66222
  -OEChem-04262401433D

  8  7  0     0  0  0  0  0  0999 V2000
    2.2182   -0.7432    0.0285 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    1.8511    0.1426 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -0.2273   -0.1073 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -0.0242   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -0.8564    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -0.0505   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -0.8043    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -1.9066    0.0172 H   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  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66222

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
3 1 2 4 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>
000102AE00000001

> <PUBCHEM_MMFF94_ENERGY>
4.6063

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.639

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9439401319985154982
16714656 1 18340488846312422366
20096714 4 18124036998914865229
23552449 1 18125437514862409784
23552449 11 18339634654589703619
24536 1 16953092316874872807
29004967 10 18412265034124901338
5460574 1 10447927265240743351
5943 1 15024645184836610332

> <PUBCHEM_SHAPE_MULTIPOLES>
120.72
3.15
1.7
0.74
0.62
1.14
0
-1.21
0.08
-0.35
-0.13
0
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
171.844

> <PUBCHEM_SHAPE_VOLUME>
94.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$