9895
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.3639    1.3153   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -0.9324    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -1.8645    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -1.4287   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.5429    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -0.0186   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    0.9610    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.2835   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -1.2341    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    2.3946    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    1.5480    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -1.8700    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -2.9016    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -2.1204   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -1.4659   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566   -0.0531    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    0.3410   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -2.3679   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464   -0.9499   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.8478   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -0.9290    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -2.3071    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.7203    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    2.5962    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    2.5776   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    3.1361   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    2.5285    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9895

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
1
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
11 0.5
2 0.14
27 0.06
5 -0.12
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_CONFORMER_ID>
000026A700000001

>  <PUBCHEM_MMFF94_ENERGY>
21.7967

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15684154309301518767
12524768 44 18341621450932297935
13024252 1 17028800336814333316
13380536 305 17908153083432690093
161256 15 18268169633158303565
16945 1 18264764539962308064
18185500 45 18193829568897860835
193761 8 18411137987551208041
21040471 1 17691404109954554363
23552423 10 18261107512701335594
23559900 14 17695916523599570382
241688 4 17332531168153738475
2748010 2 16753528289285315693
5084963 1 17844529903252232747
528886 8 17985837161705446951
66348 1 18051689138017769265
68250623 7 18408885144298113162

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.75
2.46
0.94
0.52
0.42
0.02
0.47
-0.05
0.25
0.1
-0.51
-0.24
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.285

>  <PUBCHEM_SHAPE_VOLUME>
129.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
