23553108
  -OEChem-05092412473D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.3970   -0.5733   -0.1470 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4024   -0.5770    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.5671    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.5832   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    1.4558   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    0.5317    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    0.5879   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    1.4677    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -1.4110    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -0.5668   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -0.5280   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
23553108

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.42
10 0.57
11 0.4
2 -0.68
3 0.28
4 0.28
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0167645400000001

> <PUBCHEM_MMFF94_ENERGY>
0.8273

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288343648541026
21015797 1 9150910337934096705
5943 1 15158637830548660072

> <PUBCHEM_SHAPE_MULTIPOLES>
70.58
1.67
0.89
0.62
0
0.04
0
-0.37
0
0.01
0
0
0.04
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
114.949

> <PUBCHEM_SHAPE_VOLUME>
49.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$