31301
  -OEChem-10091907313D

  8  7  0     0  0  0  0  0  0999 V2000
   -2.1087   -0.9707   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    0.9707    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    1.1397    1.0904 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    1.1400   -1.0902 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -1.1396   -1.0904 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -1.1400    1.0901 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    0.3428    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31301

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
2 -0.23
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 0.91
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 2 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00007A4500000001

> <PUBCHEM_MMFF94_ENERGY>
1.7275

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17914898866325470886
24536 1 17915169122673498472
29004967 10 17916596473613651235
5084963 1 18335138726196066220
5943 1 9507257448386714853

> <PUBCHEM_SHAPE_MULTIPOLES>
147.43
2.65
1.34
1.03
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
258.085

> <PUBCHEM_SHAPE_VOLUME>
100.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$