131751656
  -OEChem-03272311533D

 31 34  0     1  0  0  0  0  0999 V2000
   -1.5125    1.4372    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.2286    0.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4056   -0.5966   -0.7183 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5286    0.4656   -0.8400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1979    1.2814    0.5981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5346   -0.3542    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    1.7784   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.3031   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.1003    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.9927    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    0.2277   -0.5780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2530   -0.7845    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -2.0309   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.5238   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    1.8508    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.3839    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232    0.2806    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    2.2641   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    2.4906    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -1.2077   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.4228   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.9457    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -0.7113    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.6332    2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693   -2.0621    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    0.4509   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -1.7389    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.4109    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -2.7474   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -2.3512   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -2.1319   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751656

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
11 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
7 1 3 4 5 7 8 11 rings
7 2 3 4 5 6 7 9 rings
8 1 2 3 5 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
07DA5EE800000001

> <PUBCHEM_MMFF94_ENERGY>
68.2743

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.319

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18202002152721954653
13024252 1 16450893374559401426
144361 1 17842562838036953502
15557651 10 17686917415139294757
16945 1 17750802244689884096
22344851 262 18058431149935032669
23419403 2 14285469033909962721
241688 4 17690851059652863000
2748010 2 18127136272879624239
29004967 10 18343029894940818074
369184 2 17749096786454882608
5084963 1 17632021951991079342
528886 8 18201169861048079629

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
2.57
1.62
1.43
0.12
0.04
-0.05
-0.05
-0.25
-0.13
0.26
0
-0.37
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.943

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$