85979
 OpenBabel05082101303D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -3.3700   -1.3093   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.1744    0.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4380    0.4949    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558    0.6294   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524    1.0543    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.9760   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -0.5836    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -0.8430   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    0.3526   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -1.2068    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.7388   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    2.2458    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    1.1847   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    0.7643   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    1.3823    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    1.7069    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.0472    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    1.8237   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -0.9992    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.5245   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    0.7163   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -2.0602    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -1.2249   -0.2049 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  0  0  0  0
  2 12  1  6  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85979

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
18 0.15
19 0.15
2 0.14
20 0.06
21 0.15
22 0.15
23 0.15
3 -0.14
4 0.06
6 -0.15
7 -0.15
8 0.45
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
6 3 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00014FDB00000007

>  <PUBCHEM_MMFF94_ENERGY>
27.9828

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16845568725336738029
12897270 3 17604142722520235095
12932764 1 18336557010164799500
13380536 127 17703794703966891120
14128692 85 18408878542521695151
15775835 57 18186807949998182348
16945 1 17676783010687240408
17844478 74 15769777948475336552
20281407 28 16630528440183629165
21061003 4 14261354622346534186
21930827 45 16772687498315966425
23402655 69 17531520980322804869
23552423 10 18041835117162108275
2748010 2 17318763500494799348
29004967 10 14548732872681176772
3248919 1 17631728253859359924
5084963 1 18334857212321835940

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.48
1.4
1.25
0.55
0.15
0.38
1.49
-1.13
0.27
0.01
0.35
-0.18
-0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.792

>  <PUBCHEM_SHAPE_VOLUME>
128.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
