106997
 OpenBabel05082101313D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -0.9161   -1.2025   -1.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    0.9763   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1262   -0.7705   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -0.5809   -0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6348    0.7013   -0.2274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6100    1.2971   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    1.7115    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    1.5695    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -1.1910    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    1.4724   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -1.2862    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -1.7384   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -0.9585    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.7655   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    2.3733   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    0.8133   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.3012    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    2.7746    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    2.5596    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    1.1882    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -0.8259    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -2.2768    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    1.5774   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    2.4762   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    0.8432   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.7697    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -2.3481    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -1.1979    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.8318   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.7387   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -1.3928   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -0.7622   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    0.0115    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -1.0700   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -1.6972    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  1  1  6  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106997

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
32 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 13 hydrophobe
3 3 11 12 hydrophobe
7 2 3 4 5 6 7 8 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>
1

>  <PUBCHEM_CONFORMER_ID>
0001A1F500000002

>  <PUBCHEM_MMFF94_ENERGY>
72.137

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10902708738127291644
13024252 1 14495320783942406454
137420 1 15523776915038884724
144361 1 18336845099121821860
14817 1 17541338429284007330
15557651 10 17908429399900275832
161256 15 18337684095287138215
16945 1 17972299970386360688
20511035 2 18337378371020162941
22344851 341 18261122845966593688
23419403 2 17761160632150648537
23559900 14 17831012430624862106
241688 4 18115605750331857616
2748010 2 18408881802428272677
430814 3 15730097991368724573
5084963 1 18264225766306066265
528886 8 17683260417911308621
68250623 7 17835004885486485942

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
2.63
2.16
1.41
1.03
0.2
0
-0.81
-0.19
-0.08
-0.11
-0.18
-0.08
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.974

>  <PUBCHEM_SHAPE_VOLUME>
154.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
