79057
  -OEChem-04242416453D

  4  3  0     0  0  0  0  0  0999 V2000
    1.6362    0.7726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    0.7726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79057

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.14
2 -0.14
3 -0.57
4 0.86

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 2 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>
000134D100000001

> <PUBCHEM_MMFF94_ENERGY>
0.3979

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856559640016933
16714656 1 8934462742358990409
20096714 4 8572127473223714383
21015797 1 18409724079890600194
29004967 10 9799400135648995812
5943 1 11340982052712414982

> <PUBCHEM_SHAPE_MULTIPOLES>
88.33
2.27
1.31
0.66
0
0.33
0
-1
0
0
0
0
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
129.876

> <PUBCHEM_SHAPE_VOLUME>
67.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$