12219
  -OEChem-03112019143D

 13 12  0     0  0  0  0  0  0999 V2000
   -0.5441   -0.4949    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.5057    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.1468   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    0.1360   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    1.1438   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    1.1491    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -1.0870    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -0.7690    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.7773   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.6184   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    0.7555    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -0.6367   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.7518   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12219

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 0.27
4 0.27
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
1 1 donor

> <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>
00002FBB00000001

> <PUBCHEM_MMFF94_ENERGY>
-3.6663

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223229650299471360
20096714 4 18336548308265496261
21015797 1 9293557712388645632
5460574 1 9295291642188712096

> <PUBCHEM_SHAPE_MULTIPOLES>
77.34
2.59
0.72
0.6
0.08
0.03
0
-0.06
0
-0.02
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
122.072

> <PUBCHEM_SHAPE_VOLUME>
56.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$