61179
  -OEChem-04242406473D

  8  7  0     0  0  0  0  0  0999 V2000
   -2.2001   -0.1392    0.8844 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    1.7561   -0.8885 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -1.4203   -1.3257 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -0.0392    0.2744 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.0261    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -0.1835    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -1.1709    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    0.5694    1.8273 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  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61179

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.23
3 -0.23
4 -0.23
5 0.69
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
4 1 2 3 5 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>
0000EEFB00000001

> <PUBCHEM_MMFF94_ENERGY>
9.0186

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.312

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 17319527570597044749
15310529 11 18261673667275450722
16714656 1 18413384337056669438
24536 1 17098304577121333954
29004967 10 17894914052684468088
5943 1 9964197202062746557
68250623 7 17613746002963895171

> <PUBCHEM_SHAPE_MULTIPOLES>
147.25
2.79
1.63
1.46
0.81
0.31
-0.21
-0.13
1.22
-0.21
-0.99
-0.24
-0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
212.221

> <PUBCHEM_SHAPE_VOLUME>
114

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$