5460626
  -OEChem-05052419073D

  2  1  0     0  0  0  0  0  0999 V2000
    0.9022    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5460626

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.28
2 -0.72

> <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>
0053529200000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18122623031161424166
260 1 18410856564119373190

> <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

$$$$