11646
  -OEChem-04252406043D

  6  5  0     0  0  0  0  0  0999 V2000
    0.0827    0.0001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3398   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -0.0001    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.4618    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    0.5644   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -1.0267   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
11646

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 0.1
2 0.27
3 -0.37

> <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>
00002D7E00000001

> <PUBCHEM_MMFF94_ENERGY>
0.6157

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151170952259802023
21015797 1 9149729488252403970

> <PUBCHEM_SHAPE_MULTIPOLES>
56.76
1.81
0.59
0.59
0.13
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
89.069

> <PUBCHEM_SHAPE_VOLUME>
41

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$