24823
  -OEChem-05042413573D

  3  2  0     0  0  0  0  0  0999 V2000
   -0.0950   -0.4943    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.1489    0.2152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.2791    0.0000 O   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
M  CHG  2   1   1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24823

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.45
2 0.09
3 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
000060F700000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856546770854853
21015797 1 18048038759255186919

> <PUBCHEM_SHAPE_MULTIPOLES>
44.13
1.31
0.62
0.49
0.12
0.03
0
-0.2
0
-0.02
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
67.447

> <PUBCHEM_SHAPE_VOLUME>
32.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$