9321
  -OEChem-06042102333D

  6  5  0     0  0  0  0  0  0999 V2000
    0.7101    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -0.5396    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -0.4863   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -0.9592   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429    0.4854   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9321

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.72
2 -0.72
3 0.36
4 0.36
5 0.36
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
2

> <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>
0000246900000001

> <PUBCHEM_MMFF94_ENERGY>
0.0214

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 8574713502780882945

> <PUBCHEM_SHAPE_MULTIPOLES>
31.2
1.02
0.51
0.51
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
40.913

> <PUBCHEM_SHAPE_VOLUME>
25.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
