11201
  -OEChem-05092402333D

  8  7  0     0  0  0  0  0  0999 V2000
   -1.6140   -0.8193   -0.1250 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.8201   -0.1250 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1221    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.5173   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1466    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    2.0804    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    2.0798    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    1.4991   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11201

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.23
2 -0.23
3 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00002BC100000001

> <PUBCHEM_MMFF94_ENERGY>
0.9914

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.978

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8718828686562005403
16714656 1 18194971729413632095
20096714 4 17399230240902812901
21015797 1 9583523087834876824
29004967 10 18336829791826925442
5943 1 16087524520906260232

> <PUBCHEM_SHAPE_MULTIPOLES>
94.2
2.15
1.55
0.73
0
0.58
0
-1.1
0.15
0
0.13
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
133.041

> <PUBCHEM_SHAPE_VOLUME>
74.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$