110655
 OpenBabel05082101313D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -2.1011   -0.3755   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480   -0.2058    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -0.2914   -1.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7356    1.5812    0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6812   -0.4876   -0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7702    0.5316    0.5206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4114    1.2327   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.2818   -0.0126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6110    1.1039    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -1.6614   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    0.4478    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -0.8367    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -0.3238    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.4330   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8749   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    2.6218    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -0.1734   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    0.1303    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    1.6931   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    1.4898   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -1.1173    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654    1.0230    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.8070    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -2.3451   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -2.2099    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    1.2173    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -1.2323    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -1.3875   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    0.4013   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699   -0.3909    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  6  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  1  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110655

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.66
14 0.06
2 -0.57
26 0.15
27 0.15
6 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 5 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0001B03F00000006

>  <PUBCHEM_MMFF94_ENERGY>
83.2726

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.276

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413388752188136710
10922049 32 12175620698192331724
11471102 22 18341896281568163050
11769659 78 18335698299898952626
12119455 92 13973963169097930884
12251169 10 17561358495821422722
124424 183 18261387837101538709
13296908 3 18261951856053410854
13571099 22 18335420175302603439
13581323 91 16415195693722755151
13705890 14 17022910072414112858
14115302 16 14996004332767229234
14252887 29 18334860506572542154
14911166 2 10737285702221443474
14943859 89 11455883663920991030
15375462 478 17418089914656248289
15501101 241 18411978070433090020
15775835 57 10879988056040827282
16945 1 18341890818396168668
17834072 14 18201995487460485261
17844478 74 18336820901756169636
200 152 17632002114381099629
20279233 1 18040715883239714019
20281407 28 18113337500682691267
20361792 2 17749113278865464268
20645477 70 18261106383299334991
20653085 51 9511160980905702366
20871998 22 18270967821647873358
21119208 17 13118278157397018611
21501925 9 18201436995466585995
231179 274 11167947930846915131
23382010 3 11747235587711575566
23557571 272 17023171696479347380
23559900 14 14923945665836822544
2748010 2 17984975991219898684
276578 36 13614522952522324556
296302 2 18187083979035547596
353137 74 8142095264001881526
4047638 21 9295287261475077030
4990 188 12757150156250142107
633830 44 9583520936172345163
7364860 26 17678187189714634636
74978 22 16588311639427104649
81228 2 17678457459153454708
83771 10 18336543833310429002

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.3
1.35
1.15
4.65
0.14
0.08
-2.23
-1.39
-0.75
0.08
0.22
0.15
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
601.08

>  <PUBCHEM_SHAPE_VOLUME>
156.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
