11565
  -OEChem-10091910283D

 17 17  0     0  0  0  0  0  0999 V2000
    0.0000    1.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -0.3418    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    1.0429    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    1.0428   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1269   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -0.4532    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -1.2955   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -1.9912    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -1.9920   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -0.4537   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -1.2940    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    1.6436   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    1.6435    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11565

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
16 0.15
17 0.15
2 -0.14
3 -0.14
4 -0.15
5 0.14
6 0.14
7 0.16
8 0.16
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 1 2 3 4 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>
1

> <PUBCHEM_CONFORMER_ID>
00002D2D00000001

> <PUBCHEM_MMFF94_ENERGY>
18.3064

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340190939038802826
14128692 85 18411426124064529422
16714656 1 18194969530501146358
18185500 45 18410011035203492971
21040471 1 17041761461260335429
23552423 10 18188216386108149894
241688 4 18409448055180058680
2748010 2 18410851066382029332
29004967 10 18264208178520419403

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
2.94
1.64
0.61
0
0.47
0
-1.38
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.749

> <PUBCHEM_SHAPE_VOLUME>
92.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$