67707
  -OEChem-04192423063D

  5  4  0     0  0  0  0  0  0999 V2000
    1.2358    1.3899   -0.5176 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.3750   -0.5174 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.7653   -0.5172 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0002    1.4571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0001    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67707

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.23
2 -0.23
3 -0.23
4 -0.34
5 1.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
4 1 2 3 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0001087B00000001

> <PUBCHEM_MMFF94_ENERGY>
0.0566

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.234

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11533062731397142159
16714656 1 17617942877543942055
20096714 4 17896308280705172917
24536 1 18193533633066990629
29004967 10 18049167670060931927
5943 1 14572933922066268186

> <PUBCHEM_SHAPE_MULTIPOLES>
113.45
1.89
1.89
1.09
0.93
0.64
0.31
-0.64
-0.47
-0.93
-0.47
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
162.555

> <PUBCHEM_SHAPE_VOLUME>
90.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$