103659
 OpenBabel05082101313D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -2.3608    1.1021    0.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -1.1961    0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    0.4371   -0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8597    0.6740    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -1.6397   -0.2795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5992   -0.7801   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.7814    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -0.1753    0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0787   -1.5962    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    1.3747    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    1.5169   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.1805    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    1.2445   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    1.3081   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -2.6533   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -0.6013   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.1800   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -1.0420    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.9496   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    0.3544    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -1.7565    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -2.3897    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.6767    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    2.2792    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.7296    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    1.5963   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    1.0833   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    2.5305   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.7618   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    2.3116   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930    0.8208    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  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  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  1  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
 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>
103659

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
13 0.28
2 -0.57
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 10 11 hydrophobe
7 3 4 5 6 7 8 9 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>
000194EB00000006

>  <PUBCHEM_MMFF94_ENERGY>
48.4929

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12300248507502919886
12491281 212 17822867496934192556
12897270 3 17846784026564142801
12932764 1 18059297668350962927
13571099 52 18339913891877981633
13839132 238 18261118499232895199
15775835 57 18342461464677874181
16945 1 18193569869384287342
18186145 218 18194682567099959789
20511035 2 18339921627604750402
21028194 46 18270684293518318616
21040471 1 18266741462143394826
21501502 16 18408322198291427967
21947302 44 18411418380164687005
230 275 18261672584579688713
23402655 69 18271235003305914293
23419403 2 16832860346868224914
2748010 2 18409458002466734191
305870 269 18186796972051393042
3060560 45 17274818034703269197
4047638 21 18340770343207126641
5084963 1 18270409406952777314
528886 8 18260831479564116588
63268167 104 18343310236162213840
7364860 26 18198619943270389895
8030462 33 16558757763057004691
81228 2 17048232070284513994

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.5
1.79
1.11
3.83
0.11
0.01
-2.11
-0.42
-0.35
0.06
-0.5
-0.12
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.049

>  <PUBCHEM_SHAPE_VOLUME>
151.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
