971
  -OEChem-06042102293D

  8  7  0     0  0  0  0  0  0999 V2000
    1.2736   -1.1946    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    1.1946    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    1.0924   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.0924   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.0421    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -1.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    1.1852   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
971

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.65
3 -0.57
4 -0.57
5 0.72
6 0.72
7 0.5
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 5 anion
3 2 4 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000003CB00000001

> <PUBCHEM_MMFF94_ENERGY>
7.055

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.634

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222414912204472803
16714656 1 17834123322011302564
20096714 4 18338238141726025017
21015797 1 9222964667796684801
21040471 1 18266741268521849733
24536 1 18337939143213999493
29004967 10 17973451184951849859

> <PUBCHEM_SHAPE_MULTIPOLES>
100
1.8
1.32
0.54
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
190.364

> <PUBCHEM_SHAPE_VOLUME>
60.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
