76939
  -OEChem-04262414373D

  4  3  0     0  0  0  0  0  0999 V2000
   -1.4460    0.3350    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    0.3350    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2924    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76939

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.05
2 -0.05
3 -0.26
4 0.36

> <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>
00012C8B00000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934828325
21015797 1 18048037655416943350

> <PUBCHEM_SHAPE_MULTIPOLES>
60.5
2.17
0.81
0.62
0
0.01
0
-0.43
0
0
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
78.184

> <PUBCHEM_SHAPE_VOLUME>
50.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$