6594
  -OEChem-05032421093D

  6  5  0     0  0  0  0  0  0999 V2000
   -1.8548    0.9714   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -1.5156    0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    1.4363    0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -0.8244   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -0.2059   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    0.1382   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6594

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.14
2 -0.15
3 -0.15
4 -0.15
5 0.29
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
000019C200000001

> <PUBCHEM_MMFF94_ENERGY>
0.6755

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222646904831194306
16714656 1 18121787127499259014
20096714 4 18410012113419664817
21015797 1 9294198727635977506
21040471 1 18410573968066761349
24536 1 18266723843834099213

> <PUBCHEM_SHAPE_MULTIPOLES>
103.53
2.08
1.4
0.56
0.42
0.09
0
-0.31
0
-0.02
0
0.06
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
184.753

> <PUBCHEM_SHAPE_VOLUME>
67.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$