106442
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.7226    0.1874   -0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    1.3465    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.4775    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    1.4780   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.5591    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -1.8482   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    0.3774    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    1.2047   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.8229    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    0.4683   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -1.5592    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -0.9135   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    0.9622    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    2.3627    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -0.6696    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    2.1630   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    1.9041   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -2.3983    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -2.4410   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -1.7577   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -0.2071    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    1.2284    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    0.7688   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    2.2804   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -1.3632    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    0.9709   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -2.6340    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -1.4865   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106442

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
11
8
6
16
9
12
5
13
10
17
7
2
14
15
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
11 -0.15
12 -0.15
2 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.28
4 0.28
5 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 6 7 hydrophobe
6 5 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00019FCA0000000B

>  <PUBCHEM_MMFF94_ENERGY>
34.859

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18333448720704542437
11062470 55 17561080306536956569
11715629 250 7997672182985181202
12716758 59 18337951186571446433
13296908 3 18272654532482353526
13571099 22 18411980226168939142
14350558 41 18410859871291722404
15775835 57 17531242833697665715
16945 1 18409177618427501969
17834072 14 18411971460441342344
20201158 50 18411981381626067378
20279233 1 18413669123353029530
20645477 70 18337950207530146431
20653085 51 17095243635713422277
21501502 16 18337676446098382389
22802520 49 18115593789143298489
23402539 116 18341319034043374309
23552423 10 18115590486155120681
23559900 14 18341324497368024376
369184 2 13326583929904011653
57812782 119 18409442596392448919
7364860 26 18194400219654349544
9709674 26 18410013260155106666

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.81
1.78
0.83
1.23
0.31
0.01
1.37
0.33
0.22
0.05
0.16
-0.06
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
483.015

>  <PUBCHEM_SHAPE_VOLUME>
142.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
