11148955
  -OEChem-04232408483D

 38 39  0     1  0  0  0  0  0999 V2000
    0.0786    0.2468    2.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.5170    0.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    0.4662   -0.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1266   -0.3712   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.8893   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.6867   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -2.6835   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.8794    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    0.1868    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    2.9654   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -0.1670    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    4.3571   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.3397   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -0.9897    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.0076   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -1.3217    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.8230   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.3540   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -0.2603   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726    0.4628   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -2.2528    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816   -2.0052   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -2.0071   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -1.5939    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -3.0704    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -3.5355   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    1.9894    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    2.0708   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    2.8824   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    2.8500    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    4.4923    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    5.1172   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    4.5326   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    1.0100   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -1.3903    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4009   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -1.9695    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -1.0805   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  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
  3  8  1  0  0  0  0
  3  9  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  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11148955

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
20
11
19
12
16
21
18
14
2
5
15
17
4
8
9
7
10
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.81
3 0.33
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.27
5 0.27
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 cation
5 2 4 5 6 7 rings
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AA1E9B00000001

> <PUBCHEM_MMFF94_ENERGY>
35.3667

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17244099921912388900
11833330 49 18408877425857052680
12173636 292 18122336874607531828
12202030 40 17273714082453615150
12500047 106 17980475664431414970
12553582 1 18410014364051314179
12714826 92 18060421287577456454
12788726 201 18335708195477066368
13583140 156 17628887116404271346
13955234 65 17620478343316382691
14004458 79 18340216197493810685
14178342 30 18119230789146258914
14817 1 11182753967206012473
15502722 9 17618505819160571269
15842332 3 17896607180959970938
15852999 172 17554603994350188110
15906896 17 18044674000329378497
16752209 62 18264190440648345687
16945 1 18339641131400320970
1813 80 18200047247150096591
18186145 218 15574708114519278542
200 152 18040716982872771366
20361792 2 18271240637785866463
20600515 1 18058465342312088143
20645477 70 17690832781042918911
20671657 53 18341335612179091759
20711985 344 18340765940575465497
20871999 31 18335134311027669639
21285901 2 18059861602184075413
21524375 3 17610911079730585744
22112679 90 18268172953110416809
23382010 3 16589145116063879003
23402539 116 18411412882479863494
23419403 2 17273386487690994288
23557571 272 18342164571122167944
23559900 14 18270389509002538154
23598288 3 18043819684195026249
2748010 2 18197759180590144937
298252 57 17758682148284694648
3082319 5 18040716978409116022
3091708 16 9279360822772953921
314173 41 18267027343683308871
6442390 28 17624148109192502825
6992083 37 17608925383484512472
7164475 11 18336263431964792238
7364860 26 17835519701947311605
7615 1 17895753981379939792
81228 2 18343024359034065353
84936 31 17413587594765907001

> <PUBCHEM_SHAPE_MULTIPOLES>
339
6.3
3.59
1.18
2.56
4.82
0.2
-4.9
-1.76
-3.44
-0.05
0.72
-0.07
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.081

> <PUBCHEM_SHAPE_VOLUME>
196.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$