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370
  -OEChem-09032121083D

18 18  0     0  0  0  0  0  0999 V2000
    3.1158   -0.0411   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    2.3803   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -2.4076   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -1.1764   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    1.0917   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.0417    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -0.0142    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    1.2075    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.2081    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    1.2354    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.1801    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    0.0708    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    2.1912   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -2.1299    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    0.8760   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    3.1216   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -2.2390   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -1.1460   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
370

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 -0.15
12 0.63
13 0.15
14 0.15
15 0.45
16 0.45
17 0.45
18 0.5
2 -0.53
3 -0.53
4 -0.65
5 -0.57
6 0.09
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
0000017200000001

> <PUBCHEM_MMFF94_ENERGY>
30.8768

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.587

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18051971721354596008
14325111 11 18338516460028510049
16945 1 18410855451559378181
17990270 104 18410011009597330035
193761 8 17473825503503695104
19973954 147 18410576176043876937
20201158 50 18408039593896548051
20645477 70 18341327877449731991
20871998 22 17982454793524611246
21040471 1 18050568748591052992
23402655 69 18268696231142028549
23552423 10 18410013251696547239
241688 4 17906173949585649520
2748010 2 18121222244747179476
5084963 1 18202004381836381145
528886 8 18411413994886858003
53812653 166 18341888580633831064
63268167 104 18338802204213028849
7364860 26 18343019986635823974

> <PUBCHEM_SHAPE_MULTIPOLES>
217.61
4.15
2.08
0.57
2.09
0.04
0
-0.07
0
-1
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.41

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0x5d6bd98>