11636795
  -OEChem-04262404183D

 14 15  0     0  0  0  0  0  0999 V2000
   -0.2680   -0.6635   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380   -1.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    1.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    0.7323   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    1.1328   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.3911   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -0.0585    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.7600    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    0.7219    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    2.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -2.4714   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -0.1823    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -1.2543    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.2455    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11636795

> <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 0.06
2 -0.71
3 -0.58
4 -0.03
5 -0.15
6 -0.18
7 0.14
8 -0.14
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 1 2 4 5 7 rings
6 1 3 4 6 8 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>
00B1903B00000001

> <PUBCHEM_MMFF94_ENERGY>
17.129

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.426

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410855451564620453
18185500 45 18338233756595986378
21040471 1 18266740371068733764
23552423 10 18333171669491509398
2748010 2 18410855473039450604
29004967 10 18335144176134810832
5084963 1 18343584053111943794

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
2.96
1.52
0.59
0.18
0.01
0
-0.09
0
-0.18
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
370.748

> <PUBCHEM_SHAPE_VOLUME>
92.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$