9623
  -OEChem-10091907323D

  4  3  0     0  0  0  0  0  0999 V2000
    1.1582    0.6375   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    0.6380   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.2477   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0277    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9623

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.22
2 -0.22
3 -0.57
4 1.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
0000259700000001

> <PUBCHEM_MMFF94_ENERGY>
0.6256

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9290573633667886466
21015797 1 9079118885876439047
5943 1 12927280772696590490

> <PUBCHEM_SHAPE_MULTIPOLES>
61.9
1.1
1.06
0.52
0
0.33
0
-0.38
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
108.59

> <PUBCHEM_SHAPE_VOLUME>
40.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$