60967
  -OEChem-05072414143D

  8  7  0     0  0  0  0  0  0999 V2000
   -1.5790    1.6544    0.5115 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -1.5160    0.7417 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -0.1471   -1.9898 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -1.5942    0.1029 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    1.6042    0.0922 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -0.0040   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    0.0028    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    0.0116    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60967

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
2 -0.23
3 -0.23
4 -0.23
5 -0.23
6 0.69
7 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
3 4 5 7 hydrophobe
4 1 2 3 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000EE2700000001

> <PUBCHEM_MMFF94_ENERGY>
12.0541

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.839

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13505266032337314606
137420 1 8539944892227021495
20711978 78 18341891939250952402
22082395 3 17760936138705475066
24536 1 18265310911389433184
29004967 10 18048320238621934155
5084963 1 17984973800496739113
5943 1 10104905209926065599
68250623 7 18272368646679627487

> <PUBCHEM_SHAPE_MULTIPOLES>
173.77
2.71
2.26
1.47
0.6
0.17
-1.1
-0.02
0.59
0.19
0.57
-0.5
-0.15
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
251.207

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$