10485
  -OEChem-05072414283D

 14 13  0     0  0  0  0  0  0999 V2000
    1.8575   -0.0001    0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    0.1243    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    1.1930   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -1.3172   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -0.7098    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    1.0506    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    0.1294    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    2.1403   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    1.1295   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    1.2425   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -2.1798   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -1.4305   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.3716   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10485

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.23
2 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
5 1 2 3 4 5 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>
000028F500000001

> <PUBCHEM_MMFF94_ENERGY>
7.6854

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.471

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11099224051832746654
20096714 4 17462829996336581484
21015797 1 13035806229770405417
24536 1 17418372493782263424
29004967 10 17754730855639210818
5943 1 11840111918877666949

> <PUBCHEM_SHAPE_MULTIPOLES>
108.84
1.67
1.24
1.24
1.28
0.09
-0.43
0
0
-0.36
0.43
-0.36
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
175.766

> <PUBCHEM_SHAPE_VOLUME>
79.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$