11459769
  -OEChem-05102418533D

 35 37  0     0  0  0  0  0  0999 V2000
    5.6220    0.7581   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    0.3691    0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    1.1135    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -1.4442   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -0.2445   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    1.0196    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    0.0173   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -1.2856   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -2.8017   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.3137   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    0.1046   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    2.1735    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -3.4671    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    0.8439   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    2.0844    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -1.0936   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463    1.3981    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -1.0237   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    1.5027    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334    0.2894    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -2.2031   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -3.4452   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499   -2.7769   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    2.0393    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -1.2596   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    3.1483    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -4.4672    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -3.5774    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -2.8949    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    2.9900    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -2.0935   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847    2.3183    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -1.9089   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    2.4608    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    1.6505    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11459769

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 -0.15
12 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.14
2 -0.57
20 0.54
21 0.15
24 0.4
25 0.15
26 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.17
5 0.03
6 0.1
7 0.1
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 13 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
6 11 16 17 18 19 20 rings
6 3 4 5 6 7 8 rings
6 5 6 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11

> <PUBCHEM_CONFORMER_ID>
00AEDCB900000001

> <PUBCHEM_MMFF94_ENERGY>
67.9745

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834959672577822822
10616163 171 18341049722229682703
10693767 8 17987804003936394862
10967382 1 18411982446672286332
11471102 20 18412545401094845788
11578080 2 17242441716495543390
12107183 9 17692818086545857057
12236239 1 17704073984563355957
12592029 89 18409729560617120938
12644460 14 18336830796854573730
12730499 353 18336274495885053339
12788726 201 17274548612074464153
13009979 54 17414439385702141194
13140716 1 18267014132484595680
13533116 47 18338514145647740683
138480 1 17978792307281246678
14466204 15 18411974754977327032
14790565 3 18337397153187130540
15196674 1 18340487871328381460
15442244 35 18124316004332782129
15536298 74 18343586204911840047
15927050 60 18338233882100500202
17492 89 18340487747434472839
18681886 176 18341608282800205272
19591789 44 18268147728793711814
19784866 9 18412542106939261016
200 152 17988924492125771585
20600515 1 15936422112814429509
20645477 70 18271810068686779479
21054139 6 18270389624428890575
21267235 1 18341341049412418741
21421861 104 18043809784374387690
21524375 3 18342459300325431070
21709351 56 18411131476323096973
221490 88 18410302380210631459
23366157 5 18115029597759952438
23402539 116 18130220561914879941
23558518 356 17833261300916630982
23559900 14 18198056980648338051
239999 70 18201445761558362070
3071541 37 18335707126484072366
335352 9 18412265065102165932
33824 294 18409730642780171474
34934 24 18342173371446847327
350125 39 18410574032866259012
3545911 37 18410576193355653933
4072396 5 18337379483833378682
4073 2 18187936101269916851
4214541 1 18412826893557770385
42630746 31 18342176652690877294
4340502 62 17894354375971256875
474 4 18335424603081725621
4990 188 17918003792889509332
5104073 3 18264497196192867041
543358 83 18269843025320531985
59755656 215 18408323267732912797
6138700 20 18339366271696976926
633830 44 18270960258125893988
7364860 26 18340487759939189942
8272917 22 18411984637137522286
9709674 26 18410299103472363907
9999458 23 18408605885703667780

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
10.73
2.82
0.67
8.08
2.02
0.03
-3.75
0.13
-2.74
0.44
-0.11
0.19
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.19

> <PUBCHEM_SHAPE_VOLUME>
212.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$