6553
  -OEChem-10171907053D

 11 10  0     1  0  0  0  0  0999 V2000
   -0.6210    1.7449    0.1386 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    0.0225   -0.1351 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190   -0.1510   -0.3641 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6445   -0.8148    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -0.8015    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.1578   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -0.7330    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -1.8695    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -0.7467    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -0.3142   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.8579   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6553

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 hydrophobe
3 1 3 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000199900000001

> <PUBCHEM_MMFF94_ENERGY>
4.3784

> <PUBCHEM_FEATURE_SELFOVERLAP>
16.166

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223242852891854215
16714656 1 18343867727175317470
20096714 4 17905608800577486160
21040471 1 17907575826811103128
23552449 1 18341327812523971272
24536 1 18193821657589239566
29004967 10 18339365282846813290
5460574 1 10159708992565256638
5943 1 12174180389467657401

> <PUBCHEM_SHAPE_MULTIPOLES>
114.78
2.75
1.6
0.72
1.44
0.8
0
-0.36
-0.11
-0.7
0.11
0.04
0.02
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
172.13

> <PUBCHEM_SHAPE_VOLUME>
86.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$