78748
  -OEChem-12282220463D

 13 13  0     0  0  0  0  0  0999 V2000
    0.2980    1.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    1.1678   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -1.1680   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -0.9703   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    0.7624   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    0.2151    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.0002    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    2.1355   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -2.1357   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78748

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
11 0.15
12 0.15
13 0.15
2 -0.62
3 0.48
4 0.14
5 -0.15
6 0.16
7 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 1 2 3 cation
6 1 2 3 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0001339C00000001

> <PUBCHEM_MMFF94_ENERGY>
14.7195

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410860962144785374
20096714 4 18266742372338805939
21040471 1 18266740177568449573
23552423 10 18260554390050078854
29004967 10 18260276256124998753

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.44
1.35
0.59
1.09
0
0
0
0
-0.33
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.142

> <PUBCHEM_SHAPE_VOLUME>
77.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$