117549
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.1681   -1.8134   -0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.8713    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -1.2178   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.0519    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.0188   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.4630   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597    1.7419   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -0.6146   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    1.2736    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.9119   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.1598    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -0.3559    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -1.8042    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -1.8502    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -1.8317   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    0.5933   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -0.3146   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    0.3929   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.3785    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    2.3436    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    2.3528   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    1.9766    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    1.7540   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    1.3485    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    0.8651    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -0.3572   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -0.5694    1.1995 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 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
117549

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
30
42
2
36
15
22
34
41
4
35
12
39
19
33
3
11
16
43
17
37
20
38
40
6
27
7
9
14
13
21
5
25
29
18
10
31
32
28
8
24
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 0.14
22 0.15
4 -0.12
6 0.06
7 0.14
8 0.49
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
7

>  <PUBCHEM_CONFORMER_ID>
0001CB2D0000001E

>  <PUBCHEM_MMFF94_ENERGY>
3.2792

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18261394477031379012
124424 183 13118270491117674534
12716758 59 18340494365340181407
12897270 3 18343869917656033278
12932764 1 18339941332730042614
13380535 76 18410571751774050287
14325111 11 18409730677440401800
14390081 3 18410295770092042796
14614273 12 18261387815352434797
14897335 6 18335697187533915469
15775835 57 18186803547925897812
16945 1 18410586084227434805
19422 9 11383841480299710556
20201158 50 18273496771210873700
21061003 4 17131559447857972456
230 275 18041570139407820284
23402539 116 18338505426104390263
23552423 10 18121215385927475123
23557571 272 18130796688796076318
305870 269 17823132337486780770
3248919 1 17203051777029108482
369184 2 14273746182620971829
5084963 1 17530961431983299558
57812782 119 18272930531697456588
6333449 129 18413670218701545745
7364860 26 18196087733959041546

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.4
1.6
0.86
3.26
0.06
0.05
-1.01
0.19
-0.85
-0.01
0.29
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.179

>  <PUBCHEM_SHAPE_VOLUME>
134.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
