6343
  -OEChem-05042416203D

  9  8  0     0  0  0  0  0  0999 V2000
    1.4415   -0.2624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.2622    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.2622   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -0.9984   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -0.9984    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    0.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.8269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6343

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
2 0.23
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
000018C700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.2523

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18050568439210963397
20096714 4 9439402436650349622
21015797 1 18052818340596128973

> <PUBCHEM_SHAPE_MULTIPOLES>
65.59
1.95
0.83
0.64
0.23
0.04
0
-0.37
0
-0.03
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
92.594

> <PUBCHEM_SHAPE_VOLUME>
51.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$