178172
  -OEChem-08092309063D

  2  1  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 I  -3  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -0.2597   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  ISO  1   1 124
M  END
> <PUBCHEM_COMPOUND_CID>
178172

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.37
2 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
1

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0002B7FC00000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 18410856563934756871

> <PUBCHEM_SHAPE_MULTIPOLES>
32.52
0.84
0.84
0.84
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
31.039

> <PUBCHEM_SHAPE_VOLUME>
32.5

> <PUBCHEM_COORDINATE_TYPE>
10
5
2

$$$$
