Elinogrel
  NPC     12051113412D          

 34 37  0  0  0  0            999 V2000
    5.1112    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    1.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    1.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    1.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335   -0.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.9550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   -1.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -0.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826   -0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031   -0.3512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306   -0.8781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -0.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112   -0.1300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 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
 24 26  1  0  0  0  0
 21 26  1  0  0  0  0
 13 27  2  0  0  0  0
 27 28  1  0  0  0  0
 10 28  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
  3 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Name>
Elinogrel

> <MolecularFormula>
C20H15ClFN5O5S2

> <MolecularWeight>
523.95

> <ExactMass>
523.0187

> <HeavyAtoms>
34

> <Rings>
4

> <AromaticRings>
4

> <MolecularVolume>
389.73

> <RotatableBonds>
6

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
10

> <SLogP>
5.81

> <SMR>
128.53

> <TPSA>
142.16

> <Fsp3Carbons>
0.05

> <Sp3Carbons>
1

> <MolecularComplexity>
86

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;5192845c18c028024a902814514e0850180805522083f840801040c01041066830240000080b22ce6190d01004c003020c00453440c04000a5008008208009104800c892a4e3a005000240440b30804804010683c108a140380480621008282390400821018290400058860884934034885600241324308040c095004e01261c

$$$$
Rolapitant
  NPC     12051113412D          

 35 38  0  0  0  0            999 V2000
   -2.9758   -4.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903   -4.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028   -4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019   -5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -6.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -4.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6718   -3.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -2.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -2.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7174   -2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -0.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -4.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -4.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3930   -4.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -4.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -2.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -4.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -5.1958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -5.4958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -4.0667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  2  0  0  0  0
 12 19  1  0  0  0  0
  3  4  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 14  1  0  0  0  0
 20 22  1  1  0  0  0
  8  9  1  0  0  0  0
 21 23  2  0  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
 10 11  1  0  0  0  0
 24 25  2  0  0  0  0
 11 14  1  0  0  0  0
 25 26  1  0  0  0  0
  9  1  1  6  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  4  5  1  0  0  0  0
 26 28  1  0  0  0  0
  9 12  1  1  0  0  0
 28 29  1  0  0  0  0
 14 13  1  1  0  0  0
 28 30  1  0  0  0  0
  1  2  2  0  0  0  0
 28 31  1  0  0  0  0
  5  6  2  0  0  0  0
 24 32  1  0  0  0  0
  6  1  1  0  0  0  0
 32 33  1  0  0  0  0
  7  8  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Name>
Rolapitant

> <MolecularFormula>
C25H26F6N2O2

> <MolecularWeight>
500.48

> <ExactMass>
500.1898

> <HeavyAtoms>
35

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
427.34

> <RotatableBonds>
7

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
6.59

> <SMR>
117.77

> <TPSA>
50.36

> <Fsp3Carbons>
0.48

> <Sp3Carbons>
12

> <MolecularComplexity>
67

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;2402042594089c20607001c2009000881981810c00001404141a00c00020000402201055480380101008889408881200012a00055190e01001004060d00208006068020904205160520000400064808001400212940520810121000a0810410160c000810000200510879080a21100000040041420040a800600000024f0000c

$$$$
Tozasertib
  NPC     12051113412D          

 33 37  0  0  1  0            999 V2000
    6.8090    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321    1.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    2.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    5.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    5.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4459    5.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    6.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667    6.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    3.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    2.7935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    4.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    4.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    5.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    5.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    5.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    6.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    2.6724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  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  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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  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
 28 30  1  0  0  0  0
 24 31  2  0  0  0  0
 31 32  1  0  0  0  0
 21 32  2  0  0  0  0
 19 33  1  0  0  0  0
  8 33  2  0  0  0  0
M  END
>  <Name>
Tozasertib

> <MolecularFormula>
C23H28N8OS

> <MolecularWeight>
464.59

> <ExactMass>
464.2107

> <HeavyAtoms>
33

> <Rings>
5

> <AromaticRings>
3

> <MolecularVolume>
403.50

> <RotatableBonds>
7

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
4.49

> <SMR>
132.16

> <TPSA>
102.07

> <Fsp3Carbons>
0.39

> <Sp3Carbons>
9

> <MolecularComplexity>
79

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;8400244811801c8001220140030440041d5a01142020c058214010c000110b40222228040881a10020108b9000e2a2000890811040406104ac1000588880081c4040511014035104800200c42981884440c04784100281647080043a1050600001c00820800060010200800ae01201011941842a15a520910a80818067068a02

$$$$
Coleneuramide
  NPC     12051113412D          

 54 58  0  0  0  0            999 V2000
   -1.5583   -2.8292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9750   -2.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -2.1150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2134   -2.8325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7967   -3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -3.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -2.4167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2995   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115   -1.5917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0080   -2.4167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7168   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336   -2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -1.1799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4332   -1.6002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4501    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -0.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1506   -1.1959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9292   -1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -0.1290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1458   -2.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -2.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -3.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -4.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078   -4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391   -2.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -4.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -1.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8018   -0.6861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2154    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    0.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    0.6528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0159    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9153   -0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7241   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6519   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 19 26  1  1  0  0  0
  7  8  1  0  0  0  0
 11 27  1  1  0  0  0
 11 15  1  0  0  0  0
 12 28  1  6  0  0  0
 12 13  1  0  0  0  0
  8 29  1  6  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
  1 30  1  1  0  0  0
 14 16  1  0  0  0  0
 30 31  2  0  0  0  0
 15 16  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
  1  2  1  0  0  0  0
  5 34  1  0  0  0  0
  1  6  1  0  0  0  0
  4 35  1  1  0  0  0
  2  3  1  0  0  0  0
 35 36  1  0  0  0  0
 15 18  1  0  0  0  0
 36 37  1  0  0  0  0
 16 20  1  0  0  0  0
 36 38  2  0  0  0  0
 19 17  1  0  0  0  0
  3 39  1  6  0  0  0
 17 18  1  0  0  0  0
 39 40  1  0  0  0  0
 19 20  1  0  0  0  0
 40 41  1  0  0  0  0
  7 10  1  0  0  0  0
 41 42  1  0  0  0  0
  8  9  1  0  0  0  0
 40 43  1  1  0  0  0
  9 12  1  0  0  0  0
 39 44  1  0  0  0  0
 11 10  1  0  0  0  0
 23 45  1  0  0  0  0
 11 12  1  0  0  0  0
 45 46  1  0  0  0  0
 20 21  1  0  0  0  0
 45 47  1  6  0  0  0
 21 22  1  0  0  0  0
 46 48  1  0  0  0  0
 22 23  1  0  0  0  0
 48 49  1  0  0  0  0
 23 19  1  0  0  0  0
 49 50  1  0  0  0  0
  3  4  1  0  0  0  0
 50 51  1  0  0  0  0
 20 24  1  6  0  0  0
 50 52  1  0  0  0  0
  4  5  1  0  0  0  0
 15 53  1  6  0  0  0
 16 25  1  1  0  0  0
 23 54  1  6  0  0  0
M  END
>  <Name>
Coleneuramide

> <MolecularFormula>
C39H68N2O8

> <MolecularWeight>
692.97

> <ExactMass>
692.4976

> <HeavyAtoms>
49

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
708.50

> <RotatableBonds>
12

> <HydrogenBondDonors>
6

> <HydrogenBondAcceptors>
10

> <SLogP>
6.59

> <SMR>
191.02

> <TPSA>
159.65

> <Fsp3Carbons>
0.95

> <Sp3Carbons>
37

> <MolecularComplexity>
66

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200000248400a42080101242001080001981010c00400000101001800010001422301045020309000000088420880000100200084100600007025000000001006218802200201048020000600000804002040000100520200169020e08000120c4400002090024010000a09a0271018004040c04200408000408010004000084

$$$$
Esomeprazole
  NPC     12051113412D          

 24 26  0  0  1  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Name>
Esomeprazole

> <MolecularFormula>
C17H19N3O3S

> <MolecularWeight>
345.42

> <ExactMass>
345.1147

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
292.28

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
6

> <SLogP>
3.61

> <SMR>
93.09

> <TPSA>
77.10

> <Fsp3Carbons>
0.29

> <Sp3Carbons>
5

> <MolecularComplexity>
74

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00000449400c20000028801801008100000000d400880050202c044040014000002208040001820040800004c043930108004010d10040100088504808545001002001402423810520400005444c0018969052861044114010400426500062008082802c6018504000805040c02000200160000811a268809208801806001200

$$$$
Ertapenem
  NPC     12051113412D          

 35 38  0  0  0  0            999 V2000
   -0.3301   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    0.8708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7542   -0.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    0.4587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5883    0.4541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5837   -0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    1.0342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9658    1.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -0.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -0.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.8655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    0.4518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1814   -0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.1752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8507    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    1.0133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    2.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773    3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    1.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  6  8  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  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 18  1  0  0  0  0
  1  2  2  0  0  0  0
 21 23  1  1  0  0  0
  6 11  1  1  0  0  0
 23 24  2  0  0  0  0
  2  3  1  0  0  0  0
 23 25  1  0  0  0  0
  7 12  2  0  0  0  0
 25 26  1  0  0  0  0
  3  5  1  0  0  0  0
 26 27  2  0  0  0  0
  1 13  1  0  0  0  0
 27 28  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  2  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
  6  7  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 13 15  2  0  0  0  0
 30 32  1  0  0  0  0
  7  4  1  0  0  0  0
 32 33  1  0  0  0  0
  3 16  1  1  0  0  0
 32 34  2  0  0  0  0
  4  1  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
>  <Name>
Ertapenem

> <MolecularFormula>
C22H25N3O7S

> <MolecularWeight>
475.51

> <ExactMass>
475.1413

> <HeavyAtoms>
33

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
420.74

> <RotatableBonds>
7

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
10

> <SLogP>
2.37

> <SMR>
121.99

> <TPSA>
156.27

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
10

> <MolecularComplexity>
70

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;9491052c8488042100604540221893109980b10c40a0c00db8428eccf1030a360a622056441089623018d3a440c8268082804828c045e2000900704013060405402f44011c212a4020220148019480502d00069018053355c020588e9fb049000040c8004000009501018198e0136041a6450c0e308115d2540801016e681828

$$$$
Reboxetine
  NPC     12051113412D          

 23 25  0  0  1  0            999 V2000
   -0.7145    2.0625    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
   -1.4289    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
   -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
   -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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  1  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
   -5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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    0.8250    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
   -2.8579   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 12 11  1  1  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
 11 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
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Name>
Reboxetine

> <MolecularFormula>
C19H23NO3

> <MolecularWeight>
313.39

> <ExactMass>
313.1678

> <HeavyAtoms>
23

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
299.91

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.62

> <SMR>
92.50

> <TPSA>
41.79

> <Fsp3Carbons>
0.37

> <Sp3Carbons>
7

> <MolecularComplexity>
57

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000200460008042000401041001081000100000800001014220e00c000044304022010430002000000002000500000000128001150802021010a40408100080020100001842013400200004004248e000010021e10852002008100025000400140c088410000000500c100028205004005400204200408800008011424c0c80c

$$$$
Vernakalant
  NPC     12051113412D          

 25 27  0  0  1  0            999 V2000
   -3.4879    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -0.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    0.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5179    1.1144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2309    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.5243    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0269    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    2.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3036    3.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
  3 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
 11 20  1  6  0  0  0
M  END
>  <Name>
Vernakalant

> <MolecularFormula>
C20H31NO4

> <MolecularWeight>
349.46

> <ExactMass>
349.2253

> <HeavyAtoms>
25

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
344.82

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
4.35

> <SMR>
100.45

> <TPSA>
51.16

> <Fsp3Carbons>
0.70

> <Sp3Carbons>
14

> <MolecularComplexity>
58

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;100200448408042000500042001001000981010800000014120800c0000040040220004100821800000000845000804003080005518020100108004080000a00600800000420110800000142040480000000020690052000012900021000400048c088020800280500018082820100000540000c300000900408000004804004

$$$$
Solabegron
  NPC     12051113412D          

 29 31  0  0  0  0            999 V2000
    4.1624   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    0.5014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6968    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257    0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1257   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    1.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    1.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -1.9736    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    0.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    0.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  3  7  1  0  0  0  0
  7 25  1  0  0  0  0
  7 24  2  0  0  0  0
  5  8  1  0  0  0  0
  9  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  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
 13 28  1  0  0  0  0
 28 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 29 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 26  1  1  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Name>
Solabegron

> <MolecularFormula>
C23H23ClN2O3

> <MolecularWeight>
410.89

> <ExactMass>
410.1397

> <HeavyAtoms>
29

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
373.86

> <RotatableBonds>
9

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
5

> <SLogP>
5.29

> <SMR>
118.08

> <TPSA>
81.59

> <Fsp3Carbons>
0.17

> <Sp3Carbons>
4

> <MolecularComplexity>
54

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;84000210008814200022012000109a001100000400024008800200c0102108200260b00000008100201081800040028000000401400001008020406080000804000040010c00030004000060000480100000a20810252101400000020400454100c088000420080510039008800300010241020a000002800200010404c01528

$$$$
Rotigaptide
  NPC     12051113412D          

 44 46  0  0  0  0            999 V2000
    2.0000  -15.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326  -16.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875  -17.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125  -17.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674  -16.3769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000  -15.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521  -16.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145  -14.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855  -14.6545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5711  -15.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855  -13.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434  -14.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579  -15.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434  -13.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217  -13.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650  -12.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011  -13.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806  -12.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167  -11.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699  -11.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236  -15.3150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651  -16.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932  -13.9865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0758  -14.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795  -14.9846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989  -14.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912  -15.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085  -14.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855  -16.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201  -15.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374  -15.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490  -15.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430  -14.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663  -15.0139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3779  -15.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719  -14.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0952  -15.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3723  -16.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068  -15.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5241  -15.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2357  -15.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5297  -14.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628  -13.2306    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
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
 25 22  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 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
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 24 44  1  1  0  0  0
M  END
>  <Name>
Rotigaptide

> <MolecularFormula>
C28H39N7O9

> <MolecularWeight>
617.65

> <ExactMass>
617.2809

> <HeavyAtoms>
44

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
574.69

> <RotatableBonds>
12

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
16

> <SLogP>
-0.81

> <SMR>
157.61

> <TPSA>
240.57

> <Fsp3Carbons>
0.54

> <Sp3Carbons>
15

> <MolecularComplexity>
61

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000000768008142000220140001081801180010e00801010000000cc00000100022010440001810000000084404802404000000d40006020012841608000080842400020040040c002000040010480002004824010052000a1a0100a0800454108c0800000000005008190009011010004400608300000800408000026800020

$$$$
Methynodiol diacetate
  NPC     12051113412D          

 33 36  0  0  0  0            999 V2000
   -0.4946   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -0.6508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0777   -0.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8624   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473    0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    0.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6101    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    0.5867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0777    1.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    0.5867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6488   -0.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9344   -0.6508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9344    0.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -0.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    3.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    1.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -1.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.0633    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
  1  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  6  0  0  0
 13 14  3  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
  1 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 12 29  1  1  0  0  0
 18 30  1  1  0  0  0
 19 31  1  6  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
M  END
>  <Name>
Methynodiol diacetate

> <MolecularFormula>
C25H34O4

> <MolecularWeight>
398.54

> <ExactMass>
398.2457

> <HeavyAtoms>
29

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
413.58

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
5.24

> <SMR>
111.54

> <TPSA>
52.60

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
19

> <MolecularComplexity>
38

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;010804040400000000000040001001001901010c00008000100040004402402000200041000008000000408200002040008000200108100000000000000000000008020200201200200040080040040000000400d404000001100002021800000008040010402010000000904200000000020800000408000080000000001004

$$$$
Phytic acid
  NPC     12051113412D          

 36 36  0  0  1  0            999 V2000
    1.1459   -2.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -2.1403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -1.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -0.7114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6499    0.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -0.6991    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -0.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -1.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.7175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8143    1.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    1.4412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    1.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    0.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8356    1.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    2.1403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    2.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6499   -0.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.6991    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    0.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -0.7175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8143   -1.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.4412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -2.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -0.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -1.4473    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  2  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 25 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Name>
Phytic acid

> <MolecularFormula>
C6H18O24P6

> <MolecularWeight>
660.04

> <ExactMass>
659.8614

> <HeavyAtoms>
36

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
429.94

> <RotatableBonds>
12

> <HydrogenBondDonors>
12

> <HydrogenBondAcceptors>
24

> <SLogP>
0.63

> <SMR>
102.93

> <TPSA>
400.56

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
6

> <MolecularComplexity>
28

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000000220600000004000040001000001900010800000800100000080010000001600000080020000100028120800000000800000080000008020000000004000000800004008000000001001020020102000000100400200280000a000000048000000000000400000000800000000080000002000000001100000004400000

$$$$
Lubiprostone
  NPC     12051113412D          

 29 30  0  0  0  0            999 V2000
   -1.5546   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -1.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -3.3131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0586   -2.5986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4711   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087   -2.5986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2961   -3.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -2.7702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1655   -3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -4.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407   -3.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407   -2.0683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8104   -1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726   -1.5380    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709   -2.7003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -1.9312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -4.0668    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  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
  1  8  1  0  0  0  0
  1  9  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
 10 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  1  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  1  0  0  0  0
 21 27  1  0  0  0  0
 14 21  1  6  0  0  0
 16  7  1  6  0  0  0
 11 28  1  6  0  0  0
 10 29  1  1  0  0  0
M  END
>  <Name>
Lubiprostone

> <MolecularFormula>
C20H32F2O5

> <MolecularWeight>
390.46

> <ExactMass>
390.2218

> <HeavyAtoms>
27

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
380.65

> <RotatableBonds>
11

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
5.17

> <SMR>
97.01

> <TPSA>
85.90

> <Fsp3Carbons>
0.90

> <Sp3Carbons>
18

> <MolecularComplexity>
45

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000800041410800004010048001000003981010c00000000100000000102100000200005080000000000088480000000000000000100000000001000010000000010000200201000020000000410004000000000900400000109040a000000002400008009002000000020800200000000000000000408080001000000001004

$$$$
Fluperolone acetate
  NPC     12051113412D          

 33 36  0  0  0  0            999 V2000
   -1.9304   -3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -4.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -4.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -3.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5045   -4.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -4.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -3.0777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9166   -3.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9244   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -2.2556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6362   -2.2644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6256   -3.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4241   -2.0153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6472   -4.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -0.6474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1986   -0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -2.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -1.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -3.9024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -3.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -1.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -3.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2 16  2  0  0  0  0
  8 10  1  0  0  0  0
 15 17  1  1  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
  3  6  2  0  0  0  0
 18 19  1  1  0  0  0
  5  4  1  0  0  0  0
 17 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  1  0  0  0
 10 22  1  1  0  0  0
  9 12  1  0  0  0  0
 12 23  1  1  0  0  0
 10 14  1  0  0  0  0
 13 24  1  1  0  0  0
 13 11  1  0  0  0  0
  9 25  1  6  0  0  0
 11 12  1  0  0  0  0
 14 26  1  6  0  0  0
 18 27  1  0  0  0  0
  1  2  1  0  0  0  0
 15 28  1  6  0  0  0
  1  4  2  0  0  0  0
 27 29  1  0  0  0  0
  2  3  1  0  0  0  0
 29 30  1  0  0  0  0
  5  9  1  0  0  0  0
 29 31  2  0  0  0  0
 14 32  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 32 33  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <Name>
Fluperolone acetate

> <MolecularFormula>
C24H31FO6

> <MolecularWeight>
434.50

> <ExactMass>
434.2105

> <HeavyAtoms>
31

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
419.93

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.75

> <SMR>
111.59

> <TPSA>
100.90

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
17

> <MolecularComplexity>
48

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804001401800004081049001000001981010c006080001000500044121010202000550c0008000000089480482400008000000189800000000000004001100000000200201090000001080400000002000400908400000120000a0210000000000000100820a0010000900200000000080000000409001480000000041004

$$$$
Oxytetracycline
  NPC     12051113412D          

 33 36  0  0  1  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1031   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285   -4.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  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  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  6  0  0  0
 24 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
 29 31  2  0  0  0  0
 28 32  2  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Name>
Oxytetracycline

> <MolecularFormula>
C22H24N2O9

> <MolecularWeight>
460.43

> <ExactMass>
460.1482

> <HeavyAtoms>
33

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
408.81

> <RotatableBonds>
2

> <HydrogenBondDonors>
7

> <HydrogenBondAcceptors>
11

> <SLogP>
-0.38

> <SMR>
112.47

> <TPSA>
201.85

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
9

> <MolecularComplexity>
60

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;20090c408488866001940442a2b081091984011c5061b410985210c8479128200622405420801c080602e8924080a48000c000a5c089e011670ad04488043e040208d06b0404160002900048000488000a06c2a018873a008020000a061059810cf68c00085160bf000520d0e01055000e4802c4300708a600084500a4c00189

$$$$
Suloctidil
  NPC     12051113412D          

 23 23  0  0  0  0            999 V2000
    1.5731   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -0.7794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3249    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -0.3454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8214   -1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -0.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    0.7829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  9 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
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Name>
Suloctidil

> <MolecularFormula>
C20H35NOS

> <MolecularWeight>
337.56

> <ExactMass>
337.2439

> <HeavyAtoms>
23

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
361.68

> <RotatableBonds>
12

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
2

> <SLogP>
6.42

> <SMR>
104.75

> <TPSA>
32.26

> <Fsp3Carbons>
0.70

> <Sp3Carbons>
14

> <MolecularComplexity>
50

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00000414840a042000020842001080000100110800001000200204c00000020002220000000000000080001400ca0000000000014000200001200040800008004028001104010000020200c000048000000082021005a110002000120000644100c4000000002005200180808001008000408000200400800420000025c00028

$$$$
Hetacillin
  NPC     12051113412D          

 28 31  0  0  0  0            999 V2000
   -0.5375   -2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5375   -3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -1.0563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5810   -1.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -1.8347    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0958   -0.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -3.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2875   -3.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -3.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5570   -2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -1.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -4.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -4.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.9909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  7  1  1  1  0  0  0
  1  2  1  0  0  0  0
  4  9  1  6  0  0  0
 21 22  1  0  0  0  0
  9 10  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  6  0  0  0
 10 11  1  0  0  0  0
 20 25  1  6  0  0  0
  2 19  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  2  0  0  0  0
 25 27  2  0  0  0  0
 18  1  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 28 18  1  0  0  0  0
 20 21  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Name>
Hetacillin

> <MolecularFormula>
C19H23N3O4S

> <MolecularWeight>
389.47

> <ExactMass>
389.1409

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
347.75

> <RotatableBonds>
3

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
2.84

> <SMR>
103.32

> <TPSA>
89.95

> <Fsp3Carbons>
0.53

> <Sp3Carbons>
10

> <MolecularComplexity>
64

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;01130055000856008c2e01c24011c1911102204e00002200240045e810000414062130060040c108001002a40049070201020001e034411001201160d002488c006201140c01c00000010044008780006c518608130521d98420180e09506c4020c0806144000004001190008011006000400800a88086903a08010106805020

$$$$
Levopropoxyphene
  NPC     12051113412D          

 25 26  0  0  0  0            999 V2000
    0.6250   -9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -9.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895  -10.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250  -11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395  -10.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -9.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -9.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4829   -9.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4829   -8.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -9.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -9.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -8.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263   -9.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962  -10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383  -10.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901  -10.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390  -11.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941  -12.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002  -12.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512  -11.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351  -10.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487  -11.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185  -10.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456  -11.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 21  2  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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Name>
Levopropoxyphene

> <MolecularFormula>
C22H29NO2

> <MolecularWeight>
339.47

> <ExactMass>
339.2198

> <HeavyAtoms>
25

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
352.74

> <RotatableBonds>
9

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
4.56

> <SMR>
102.86

> <TPSA>
29.54

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
9

> <MolecularComplexity>
49

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000244038008042040400040001800001100810c00001004000a40c00000010000200041000000812008000000000000012800015080a02000000040804018000000020d04201000120000400024810000000612100480000008000a0010400100c0000110000805008100008200800004400200200000800008001024c0900c

$$$$
Quinidine
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
    0.3731   -4.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -4.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -5.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -4.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -3.2238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7893   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -5.7706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -4.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -2.6450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2497   -2.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -5.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -0.4841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6719   -2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -3.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753    0.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  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
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 25  1  6  0  0  0
 21 26  1  1  0  0  0
M  END
>  <Name>
Quinidine

> <MolecularFormula>
C20H24N2O2

> <MolecularWeight>
324.42

> <ExactMass>
324.1838

> <HeavyAtoms>
24

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
303.26

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.03

> <SMR>
96.52

> <TPSA>
45.59

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
9

> <MolecularComplexity>
59

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200800548608042000122050013081000900111c01009010104200c000014200022000400000080000c2009640400240800002154084a0010128004080004800400c04090430818002000050048c80000400820410052000302000221230444108c080040000800900018090c00100200154000420202090140a000024c00028

$$$$
Levomethadyl acetate
  NPC     12051113412D          

 26 27  0  0  1  0            999 V2000
   13.0224  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0224  -13.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7338  -14.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4452  -13.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4452  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7338  -12.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8676  -13.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8676  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1562  -12.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5372  -14.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2482  -13.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2482  -13.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5372  -12.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5606  -11.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5391  -11.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5085  -11.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0669  -12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7871  -10.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5505  -10.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1917  -10.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7440  -10.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7051  -11.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1898  -11.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1886  -10.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3791  -11.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4617  -10.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 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
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Name>
Levomethadyl acetate

> <MolecularFormula>
C23H31NO2

> <MolecularWeight>
353.50

> <ExactMass>
353.2355

> <HeavyAtoms>
26

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
370.04

> <RotatableBonds>
9

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
5.23

> <SMR>
108.30

> <TPSA>
29.54

> <Fsp3Carbons>
0.43

> <Sp3Carbons>
10

> <MolecularComplexity>
48

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200200028418040000400842001000001941010c00001004000840c00000010000200001000000000000008000000000010800015180a02002000040800018000008000a0428100012080040000480000004060290040000000000020000400500c000101000200500a100808200010000400200200000800080000024801004

$$$$
Talampicillin
  NPC     12051113412D          

 34 38  0  0  1  0            999 V2000
    1.8375    0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    0.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0452    0.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6286    1.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    2.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    2.6587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7953    2.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    3.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    3.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    5.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    4.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -0.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -0.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8193   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -1.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -3.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -3.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -4.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -3.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -3.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069   -2.8221    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  0  0  0  0
 29 34  2  0  0  0  0
M  END
>  <Name>
Talampicillin

> <MolecularFormula>
C24H23N3O6S

> <MolecularWeight>
481.52

> <ExactMass>
481.1308

> <HeavyAtoms>
34

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
418.01

> <RotatableBonds>
6

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
9

> <SLogP>
2.79

> <SMR>
124.13

> <TPSA>
130.10

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
8

> <MolecularComplexity>
62

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0113401d00085424486a13632110c0981181a04e00042200200245e8000024040221700f0042c101801802a400498682a9620083e134c10104205160d060081c207201170c23d1201151007000e780c02c198619110529d98021100e0d506c4068c4c041444004840003b2528211026002440a14a0c084d42808008106c050ac

$$$$
Fusidic acid
  NPC     12051113412D          

 37 40  0  0  1  0            999 V2000
    2.5226   -3.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2370   -1.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9515   -2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8081   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.9991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0936   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -1.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0334   -1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -0.7616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0936    0.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8081    0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.0634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1200    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -0.3491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1200   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -0.7616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2766   -1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    0.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    3.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    3.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    4.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    2.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    0.6614    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  1  0  0  0
 14  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  6  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 19 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
 32 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Name>
Fusidic acid

> <MolecularFormula>
C31H48O6

> <MolecularWeight>
516.71

> <ExactMass>
516.3451

> <HeavyAtoms>
37

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
537.60

> <RotatableBonds>
6

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
6

> <SLogP>
6.53

> <SMR>
144.09

> <TPSA>
104.06

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
25

> <MolecularComplexity>
42

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;010904048480020004000440021000001981010c00208000100050004402002000200055008008404000408000002000008000200189900000008000400000000008800200241200200001180000040000000400d08408000130020a0218000000000c00104020b0400000904200000000000000000408000080000000003004

$$$$
Metoserpate
  NPC     12051113412D          

 34 38  0  0  1  0            999 V2000
   -3.4918   -7.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -7.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -8.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -8.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -8.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -7.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -8.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -7.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   -6.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -6.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -6.8553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6192   -6.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -7.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -6.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0986   -5.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -6.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5144   -7.2848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2321   -6.8780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2387   -6.0530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5275   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427   -9.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624   -9.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -7.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -5.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -7.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079   -8.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -8.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -8.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -7.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -5.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629   -4.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -8.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -9.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  5  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 16  1  0  0  0  0
 13 16  1  0  0  0  0
 13 12  1  0  0  0  0
 15 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
 17 21  1  0  0  0  0
 17 15  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  1  0  0  0
 17 25  1  6  0  0  0
 15 26  1  6  0  0  0
 18 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 19 30  1  6  0  0  0
 20 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Name>
Metoserpate

> <MolecularFormula>
C24H32N2O5

> <MolecularWeight>
428.52

> <ExactMass>
428.2311

> <HeavyAtoms>
31

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
403.81

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
4.19

> <SMR>
119.34

> <TPSA>
69.26

> <Fsp3Carbons>
0.62

> <Sp3Carbons>
15

> <MolecularComplexity>
67

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;a408146684a8a4610230c542059001801990055c0828f0109c5000c647104b006620b0c78081991031108b80c0c42250c0840001418c2c20034a296081000814120c5420442041400f00094800868800060c16c4101c000061a2800b121058010cc2a800000020050281849cb28301411141060620370c988425210024805000

$$$$
Epitetracycline
  NPC     12051113412D          

 34 37  0  0  0  0            999 V2000
   -1.0353   -2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -3.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -3.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1071   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -3.0720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5318   -3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -2.2512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2471   -3.0762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9543   -3.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9676   -1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -3.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -2.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857   -1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -4.3145    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.2723   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -1.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -1.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -4.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -4.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -3.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -3.8935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -3.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -4.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5  4  2  0  0  0  0
 16 23  2  0  0  0  0
  4  1  1  0  0  0  0
 15 24  1  6  0  0  0
  5  6  1  0  0  0  0
 13 25  1  1  0  0  0
  9 12  2  0  0  0  0
 12 26  1  0  0  0  0
 10 11  1  0  0  0  0
  8 27  2  0  0  0  0
 11 14  1  0  0  0  0
  4 28  1  0  0  0  0
 13 12  1  0  0  0  0
 24 29  1  0  0  0  0
 13 14  1  0  0  0  0
 24 30  1  0  0  0  0
  1  2  2  0  0  0  0
 14 31  1  1  0  0  0
 10 32  1  1  0  0  0
  2  3  1  0  0  0  0
  7 33  1  1  0  0  0
  3  6  2  0  0  0  0
  7 34  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Name>
Epitetracycline

> <MolecularFormula>
C22H24N2O8

> <MolecularWeight>
444.43

> <ExactMass>
444.1533

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
400.02

> <RotatableBonds>
2

> <HydrogenBondDonors>
6

> <HydrogenBondAcceptors>
10

> <SLogP>
0.36

> <SMR>
110.56

> <TPSA>
181.62

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
9

> <MolecularComplexity>
64

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;20090e408488866001940442a2b081091984011c5061b410905210c8478128200622405420801c080602e8924080a48000c000a5c089e019670ad04488043e040208d0690604160002900048000488000a06c2a018873a008020000a061059810cf68c00085160bf000500d0e01055000e4802c4302708a600084500a4c00089

$$$$
Quinidine
  NPC     12051113412D          

 25 28  0  0  0  0            999 V2000
    4.5928   -5.3508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3087   -5.7629    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.0235   -5.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3000   -4.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5913   -4.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -4.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -5.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -3.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -2.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -3.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -2.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -5.7575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7315   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -4.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -4.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -6.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 20  1  1  0  0  0
  5  6  1  0  0  0  0
 20 21  2  0  0  0  0
  6  1  1  0  0  0  0
  1 22  1  6  0  0  0
  5 23  1  6  0  0  0
 23 24  1  0  0  0  0
  2 24  1  6  0  0  0
  2  1  1  0  0  0  0
 19 25  1  1  0  0  0
  2  3  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  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
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18  7  2  0  0  0  0
  3  4  1  0  0  0  0
 11 19  1  0  0  0  0
 19  1  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Name>
Quinidine

> <MolecularFormula>
C20H24N2O2

> <MolecularWeight>
324.42

> <ExactMass>
324.1838

> <HeavyAtoms>
24

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
303.26

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.03

> <SMR>
96.52

> <TPSA>
45.59

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
9

> <MolecularComplexity>
59

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200800548608042000122052013081000900111c01009010104200c000014200022000400000080000c2009640c00240800002154084a0010128004080004800400c04090430818002000050048c80000400820410052000302000221230444108c080040000800900018090c00100200154000420202090140a000024c00028

$$$$
Boceprevir
  NPC     12051113412D          

 41 43  0  0  1  0            999 V2000
    0.4688   -8.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -7.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8813   -7.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0562   -7.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1987   -7.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -6.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -6.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -6.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -6.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -6.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -8.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -7.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -8.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -7.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -8.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -7.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -9.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -9.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -9.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551  -10.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -9.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -9.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -9.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9602   -9.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -9.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -9.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -9.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -9.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161  -10.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911  -10.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747  -10.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668  -10.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582  -10.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918  -10.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457  -11.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793  -11.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -7.3835    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
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  2 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
 15 17  2  0  0  0  0
 14 18  2  0  0  0  0
 13 19  1  0  0  0  0
 11 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 22  1  0  0  0  0
  1 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  2  0  0  0  0
 27 36  1  0  0  0  0
 27 37  1  1  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
  2 41  1  6  0  0  0
M  END
>  <Name>
Boceprevir

> <MolecularFormula>
C27H45N5O5

> <MolecularWeight>
519.68

> <ExactMass>
519.3421

> <HeavyAtoms>
37

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
524.33

> <RotatableBonds>
12

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
10

> <SLogP>
3.14

> <SMR>
141.55

> <TPSA>
150.70

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
22

> <MolecularComplexity>
62

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0100202404088620002401420101009011804106008000000000008d10000210062010040001800000000880000803404000000440106000010041200080008800480002000040480000004401008000200000001200001085a09c0a080001040040000100000001000000802011000000080800200400002440000006000000

$$$$
Amrubicin
  NPC     12051113412D          

 36 40  0  0  0  0            999 V2000
    2.1187   -5.5360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3057   -4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -4.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9455   -4.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -5.7584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5321   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -2.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -1.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -2.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -2.9869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1866   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -1.7506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4715   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -2.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -3.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -3.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -6.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -6.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -0.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -3.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -3.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 20  2  0  0  0  0
  8  9  1  0  0  0  0
 19 18  2  0  0  0  0
 18 15  1  0  0  0  0
 19 20  1  0  0  0  0
  9 12  2  0  0  0  0
  2  3  1  0  0  0  0
 11 10  2  0  0  0  0
 10  7  1  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 19 24  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
  4  5  1  0  0  0  0
 23 25  1  1  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  6  0  0  0
 11 14  1  0  0  0  0
 21 28  1  1  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
  6 30  1  6  0  0  0
 15 14  1  0  0  0  0
  1 31  1  6  0  0  0
  1  2  1  0  0  0  0
 25 32  2  0  0  0  0
  7  8  2  0  0  0  0
 18 33  1  0  0  0  0
 15 16  2  0  0  0  0
 14 34  2  0  0  0  0
  1  6  1  0  0  0  0
 13 35  2  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 21 29  1  6  0  0  0
  3 29  1  1  0  0  0
M  END
>  <Name>
Amrubicin

> <MolecularFormula>
C25H25NO9

> <MolecularWeight>
483.47

> <ExactMass>
483.1529

> <HeavyAtoms>
35

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
423.81

> <RotatableBonds>
3

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
10

> <SLogP>
2.06

> <SMR>
121.73

> <TPSA>
178.68

> <Fsp3Carbons>
0.40

> <Sp3Carbons>
10

> <MolecularComplexity>
62

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;2000204142191064408609612051010039c1810cc0433410000601c000144c302666500d848102840408c080402080c018e400874180c02b003a5444c8011b140438012f0428104052180008043c88440a06a252d08400010149100e0401450580c08c1129106a05108721e8c240140003444e240402008802086190a4d1009c

$$$$
Clentiazem
  NPC     12051113412D          

 30 32  0  0  1  0            999 V2000
    2.0818    3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    3.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    0.6317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4786    0.8153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    0.7134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -1.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -2.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -1.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.1116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5087   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.8261    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  9  6  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Name>
Clentiazem

> <MolecularFormula>
C22H25ClN2O4S

> <MolecularWeight>
448.96

> <ExactMass>
448.1224

> <HeavyAtoms>
30

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
400.04

> <RotatableBonds>
7

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
4.88

> <SMR>
121.00

> <TPSA>
59.08

> <Fsp3Carbons>
0.36

> <Sp3Carbons>
8

> <MolecularComplexity>
73

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;8416044a008a140048f90340001009123194000c40615814200c44d40000471402631025004281002050819050ca2240430a201151c0e030810808688008191000684480043111001602204000048400100006c61005a1516081001a1001e88159c4880252212285a081900d8213221101410606002b57910008018d67801404

$$$$
Quinidine
  NPC     12051113412D          

 24 27  0  0  1  0            999 V2000
    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 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
    1.4289   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  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
    2.4956    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    3.4744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7050    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    2.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    3.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9542    4.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 10 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Name>
Quinidine

> <MolecularFormula>
C20H24N2O2

> <MolecularWeight>
324.42

> <ExactMass>
324.1838

> <HeavyAtoms>
24

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
303.26

> <RotatableBonds>
4

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.03

> <SMR>
96.52

> <TPSA>
45.59

> <Fsp3Carbons>
0.45

> <Sp3Carbons>
9

> <MolecularComplexity>
60

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200800548608042000122052013081000900111c01009010104200c000014200022000400000080000c2009640c00240800002154084a0010128004080004800400c04090430818002000050048c80000400820410052000302000221230444108c080040000800900018090c00100200154000420202090140a000024c00028

$$$$
Trandolapril
  NPC     12051113412D          

 31 33  0  0  1  0            999 V2000
   -4.2561   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -2.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8257    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -0.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -1.6036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0156   -2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.1359    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6877   -0.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0346    0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    0.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0177   -0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -1.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1230   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -1.8967    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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  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  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Name>
Trandolapril

> <MolecularFormula>
C24H34N2O5

> <MolecularWeight>
430.54

> <ExactMass>
430.2468

> <HeavyAtoms>
31

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
425.89

> <RotatableBonds>
10

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
4.20

> <SMR>
118.95

> <TPSA>
95.94

> <Fsp3Carbons>
0.62

> <Sp3Carbons>
15

> <MolecularComplexity>
60

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000000268408940000300142001000001981010c00801000101040cc0000012402201005000381000400088400080200400000054100e0200108016080000800c0080028042051080200004001048000200006009005200081a1100a0800410140c00000000020050081d0808211000000400604200608800400400026801004

$$$$
Chlorhexidine
  NPC     12051113412D          

 34 35  0  0  0  0            999 V2000
    2.1434   -8.6625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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  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
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
  2 34  1  0  0  0  0
M  END
>  <Name>
Chlorhexidine

> <MolecularFormula>
C22H30Cl2N10

> <MolecularWeight>
505.45

> <ExactMass>
504.2032

> <HeavyAtoms>
34

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
456.66

> <RotatableBonds>
17

> <HydrogenBondDonors>
10

> <HydrogenBondAcceptors>
10

> <SLogP>
4.74

> <SMR>
142.78

> <TPSA>
167.58

> <Fsp3Carbons>
0.27

> <Sp3Carbons>
6

> <MolecularComplexity>
46

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000000008080040048000042000008002180010080004800000000c0000002100040000020000000201088000061010000084000480060288001000000804800000800000420000014100054010080000040820210090000040000020000000200480e0100000001081080888093000000480000200000808400010404000400

$$$$
Trestolone acetate
  NPC     12051113412D          

 28 31  0  0  1  0            999 V2000
    0.9639   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.4097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4650   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -1.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -0.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4650   -0.1722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4650    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    0.6528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9052    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    0.9077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2335    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -0.1722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2495   -0.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0035    1.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    3.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -0.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -0.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495    0.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795    0.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  4 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  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 11 20  1  0  0  0  0
 16 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  6  0  0  0
 11 26  1  6  0  0  0
 20 27  1  1  0  0  0
 10 28  1  1  0  0  0
M  END
>  <Name>
Trestolone acetate

> <MolecularFormula>
C21H30O3

> <MolecularWeight>
330.46

> <ExactMass>
330.2195

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
340.87

> <RotatableBonds>
2

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
4.59

> <SMR>
92.71

> <TPSA>
43.37

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
17

> <MolecularComplexity>
37

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00080c040400800000000040021000001981010c00008000100040004402000000200055000008000000088000002000008000000109800000000000000000000000000200201200000000080000000000000400900400000120000a021000000000000010002080000000900200000000000000000408000080000000001004

$$$$
Tixocortol pivalate
  NPC     12051113412D          

 32 35  0  0  1  0            999 V2000
    4.4898    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    2.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.6033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    1.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.3294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7578    1.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7530   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254   -2.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -1.1630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1820   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -0.7505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4675    0.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1820    0.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0973    0.8974    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
  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  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 19  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  1  0  0  0
 27 16  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 31 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 15  1  0  0  0  0
 31 32  1  6  0  0  0
M  END
>  <Name>
Tixocortol pivalate

> <MolecularFormula>
C26H38O5S

> <MolecularWeight>
462.64

> <ExactMass>
462.2440

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
460.82

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
4.95

> <SMR>
126.49

> <TPSA>
91.67

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
21

> <MolecularComplexity>
47

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00ca0c010400800000000040021000101980010c04608204300016004402000000202054000008000000088000082000088000000089808400000000004000000024400000010200000001080000000002000480188401218020000a0210000004000000000000a0000000900000000000080000000408100100000048000000

$$$$
Vidarabine
  NPC     12051113412D          

 23 25  0  0  0  0            999 V2000
    1.4943    0.9918    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7288    1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -0.7325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7288    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    0.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -0.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -1.5774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0200    2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247    1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -0.7325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3276   -1.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5225   -2.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247    2.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321    3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -2.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -0.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -0.2760    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477   -0.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    2.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  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
  7 12  1  1  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 22  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  1  1  0  0  0  0
  1 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Name>
Vidarabine

> <MolecularFormula>
C10H14N5O7P

> <MolecularWeight>
347.22

> <ExactMass>
347.0631

> <HeavyAtoms>
23

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
248.48

> <RotatableBonds>
4

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
12

> <SLogP>
-0.38

> <SMR>
75.41

> <TPSA>
188.14

> <Fsp3Carbons>
0.50

> <Sp3Carbons>
5

> <MolecularComplexity>
75

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;580060fa828090c000140840001400101988055c100008540800008960331a08a96810290081000c011086a1a0c0128432061480c3800182080a23080c0114a00060903c0427c0642000a5200241832182000108180521661181001b0000038684580140112824011120000883632000000162046128b083518c02100241a204

$$$$
Testosterone
  NPC     12051113412D          

 33 37  0  0  0  0            999 V2000
   -0.7916   -1.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5122   -0.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0883   -0.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7916   -2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5122    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.0484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6948   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    0.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0057    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712   -2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    0.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    3.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -0.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -1.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -1.6346    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  1  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  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 20  1  0  0  0  0
 29 30  1  0  0  0  0
  1 31  1  1  0  0  0
  2 32  1  6  0  0  0
  3 33  1  6  0  0  0
M  END
>  <Name>
Testosterone

> <MolecularFormula>
C27H34O3

> <MolecularWeight>
406.56

> <ExactMass>
406.2508

> <HeavyAtoms>
30

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
413.49

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
5.96

> <SMR>
117.25

> <TPSA>
43.37

> <Fsp3Carbons>
0.63

> <Sp3Carbons>
17

> <MolecularComplexity>
38

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000a0c040408800000400040021000001981010c00008004100841404402000000210055000008000000088000002000018800013189800000000040800008000000010204201200000000080004000000000602900400000128000a021040000080000018002884000100908200000000400000000408800080000000801004

$$$$
Quingestanol acetate
  NPC     12051113412D          

 34 38  0  0  0  0            999 V2000
    6.1321   -1.3668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3353   -1.6014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6094   -2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353   -2.4306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6153   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082   -0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -2.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -2.8431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9034   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -2.4306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6153   -3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046   -2.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9034   -4.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -4.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -2.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -4.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -3.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -4.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -2.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -2.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -3.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -3.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    0.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    0.8435    0.0000 C   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
  5 10  3  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 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
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
  6  9  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  1  0  0  0
  1  2  1  0  0  0  0
 11 29  1  1  0  0  0
  1  3  1  0  0  0  0
 13 30  1  6  0  0  0
  1  4  1  1  0  0  0
  6 31  1  6  0  0  0
  1  5  1  6  0  0  0
  4 32  1  0  0  0  0
  2  6  1  0  0  0  0
 32 33  2  0  0  0  0
  2  7  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Name>
Quingestanol acetate

> <MolecularFormula>
C27H36O3

> <MolecularWeight>
408.57

> <ExactMass>
408.2664

> <HeavyAtoms>
30

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
427.03

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
3

> <SLogP>
6.52

> <SMR>
118.25

> <TPSA>
35.53

> <Fsp3Carbons>
0.74

> <Sp3Carbons>
20

> <MolecularComplexity>
38

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804040410800000100440001208001d01110c200080001000400844824100002000430000880000000082000030480080000083888000000000000000400000040202002136000000400840400002000004009494000001080002021002020048080418007010000000900200000000020a00008408000084848000001004

$$$$
Triamcinolone acetonide phosphate
  NPC     12051113412D          

 37 41  0  0  0  0            999 V2000
    2.4128   -3.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6282   -3.3719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8977   -3.7497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0444   -2.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -4.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9360   -2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -3.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -4.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2065   -3.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1676   -2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -0.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -4.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9360   -5.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -2.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -4.5843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2031   -4.9152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -5.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -4.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -5.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -5.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -4.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -3.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -0.2449    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -0.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    0.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -0.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  1  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  9 10  1  0  0  0  0
 14 18  1  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
  6 31  1  6  0  0  0
 13 32  1  1  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
  1  4  1  6  0  0  0
 33 36  1  0  0  0  0
  6 37  1  0  0  0  0
  2  6  1  0  0  0  0
  1  2  1  0  0  0  0
 37  3  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Name>
Triamcinolone acetonide phosphate

> <MolecularFormula>
C24H32FO9P

> <MolecularWeight>
514.48

> <ExactMass>
514.1768

> <HeavyAtoms>
35

> <Rings>
5

> <AromaticRings>
0

> <MolecularVolume>
456.41

> <RotatableBonds>
4

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
4.59

> <SMR>
122.28

> <TPSA>
143.73

> <Fsp3Carbons>
0.75

> <Sp3Carbons>
18

> <MolecularComplexity>
65

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804261603800084081049001010003981010c006088001000110845121010216010552800080001000a95a0c824000480000001898000080210000040050400108002042090900000010804200240020000089084000001a1420e0210000484000040000824a00100209102400100100c0a00400609001581008000440084

$$$$
Stirofos
  NPC     12051113412D          

 19 19  0  0  0  0            999 V2000
    2.5168    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -0.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.0134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756   -0.3017    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    1.8340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.8568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -0.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694   -1.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    0.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    0.4896    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Name>
Stirofos

> <MolecularFormula>
C10H9Cl4O4P

> <MolecularWeight>
365.96

> <ExactMass>
363.8993

> <HeavyAtoms>
19

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
263.57

> <RotatableBonds>
5

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
5.60

> <SMR>
78.01

> <TPSA>
44.76

> <Fsp3Carbons>
0.20

> <Sp3Carbons>
2

> <MolecularComplexity>
37

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;040041000208242000000020013008000000000000220440000a0059002401005064000000030000000800002080481200000010080001008840104000000c040040000106000000040050200004020000000a01100400014400000202004106804000001020440600010010c011000000600000100000801c00000c00600408

$$$$
Benphothiamine
  NPC     12051113412D          

 31 32  0  0  0  0            999 V2000
   -1.6758    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    1.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614    4.2647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    4.2647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    3.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    3.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    0.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    0.5522    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    1.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -0.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    0.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.2728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -0.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -3.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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  2  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
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  2  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
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  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
 26 31  2  0  0  0  0
M  END
>  <Name>
Benphothiamine

> <MolecularFormula>
C19H23N4O6PS

> <MolecularWeight>
466.45

> <ExactMass>
466.1076

> <HeavyAtoms>
31

> <Rings>
2

> <AromaticRings>
2

> <MolecularVolume>
402.06

> <RotatableBonds>
10

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
10

> <SLogP>
3.26

> <SMR>
116.68

> <TPSA>
155.94

> <Fsp3Carbons>
0.26

> <Sp3Carbons>
5

> <MolecularComplexity>
73

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00034529028b0c9920180101021c01101108025c00089251280c04ec0023000002202200402108050100100920c8229088004000400040940800614803c01405006100500429c80402000141000482001442070210051198308100028640404480a0400040000804000300108012080042410044612235951588400906400100

$$$$
Tamoxifen
  NPC     12051113412D          

 28 30  0  0  0  0            999 V2000
   -0.9631   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    1.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -3.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    1.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    0.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Name>
Tamoxifen

> <MolecularFormula>
C26H29NO

> <MolecularWeight>
371.51

> <ExactMass>
371.2249

> <HeavyAtoms>
28

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
381.97

> <RotatableBonds>
8

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
6.57

> <SMR>
120.56

> <TPSA>
12.47

> <Fsp3Carbons>
0.23

> <Sp3Carbons>
6

> <MolecularComplexity>
48

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000024400418240000100840009001000140000800001010000000c000004000002000810081080000100000400000500000000140000000c0480040800008040000100004200100060800400004800000010204100720000001000212004005488280100000000400010010a004000081400000000408900020000420801000

$$$$
Fostriecin
  NPC     12051113412D          

 29 29  0  0  0  0            999 V2000
   -0.2643   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643    0.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -1.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    1.1637    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    2.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    0.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -0.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9786   -0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -0.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711   -0.3393    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
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  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
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Name>
Fostriecin

> <MolecularFormula>
C19H27O9P

> <MolecularWeight>
430.39

> <ExactMass>
430.1393

> <HeavyAtoms>
29

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
408.00

> <RotatableBonds>
11

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
9

> <SLogP>
2.83

> <SMR>
107.71

> <TPSA>
155.82

> <Fsp3Carbons>
0.42

> <Sp3Carbons>
8

> <MolecularComplexity>
52

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;010004020280920004000440003008001900030c2020880000005008443010204060005300a00840410140892080200000800020020990100802000000404400000840000424a20020000008000806010240040050040a20009008022218020481000c10184000904002009052000000400000c0000000041108000000461004

$$$$
Fluocortolone
  NPC     12051113412D          

 27 30  0  0  1  0            999 V2000
    3.0053   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.2236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6953    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1963    0.6014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1963    1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.8389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5182    2.6639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.6014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2327   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    0.1889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5182   -0.6361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2327   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -0.6361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8520   -1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9503   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -3.0734    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  1  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  1  0  0  0
 17 15  1  6  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  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
M  END
>  <Name>
Fluocortolone

> <MolecularFormula>
C22H29FO4

> <MolecularWeight>
376.46

> <ExactMass>
376.2050

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
370.39

> <RotatableBonds>
2

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
3.49

> <SMR>
99.93

> <TPSA>
74.60

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
47

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804201401804000080049001000001980010c00608000910010004400100000200054080008000000089480482400008000000089800000000000004000000000000000000000000001080400000000000080108400000020000a0210000000000000000800a0080000d00000000000080000000408000000802000040000

$$$$
Sulbactam pivoxil
  NPC     12051113412D          

 23 24  0  0  1  0            999 V2000
    4.7773   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -3.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -3.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    1.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.0075    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
  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  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Name>
Sulbactam pivoxil

> <MolecularFormula>
C14H21NO7S

> <MolecularWeight>
347.38

> <ExactMass>
347.1039

> <HeavyAtoms>
23

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
309.16

> <RotatableBonds>
6

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
8

> <SLogP>
2.15

> <SMR>
80.12

> <TPSA>
107.05

> <Fsp3Carbons>
0.79

> <Sp3Carbons>
11

> <MolecularComplexity>
64

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0103400900080400400012600010c1101180044c00442200600105a8100005040221200700000100000002a400098082a1420000c124c1001400100000200000203800060825000000410060408180402c590400110521508021180e89402800c8448040400044820000a0020211402000040a04a0808410380a808106007180

$$$$
Alemcinal
  NPC     12051113412D          

 49 52  0  0  0  0            999 V2000
    6.1744   -4.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975   -4.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -4.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -3.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559   -5.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -2.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -1.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5297   -2.0162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9739   -1.3260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6025   -0.5941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7786   -0.5519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4417    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -2.1055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4325   -2.1113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6176   -0.6815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1959   -1.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6417   -2.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -3.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250   -0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450   -2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699   -2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8708   -1.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209   -1.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6125   -1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8625   -0.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4459   -0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5709   -1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292   -3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -3.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
 24 25  2  0  0  0  0
  1  4  1  0  0  0  0
 17 26  1  0  0  0  0
  1  7  1  0  0  0  0
 21 27  1  1  0  0  0
 12 13  1  0  0  0  0
 20 28  1  1  0  0  0
 13 14  1  0  0  0  0
 13 29  1  1  0  0  0
 14 15  1  0  0  0  0
 22 30  1  6  0  0  0
 15 16  1  0  0  0  0
 19 31  1  6  0  0  0
  2  3  1  0  0  0  0
 15 32  1  6  0  0  0
  4  8  1  0  0  0  0
 15 33  1  1  0  0  0
  3  9  1  0  0  0  0
 14 34  1  6  0  0  0
 35 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 34  1  0  0  0  0
 11 12  1  0  0  0  0
 38 41  1  0  0  0  0
 19 22  1  0  0  0  0
 35 42  1  0  0  0  0
 18 21  1  0  0  0  0
 37 43  1  0  0  0  0
 21 22  1  0  0  0  0
 43 44  1  0  0  0  0
  3  5  1  0  0  0  0
 43 45  1  0  0  0  0
 20 23  1  0  0  0  0
 45 46  1  0  0  0  0
 12 10  1  6  0  0  0
  1  2  1  0  0  0  0
  5 47  1  0  0  0  0
 18 32  1  0  0  0  0
 11 24  1  0  0  0  0
 28 48  1  0  0  0  0
 23 24  1  0  0  0  0
 11 49  1  6  0  0  0
M  END
>  <Name>
Alemcinal

> <MolecularFormula>
C38H67NO10

> <MolecularWeight>
697.94

> <ExactMass>
697.4765

> <HeavyAtoms>
49

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
710.14

> <RotatableBonds>
8

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
11

> <SLogP>
8.92

> <SMR>
192.05

> <TPSA>
133.66

> <Fsp3Carbons>
0.92

> <Sp3Carbons>
35

> <MolecularComplexity>
64

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804000400840182010640001202003981110c002080001000518845920110222010450400888000000c800000210410800000c18aa01001021000800001040010c006002056400000084800108c4002100408989528000149030e6230001284400a00190062110012a09802410000840e0a0001040804008d049004009086

$$$$
Lobeline
  NPC     12051113412D          

 26 28  0  0  0  0            999 V2000
   -0.0172    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    0.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -0.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4305    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218   -1.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592    0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4268    0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -1.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.4714    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  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  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  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  3 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
  2 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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
 20 25  2  0  0  0  0
  5 26  1  1  0  0  0
M  END
>  <Name>
Lobeline

> <MolecularFormula>
C22H27NO2

> <MolecularWeight>
337.46

> <ExactMass>
337.2042

> <HeavyAtoms>
25

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
340.38

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
4.81

> <SMR>
101.62

> <TPSA>
40.54

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
9

> <MolecularComplexity>
52

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;210000028408842000000042001000001980010c00001000100200c00000010002200044000000000000089000800080000000014000a020010040408000080400080009040000000200004000048000000002001004000000a0080a0400400100c0000000000005008100808001000006400204300408800408000024c00008

$$$$
Loracarbef
  NPC     12051113412D          

 25 27  0  0  0  0            999 V2000
    2.2718    0.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.5557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4280    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    1.5557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9891    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    1.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    0.3464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    1.9998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0376    0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    2.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    2.3807    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
  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
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  2  0  0  0  0
  2 25  1  6  0  0  0
M  END
>  <Name>
Loracarbef

> <MolecularFormula>
C16H16ClN3O4

> <MolecularWeight>
349.77

> <ExactMass>
349.0829

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
302.27

> <RotatableBonds>
4

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
7

> <SLogP>
1.28

> <SMR>
86.71

> <TPSA>
112.73

> <Fsp3Carbons>
0.31

> <Sp3Carbons>
5

> <MolecularComplexity>
57

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0010041480081601002a0142001089909180110e00808000b84001ddc8010020023110f6004189040002488400480200c48200016001e0008920316491061809444801400c68c0000040014a011480002c008208100530918020180a0a30456020c02100600000bf000190d0c01124000140080022a004800400000006801834

$$$$
Clobetasone
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
    2.8945   -5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074   -5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -5.5349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3210   -6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -6.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482   -6.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -5.1187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7429   -5.5353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7507   -3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -4.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -4.3048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4520   -5.1257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7265   -4.7297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2505   -4.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1773   -6.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -3.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460   -3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591   -2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -2.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   -3.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -5.9434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   -5.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519   -4.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565   -3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -4.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -4.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -1.9840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -5.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2 17  2  0  0  0  0
 12 18  2  0  0  0  0
  5  9  1  0  0  0  0
 16 19  1  1  0  0  0
  6  7  1  0  0  0  0
 19 20  1  0  0  0  0
  7  8  1  0  0  0  0
 19 21  2  0  0  0  0
  8 10  1  0  0  0  0
 16 22  1  6  0  0  0
  9 10  1  0  0  0  0
  9 23  1  6  0  0  0
 14 24  1  6  0  0  0
 15 25  1  1  0  0  0
  1  4  2  0  0  0  0
 13 26  1  1  0  0  0
  2  3  1  0  0  0  0
 10 27  1  1  0  0  0
  9 12  1  0  0  0  0
  5 28  1  1  0  0  0
 10 14  1  0  0  0  0
 20 29  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3  6  2  0  0  0  0
 14 30  1  0  0  0  0
 13 14  1  0  0  0  0
 16 13  1  0  0  0  0
 30 15  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Name>
Clobetasone

> <MolecularFormula>
C22H26ClFO4

> <MolecularWeight>
408.89

> <ExactMass>
408.1504

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
382.96

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.21

> <SMR>
104.09

> <TPSA>
71.44

> <Fsp3Carbons>
0.68

> <Sp3Carbons>
15

> <MolecularComplexity>
47

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804001401800000081049005008101980010c00408000300000006402100000200054080008000000089480482400008000000009800080000000104000200800010000400090024000080400001000000000100400000020000a021000220400000000080080010010900000200000000000002409001400000000040000

$$$$
Estradiol cypionate
  NPC     12051113412D          

 32 36  0  0  0  0            999 V2000
    0.1753   -1.1170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5430   -1.5329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1753   -0.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9658   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -1.1170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5430   -2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -0.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5430    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    0.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129   -1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129   -2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -2.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    3.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    4.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -0.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.9419    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
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 19 22  1  0  0  0  0
 28 29  1  0  0  0  0
  1 30  1  6  0  0  0
  2 31  1  1  0  0  0
  5 32  1  6  0  0  0
M  END
>  <Name>
Estradiol cypionate

> <MolecularFormula>
C26H36O3

> <MolecularWeight>
396.56

> <ExactMass>
396.2664

> <HeavyAtoms>
29

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
401.47

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
6.42

> <SMR>
114.31

> <TPSA>
46.53

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
19

> <MolecularComplexity>
42

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200000440408800001840040201001001981010c0000101010004040000200200220000500800000000008904000804000400001010080000008004088000a000000000a04201000020000000004000000020680900400002108000a000041010880800018002004000100c08200040000400004000408800080010020801004

$$$$
Cilobamine
  NPC     12051113412D          

 21 23  0  0  0  0            999 V2000
    3.2270   -4.5203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9637   -4.3482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4150   -4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -5.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -3.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -5.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -5.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -3.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -4.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037   -5.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -4.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -3.5830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -5.1447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 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
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 16 19  1  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
M  END
>  <Name>
Cilobamine

> <MolecularFormula>
C17H23Cl2NO

> <MolecularWeight>
328.28

> <ExactMass>
327.1157

> <HeavyAtoms>
21

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
293.17

> <RotatableBonds>
3

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
2

> <SLogP>
4.94

> <SMR>
88.89

> <TPSA>
32.26

> <Fsp3Carbons>
0.65

> <Sp3Carbons>
11

> <MolecularComplexity>
53

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200000148408042000020042001088000900010800021000100200c00022010002600000000008000000009000c00040001000014000a1008120004080000800000800090400000806000160000480000000820010252001000000020000454180c0800000000005000980808001000000400004200400800000000424c00428

$$$$
Sitagliptin
  NPC     12051113412D          

 28 30  0  0  1  0            999 V2000
   -0.9659    1.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.5609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4073    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    1.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -0.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -1.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -0.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -0.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344   -2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -2.1028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -2.4180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -3.0702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    2.8688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    2.2238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -0.4067    0.0000 F   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  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
  6 11  1  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Name>
Sitagliptin

> <MolecularFormula>
C16H15F6N5O

> <MolecularWeight>
407.31

> <ExactMass>
407.1181

> <HeavyAtoms>
28

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
310.85

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
6

> <SLogP>
2.59

> <SMR>
84.06

> <TPSA>
77.04

> <Fsp3Carbons>
0.44

> <Sp3Carbons>
7

> <MolecularComplexity>
67

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0501240c90080c0102022148191101011380014404c1113e080000c800548808022000469a00800004000494040a0202c444f3015240e10011280279810408000414024a04408265220004c02205801806008220148800b00110801a00005d0110c51880018004070001000a8095100010410804302610a0480000802cd80000

$$$$
Doxibetasol
  NPC     12051113412D          

 29 32  0  0  0  0            999 V2000
   -1.5042   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801   -1.6958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0791   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -1.2801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3451   -1.6986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3530   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -0.4538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0682   -0.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0580   -1.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3325   -0.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8558   -0.2215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2208   -2.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -2.1042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  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
  7  8  1  0  0  0  0
  2 17  2  0  0  0  0
  8 10  1  0  0  0  0
  5 18  1  1  0  0  0
  9 10  1  0  0  0  0
 12 19  1  1  0  0  0
  3  6  2  0  0  0  0
 10 20  1  1  0  0  0
  5  4  1  0  0  0  0
 13 21  1  1  0  0  0
  5  6  1  0  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
  9 12  1  0  0  0  0
 16 24  1  6  0  0  0
 10 14  1  0  0  0  0
  9 25  1  6  0  0  0
 13 11  1  0  0  0  0
 14 26  1  6  0  0  0
 11 12  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 14 29  1  0  0  0  0
 13 14  1  0  0  0  0
 16 13  1  0  0  0  0
 29 15  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Name>
Doxibetasol

> <MolecularFormula>
C22H29FO4

> <MolecularWeight>
376.46

> <ExactMass>
376.2050

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
370.39

> <RotatableBonds>
1

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
3.78

> <SMR>
100.07

> <TPSA>
74.60

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
46

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804001401800004081049001000001980010c00608000100010004402100000200054080008000000089480482400008000000089800000000000004000000000000000000090000001080400000002000000108400000020000a0210000000000000000800a0010000900000000000080000000409001400000000040000

$$$$
Fazadinium
  NPC     12051113412D          

 34 39  0  0  0  0            999 V2000
   -0.8556   -2.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -2.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.7235    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8556    0.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    0.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    1.0173    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9910    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    2.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    2.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -2.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -1.8034    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  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
  3 10  1  0  0  0  0
 11 10  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
 15 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
 13 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 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
 10 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 29 34  1  0  0  0  0
M  CHG  2  10   1  13   1
M  END
>  <Name>
Fazadinium

> <MolecularFormula>
C28H24N6+2

> <MolecularWeight>
444.53

> <ExactMass>
444.2062

> <HeavyAtoms>
34

> <Rings>
6

> <AromaticRings>
4

> <MolecularVolume>
404.24

> <RotatableBonds>
4

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
6.77

> <SMR>
138.25

> <TPSA>
42.34

> <Fsp3Carbons>
0.07

> <Sp3Carbons>
2

> <MolecularComplexity>
49

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;1105010a40484a0348108005110217000291085820180098050800c0a9a3200046004582840101481840020800540200082c4784c08682000860204a10020214000410088402b40413300420022c821022210600106318900df000820280d6a1101818608010082d01918050808202042372800d146803b880000424a3500810

$$$$
Protokylol
  NPC     12051113412D          

 24 26  0  0  0  0            999 V2000
   -0.4771    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    0.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -0.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -1.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    0.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.4984    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  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
  2 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  2  0  0  0  0
M  END
>  <Name>
Protokylol

> <MolecularFormula>
C18H21NO5

> <MolecularWeight>
331.36

> <ExactMass>
331.1420

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
300.19

> <RotatableBonds>
6

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
6

> <SLogP>
2.65

> <SMR>
89.47

> <TPSA>
95.32

> <Fsp3Carbons>
0.33

> <Sp3Carbons>
6

> <MolecularComplexity>
56

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;100020540008242000320040201081000900100000011010020200c0000040000220000000800084080000044040804000000001400000180028104c80002a00001000010420018002000140040484400000820410052000202000021000444108c0800000000004000180008001000005400000080000900000000024c00028

$$$$
Methylprednisolone aceponate
  NPC     12051113412D          

 38 41  0  0  0  0            999 V2000
   -1.2722   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -1.4658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1538   -2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -2.7084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5855   -2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -1.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5823   -1.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5936    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -0.2264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3033   -0.2349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2961   -1.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0829   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    0.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9882   -2.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    0.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -3.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -1.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    1.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731    1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    2.6950    0.0000 C   0  0  0  0  0  0  0  0  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
  5 19  1  1  0  0  0
  9 10  1  0  0  0  0
 12 20  1  1  0  0  0
  5  4  1  0  0  0  0
 10 21  1  1  0  0  0
  4  1  2  0  0  0  0
 13 22  1  1  0  0  0
  5  6  1  0  0  0  0
  7 23  1  1  0  0  0
  7 24  1  6  0  0  0
  9 12  1  0  0  0  0
  9 25  1  6  0  0  0
 10 14  1  0  0  0  0
 14 26  1  6  0  0  0
 13 11  1  0  0  0  0
 17 27  1  0  0  0  0
 11 12  1  0  0  0  0
 17 28  1  6  0  0  0
 13 14  1  0  0  0  0
 27 29  1  0  0  0  0
  2  3  1  0  0  0  0
 27 30  2  0  0  0  0
  3  6  2  0  0  0  0
 29 31  1  0  0  0  0
  1  2  1  0  0  0  0
 28 32  1  0  0  0  0
  5  9  1  0  0  0  0
 32 33  1  0  0  0  0
  6  7  1  0  0  0  0
 32 34  2  0  0  0  0
 14 15  1  0  0  0  0
 33 35  1  0  0  0  0
 15 16  1  0  0  0  0
 31 36  1  0  0  0  0
 16 17  1  0  0  0  0
 36 37  2  0  0  0  0
 17 13  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Name>
Methylprednisolone aceponate

> <MolecularFormula>
C27H36O7

> <MolecularWeight>
472.57

> <ExactMass>
472.2461

> <HeavyAtoms>
34

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
471.91

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
7

> <SLogP>
4.19

> <SMR>
124.82

> <TPSA>
106.97

> <Fsp3Carbons>
0.70

> <Sp3Carbons>
19

> <MolecularComplexity>
47

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804040401800000080041201000001981010c00608000300050004412001020200055040008000000089000482400008000000189800000000000004001100000000200201000000009080000000002000400908400200168000a0210000000000000180020a0000000900240000080080000000408000080000000041004

$$$$
Raclopride
  NPC     12051113412D          

 22 23  0  0  0  0            999 V2000
    1.1156    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -1.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.9414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    0.5507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.1514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5194    0.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  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
 20 22  1  0  0  0  0
  7 11  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Name>
Raclopride

> <MolecularFormula>
C15H20Cl2N2O3

> <MolecularWeight>
347.24

> <ExactMass>
346.0851

> <HeavyAtoms>
22

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
300.67

> <RotatableBonds>
5

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
4.06

> <SMR>
89.26

> <TPSA>
61.80

> <Fsp3Carbons>
0.53

> <Sp3Carbons>
8

> <MolecularComplexity>
66

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0000004480080460202001e1000009841100010400028010140040c0002040000261000440018000020000804008128000021144400064108108404010000804004000000420414044000040400480000040024414040080010000021c104108204082000030004500410000a015000003400008200002800200010404040400

$$$$
Clotixamide
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
   -1.3813   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -2.7225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392   -1.0725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    1.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    2.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    2.6400    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  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  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 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
 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  2  0  0  0  0
 28 30  1  0  0  0  0
  7 10  1  0  0  0  0
 12 16  2  0  0  0  0
 14 18  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Name>
Clotixamide

> <MolecularFormula>
C24H28ClN3OS

> <MolecularWeight>
442.02

> <ExactMass>
441.1642

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
406.91

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
6.09

> <SMR>
128.22

> <TPSA>
35.58

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
9

> <MolecularComplexity>
66

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0000440014182400002009000280080811c0000c20020080210000c4002002300a6210800001880000000090000302108040340140044000884000608000080c200c000606214002040a404000048100000082001120811040008a1a1600600420c240100000240400010818a011000020400804108002800000020425800400

$$$$
Rapacuronium
  NPC     12051113412D          

 43 48  0  0  1  0            999 V2000
    3.8077   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007   -2.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -1.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -1.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -1.0435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1688   -0.3761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6839    0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    1.2739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9587    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    1.2739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3876    1.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    2.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    0.4489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9587    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.4489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2442   -0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -0.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8405   -1.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    0.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -0.3761    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5813    0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    0.3384    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  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  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 10 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
  6 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  6  0  0  0
 20 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
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
  7 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
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 43  1  0  0  0  0
M  CHG  1  35   1
M  END
>  <Name>
Rapacuronium

> <MolecularFormula>
C37H61N2O4+

> <MolecularWeight>
597.89

> <ExactMass>
597.4631

> <HeavyAtoms>
43

> <Rings>
6

> <AromaticRings>
0

> <MolecularVolume>
625.06

> <RotatableBonds>
9

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
9.48

> <SMR>
174.63

> <TPSA>
55.84

> <Fsp3Carbons>
0.89

> <Sp3Carbons>
33

> <MolecularComplexity>
58

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000000048400046000100042011000001981410c40000800101040800002000406200001000218001000008400800000000400004100200001000000000000007008000200201008000001400000800000000400900520000129000a020000004040000018002001000480920201000000000004200448000480000004001004

$$$$
Atropine n-oxide
  NPC     12051113412D          

 22 24  0  0  1  0            999 V2000
    0.8111    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.0281    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -2.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -4.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  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
M  CHG  2   2   1   3  -1
M  END
>  <Name>
Atropine n-oxide

> <MolecularFormula>
C17H23NO4

> <MolecularWeight>
305.37

> <ExactMass>
305.1627

> <HeavyAtoms>
22

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
290.28

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
3.09

> <SMR>
83.77

> <TPSA>
69.59

> <Fsp3Carbons>
0.59

> <Sp3Carbons>
10

> <MolecularComplexity>
67

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000200008408042000400042001000005901090c00000004100841c001100000222100410000088020000080008010000108000171a0200200400840800009000008010604601000010000400004810000000602900400000148000a4010400000c0200018002805000100808201000005400000200448800088001004809004

$$$$
Cefovecin
  NPC     12051113412D          

 31 34  0  0  0  0            999 V2000
    3.1170   -1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.0987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -0.3344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9657   -0.3586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9417   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -2.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -2.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -1.5088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8523   -2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7466    0.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    2.4800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039    1.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    3.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    0.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  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
 12 16  1  0  0  0  0
 13  3  1  6  0  0  0
  8 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  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
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 21 28  1  0  0  0  0
 18 19  1  0  0  0  0
  7 18  1  6  0  0  0
  6 31  1  1  0  0  0
M  END
>  <Name>
Cefovecin

> <MolecularFormula>
C17H19N5O6S2

> <MolecularWeight>
453.49

> <ExactMass>
453.0777

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
368.60

> <RotatableBonds>
6

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
11

> <SLogP>
1.42

> <SMR>
111.25

> <TPSA>
158.51

> <Fsp3Carbons>
0.47

> <Sp3Carbons>
8

> <MolecularComplexity>
83

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;009344edc0cc54612d2a01620090c992d101295ce10832443840768c8a210126522830530040cb4050b0c2e60209c6c092c00211c1a7f7090840f174419330c50c7f511409abd0102051034c180780002c1594991985b159a93a580f0b78aa208041a070654032924000d0926b95050018040a00a2e08590018b40814f44386c

$$$$
Hetacillin
  NPC     12051113412D          

 28 31  0  0  0  0            999 V2000
    0.3585   -0.1679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1881   -0.1679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4358    0.0678    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3585   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -0.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    0.0904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -1.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -1.2430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4633   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    0.8426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2034    1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693    0.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -2.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.6571    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 26 27  1  0  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Name>
Hetacillin

> <MolecularFormula>
C19H23N3O4S

> <MolecularWeight>
389.47

> <ExactMass>
389.1409

> <HeavyAtoms>
27

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
347.75

> <RotatableBonds>
3

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
7

> <SLogP>
2.84

> <SMR>
103.32

> <TPSA>
89.95

> <Fsp3Carbons>
0.53

> <Sp3Carbons>
10

> <MolecularComplexity>
63

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;01130055000856008c2e01c24011c1911102204e00002200240045e810000410062130060040c108001002a40049070201020001e034411001201160d000488c006201160c01c00000010044008780006c518608130521d98420180e09506c4020c0806144000004001190008011006000400800a88086903a08010106805020

$$$$
Reboxetine
  NPC     12051113412D          

 25 27  0  0  0  0            999 V2000
   -0.3723   -0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -2.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -1.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -1.1079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2019   -1.5193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4855   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -2.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -1.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -0.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -0.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  7  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 12 19  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  1  0  0  0  0
  1  2  2  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
 12 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
 10 11  1  0  0  0  0
 12 24  1  6  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
 11 13  1  0  0  0  0
  6  1  1  0  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Name>
Reboxetine

> <MolecularFormula>
C19H23NO3

> <MolecularWeight>
313.39

> <ExactMass>
313.1678

> <HeavyAtoms>
23

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
299.91

> <RotatableBonds>
6

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
4.62

> <SMR>
92.50

> <TPSA>
41.79

> <Fsp3Carbons>
0.37

> <Sp3Carbons>
7

> <MolecularComplexity>
57

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000200460008042000401041001081000100000800001014220e00c000044304022010430002000000002000500000000128001150802021010a40408100080020100001842013400200004004248e000010021e10852002008100025000400140c088410000000500c100028205004005400204200408800008011424c0c80c

$$$$
Demeclocycline
  NPC     12051113412D          

 36 39  0  0  0  0            999 V2000
    5.3087   -4.2545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3087   -3.4298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0252   -4.6678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5996   -4.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252   -3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -2.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   -4.2545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8790   -3.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -3.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252   -2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4594   -4.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -4.6671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1699   -3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -4.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -5.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -3.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -2.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -4.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -5.4931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -3.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -5.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -5.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -5.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -5.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565   -5.3053    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.4915   -2.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -3.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310   -5.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 16  1  0  0  0  0
 12 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 17 19  2  0  0  0  0
 23 25  1  0  0  0  0
  1 27  1  1  0  0  0
  3 28  1  6  0  0  0
  9 29  1  1  0  0  0
 15 30  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
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3 32  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Name>
Demeclocycline

> <MolecularFormula>
C21H21ClN2O8

> <MolecularWeight>
464.85

> <ExactMass>
464.0986

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
397.93

> <RotatableBonds>
2

> <HydrogenBondDonors>
6

> <HydrogenBondAcceptors>
10

> <SLogP>
0.84

> <SMR>
110.96

> <TPSA>
181.62

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
8

> <MolecularComplexity>
64

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;20090e408488866001940442a2b0890d1984011c5063b050905250c847a728200662405420801c081602e8924080a48000d000a5c089e819e70ad044880ebe040208d0690404060006d00048000488000a06c2a018a73a008020000a161059810cf68c00085160bf000500d2e01155000e4802c4300708a600084504a4c00489

$$$$
Oxysonium 
  NPC     12051113412D          

 22 23  0  0  1  0            999 V2000
    0.2211    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    3.7125    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.6500    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 O   0  0  0  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
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   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
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   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
    3.6020   -0.3020    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
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <Name>
Oxysonium

> <MolecularFormula>
C18H27O3S+

> <MolecularWeight>
323.47

> <ExactMass>
323.1681

> <HeavyAtoms>
22

> <Rings>
2

> <AromaticRings>
1

> <MolecularVolume>
319.98

> <RotatableBonds>
7

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
3

> <SLogP>
3.45

> <SMR>
92.93

> <TPSA>
46.53

> <Fsp3Carbons>
0.61

> <Sp3Carbons>
11

> <MolecularComplexity>
48

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200200000408802000410240001000001981010c00401004300a45400000040000211005000000000000089000000000012800013180800020020040800808000020010904211040020000000004000000000602900401000100000a000040010080000000002004000100808200000000400004000c0d800000000060c0100c

$$$$
Beclometasone
  NPC     12051113412D          

 30 33  0  0  0  0            999 V2000
    6.1857   -5.0274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8976   -5.4348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4715   -5.4348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1857   -4.2172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1764   -5.7417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -5.0274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8976   -6.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -6.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -4.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906   -3.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527   -3.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -4.2172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1998   -6.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -6.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -5.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870   -3.9475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6024   -3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719   -4.6149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0595   -6.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344   -3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1186   -3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7658   -4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -6.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089   -2.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925   -4.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970   -5.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870   -5.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 13 18  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 19 23  1  1  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 16 20  1  0  0  0  0
  2 28  1  1  0  0  0
  1  2  1  0  0  0  0
  6 29  1  6  0  0  0
  6 30  1  0  0  0  0
 13  6  1  0  0  0  0
 17 13  1  0  0  0  0
 30 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Name>
Beclometasone

> <MolecularFormula>
C22H29ClO5

> <MolecularWeight>
408.92

> <ExactMass>
408.1704

> <HeavyAtoms>
28

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
388.32

> <RotatableBonds>
2

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
5

> <SLogP>
3.31

> <SMR>
106.72

> <TPSA>
94.83

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
52

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;080805000401800000080041001008101980010c00608000300030006412000000200054001008000002089000482400048000000089800084000000104000000000000000400000004001080000000002000000108400000022000a0210000200000000000000a0000000910000200000080000000408000000000020040080

$$$$
Terconazole
  NPC     12051113412D          

 36 40  0  0  1  0            999 V2000
   -1.7631   -6.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -6.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -5.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -3.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636   -2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735   -1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    1.0379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3160    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    2.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    2.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    3.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    4.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    4.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    5.5389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    4.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    3.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    3.5672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -2.1006    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
  4  9  1  0  0  0  0
  7 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  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 19 26  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 33  2  0  0  0  0
 33 34  1  0  0  0  0
 13 35  2  0  0  0  0
 35 36  1  0  0  0  0
 10 36  2  0  0  0  0
M  END
>  <Name>
Terconazole

> <MolecularFormula>
C26H31Cl2N5O3

> <MolecularWeight>
532.46

> <ExactMass>
531.1804

> <HeavyAtoms>
36

> <Rings>
5

> <AromaticRings>
3

> <MolecularVolume>
454.53

> <RotatableBonds>
8

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
8

> <SLogP>
6.74

> <SMR>
143.81

> <TPSA>
69.02

> <Fsp3Carbons>
0.46

> <Sp3Carbons>
12

> <MolecularComplexity>
78

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;8400015548980e20482311300011c90201008808000140d0620611c000164b14a2705001089081802018839040400200082020014e008801812a1048ca002988001240010420d1449410286002248c418010821c1004210ad101000210004510d4c08809122002040009801a82074005a145030614240aa20000011500c1041c

$$$$
Enviomycin
  NPC     12051113412D          

 48 49  0  0  1  0            999 V2000
   -2.6875    5.8438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    6.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    7.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    5.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    5.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    5.8438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006    6.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    4.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    3.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006    3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006    4.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    4.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    5.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    5.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    5.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    7.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    7.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296    3.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    3.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585    3.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    2.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    2.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717    2.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    3.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    7.4938    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 14 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
 21 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  2  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
 17 33  2  0  0  0  0
 16 34  1  0  0  0  0
 13 35  2  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 24 40  2  0  0  0  0
 22 41  1  0  0  0  0
 22 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 20 47  2  0  0  0  0
 34 48  1  0  0  0  0
M  END
>  <Name>
Enviomycin

> <MolecularFormula>
C25H43N13O10

> <MolecularWeight>
685.69

> <ExactMass>
685.3256

> <HeavyAtoms>
48

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
623.48

> <RotatableBonds>
11

> <HydrogenBondDonors>
16

> <HydrogenBondAcceptors>
23

> <SLogP>
-5.59

> <SMR>
169.42

> <TPSA>
390.36

> <Fsp3Carbons>
0.60

> <Sp3Carbons>
15

> <MolecularComplexity>
68

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;110000248008146160240147001101801180810e000000000060088c0901421006305054000093100000088400084300c0040004480464880101612851820089114800220020c200021381442101820020142000922721108520b84b0e024106004020010000c101000090902011010084088c02284010002648000006000804

$$$$
Levotofisopam
  NPC     12051113412D          

 28 30  0  0  0  0            999 V2000
    1.7444   -2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -2.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229   -1.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8329   -3.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -3.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033   -2.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -3.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481   -1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547   -4.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -5.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884   -5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -6.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235   -6.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -6.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -6.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
  2 15  1  0  0  0  0
  1  2  2  0  0  0  0
 15 16  1  0  0  0  0
  5  8  1  0  0  0  0
  9 17  1  0  0  0  0
  6  4  2  0  0  0  0
  8 18  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  2  0  0  0  0
  4  1  1  0  0  0  0
 19 20  1  0  0  0  0
  8 10  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  9 11  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
  2  3  1  0  0  0  0
 24 25  1  0  0  0  0
  7 12  1  6  0  0  0
 21 26  1  0  0  0  0
  5  6  1  0  0  0  0
 26 27  1  0  0  0  0
  1 13  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <Name>
Levotofisopam

> <MolecularFormula>
C22H26N2O4

> <MolecularWeight>
382.45

> <ExactMass>
382.1893

> <HeavyAtoms>
28

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
366.32

> <RotatableBonds>
6

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
4.44

> <SMR>
110.87

> <TPSA>
61.64

> <Fsp3Carbons>
0.36

> <Sp3Carbons>
8

> <MolecularComplexity>
54

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00000040001a000082100940600001a005c809020000101002000040000040220720c00204802000001801005000854080c00001450000100428004888000a008404000004208104022c00000404000050860204500500002100000210084105889080100008010c000100c08010040005422001100020900000602030804008

$$$$
Hydrocortisone phosphate
  NPC     12051113412D          

 33 36  0  0  0  0            999 V2000
    0.2369    0.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2369   -0.4681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0448    0.6194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4882    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -0.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0219   -0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960    0.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1960   -0.4681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4882   -1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    1.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.8821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1960   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    1.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.9611    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    2.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    1.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    2.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -2.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -1.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -1.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -0.0571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  1  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 18 20  1  0  0  0  0
 25 29  1  0  0  0  0
 12 31  1  6  0  0  0
  2 32  1  6  0  0  0
  6 33  1  1  0  0  0
M  END
>  <Name>
Hydrocortisone phosphate

> <MolecularFormula>
C21H31O8P

> <MolecularWeight>
442.44

> <ExactMass>
442.1757

> <HeavyAtoms>
30

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
404.65

> <RotatableBonds>
4

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
8

> <SLogP>
3.10

> <SMR>
107.29

> <TPSA>
141.36

> <Fsp3Carbons>
0.81

> <Sp3Carbons>
17

> <MolecularComplexity>
55

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00080c020600800000000040021000001980010c006088001000100844120000006000542000080001000a81208820000080000000898000080000000000040000000000040082000000010800200200020000001084000000a0000a0210000484000000000004a0000000900000000000080000400408001100000000400000

$$$$
Betamicin
  NPC     12051113412D          

 33 35  0  0  0  0            999 V2000
   -2.2375   -7.4687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6500   -6.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -6.7543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8875   -7.4687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4750   -8.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6500   -8.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8875   -6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125   -6.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125   -7.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -8.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375   -8.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -7.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -7.4687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0626   -7.4687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6500   -6.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -6.7543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1750   -8.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6500   -8.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5875   -6.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -8.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -7.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -8.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -9.6122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7126  -10.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625  -10.3266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4750  -11.0411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3001  -11.0411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2375  -10.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625  -11.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750  -12.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001  -11.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145  -11.4536    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
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  6 11  1  6  0  0  0
  1 12  1  6  0  0  0
 16 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  1  0  0  0
 18 22  1  6  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
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  1  0  0  0
 27 30  1  6  0  0  0
 30 31  1  0  0  0  0
 28 32  1  6  0  0  0
 28 33  1  1  0  0  0
 23 22  1  1  0  0  0
 13 12  1  6  0  0  0
M  END
>  <Name>
Betamicin

> <MolecularFormula>
C19H38N4O10

> <MolecularWeight>
482.53

> <ExactMass>
482.2588

> <HeavyAtoms>
33

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
432.08

> <RotatableBonds>
6

> <HydrogenBondDonors>
10

> <HydrogenBondAcceptors>
14

> <SLogP>
-1.42

> <SMR>
119.42

> <TPSA>
252.53

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
19

> <MolecularComplexity>
56

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200000008400040082101042001080002901010900000000100001800010001420301001000008800000048000000000100000004100000000025000000001040010800600201048000009600010804002000000900520000149030600100000c0400202090022010022208a0240010084040a00000004000008009005008084

$$$$
Ecomustine
  NPC     12051113412D          

 20 20  0  0  1  0            999 V2000
   -0.7687    0.2812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1812    0.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4188    0.2812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0063   -0.4332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1812   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    2.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    0.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -1.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -2.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -1.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -1.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -2.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -2.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -3.2911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    0.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -1.1477    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
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Name>
Ecomustine

> <MolecularFormula>
C10H18ClN3O6

> <MolecularWeight>
311.72

> <ExactMass>
311.0884

> <HeavyAtoms>
20

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
264.87

> <RotatableBonds>
8

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
1.40

> <SMR>
72.44

> <TPSA>
122.76

> <Fsp3Carbons>
0.90

> <Sp3Carbons>
9

> <MolecularComplexity>
75

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0401000810488400000480460010081019000108800000011000018000100211042010010000018000000080000801000000000843006000800210004080000408109000202010408400014400008040020402001005200005410302091003028040060101002201000220880250410844040800000000800008003004009004

$$$$
Promegestone
  NPC     12051113412D          

 26 29  0  0  1  0            999 V2000
    3.2852    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    2.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    0.8271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5244    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -0.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0137   -0.6653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0137   -1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -1.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.5722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6694    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    0.1597    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
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 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
  5 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
  9 25  1  6  0  0  0
 10 26  1  1  0  0  0
  5  3  1  1  0  0  0
M  END
>  <Name>
Promegestone

> <MolecularFormula>
C22H30O2

> <MolecularWeight>
326.47

> <ExactMass>
326.2246

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
346.74

> <RotatableBonds>
2

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
5.18

> <SMR>
95.54

> <TPSA>
34.14

> <Fsp3Carbons>
0.73

> <Sp3Carbons>
16

> <MolecularComplexity>
35

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00080c000400800000000040020008001180010c20008000000000004400000000200056000008000000080000082020008000000009800040000000000040000000100000002200000000080000001000000400100000000028000a021002220000000000001080000000940000000000000000002400000000000000000000

$$$$
Eplerenone
  NPC     12051113412D          

 32 37  0  0  0  0            999 V2000
   -0.9043   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -1.9210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5164   -2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -2.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9457   -1.9319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627   -0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   -0.6992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6625   -1.5294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4648   -0.4570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2314   -1.5125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2376   -0.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5155   -1.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -3.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -2.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -1.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    0.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -2.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 14 16  1  6  0  0  0
  5 14  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
 13 17  1  6  0  0  0
 14  9  1  0  0  0  0
 13 18  1  1  0  0  0
  3  6  2  0  0  0  0
 17 19  1  0  0  0  0
  5  4  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  9 12  1  0  0  0  0
  2 21  2  0  0  0  0
 11 10  1  0  0  0  0
  8 22  1  6  0  0  0
 10 15  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5  6  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  1  0  0  0
  1  2  1  0  0  0  0
  9 27  1  1  0  0  0
  1  4  1  0  0  0  0
 11 28  1  1  0  0  0
  2  3  1  0  0  0  0
 20 29  2  0  0  0  0
 12 30  1  6  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 13  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
>  <Name>
Eplerenone

> <MolecularFormula>
C24H30O6

> <MolecularWeight>
414.49

> <ExactMass>
414.2042

> <HeavyAtoms>
30

> <Rings>
6

> <AromaticRings>
0

> <MolecularVolume>
391.78

> <RotatableBonds>
2

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
6

> <SLogP>
3.98

> <SMR>
106.69

> <TPSA>
84.27

> <Fsp3Carbons>
0.79

> <Sp3Carbons>
19

> <MolecularComplexity>
46

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00080c040400800000000640007000001981010c0020800030005000440200000020005700000800000008800000200000820000018b801000000000000000000000c002002052000200010800100010020004009084080001280a0a0210002204000810190020a00000009002400000000800000024080c0080000000001006

$$$$
Atizoram
  NPC     12051113412D          

 23 26  0  0  1  0            999 V2000
    2.7594    3.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    1.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0462    1.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607    0.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    3.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    2.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  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  2  0  0  0  0
  1 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
>  <Name>
Atizoram

> <MolecularFormula>
C18H24N2O3

> <MolecularWeight>
316.39

> <ExactMass>
316.1787

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
297.43

> <RotatableBonds>
4

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
5

> <SLogP>
3.51

> <SMR>
88.49

> <TPSA>
59.59

> <Fsp3Carbons>
0.61

> <Sp3Carbons>
11

> <MolecularComplexity>
62

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000000540408040008120042001011001900010800000010020420c0000242100220000100800000008000805048814000000001410040184028004080800a00020000020420038000000144040484000010820410040002040000021800440408c0800100102004005180809214000005400000080408910000000404804020

$$$$
Meropenem
  NPC     12051113412D          

 28 30  0  0  0  0            999 V2000
   -1.8523   -4.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -3.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6541   -4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -3.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2721   -2.9114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6541   -3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -4.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -4.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -2.9158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2721   -2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -2.9136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4926   -4.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -5.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -3.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8053   -2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -3.3361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2301   -4.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -3.6008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -2.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   -4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -2.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -2.4778    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  0  0  0  0
  6 11  1  1  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  1  0  0  0
 10 16  1  0  0  0  0
 17 12  1  1  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  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  1  0  0  0  0
  2 27  1  6  0  0  0
  5 28  1  1  0  0  0
M  END
>  <Name>
Meropenem

> <MolecularFormula>
C17H25N3O5S

> <MolecularWeight>
383.46

> <ExactMass>
383.1515

> <HeavyAtoms>
26

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
350.48

> <RotatableBonds>
5

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
8

> <SLogP>
1.12

> <SMR>
98.65

> <TPSA>
110.18

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
12

> <MolecularComplexity>
68

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;1081052c8408040100604540221883109984310c4080800538408e8cf10200360a62105644118962101852a44008660082804028c005e2000900302013060401442f404018212a4020220148011080502d000c10180533558020580e8bb009000040c8004000009b00008190601140402405080c30801552140800016e281020

$$$$
Pipecuronium
  NPC     12051113412D          

 47 52  0  0  0  0            999 V2000
    3.7513   -4.8599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0368   -5.2639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7651   -4.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7187   -4.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -4.8461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0368   -6.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -3.6345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0541   -3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -3.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -4.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6145   -5.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3327   -4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -6.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -2.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -3.6622    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.6111   -6.0820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9000   -4.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -5.2570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7651   -1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407   -2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -6.0820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5292   -4.8461    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.3483   -2.8716    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5257   -6.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7557   -2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1422   -3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -7.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -3.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -7.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -7.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -4.0211    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9651   -3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -5.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -4.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -5.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -6.9035    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
 10 15  1  1  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
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  1  0  0  0
 26 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  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
 23 28  1  0  0  0  0
 27 30  1  0  0  0  0
 38 41  1  0  0  0  0
  1 44  1  6  0  0  0
  2 45  1  1  0  0  0
  5 46  1  6  0  0  0
 16 47  1  6  0  0  0
M  CHG  2  30   1  41   1
M  END
>  <Name>
Pipecuronium

> <MolecularFormula>
C35H62N4O4+2

> <MolecularWeight>
602.89

> <ExactMass>
602.4771

> <HeavyAtoms>
43

> <Rings>
6

> <AromaticRings>
0

> <MolecularVolume>
616.42

> <RotatableBonds>
6

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
8

> <SLogP>
7.06

> <SMR>
173.98

> <TPSA>
59.08

> <Fsp3Carbons>
0.94

> <Sp3Carbons>
33

> <MolecularComplexity>
58

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000000048400140000300142011000001981410c400008001010408000020004022010010002880010000080008002004000000041002000010000200000000800080002002051080000014000008000000004009005200001010002000000004040000010002001000090800201000000000004200448000080000004001004

$$$$
Acarbose
  NPC     12051113412D          

 47 50  0  0  0  0            999 V2000
    7.1594   -9.7068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5607   -8.9897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2936   -9.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756  -10.4165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3893   -8.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -8.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -9.7254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4004  -10.4091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1668  -11.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129   -9.6920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5496   -7.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564  -10.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0452   -9.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8166  -11.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6378   -9.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314  -10.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4725  -11.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -9.0231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4924   -9.6660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8153   -9.7402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8227  -11.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -8.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936   -8.9489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9047  -10.3757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0499   -9.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7223   -8.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4737   -8.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7334  -10.3682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4998  -11.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -9.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1458   -9.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8788   -7.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1495  -11.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -9.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125  -10.5057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9707   -9.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -9.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840  -10.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2287  -11.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -9.8035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5530   -8.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790  -11.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -9.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -7.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -9.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477   -9.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3925   -9.1007    0.0000 H   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  1  0  0  0
  7  3  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 30 25  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  1  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
  8 10  1  0  0  0  0
 18 20  1  0  0  0  0
 28 31  1  0  0  0  0
 38 40  1  0  0  0  0
 30 45  1  1  0  0  0
  1  2  1  0  0  0  0
  7 46  1  1  0  0  0
  1  3  1  6  0  0  0
 10 47  1  1  0  0  0
M  END
>  <Name>
Acarbose

> <MolecularFormula>
C25H43NO18

> <MolecularWeight>
645.60

> <ExactMass>
645.2480

> <HeavyAtoms>
44

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
558.20

> <RotatableBonds>
9

> <HydrogenBondDonors>
14

> <HydrogenBondAcceptors>
19

> <SLogP>
-2.27

> <SMR>
148.93

> <TPSA>
327.38

> <Fsp3Carbons>
0.92

> <Sp3Carbons>
23

> <MolecularComplexity>
51

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;30000404940204418200144200108301098103180020800010001180421208342630104102021c000020248400000000128600004100a81007021000400001047218c02200205040000000620000884002040008900520000169000602001010c0400800090024110034a09a5241010004040a0430100c240408018004000084

$$$$
Filipin
  NPC     12051113412D          

 46 46  0  0  0  0            999 V2000
    0.0625    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    2.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -4.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    0.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    0.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    2.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    0.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783   -1.8313    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
  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  2  0  0  0  0
 11 14  1  0  0  0  0
 13 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
 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  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  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
 31 32  1  0  0  0  0
 32  1  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 37  1  0  0  0  0
  5 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 45  1  0  0  0  0
 12 46  1  0  0  0  0
M  END
>  <Name>
Filipin

> <MolecularFormula>
C35H58O11

> <MolecularWeight>
654.83

> <ExactMass>
654.3979

> <HeavyAtoms>
46

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
682.55

> <RotatableBonds>
5

> <HydrogenBondDonors>
9

> <HydrogenBondAcceptors>
11

> <SLogP>
4.75

> <SMR>
180.39

> <TPSA>
210.44

> <Fsp3Carbons>
0.69

> <Sp3Carbons>
24

> <MolecularComplexity>
44

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804000400800002000040001008001981010c202080001008500041100020602110470000080000000888000000001082004003800010000200000000410000008000002030400000000800080400004004009004000001480a0a021022000000009018002000000200984200000000088000000408040000000000041004

$$$$
Dihydrocodeine
  NPC     12051113412D          

 22 26  0  0  1  0            999 V2000
   -2.0652    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    2.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -1.5048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8073   -0.9574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6064   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5354    0.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    0.4294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7276    1.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -0.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2664   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.5799    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4045   -1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6 17  2  0  0  0  0
 18 17  1  1  0  0  0
  9 18  1  0  0  0  0
 14 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
  8 21  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Name>
Dihydrocodeine

> <MolecularFormula>
C18H23NO3

> <MolecularWeight>
301.38

> <ExactMass>
301.1678

> <HeavyAtoms>
22

> <Rings>
5

> <AromaticRings>
1

> <MolecularVolume>
276.71

> <RotatableBonds>
1

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
2.87

> <SMR>
84.58

> <TPSA>
44.00

> <Fsp3Carbons>
0.67

> <Sp3Carbons>
12

> <MolecularComplexity>
62

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;220220568408042001d60046a01091001900150a500091103b1c04c0020045221220000100c018000080009050c08041004800055180a038032a404888011a0000081028042013c00230096044048400081682861084000221a000021000454108c090000010280500e1a0d08225050005404204282408900400014424804960

$$$$
Fubrogonium
  NPC     12051113412D          

 19 19  0  0  0  0            999 V2000
   -2.2950   -1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -0.1278    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8257    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    1.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    0.0365    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    0.4865    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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  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
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  1   3   1
M  END
>  <Name>
Fubrogonium

> <MolecularFormula>
C14H23BrNO3+

> <MolecularWeight>
333.24

> <ExactMass>
332.0861

> <HeavyAtoms>
19

> <Rings>
1

> <AromaticRings>
1

> <MolecularVolume>
277.55

> <RotatableBonds>
8

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
4.60

> <SMR>
80.02

> <TPSA>
39.44

> <Fsp3Carbons>
0.64

> <Sp3Carbons>
9

> <MolecularComplexity>
57

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;280000010108040240000040401008003100800c00000000000240800020004002202041000080802108009440004280002000004000200001004040000300040284080160211040100000441040810000000630100400708042000241104000004008011020000100000000828100000400000000040080000800100440d015

$$$$
Dimethisterone
  NPC     12051113412D          

 25 28  0  0  1  0            999 V2000
    3.1171   -2.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.9599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7025   -1.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1917    0.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1917    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    1.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5228    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    0.5325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2373   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5228   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -0.7050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8474   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
>  <Name>
Dimethisterone

> <MolecularFormula>
C23H32O2

> <MolecularWeight>
340.50

> <ExactMass>
340.2402

> <HeavyAtoms>
25

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
364.04

> <RotatableBonds>
0

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.81

> <SMR>
100.17

> <TPSA>
37.30

> <Fsp3Carbons>
0.78

> <Sp3Carbons>
18

> <MolecularComplexity>
42

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00080c000400800000000040021000001980010c00008000100000004402400000a00054000008000000088000002040008008000009800000000000000000000000020000000200000040080040000000000400140400000020000a021000000008000000000080000000900000000000000000000408000000020000000000

$$$$
Gefarnate
  NPC     12051113412D          

 29 28  0  0  0  0            999 V2000
   -1.6695    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -0.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9970    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7008   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932    0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  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
 27 29  1  0  0  0  0
M  END
>  <Name>
Gefarnate

> <MolecularFormula>
C27H44O2

> <MolecularWeight>
400.64

> <ExactMass>
400.3341

> <HeavyAtoms>
29

> <Rings>
0

> <AromaticRings>
0

> <MolecularVolume>
477.40

> <RotatableBonds>
15

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
8.71

> <SMR>
128.52

> <TPSA>
26.30

> <Fsp3Carbons>
0.59

> <Sp3Carbons>
16

> <MolecularComplexity>
29

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;010004000080020000000040001000001101010c0020000000005000040000200220004500800800000000800000a00000800020010a1000000000000000000000080000002412002000000c0000041000000400508420000010000a021800220000040000400010400000104200000000000000000000000000000000001006

$$$$
Bremazocine
  NPC     12051113412D          

 23 26  0  0  0  0            999 V2000
   -1.4424    1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    1.4020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616    0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -0.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9  6  2  0  0  0  0
 20  6  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
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Name>
Bremazocine

> <MolecularFormula>
C20H29NO2

> <MolecularWeight>
315.45

> <ExactMass>
315.2198

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
314.88

> <RotatableBonds>
3

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
3

> <SLogP>
4.36

> <SMR>
93.73

> <TPSA>
43.70

> <Fsp3Carbons>
0.70

> <Sp3Carbons>
14

> <MolecularComplexity>
60

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200020560408042000820042201081000100110800001010000000c3000001200220000000c000800000001440c08040004000014000a0200128004088010a0040080008040000800230004000048000000282001005200020a000020000454108c0800000000805008180c08001040000404204200000800400010024800060

$$$$
Estrone sulfate
  NPC     12051113412D          

 27 30  0  0  0  0            999 V2000
    1.2465   -0.1480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5350    0.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9637    0.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2465   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    1.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1822   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    1.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -1.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.9733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -0.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -0.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    0.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -0.5635    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  2  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
  7 14  1  1  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 13 15  1  0  0  0  0
 17 19  1  0  0  0  0
  1 25  1  1  0  0  0
  2 26  1  6  0  0  0
  3 27  1  6  0  0  0
M  END
>  <Name>
Estrone sulfate

> <MolecularFormula>
C18H22O5S

> <MolecularWeight>
350.43

> <ExactMass>
350.1188

> <HeavyAtoms>
24

> <Rings>
4

> <AromaticRings>
1

> <MolecularVolume>
311.52

> <RotatableBonds>
2

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
5

> <SLogP>
4.54

> <SMR>
88.15

> <TPSA>
80.67

> <Fsp3Carbons>
0.61

> <Sp3Carbons>
11

> <MolecularComplexity>
56

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200200408408800060840040200001001180050c0800111001000040000000200220000400800000409008104000805000401005100080008908004088000a0002000008048000000200008000040000000202c0180401042000044a000041018884841000000004000100c08000040000400004000408800000012020800800

$$$$
Ergocalciferol
  NPC     12051113412D          

 31 33  0  0  0  0            999 V2000
   -0.2352    0.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2352    0.0843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5494    1.1642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9514    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    1.9334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6744    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    2.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    1.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9407   -2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -3.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -3.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2188    0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -4.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -0.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    1.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    0.4968    0.0000 C   0  0  0  0  0  0  0  0  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  6  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  6  0  0  0
  8 10  1  0  0  0  0
 23 26  1  0  0  0  0
  2 28  1  6  0  0  0
  3 29  1  6  0  0  0
  2 30  1  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
 30 31  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Name>
Ergocalciferol

> <MolecularFormula>
C28H44O

> <MolecularWeight>
396.65

> <ExactMass>
396.3392

> <HeavyAtoms>
29

> <Rings>
3

> <AromaticRings>
0

> <MolecularVolume>
454.11

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
1

> <SLogP>
7.93

> <SMR>
126.15

> <TPSA>
20.23

> <Fsp3Carbons>
0.71

> <Sp3Carbons>
20

> <MolecularComplexity>
39

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0008040004008000000004400010080009000108200080001000100044000000402000420000080000000088000020000080004000080010000000000000400000000000000022000000010800000000000004001004020000000002021002000000088000001000000200900000000000000000000400040000000000000000

$$$$
Sitosterol alpha1
  NPC     12051113412D          

 31 34  0  0  1  0            999 V2000
    4.4039   -1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -1.1211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6239   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4060    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    0.7434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5780    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    3.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1504    2.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    1.1559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0070    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    0.7434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2925   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.0816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0777   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  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
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 12  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  6  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Name>
Sitosterol alpha1

> <MolecularFormula>
C30H50O

> <MolecularWeight>
426.72

> <ExactMass>
426.3862

> <HeavyAtoms>
31

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
481.63

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
1

> <SLogP>
8.48

> <SMR>
133.25

> <TPSA>
20.23

> <Fsp3Carbons>
0.87

> <Sp3Carbons>
26

> <MolecularComplexity>
40

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0008040004000000000004400010000009000108000080001000000044000000002000400000080000000080000020000080000000880000000000000000000000000000000002000000010800000000000000001004000000000002021000000000080000000000000000900000000000000000000408000000000000000000

$$$$
Glucametacin
  NPC     12051113412D          

 36 38  0  0  1  0            999 V2000
    4.1769    0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    1.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    2.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    3.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    4.5764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -0.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -1.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.9078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1415   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -1.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -2.6924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2924   -3.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -2.8639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2034   -2.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -3.6486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3543   -4.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -3.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -4.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 35  1  0  0  0  0
  6 35  2  0  0  0  0
 35 36  1  0  0  0  0
  3 36  2  0  0  0  0
M  END
>  <Name>
Glucametacin

> <MolecularFormula>
C25H27ClN2O8

> <MolecularWeight>
518.94

> <ExactMass>
518.1456

> <HeavyAtoms>
36

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
452.41

> <RotatableBonds>
10

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
10

> <SLogP>
2.03

> <SMR>
133.75

> <TPSA>
158.32

> <Fsp3Carbons>
0.32

> <Sp3Carbons>
8

> <MolecularComplexity>
73

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;3090005c8208849040122850013089009b80151c01300014121801c831114800026100440009218021408884504882c00c0a019d6208608089ae40608841480400004122043019802602046400cca0102604c20410453080b0e8902a1c3045402cc0880401f2c845000990c2c03105200758140470212091d40a000406804760

$$$$
Gadoteric acid
  NPC     12051113412D          

 28 28  0  0  0  0            999 V2000
    2.6400   -0.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -2.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -1.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    0.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    1.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385    2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    2.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    2.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -1.2739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -2.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 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  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
M  END
>  <Name>
Gadoteric acid

> <MolecularFormula>
C16H28N4O8

> <MolecularWeight>
404.42

> <ExactMass>
404.1907

> <HeavyAtoms>
28

> <Rings>
1

> <AromaticRings>
0

> <MolecularVolume>
376.76

> <RotatableBonds>
8

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
12

> <SLogP>
0.96

> <SMR>
102.18

> <TPSA>
162.16

> <Fsp3Carbons>
0.75

> <Sp3Carbons>
12

> <MolecularComplexity>
41

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0000000000001400002001000010000010000006000000000000008000000000022010000000800000000080000002000000000040000000000001000000000800000000000040000000004000008000200000001005200000001002000000000000000000000000000090000000000000000000000000000000000002001000

$$$$
Triclobisonium
  NPC     12051113412D          

 38 39  0  0  0  0            999 V2000
    4.4544   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    3.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    3.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -0.5782    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4379   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.9907    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5634   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2627   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044   -2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7920   -2.1914    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
  6  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
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  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
 31 32  1  0  0  0  0
 31 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
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  CHG  2  14   1  23   1
M  END
>  <Name>
Triclobisonium

> <MolecularFormula>
C36H74N2+2

> <MolecularWeight>
534.99

> <ExactMass>
534.5852

> <HeavyAtoms>
38

> <Rings>
2

> <AromaticRings>
0

> <MolecularVolume>
631.28

> <RotatableBonds>
15

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
11.10

> <SMR>
172.39

> <TPSA>
0.00

> <Fsp3Carbons>
1.00

> <Sp3Carbons>
36

> <MolecularComplexity>
34

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0000000484000400000000420000000001000100000000000000008000000000020000000000000000000000008000000000000040002000010000000000000000080000000000000000004000008000000000001000000000200002000000000040000000000001000000800001000000080000200400000400000004000000

$$$$
Ximelagatran
  NPC     12051113412D          

 36 38  0  0  1  0            999 V2000
   -5.9062    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918    2.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    2.1938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4773    0.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    3.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    2.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    2.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7961    1.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    2.8813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9062    2.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    4.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    4.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0673    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0493    2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6387    3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619    3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7905    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8085    4.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4959    2.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317    4.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  2  0  0  0  0
  8  5  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  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
 10 18  2  0  0  0  0
 14 19  2  0  0  0  0
 11 20  1  1  0  0  0
 11 21  1  6  0  0  0
 25 20  1  0  0  0  0
 20 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
 26 22  1  0  0  0  0
 29  3  1  0  0  0  0
  3 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  1  0  0  0
M  END
>  <Name>
Ximelagatran

> <MolecularFormula>
C24H35N5O5

> <MolecularWeight>
473.57

> <ExactMass>
473.2638

> <HeavyAtoms>
34

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
456.25

> <RotatableBonds>
11

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
10

> <SLogP>
2.70

> <SMR>
128.27

> <TPSA>
146.35

> <Fsp3Carbons>
0.58

> <Sp3Carbons>
14

> <MolecularComplexity>
71

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00000104840a9400202001c2401000a01980010600080000040040c8002000060220101540028030000008840088020040420004480160100108016010420009e048000004204100400000400124801021400600148524908121100a18104100604000202000040500019080a01100000040080420042280260002000600108c

$$$$
Loranil
  NPC     12051113412D          

 27 29  0  0  0  0            999 V2000
    2.9637   -1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -1.8639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -0.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    3.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    2.2611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231   -0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493   -3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -3.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -3.5139    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  7 22  1  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Name>
Loranil

> <MolecularFormula>
C22H28N2O2S

> <MolecularWeight>
384.53

> <ExactMass>
384.1871

> <HeavyAtoms>
27

> <Rings>
3

> <AromaticRings>
3

> <MolecularVolume>
358.99

> <RotatableBonds>
7

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
4

> <SLogP>
6.55

> <SMR>
119.82

> <TPSA>
52.57

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
9

> <MolecularComplexity>
70

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;944010000088140058200104001000001100002004015600800044d00201080202211180000081012090818800401200000000004040000000800070020304010000400004a00080002000400004804000000200100529004800004280004002114008a0000c000400019108c003015100510002000000800200010084400000

$$$$
Ponfibrate
  NPC     12051113412D          

 24 26  0  0  0  0            999 V2000
    2.4595   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -0.8344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -0.9628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9612    0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    1.0286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3474    1.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    2.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -1.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  6  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
  1  2  2  0  0  0  0
 12 14  1  0  0  0  0
  1  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  1  0  0  0  0
  4  8  1  0  0  0  0
 17 18  2  0  0  0  0
  5  9  1  0  0  0  0
 18 19  1  0  0  0  0
  9 17  1  0  0  0  0
 19 20  2  0  0  0  0
  4  5  1  0  0  0  0
 20 21  1  0  0  0  0
 18 10  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  2  3  1  0  0  0  0
 21 23  1  0  0  0  0
 10 11  1  0  0  0  0
  9 24  1  1  0  0  0
M  END
>  <Name>
Ponfibrate

> <MolecularFormula>
C18H16Cl2O4

> <MolecularWeight>
367.22

> <ExactMass>
366.0426

> <HeavyAtoms>
24

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
308.18

> <RotatableBonds>
3

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
4

> <SLogP>
5.38

> <SMR>
93.10

> <TPSA>
48.90

> <Fsp3Carbons>
0.28

> <Sp3Carbons>
5

> <MolecularComplexity>
45

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;120020400058000000201804201009051140000c004200102100414002204200026010010000000408000000402100600000000500000000800a10408000280000100004042001401408010040040c400900060c1024000000104002100040040084801000110204002104208205000001400208000408800000000400c01404

$$$$
Ingliforib
  NPC     12051113412D          

 34 37  0  0  0  0            999 V2000
    2.3314   -8.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -9.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222  -10.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -9.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967  -10.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -9.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148  -11.1584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -8.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -8.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -7.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -8.3331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1893   -8.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0642   -7.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -6.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627   -5.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -6.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -7.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -6.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -5.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047   -8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -7.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6182   -8.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -7.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370   -8.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813   -9.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008   -9.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9442   -8.9037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0058  -10.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7530   -8.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768   -9.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018   -9.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
  5  4  2  0  0  0  0
  9  8  1  0  0  0  0
  1 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  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 19 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 14 26  1  6  0  0  0
 27 25  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  1  0  0  0
 30 32  1  1  0  0  0
 15 33  1  1  0  0  0
 15 34  1  6  0  0  0
M  END
>  <Name>
Ingliforib

> <MolecularFormula>
C23H24ClN3O5

> <MolecularWeight>
457.91

> <ExactMass>
457.1404

> <HeavyAtoms>
32

> <Rings>
4

> <AromaticRings>
3

> <MolecularVolume>
392.72

> <RotatableBonds>
6

> <HydrogenBondDonors>
5

> <HydrogenBondAcceptors>
8

> <SLogP>
2.65

> <SMR>
122.27

> <TPSA>
125.89

> <Fsp3Carbons>
0.30

> <Sp3Carbons>
7

> <MolecularComplexity>
65

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;1100041c80080400000228d0813089001180011c02421000440040c40001100002610044424001040400008400c802800a02801d4004e05081224040904008044210060a044000c1060000400084c08844408208140520901121082a4c10454f20c00000000004050001a000d01100200750880c302232822648020424c90520

$$$$
Amprenavir
  NPC     12051113412D          

 35 37  0  0  0  0            999 V2000
    3.8844   -6.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824   -6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -7.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -6.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070   -6.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208   -2.4459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5776   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -2.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -2.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -2.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8792   -2.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5917   -2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -1.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -4.0859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -4.9109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389   -3.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -4.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -4.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271   -4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -8.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 13 18  2  0  0  0  0
  2  3  1  0  0  0  0
 15 19  1  1  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 11  7  1  0  0  0  0
 22 23  2  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
  8 12  1  1  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  6  1  1  0  0  0  0
 16 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 27 29  1  0  0  0  0
  1  2  2  0  0  0  0
 29 30  1  0  0  0  0
 14 15  1  0  0  0  0
 30 31  1  0  0  0  0
  3  4  2  0  0  0  0
 28 32  2  0  0  0  0
 15 16  1  0  0  0  0
 28 33  2  0  0  0  0
 28  6  1  0  0  0  0
 30 34  1  0  0  0  0
 16 17  1  6  0  0  0
  3 35  1  0  0  0  0
M  END
>  <Name>
Amprenavir

> <MolecularFormula>
C25H35N3O6S

> <MolecularWeight>
505.63

> <ExactMass>
505.2247

> <HeavyAtoms>
35

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
467.95

> <RotatableBonds>
12

> <HydrogenBondDonors>
3

> <HydrogenBondAcceptors>
9

> <SLogP>
5.48

> <SMR>
136.77

> <TPSA>
133.26

> <Fsp3Carbons>
0.48

> <Sp3Carbons>
12

> <MolecularComplexity>
89

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00900414a008040200120840805000001109070800037000801040d000100210222711418400250000140094804a8000200000014d26f10001220240808008004228820e0c2120602202044003448888021186099005a310082011530e01642580c40400100000150041a008939308100140a800200400803400850026811120

$$$$
Taltirelin
  NPC     12051113412D          

 29 31  0  0  1  0            999 V2000
   -2.7500   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -2.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -2.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -2.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1789   -3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -4.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -1.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -0.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -2.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -1.6438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1079   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -2.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -4.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -4.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -3.3662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2744   -3.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -2.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    0.6748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    0.0081    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
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  2  9  2  0  0  0  0
  6 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  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  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 27 16  2  0  0  0  0
 16 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Name>
Taltirelin

> <MolecularFormula>
C17H23N7O5

> <MolecularWeight>
405.41

> <ExactMass>
405.1761

> <HeavyAtoms>
29

> <Rings>
3

> <AromaticRings>
1

> <MolecularVolume>
357.15

> <RotatableBonds>
6

> <HydrogenBondDonors>
4

> <HydrogenBondAcceptors>
12

> <SLogP>
-1.16

> <SMR>
99.82

> <TPSA>
170.59

> <Fsp3Carbons>
0.53

> <Sp3Carbons>
9

> <MolecularComplexity>
67

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0880802ec00806a000240142021181801990115e108000004008288c100100100630101401018010482000900008030040084007c210e020011261680006008c42400002002040550000004401808004240080081240100085a0181a090001070040000100c00601000080008011008100008c206121038004c00000060000a0

$$$$
Clidinium
  NPC     12051113412D          

 26 29  0  0  0  0            999 V2000
   -0.7154   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    0.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.1757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0197   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -1.8902    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
  2  7  2  0  0  0  0
  1  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
  8 13  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 21 26  1  0  0  0  0
M  CHG  1  21   1
M  END
>  <Name>
Clidinium

> <MolecularFormula>
C22H26NO3+

> <MolecularWeight>
352.45

> <ExactMass>
352.1913

> <HeavyAtoms>
26

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
334.33

> <RotatableBonds>
5

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
4

> <SLogP>
3.85

> <SMR>
101.25

> <TPSA>
46.53

> <Fsp3Carbons>
0.41

> <Sp3Carbons>
9

> <MolecularComplexity>
61

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;2002000400180420024008400010800011c1010c40400804000a41c00000000402211001000200000000008000002000010800017180200003020040800008004000012304281040000800400004800000040602100520000009000a0000400440c00810180008050021800a8201010000400004200040800400010004c0100c

$$$$
Piroheptine
  NPC     12051113412D          

 23 26  0  0  0  0            999 V2000
   -1.1666    3.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -0.3308    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  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  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
  9 23  1  0  0  0  0
 18 23  2  0  0  0  0
M  END
>  <Name>
Piroheptine

> <MolecularFormula>
C22H25N

> <MolecularWeight>
303.44

> <ExactMass>
303.1987

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
2

> <MolecularVolume>
310.44

> <RotatableBonds>
1

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
1

> <SLogP>
5.56

> <SMR>
99.13

> <TPSA>
3.24

> <Fsp3Carbons>
0.36

> <Sp3Carbons>
8

> <MolecularComplexity>
44

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;0000040584182440800008402088000001c0011800001000000000c0000002001e00608004011990000800000000011080c00005400120000140004088800804020c02100420000006080040000481000000024050008000010200020200510500c240100000040540018858a009800000400000201000800020000024800004

$$$$
Carubicin
  NPC     12051113412D          

 37 41  0  0  0  0            999 V2000
    4.7622   -2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -3.3767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0663   -3.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4874   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829   -4.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -2.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -4.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -2.1476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2013   -4.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -2.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170   -4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -0.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354   -4.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9140   -5.8521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2099   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339   -5.4460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3512   -4.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125   -6.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -2.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -2.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482   -5.8548    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  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  1  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  6  0  0  0
 28 33  1  6  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  1  6  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
 21 23  2  0  0  0  0
 28 31  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Name>
Carubicin

> <MolecularFormula>
C26H27NO10

> <MolecularWeight>
513.49

> <ExactMass>
513.1635

> <HeavyAtoms>
37

> <Rings>
5

> <AromaticRings>
2

> <MolecularVolume>
449.90

> <RotatableBonds>
3

> <HydrogenBondDonors>
6

> <HydrogenBondAcceptors>
11

> <SLogP>
2.16

> <SMR>
128.02

> <TPSA>
198.91

> <Fsp3Carbons>
0.42

> <Sp3Carbons>
11

> <MolecularComplexity>
60

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;200220c10219106440c40961a051010039c1810cc0431410190601c000144c302626500d848102840418c080402080c008ac00874180c001000a5544c8001b140432012f04281040d21800080474a8440a0422d2d4842021014d100e0401410580c08e1129106a05100721f8c240160002444e060002008802086190a4d1019c

$$$$
Norfloxacin
  NPC     12051113412D          

 23 25  0  0  0  0            999 V2000
    1.8328   -1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    1.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    0.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    1.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    1.0761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -1.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  3 17  1  0  0  0  0
 11 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Name>
Norfloxacin

> <MolecularFormula>
C16H18FN3O3

> <MolecularWeight>
319.33

> <ExactMass>
319.1332

> <HeavyAtoms>
23

> <Rings>
3

> <AromaticRings>
2

> <MolecularVolume>
276.08

> <RotatableBonds>
3

> <HydrogenBondDonors>
2

> <HydrogenBondAcceptors>
6

> <SLogP>
3.31

> <SMR>
87.95

> <TPSA>
74.57

> <Fsp3Carbons>
0.38

> <Sp3Carbons>
6

> <MolecularComplexity>
72

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;94000049138a343042200150017440001800041400314000800a01c000410c0802200800080881802014818004460e800900209440000408400040400030008c400040110c2008802000004088c4800004000200580c3000500080a206006804000009200992004000019008c00200370a550006002420a0400863000c41d018

$$$$
Tibolone
  NPC     12051113412D          

 23 26  0  0  1  0            999 V2000
    0.9258   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -1.2510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5032   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -1.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.0135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5032    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    0.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8670    1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -0.0135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7104   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    1.0664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7221    1.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -0.4260    0.0000 C   0  0  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  3  0  0  0  0
 23 16  1  6  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
M  END
>  <Name>
Tibolone

> <MolecularFormula>
C21H28O2

> <MolecularWeight>
312.45

> <ExactMass>
312.2089

> <HeavyAtoms>
23

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
329.44

> <RotatableBonds>
0

> <HydrogenBondDonors>
1

> <HydrogenBondAcceptors>
2

> <SLogP>
4.17

> <SMR>
91.00

> <TPSA>
37.30

> <Fsp3Carbons>
0.76

> <Sp3Carbons>
16

> <MolecularComplexity>
42

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;000804000400800000000040001000001980010c00008000100000004402400000200044000008000000888000002040008000000088000004000000000000000000020000000200000040080040001000000000140400000000000a021000220808000000002000000000980000000000000000000408000000000000000000

$$$$
Clometerone
  NPC     12051113412D          

 29 32  0  0  0  0            999 V2000
    0.9191    0.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9191   -0.0229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7041    1.0533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2055    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -0.4367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7041   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    0.3883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9639    1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.0229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2055   -1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    2.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5024   -1.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2160   -1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -2.5063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    1.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  6  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
  2 26  1  6  0  0  0
  3 27  1  6  0  0  0
 11 28  1  6  0  0  0
  6 29  1  1  0  0  0
M  END
>  <Name>
Clometerone

> <MolecularFormula>
C22H31ClO2

> <MolecularWeight>
362.93

> <ExactMass>
362.2013

> <HeavyAtoms>
25

> <Rings>
4

> <AromaticRings>
0

> <MolecularVolume>
364.59

> <RotatableBonds>
1

> <HydrogenBondDonors>
0

> <HydrogenBondAcceptors>
2

> <SLogP>
5.47

> <SMR>
100.96

> <TPSA>
34.14

> <Fsp3Carbons>
0.82

> <Sp3Carbons>
18

> <MolecularComplexity>
38

>  <PathLengthFingerprints>
FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:MaxLength8;1024;HexadecimalString;Ascending;00080c000440800000000040120008101180210c00008000200000006400000000200054000008000080080000082000008000000009800080000000100000000000000000400200104000080000000000000000100000000020000a021000000000000000000080010000900000200080000000000400000000000020000000

$$$$
