586292
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -0.9510   -1.5146    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    0.6976   -0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0723    0.5716    0.1687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2326   -0.7664   -0.5296 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2644    1.4545    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -0.6818    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    1.3376    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -1.0327   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.0830   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    0.3922   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.3751   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    1.2117   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    1.4383    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -1.1428   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    1.0670    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    2.5120    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -0.4338    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -1.2463    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.7475    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.9486   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -2.0513   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -0.4876   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    0.2739   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115    1.2701   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.4200   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -0.1726    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    0.2536   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  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  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  1  0  0  0
  4  8  1  0  0  0  0
  4 14  1  6  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  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>
586292

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
11 0.14
21 0.15
4 0.42
6 0.28
7 0.14
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0008F23400000003

>  <PUBCHEM_MMFF94_ENERGY>
16.7449

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.384

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18040146323384423647
12423570 1 13438834643815177743
124424 183 18260824874094468866
12932764 1 14418126352988487942
13024252 1 13045948996929759165
14128692 85 16916201391212910501
14993402 34 17775560935928873716
15219456 202 18335702809651634113
16945 1 18341058449217573444
20201158 50 18411699855157202470
21501502 16 18266745877190401023
23235685 24 18411978031604291492
23402655 69 18126268759023662309
23552423 10 18115591602857147628
25 1 18118394056402288173
2748010 2 18196373838804521532
29004967 10 18342466928018465752
369184 2 18040716973865845570
5084963 1 17632291280847736513
528886 8 18201431450516126803
63268167 104 18130504222982386800

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.45
1.43
0.9
1.3
0.12
0.03
-0.13
-0.5
0.15
0.17
-0.48
-0.05
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.251

>  <PUBCHEM_SHAPE_VOLUME>
128.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
