85195105
  -OEChem-09042105063D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.7333   -1.2322    0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    2.5970    0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -0.3624   -1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    1.0046   -0.5408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6685   -0.8848    0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5708   -0.2141   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.5463    0.7009 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1403   -0.6471   -0.9482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3704    0.5368   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    0.4001    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -2.0504    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.1628    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -0.8565   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    1.7977   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    1.9778    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -1.5445   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.2319   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.3613   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    0.6565    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.2247    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -2.9716    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -2.2481    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -1.8571    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768   -0.6934    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.4394    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    0.9878    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.3299   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.1223   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -1.6636   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    2.9037    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -0.2487   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  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  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85195105

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
7
3
8
1
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.68
3 -0.68
30 0.4
31 0.4
5 0.28
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
3 6 12 13 hydrophobe
8 1 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0513F96100000002

> <PUBCHEM_MMFF94_ENERGY>
51.691

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16970850091093576718
12326174 3 18269821172384479053
12423570 1 17272604726391466133
13024252 1 17609542372695379390
137420 1 17410732966348445020
14128692 85 16701750465466510324
14817 1 17556009186989655508
16945 1 17894639144765604294
20511035 2 14083467328722524371
20653091 64 18200870789875258883
21922407 69 17829627062524992138
23419403 2 17688347832791143832
4369600 1 18411704274662777726
5084963 1 17839715373556856857
528886 8 17458638816819573495
68250623 7 17773324645205170797

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
2.68
1.91
1.5
0.95
0.67
0.22
-0.91
0.18
-0.65
-0.51
-0.12
-0.08
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.716

> <PUBCHEM_SHAPE_VOLUME>
143.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$