14081
  -OEChem-12282220533D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.6408    0.6661   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.0693    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -0.6895   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -0.0807    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.2092   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -1.3526    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    1.6569   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -0.0603    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -2.2540   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.0774   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -2.4421    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -1.0762    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    2.6578   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    1.5209    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    1.5178   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.4549   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -1.0744    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.4571    0.8871 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  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14081

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.31
2 -0.71
3 -0.33
4 0.11
5 -0.15
6 0.18
7 0.26
8 0.18
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 5 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>
1

> <PUBCHEM_CONFORMER_ID>
0000370100000001

> <PUBCHEM_MMFF94_ENERGY>
6.2878

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340772640655985854
21040471 1 18194683657309281892
23552423 10 18260554377175791406
29004967 10 18192715772019149315
5084963 1 18201442518673287498

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.04
1.62
0.6
1.26
0.25
0
-0.14
0
-1.04
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.01

> <PUBCHEM_SHAPE_VOLUME>
94.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$