86559
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
    1.3441   -2.3837   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    1.0881    0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1195    0.9426   -0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2176    0.0365   -0.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6262    0.8975    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    2.5186   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -0.4921   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -1.3756   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    1.4553   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    0.0275   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -1.5465   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.4796    2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447   -0.6885    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    1.5575    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    0.2630   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    1.6487    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    1.0530    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.7184    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    2.6844   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    3.2699    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    2.5248   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957    0.9248   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    1.3291   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -0.3248    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.6495   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    1.0162   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -2.5644   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.6523    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -1.3206    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.5020    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -0.1577    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -1.7446    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -0.3099   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  6  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86559

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
10
3
6
9
12
2
4
5
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 -0.14
13 0.14
27 0.15
3 0.14
4 0.06
7 -0.28
8 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
6 2 3 4 7 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0001521F0000000B

>  <PUBCHEM_MMFF94_ENERGY>
52.7095

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16750739437885933681
13024252 1 16154005632897713772
144361 1 18119256296334303529
14817 1 12103276032692686630
16945 1 18268731522154686407
21040471 1 17623851635788255401
21922407 69 16009014069450831877
22344851 341 17824544071514089619
23419403 2 16102973716144507118
241688 4 18050863121185547322
2748010 2 18268150842439227935
5084963 1 17914882360729255183
528886 8 18195813083389393445
535629 181 16171139618693194836
54276843 12 17488766534927066868
68250623 7 17677320598616088538

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
2.82
2.22
1.48
0.97
0.12
-0.75
-0.22
0.31
-0.51
0.66
-0.11
0.08
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
529.276

>  <PUBCHEM_SHAPE_VOLUME>
152.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
