  0  0  0  0
 14 15  2  0  0  0  0
 25 32  1  0  0  0  0
 22  6  1  0  0  0  0
 32 33  1  0  0  0  0
 33  2  1  0  0  0  0
M  END
>  <Name>
Cefuzonam

> <MolecularFormula>
C16H15N7O5S4

> <MolecularWeight>
513.59

> <ExactMass>
513.0017

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
385.35

> <RotatableBonds>
8

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
12

> <SLogP>
1.60

> <SMR>
122.39

> <TPSA>
172.99

> <Fsp3Carbons>
0.31

> <Sp3Carbons>
5

> <MolecularComplexity>
84

$$$$
Dicloxacillin
  NPC     12051113412D          

 33 36  0  0  0  0            999 V2000
    1.7873   -0.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5798    0.1865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9574   -0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5798   -1.1469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    0.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -0.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    0.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -0.8143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -1.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    0.3481    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655    1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    0.9169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    2.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -1.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -1.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085    0.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  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
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
 22 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  6  0  0  0
  5 27  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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
 14 31  1  0  0  0  0
  7 30  1  0  0  0  0
  3 28  1  1  0  0  0
  7 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  1  29
M  SBL   1  1  34
M  SMT   1 Me
M  SAL   2  3  28  32  33
M  SBL   2  1  33
M  SMT   2 COOH
M  SAL   3  1  30
M  SBL   3  1  32
M  SMT   3 Me
M  SAL   4  1  31
M  SBL   4  1  31
M  SMT   4 Me
M  END
>  <Name>
Dicloxacillin

> <MolecularFormula>
C19H17Cl2N3O5S

> <MolecularWeight>
470.33

> <ExactMass>
469.0266

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
370.78

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
8

> <SLogP>
4.35

> <SMR>
113.73

> <TPSA>
112.74

> <Fsp3Carbons>
0.37

> <Sp3Carbons>
7

> <MolecularComplexity>
78

$$$$
Bekanamycin
  NPC     12051113412D          

 33 35  0  0  0  0            999 V2000
    0.9063   -0.3869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0815   -0.3869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6394    0.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -1.0861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3360   -1.0861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4481    0.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    0.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9063   -1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -1.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -1.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -1.8126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1703    0.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    1.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1995   -1.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4481   -2.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    1.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3218    2.3557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1846    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -0.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -1.7786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1533    2.3592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3516    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420   -0.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4420   -1.7786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4575   -2.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    2.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    2.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -1.0794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0156    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -2.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -1.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    1.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 14 10  1  6  0  0  0
 11 15  1  6  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  1  0  0  0
 17 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  6  0  0  0
 21 27  1  6  0  0  0
 22 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
  8 11  1  0  0  0  0
 17 21  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Name>
Bekanamycin

> <MolecularFormula>
C18H36N4O11

> <MolecularWeight>
484.50

> <ExactMass>
484.2381

> <HeavyAtoms>
33

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
423.57

> <RotatableBonds>
6

> <HydrogenBondDonors>
11

> <HydrogenBondAcceptors>
15

> <SLogP>
-2.43

> <SMR>
116.45

> <TPSA>
286.75

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
18

> <MolecularComplexity>
49

$$$$
Furazabol
  NPC     12051113412D          

 28 32  0  0  0  0            999 V2000
   -0.0174    0.0696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7008   -0.3482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7399   -0.3482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0174    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.0696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7008   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -1.1817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4451    0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    0.9010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2025   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    1.1535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4212    1.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -0.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    1.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -1.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    0.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -0.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -2.0023    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
  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  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  6  0  0  0
 16 22  1  1  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  5 27  1  6  0  0  0
  7 28  1  6  0  0  0
M  END
>  <Name>
Furazabol

> <MolecularFormula>
C20H30N2O2

> <MolecularWeight>
330.46

> <ExactMass>
330.2307

> <HeavyAtoms>
24

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
316.16

> <RotatableBonds>
0

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.06

> <SMR>
90.72

> <TPSA>
59.15

> <Fsp3Carbons>
0.90

> <Sp3Carbons>
18

> <MolecularComplexity>
55

$$$$
Kanamycin c
  NPC     12051113412D          

 33 35  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  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
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
>  <Name>
Kanamycin c

> <MolecularFormula>
C18H36N4O11

> <MolecularWeight>
484.50

> <ExactMass>
484.2381

> <HeavyAtoms>
33

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
423.57

> <RotatableBonds>
6

> <HydrogenBondDonors>
11

> <HydrogenBondAcceptors>
15

> <SLogP>
-2.43

> <SMR>
116.45

> <TPSA>
286.75

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
18

> <MolecularComplexity>
48

$$$$
Fumagillin
  NPC     12051113412D          

 33 35  0  0  1  0            999 V2000
    1.9520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3465    2.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1997    3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    4.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    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  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
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  3 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 27 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
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Name>
Fumagillin

> <MolecularFormula>
C26H34O7

> <MolecularWeight>
458.54

> <ExactMass>
458.2305

> <HeavyAtoms>
33

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
464.33

> <RotatableBonds>
11

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
5.63

> <SMR>
126.66

> <TPSA>
97.89

> <Fsp3Carbons>
0.54

> <Sp3Carbons>
14

> <MolecularComplexity>
49

$$$$
Fluprednisolone
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
    0.2040   -0.5602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9095   -0.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5048   -0.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2040   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    0.6467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7119   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5048    0.6295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4565   -1.8261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6704    0.9580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1591    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    1.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -2.7425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    1.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    2.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    1.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -1.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    0.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -1.0375    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
  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
  8 17  1  1  0  0  0
  9 18  1  6  0  0  0
 10 19  1  1  0  0  0
 10 20  1  6  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  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
 22 25  1  0  0  0  0
  1 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Name>
Fluprednisolone

> <MolecularFormula>
C21H27FO5

> <MolecularWeight>
378.43

> <ExactMass>
378.1843

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
361.88

> <RotatableBonds>
2

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
5

> <SLogP>
2.65

> <SMR>
97.35

> <TPSA>
94.83

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
15

> <MolecularComplexity>
52

$$$$
Etisomicin
  NPC     12051113412D          

 32 34  0  0  0  0            999 V2000
    6.7428   -1.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4449   -2.4387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7428   -2.0274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5866   -0.7603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2971   -1.1840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8637   -1.1674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0116   -0.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449   -3.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -3.6643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8512   -1.9900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0116   -3.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678   -2.0274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4449   -0.7852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2888   -2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -3.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -4.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -4.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0199   -4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -0.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991    0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199   -2.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449    0.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783   -2.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449   -4.8982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -3.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  6  0  0  0
  6  4  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  1  0  0  0
  9  8  1  6  0  0  0
 10 17  1  0  0  0  0
 11  9  1  0  0  0  0
 12 15  1  0  0  0  0
 13  1  1  0  0  0  0
 14  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 20  1  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  6  0  0  0
  3 23  1  6  0  0  0
 13 24  1  6  0  0  0
 12 25  1  6  0  0  0
 10 26  1  1  0  0  0
 19 27  1  6  0  0  0
 28 30  1  0  0  0  0
 29 10  1  0  0  0  0
 30 16  1  0  0  0  0
 31 21  1  0  0  0  0
 32 31  1  0  0  0  0
  2 12  1  0  0  0  0
  6 10  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Name>
Etisomicin

> <MolecularFormula>
C20H39N5O7

> <MolecularWeight>
461.55

> <ExactMass>
461.2849

> <HeavyAtoms>
32

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
431.37

> <RotatableBonds>
7

> <HydrogenBondDonors>
8

> <HydrogenBondAcceptors>
12

> <SLogP>
0.54

> <SMR>
121.86

> <TPSA>
217.86

> <Fsp3Carbons>
0.90

> <Sp3Carbons>
18

> <MolecularComplexity>
62

$$$$
Lisuride
  NPC     12051113412D          

 25 28  0  0  1  0            999 V2000
    3.5439   -1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -0.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -0.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7477    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    1.2409    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0648    2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.8601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3872    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    0.4541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726   -0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.1037    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
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  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  0  0  0  0
 13 11  1  1  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
 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
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 24  1  0  0  0  0
 22 25  1  0  0  0  0
 15 25  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Name>
Lisuride

> <MolecularFormula>
C20H26N4O

> <MolecularWeight>
338.45

> <ExactMass>
338.2107

> <HeavyAtoms>
25

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
320.27

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
4.11

> <SMR>
104.06

> <TPSA>
51.37

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
9

> <MolecularComplexity>
65

$$$$
Cilengitide
  NPC     12051113412D          

 42 43  0  0  0  0            999 V2000
   -0.6229   -3.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -3.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6288   -3.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798   -4.0366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0505   -4.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -2.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -3.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4723   -4.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -3.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    1.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    2.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    2.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -1.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.8892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0320   -1.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -0.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -1.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -0.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0799   -1.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    0.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -4.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -4.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -3.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -4.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 22  1  1  0  0  0
  2  4  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 22 23  1  0  0  0  0
 11 10  2  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
  9 12  1  6  0  0  0
  4  3  2  0  0  0  0
  2  5  1  1  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 27  2  0  0  0  0
 32  8  1  0  0  0  0
  1 13  1  0  0  0  0
 11  1  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 31  2  0  0  0  0
 30 33  1  1  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
 33 34  1  0  0  0  0
 21 25  1  0  0  0  0
 34 35  2  0  0  0  0
 15 17  2  0  0  0  0
 34 36  1  0  0  0  0
 18  4  1  0  0  0  0
  5  7  1  0  0  0  0
 28 29  1  0  0  0  0
 37 38  2  0  0  0  0
  1  2  1  0  0  0  0
 38 39  1  0  0  0  0
 18 19  1  0  0  0  0
 39 40  2  0  0  0  0
 19 21  1  0  0  0  0
 40 41  1  0  0  0  0
 21 20  2  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
>  <Name>
Cilengitide

> <MolecularFormula>
C27H40N8O7

> <MolecularWeight>
588.66

> <ExactMass>
588.3020

> <HeavyAtoms>
42

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
563.17

> <RotatableBonds>
10

> <HydrogenBondDonors>
8

> <HydrogenBondAcceptors>
15

> <SLogP>
-0.25

> <SMR>
154.78

> <TPSA>
235.91

> <Fsp3Carbons>
0.52

> <Sp3Carbons>
14

> <MolecularComplexity>
68

$$$$
Acitretin
  NPC     12051113412D          

 24 24  0  0  0  0            999 V2000
    1.0592    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360    1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615    2.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2330    0.8096    0.0000 O   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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 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
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Name>
Acitretin

> <MolecularFormula>
C21H26O3

> <MolecularWeight>
326.43

> <ExactMass>
326.1882

> <HeavyAtoms>
24

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
353.85

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
5.17

> <SMR>
100.53

> <TPSA>
46.53

> <Fsp3Carbons>
0.29

> <Sp3Carbons>
6

> <MolecularComplexity>
36

$$$$
Drospirenone
  NPC     12051113412D          

 30 36  0  0  0  0            999 V2000
    0.9630   -2.2199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6307   -1.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -3.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -4.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -5.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -3.8713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8814   -4.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -3.4551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4571   -3.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4584   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -2.6333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2546   -3.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4540   -4.6954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1702   -5.1088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4541   -5.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6737   -3.4537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3815   -3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -5.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -0.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631   -3.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -4.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -4.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 16 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
  6  9  1  0  0  0  0
 21  1  1  0  0  0  0
  1 16  1  0  0  0  0
 17 22  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 18 20  1  1  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
 10  9  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 21 23  1  1  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  6  0  0  0
 10 12  1  0  0  0  0
  7 24  2  0  0  0  0
 11 19  1  0  0  0  0
  3 25  2  0  0  0  0
 18 13  1  0  0  0  0
 10 26  1  1  0  0  0
 12 13  1  0  0  0  0
 13 27  1  1  0  0  0
  6  7  1  0  0  0  0
 16 28  1  1  0  0  0
  1  2  1  1  0  0  0
 12 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Name>
Drospirenone

> <MolecularFormula>
C24H30O3

> <MolecularWeight>
366.49

> <ExactMass>
366.2195

> <HeavyAtoms>
27

> <Rings>
7

> <AromaticRings>
0

> <MolecularVolume>
355.69

> <RotatableBonds>
0

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
4.59

> <SMR>
100.01

> <TPSA>
45.44

> <Fsp3Carbons>
0.83

> <Sp3Carbons>
20

> <MolecularComplexity>
41

$$$$
Estrofurate
  NPC     12051113412D          

 30 34  0  0  0  0            999 V2000
    2.1126    1.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -3.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1678   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -3.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -1.9220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2561   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -1.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9680   -1.9285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -0.6857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3123   -3.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -3.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   -2.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -2.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  2  3  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
 10  9  2  0  0  0  0
  9  6  1  0  0  0  0
 10 11  1  0  0  0  0
  4  5  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
  5  1  1  0  0  0  0
  7 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 14  1  0  0  0  0
 24 26  2  0  0  0  0
 22  4  1  6  0  0  0
 11 12  1  0  0  0  0
 22 27  1  1  0  0  0
 12 13  1  0  0  0  0
 18 28  1  1  0  0  0
 13 15  2  0  0  0  0
 19 29  1  6  0  0  0
 14 15  1  0  0  0  0
 14 30  1  6  0  0  0
M  END
>  <Name>
Estrofurate

> <MolecularFormula>
C24H26O4

> <MolecularWeight>
378.46

> <ExactMass>
378.1831

> <HeavyAtoms>
28

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
356.84

> <RotatableBonds>
3

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.87

> <SMR>
104.95

> <TPSA>
59.67

> <Fsp3Carbons>
0.46

> <Sp3Carbons>
11

> <MolecularComplexity>
51

$$$$
Levocabastine
  NPC     12051113412D          

 32 35  0  0  0  0            999 V2000
    6.6901   -1.8801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2225   -2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006   -1.1803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3258   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189   -0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257   -1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -3.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -1.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399   -3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -1.8521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9085   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0404   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -3.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -3.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -4.5839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698   -1.0275    0.0000 H   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  6  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  1  1  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  2  0  0  0  0
  8 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  3  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 21 22  1  0  0  0  0
 29 30  1  0  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Name>
Levocabastine

> <MolecularFormula>
C26H29FN2O2

> <MolecularWeight>
420.52

> <ExactMass>
420.2213

> <HeavyAtoms>
31

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
409.01

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
5.75

> <SMR>
118.55

> <TPSA>
64.33

> <Fsp3Carbons>
0.46

> <Sp3Carbons>
12

> <MolecularComplexity>
60

$$$$
Nivacortol
  NPC     12051113412D          

 35 40  0  0  0  0            999 V2000
    1.3690    0.2773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6564    0.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0887    0.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3690   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    0.2773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6564    1.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    1.5095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8715    0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    1.7622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0571    2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    2.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -0.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -0.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -1.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892   -3.9141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -0.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.1023    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
  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  1  0  0  0
  8 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  6  0  0  0
 14 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  3  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14 16  1  0  0  0  0
 18 21  2  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
  2 33  1  6  0  0  0
  3 34  1  6  0  0  0
  1 35  1  1  0  0  0
M  END
>  <Name>
Nivacortol

> <MolecularFormula>
C28H31FN2O

> <MolecularWeight>
430.56

> <ExactMass>
430.2420

> <HeavyAtoms>
32

> <Rings>
6

> <AromaticRings>
2

> <MolecularVolume>
412.74

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
5.84

> <SMR>
123.88

> <TPSA>
38.05

> <Fsp3Carbons>
0.54

> <Sp3Carbons>
15

> <MolecularComplexity>
68

$$$$
Deserpidine
  NPC     12051113412D          

 45 50  0  0  0  0            999 V2000
   -1.7471    1.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4887    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    1.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    2.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.1223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2801    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    0.5430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9710   -0.6805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6395    3.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722    2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6744   -1.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277    2.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -0.6385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2484   -1.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -1.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -1.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -0.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -0.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -3.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557   -2.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849   -3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    2.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -0.1605    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  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  2  0  0  0  0
 35 36  1  0  0  0  0
  1 43  1  1  0  0  0
  9 44  1  6  0  0  0
 13 45  1  6  0  0  0
M  END
>  <Name>
Deserpidine

> <MolecularFormula>
C32H38N2O8

> <MolecularWeight>
578.65

> <ExactMass>
578.2628

> <HeavyAtoms>
42

> <Rings>
6

> <AromaticRings>
2

> <MolecularVolume>
534.76

> <RotatableBonds>
9

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
10

> <SLogP>
5.42

> <SMR>
157.30

> <TPSA>
104.79

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
16

> <MolecularComplexity>
65

$$$$
Epicriptine
  NPC     12051113412D          

 46 52  0  0  1  0            999 V2000
   -1.0698   -0.5119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7713   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -0.4766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5081   -1.3103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2340   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517   -0.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032   -0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    0.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -2.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    0.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -0.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2538    1.1726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6875    0.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -0.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7975   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    2.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    1.2318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7138    2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    2.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8278    3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -0.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    2.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.8193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1428    1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    0.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    1.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    1.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  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  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
  9 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  1  0  0  0
  1 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 21  1  6  0  0  0
 27 32  1  0  0  0  0
 24 27  1  0  0  0  0
 36 24  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 31 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 31  1  0  0  0  0
 26 38  2  0  0  0  0
 33 39  2  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 32 44  1  1  0  0  0
 24 45  1  6  0  0  0
 36 46  1  1  0  0  0
M  END
>  <Name>
Epicriptine

> <MolecularFormula>
C32H43N5O5

> <MolecularWeight>
577.71

> <ExactMass>
577.3264

> <HeavyAtoms>
42

> <Rings>
7

> <AromaticRings>
2

> <MolecularVolume>
534.31

> <RotatableBonds>
5

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
10

> <SLogP>
4.37

> <SMR>
159.31

> <TPSA>
120.28

> <Fsp3Carbons>
0.66

> <Sp3Carbons>
21

> <MolecularComplexity>
80

$$$$
Ceftibuten
  NPC     12051113412D          

 28 30  0  0  0  0            999 V2000
    1.9185   -0.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    0.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0459   -0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6178    0.5539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    0.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -2.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -0.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    0.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -0.7117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    0.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    2.9290    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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 21 22  1  0  0  0  0
  2 24  1  6  0  0  0
 18 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
M  END
>  <Name>
Ceftibuten

> <MolecularFormula>
C15H14N4O6S2

> <MolecularWeight>
410.42

> <ExactMass>
410.0355

> <HeavyAtoms>
27

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
332.72

> <RotatableBonds>
6

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
10

> <SLogP>
0.81

> <SMR>
99.01

> <TPSA>
162.92

> <Fsp3Carbons>
0.27

> <Sp3Carbons>
4

> <MolecularComplexity>
65

$$$$
Dimyristoyl lecithin
  NPC     12051113412D          

 46 45  0  0  0  0            999 V2000
    5.4194   -5.3875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577   -5.1467    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9426   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964   -6.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926   -4.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -3.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -6.1363    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8365   -5.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096   -4.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968   -5.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0016   -5.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604   -4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -3.1611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5333   -2.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282   -1.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128   -3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891   -2.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9756   -2.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1938   -2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4752   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8636   -2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1451   -3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4214   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028   -3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480   -2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0294   -3.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3057   -2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5873   -3.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9175   -3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443   -3.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 17  1  1  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  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 19  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 22  1  0  0  0  0
 30 20  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  2  0  0  0  0
 34 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 45  1  0  0  0  0
 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 36  1  0  0  0  0
 32 13  1  0  0  0  0
M  CHG  2   2   1   7  -1
M  END
>  <Name>
Dimyristoyl lecithin

> <MolecularFormula>
C36H72NO8P

> <MolecularWeight>
677.93

> <ExactMass>
677.4996

> <HeavyAtoms>
46

> <Rings>
0

> <AromaticRings>
0

> <MolecularVolume>
727.23

> <RotatableBonds>
36

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
9

> <SLogP>
10.48

> <SMR>
187.88

> <TPSA>
111.19

> <Fsp3Carbons>
0.94

> <Sp3Carbons>
34

> <MolecularComplexity>
49

$$$$
Tocofibrate
  NPC     12051113412D          

 44 46  0  0  1  0            999 V2000
    8.0798    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3236    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280    0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584    0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -0.0681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3495    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   -0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -0.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6193   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9373   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5816   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    2.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    3.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    4.4302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    3.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829    2.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -2.1698    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  6  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  6  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  6  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  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  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
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 32 38  2  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 21 43  2  0  0  0  0
 43 44  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
>  <Name>
Tocofibrate

> <MolecularFormula>
C39H59ClO4

> <MolecularWeight>
627.34

> <ExactMass>
626.4102

> <HeavyAtoms>
44

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
656.27

> <RotatableBonds>
17

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
12.12

> <SMR>
185.54

> <TPSA>
46.83

> <Fsp3Carbons>
0.67

> <Sp3Carbons>
26

> <MolecularComplexity>
49

$$$$
Paramethasone
  NPC     12051113412D          

 31 34  0  0  1  0            999 V2000
    2.9810   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -3.0574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -2.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.9949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2569   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    0.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    0.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8277    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    0.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1465    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    2.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    3.8175    0.0000 O   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  1  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  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
 15 14  1  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  1  0  0  0
 17  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23  2  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
M  APO  9   2   1   4   1   5   1   7   1  15   1  17   1  18   1  21   1  23   1
M  END
>  <Name>
Paramethasone

> <MolecularFormula>
C24H31FO6

> <MolecularWeight>
434.50

> <ExactMass>
434.2105

> <HeavyAtoms>
31

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
419.93

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.47

> <SMR>
111.45

> <TPSA>
100.90

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
17

> <MolecularComplexity>
49

$$$$
Cortivazol
  NPC     12051113412D          

 42 47  0  0  1  0            999 V2000
    3.7856    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606    0.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4757   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.0293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9766   -0.3832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9766   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -1.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -0.3832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4523    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    0.0293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2621    0.8543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4523    1.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.8543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6323    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    2.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    3.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    3.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    4.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508   -0.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -1.4632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -2.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -2.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828   -3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -0.7957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.7957    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
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  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
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 20 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  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
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  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
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 16 40  1  6  0  0  0
  5 41  1  1  0  0  0
  4 42  1  6  0  0  0
M  END
>  <Name>
Cortivazol

> <MolecularFormula>
C32H38N2O5

> <MolecularWeight>
530.65

> <ExactMass>
530.2781

> <HeavyAtoms>
39

> <Rings>
6

> <AromaticRings>
2

> <MolecularVolume>
508.39

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
5.16

> <SMR>
148.19

> <TPSA>
101.65

> <Fsp3Carbons>
0.53

> <Sp3Carbons>
17

> <MolecularComplexity>
69

$$$$
Samixogrel
  NPC     12051113412D          

 33 35  0  0  0  0            999 V2000
   -1.4026    0.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -3.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -4.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2911   -3.2194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4278   -4.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1393   -4.8708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -2.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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 20  9  1  0  0  0  0
  8 10  1  0  0  0  0
 18 21  1  0  0  0  0
  2  3  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
  5  6  2  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
  6  1  1  0  0  0  0
 25 26  2  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  2  0  0  0  0
 27 28  2  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
  3  7  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 13 15  2  0  0  0  0
 28 31  1  0  0  0  0
  3  4  2  0  0  0  0
 24 32  2  0  0  0  0
  9 16  2  0  0  0  0
 24 33  2  0  0  0  0
M  END
>  <Name>
Samixogrel

> <MolecularFormula>
C25H25ClN2O4S

> <MolecularWeight>
485.00

> <ExactMass>
484.1224

> <HeavyAtoms>
33

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
433.12

> <RotatableBonds>
10

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
6.31

> <SMR>
130.12

> <TPSA>
96.36

> <Fsp3Carbons>
0.20

> <Sp3Carbons>
5

> <MolecularComplexity>
72

$$$$
