83547
  -OEChem-04252408453D

  3  2  0     0  0  0  0  0  0999 V2000
   -0.9021    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.6240    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83547

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
2 -0.41
3 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
2

> <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>
0001465B00000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18122347053737577637
260 1 18410856564124647943

> <PUBCHEM_SHAPE_MULTIPOLES>
41.23
1.39
0.65
0.65
0.09
0
0
0
0
-0.1
0
-0.1
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
49.031

> <PUBCHEM_SHAPE_VOLUME>
36.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$