6564
  -OEChem-04252421173D

 11 10  0     1  0  0  0  0  0999 V2000
   -1.2275    1.3536    0.2707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.1738    0.6005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.1547   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8671   -0.0329   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -1.3398    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -0.2709   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -0.9329   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.8210   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -1.2366    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4437    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -2.2715   -0.0139 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>
6564

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.29
2 -0.29
3 0.29
4 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
000019A400000001

> <PUBCHEM_MMFF94_ENERGY>
2.4668

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11094794153659559070
20096714 4 17842837724491815881
21040471 1 18193288398575956517
23552449 11 17402333066980066531
24536 1 18409729581991574516
5943 1 11212572933067731911

> <PUBCHEM_SHAPE_MULTIPOLES>
106.64
2.12
1.37
0.93
0.96
0.03
0.06
-0.38
-0.44
-0.77
-0.26
0.17
0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
166.005

> <PUBCHEM_SHAPE_VOLUME>
77.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$