11016523
  -OEChem-04182422443D

 14 14  0     0  0  0  0  0  0999 V2000
   -0.6224    3.0907   -0.0002 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.1003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -2.9397   -0.0002 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    1.7479   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058    0.5670    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.7472    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    1.0488    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -0.5831    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -1.3102   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -1.6117   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    0.3231    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -2.6486   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    2.6019   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  3  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11016523

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.08
11 -0.15
12 0.48
13 0.15
14 0.45
2 -0.08
3 -0.08
4 -0.53
5 -0.56
6 0.08
7 0.07
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00A8194B00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5277

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573976566810790
11206711 2 18193842539604383468
11680986 33 18196927984022147713
12423570 1 13516614091937294180
13140716 1 18410572924542741610
13380535 21 18266188403146189326
13380535 76 18341892952742213951
14911166 2 18410575041840273182
15042514 8 18409450262888778850
16945 1 18338517434980675078
193761 8 18122344846018996359
20510252 161 18127687124305993560
20588541 1 18341898437494312278
21501502 16 18265897036923411326
2334 1 18194683893674998918
23402539 116 18270387296382178879
23526114 1 18267024040852964502
23552423 10 18189335852127557406
23559900 14 18342177744488393710
2748010 2 18268428108495648814
43471831 8 17903637384650448818
5084963 1 18059289838398709712
53812653 8 18264491672258404994
54173680 148 18410294730784141562
68250623 7 18265899240289230318
7364860 26 17763746885489052596

> <PUBCHEM_SHAPE_MULTIPOLES>
271.91
4.78
3.66
0.68
2.83
0.61
0
-1.37
0
-2.06
0
0.04
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.052

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$