11417
  -OEChem-10041917503D

 17 17  0     0  0  0  0  0  0999 V2000
   -1.8496   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.6849    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.5255   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -1.3214    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.6948   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    2.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    1.1755   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    2.5069    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    1.1747    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -1.3199    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   -2.5980   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -1.3188   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -2.4027    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    1.2099   -0.0003 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  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  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>
11417

> <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>
00002C9900000001

> <PUBCHEM_MMFF94_ENERGY>
19.6585

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17905612455547299268
18185500 45 18196368336809010039
21040471 1 18338516459833201312
23552423 10 18334017202670896814
2748010 2 18409729551816033541
29004967 10 18116721896441726753

> <PUBCHEM_SHAPE_MULTIPOLES>
159.66
2.43
1.87
0.61
0.04
0.05
0
-0.03
0
0.57
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
326.865

> <PUBCHEM_SHAPE_VOLUME>
92.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$