20185374
  -OEChem-04232415393D

  7  7  0     0  0  0  0  0  0999 V2000
    0.8221    0.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503   -1.1304    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -1.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477    1.6892   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20185374

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.59
2 -0.22
3 0.46
4 -0.01
5 0.15
6 0.06
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
4 1 2 3 4 rings

> <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>
0134011E00000001

> <PUBCHEM_MMFF94_ENERGY>
9.3073

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18194682562081935495

> <PUBCHEM_SHAPE_MULTIPOLES>
77.34
1.1
1.02
0.6
0.01
0.03
0
0.01
0
-0.04
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
155.443

> <PUBCHEM_SHAPE_VOLUME>
47.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$