20727
  -OEChem-12282221003D

 16 16  0     0  0  0  0  0  0999 V2000
    1.8837    0.5926   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -1.0541   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    0.2526   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    1.2966   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    0.9790    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.3884    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -0.3541    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627   -1.3242   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    2.3351    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    1.5509   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017    1.7686    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -1.0244    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    0.1022    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -1.0205   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -0.6251    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -2.3785   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20727

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.87
10 0.4
11 0.15
15 0.15
16 0.15
2 -0.62
3 0.41
4 -0.15
5 -0.15
6 0.37
7 -0.15
8 0.16
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
6 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000050F700000001

> <PUBCHEM_MMFF94_ENERGY>
26.6878

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855430358945728
16714656 1 18409731759270981005
21040471 1 18338516318215325093
23552423 10 18187929538058507342
29004967 10 16200156499396490876
369184 2 15267341812301406270
5084963 1 18412544314309916320

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.35
1.37
0.6
2.23
0.04
0
0.24
0
-0.45
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.985

> <PUBCHEM_SHAPE_VOLUME>
89.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$