11086
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3257    0.3103    1.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -2.2073    0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    0.2349    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -0.9851    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.4305    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.0091   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    0.2942    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    1.4062   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.1865   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    0.3389   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    2.3875    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -1.9526   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    2.3372   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    0.1678   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    1.2653   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.3110   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -0.5283   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -2.2185    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -3.0820   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11086

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
18 0.4
19 0.4
2 -0.9
3 0.09
4 0.1
5 -0.15
6 -0.15
7 0.42
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00002B4E00000004

>  <PUBCHEM_MMFF94_ENERGY>
40.7281

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340761654229759217
12423570 1 17824815642306972849
12524768 44 17982452894937614996
12716758 59 18341338850658195006
15310529 11 16660640799482855517
16945 1 18410855464787210413
20645464 45 17988634242277654920
21040471 1 18410855425773704681
23235685 24 18408327665911428917
23552423 10 18189057482132665823
2748010 2 18050563247001437645
29004967 10 16272210803452624784
369184 2 18272639169120598233
5084963 1 18202294605666819820

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.42
1.66
0.85
0.72
0.56
0.02
-0.62
0.3
-0.5
0
0.6
-0.09
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.722

>  <PUBCHEM_SHAPE_VOLUME>
111.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
