6588
  -OEChem-04232418323D

  8  7  0     0  0  0  0  0  0999 V2000
   -0.7597   -1.6338   -1.0818 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    0.6780    0.6341 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -0.6783    0.6342 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    1.6339   -1.0817 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -0.4296    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    0.4299    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -1.0876    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.0877    1.3228 H   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  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6588

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.23
3 -0.23
4 -0.23
5 0.46
6 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
3 1 2 5 hydrophobe
3 3 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000019BC00000001

> <PUBCHEM_MMFF94_ENERGY>
7.117

> <PUBCHEM_FEATURE_SELFOVERLAP>
33.072

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16526726695727360744
16714656 1 18264202509274306394
18185500 45 17837198642927744022
20096714 4 18043550497083007793
21040471 1 17989218039859854051
23211744 25 15960604062648890263
24536 1 17752757206418259056
29004967 10 17603587396149582112
5084963 1 18408323289566451873
5943 1 14962025905748212919

> <PUBCHEM_SHAPE_MULTIPOLES>
147.25
2.8
1.88
1.32
0
0
0.32
0
-1.05
0
0.92
0
0
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
211.585

> <PUBCHEM_SHAPE_VOLUME>
113.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$