79079
  -OEChem-05082416373D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.5823    0.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.1287    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6489   -0.2720    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6476   -0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.0613   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    0.0745   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -1.0611    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
79079

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.56
2 0.69
3 -0.37
4 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
000134E700000001

> <PUBCHEM_MMFF94_ENERGY>
1.3608

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223237346828118275
21015797 1 10086763005774147601
5460574 1 9223236247232087971

> <PUBCHEM_SHAPE_MULTIPOLES>
67.38
2.15
0.69
0.54
0.07
0
0
-0.43
0
-0.1
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
112.703

> <PUBCHEM_SHAPE_VOLUME>
46.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$