23235952
  -OEChem-05042413393D

  4  3  0     0  0  0  0  0  0999 V2000
   -1.5379    0.4517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -0.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.1395    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6135    0.2583    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23235952

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.01
2 -0.31
3 0.69
4 -0.37

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
01628D7000000001

> <PUBCHEM_MMFF94_ENERGY>
0.0077

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856542528531141
20096714 4 18408887351589484852
21015797 1 18118969332410415958

> <PUBCHEM_SHAPE_MULTIPOLES>
60.1
1.87
0.65
0.5
0.1
0.03
0
-0.35
0
-0.1
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
102.086

> <PUBCHEM_SHAPE_VOLUME>
40.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$