57369175
  -OEChem-05062422013D

 38 38  0     0  0  0  0  0  0999 V2000
   -5.9213   -0.6406   -0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    1.0490   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.4721   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -0.8971   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -0.0185    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -1.8796    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -1.3388    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    2.2512    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    1.5720   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.4823    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -2.4398    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -0.1498   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    0.2924    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    1.5764    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -0.3654   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138    0.0342   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    0.3861    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    1.1560   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -1.2598   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -0.8402   -1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -2.7761   -0.6131 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -2.1938    0.9617 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.1795    2.9125    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    1.9190    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.8693    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    2.2780   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    2.0991   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    0.7586   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    1.3828    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -2.9340   -0.1876 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -2.1032    1.3461 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -3.2012    1.2902 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -1.0349   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    1.9505    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    1.4589    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    2.3909    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -1.2916   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493    0.9492    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  3  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  3  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  ISO  5  21   2  22   2  30   2  31   2  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
57369175

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.14
16 0.5
2 0.14
29 0.15
33 0.15
37 0.15
38 0.06
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
036B625700000001

> <PUBCHEM_MMFF94_ENERGY>
41.8072

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18113625560002405601
11471102 20 18407761426076232330
11806522 49 18412544275903072002
12236239 1 18131071515205571649
13167823 11 18272647957346456855
13836976 161 18407761447303474183
13862211 1 18263645061807747610
14251717 144 18335702723789165906
14252887 29 9583528632748536260
14576447 43 18341613681289168566
15477762 27 18340488876720201750
16945 1 18188227437485926056
17802600 8 18410853248336445193
17834072 33 18343016710066556623
18186145 218 18113053822809582097
18915474 69 18130499825410694623
19422 9 18201442428542199803
200 152 18342454833844234273
20279233 1 16805327678065803987
20369508 70 18202278117356117784
20559304 39 18272647926622257320
20645477 70 18412543189413840623
21267235 1 18343310240367782959
221490 88 18338523044034208875
22289505 5 17968648324846030789
2255824 54 18333455326517380170
23402655 69 18410291385230977693
23557571 272 16200157560148048353
23558518 356 17537718081413014330
23559900 14 18339921622956277513
23590187 302 18412826880266277373
23596394 208 17895464831043710591
23598291 2 18198354974148208633
2748010 2 18049458225162794482
2871803 45 18408601444522840931
29717793 49 17917709076823900813
3060560 45 18260547818628816286
312423 11 18200889408759109625
3286 77 18342737403499944572
33824 294 18334290968086541122
42630746 31 18412820309324945778
465052 167 17703790371004350711
474 4 18114185284314269509
4990 188 18130794446876038391
522135 26 18411980260755530751
5281201 14 18113335280585493981
54040823 5 16988847202597075464
58051976 378 18411421726012892783
7364860 26 18343862225638715968
9999458 23 17095241454007114294

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.31
2.15
0.98
13.89
0.25
-0.15
0.83
-2.12
-1.86
0.41
-0.24
-0.31
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.507

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$