68536
  -OEChem-05142411173D

 11 10  0     0  0  0  0  0  0999 V2000
   -2.9810    0.3399    0.0228 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    0.4332   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.2401    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -0.0595    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    1.0763    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -0.5500   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.6781    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    1.6931    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.6727   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -1.1846    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -1.1398   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68536

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
4
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.43
3 -0.57
4 0.66
5 0.06
6 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 3 acceptor

> <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>
00010BB800000001

> <PUBCHEM_MMFF94_ENERGY>
4.2256

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272368719610006817
20096714 4 18341050834319763372
21040471 1 18266458891797010342
29004967 10 18040721372081168281
5460574 1 9223235143805288033

> <PUBCHEM_SHAPE_MULTIPOLES>
117.68
4
1.1
0.61
2.44
0.08
0
-0.91
0.03
-0.5
0
0.1
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
197.468

> <PUBCHEM_SHAPE_VOLUME>
82.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$