3562
  -OEChem-05062405263D

  8  7  0     1  0  0  0  0  0999 V2000
    1.8251   -1.4119   -0.0431 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    1.6011   -0.0491 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    0.9828    0.4379 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.0521   -1.3396 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -1.1818    0.4537 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -0.0400    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437    0.1019    0.5305 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7650    0.1033    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3562

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
2 -0.29
3 -0.34
4 -0.34
5 -0.34
6 1.02
7 0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00000DEA00000001

> <PUBCHEM_MMFF94_ENERGY>
3.7009

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17764593118721729034
20096714 4 18412267246085851840
24536 1 18338218445111331880
29004967 10 18338239237285609586
5943 1 12450939865728360966

> <PUBCHEM_SHAPE_MULTIPOLES>
130.05
2.17
1.68
0.87
0.4
0.49
-0.2
-0.46
0.06
0.7
0.05
-0.11
-0.04
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
223.496

> <PUBCHEM_SHAPE_VOLUME>
89.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$