5798
  -OEChem-05241319273D

 15 16  0     0  0  0  0  0  0999 V2000
    1.5466    1.1309   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.0902    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.7166   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -1.4256   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.6524    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0161    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    2.0898   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    2.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -2.5106   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    0.0792    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    1.1552    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5798

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 1 2 8 cation
5 1 2 3 4 8 rings
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000016A600000001

> <PUBCHEM_MMFF94_ENERGY>
14.039

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.404

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410573985162007143
18185500 45 18194681690298610967
21040471 1 18338517430527374272
23552423 10 18260832609146004622
2748010 2 18410855503220253223
29004967 10 18261960759488928083
369184 2 18410849962585860283
5084963 1 18272367538303765043

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
2.95
1.52
0.6
0.35
0
0
-0.01
0
-0.25
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.656

> <PUBCHEM_SHAPE_VOLUME>
96.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$