6438055
  -OEChem-10111915003D

  9  8  0     0  0  0  0  0  0999 V2000
    1.9080    1.4574    0.1454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -1.4571    0.1455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271    0.0000    0.2547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -0.0001   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    0.0000    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.0002   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -0.0001   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    0.0002    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -0.0004   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438055

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.14
4 0.72
5 -0.29
6 -0.01
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00623CA700000001

> <PUBCHEM_MMFF94_ENERGY>
1.1363

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17821722819556796055
14390081 3 18130226072563746257
20096714 4 18271243949205605980
21040471 1 18122343746850311956
23552333 60 18131074826651730968
23552449 11 18334847286641982482
29004967 10 18334575715722576354
5460574 1 8935006962339673085

> <PUBCHEM_SHAPE_MULTIPOLES>
129.09
4.02
1.37
0.72
2.85
0
0.01
0
-0.35
-1.41
-0.11
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
207.107

> <PUBCHEM_SHAPE_VOLUME>
91.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$