6451476
  -OEChem-04192414303D

 14 14  0     0  0  0  0  0  0999 V2000
    0.0002   -1.5729   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.9783    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -0.9787    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.3171    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    0.3168    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    1.4481   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    1.4479   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.5879   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.7257    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -1.7263    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    0.5714    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.5707    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    2.4147   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    2.4143   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451476

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.6
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.05
3 -0.05
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.4
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
7 1 2 3 4 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>
0062711400000001

> <PUBCHEM_MMFF94_ENERGY>
16.8847

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410867537887415166
18185500 45 18410853269710710591
20096714 4 18266179611321897050
21040471 1 18410854330562513836

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
1.92
1.81
0.6
0
0.05
0
-0.07
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.392

> <PUBCHEM_SHAPE_VOLUME>
79

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$