11979
  -OEChem-03112019523D

 18 19  0     0  0  0  0  0  0999 V2000
    1.6815    1.3222   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.8475    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    0.6784   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    0.1854   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.1490   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -1.6290   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -1.1794   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    0.6268    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    0.3688    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    2.2117    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -2.6917    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605   -1.9150    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    2.3235   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    0.6763    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    1.6141   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -0.0659   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.6259    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11979

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 0.04
11 0.15
12 0.15
13 0.15
14 0.27
18 0.15
2 -0.57
3 -0.15
4 0.23
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 1 2 10 cation
5 1 2 3 4 10 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00002ECB00000001

> <PUBCHEM_MMFF94_ENERGY>
16.6938

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.404

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410856564283046401
16945 1 18410573955091980807
193761 8 17690280829998854757
21040471 1 18410574032433021158
23235685 24 18411695474248336485
23402655 69 18195793095588096693
23552423 10 18188772871966836270
241688 4 17259347669782164370
2748010 2 18338800151044535935
29004967 10 15213012756666230476
369184 2 18411133662382029963
5084963 1 18201435831250880561
528886 8 18410569591521239771

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.85
1.52
0.6
0.78
0.28
0
-0.81
0
0.03
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.775

> <PUBCHEM_SHAPE_VOLUME>
108.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$