11560224
  -OEChem-05132405193D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.6254    2.7293   -1.9309 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688    2.6408    0.1460 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    2.3534   -1.4720 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -2.1750    2.4427 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -2.0973    0.3245 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -2.6732    0.9468 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4971    1.9639 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    0.7562    2.8423 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    2.4793    1.5075 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -1.1729   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.0564   -0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -1.3504   -1.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -0.3810   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.1613   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756    0.6129   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.4011    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.1481    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -1.0152   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -1.2261   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    0.3685    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -1.5456   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    2.0952   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -1.8490    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0216    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -0.8822   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.2845    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    0.2096   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    0.4501   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -0.2221    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    0.2303    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    0.8040    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -1.6538   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -2.2083   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -1.9712   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259    0.3941    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 23  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11560224

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.34
10 -0.57
11 -0.84
12 -0.55
13 0.1
14 0.03
15 0.37
16 0.37
17 -0.15
18 0.12
19 -0.15
2 -0.34
20 -0.17
21 -0.15
22 1.02
23 1.02
24 -0.14
25 0.62
26 1.16
3 -0.34
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 acceptor
1 11 cation
1 12 donor
6 12 14 18 20 24 25 rings
6 13 14 17 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00B0652000000001

> <PUBCHEM_MMFF94_ENERGY>
79.3537

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17974868180725994701
10366900 7 18410573972478013791
11582403 64 17403957848734035097
11796584 16 18115873984700530210
12236239 1 16225771796145598367
12553582 1 13479954763886706192
12596599 1 15936684904572860162
12788726 201 17240206560318426883
13140716 1 17202764938060647614
13583140 156 18411693275457566290
14289901 80 18040442113444875270
14468879 13 18127383792177676073
14787075 74 16592548194788207908
15295992 7 18201154352021485005
15806764 133 18343309171247947940
15842332 3 16443055076297606256
16752209 62 17603862338724057187
17349148 13 16128646423679431414
18186145 218 17203609319861206500
18219364 16 17917709106308442342
19049666 15 18340771429443624747
20028762 73 14063685435470717382
20600515 1 17824815879257934065
21033648 29 18272921722382188880
21792961 116 18198921231896575886
22112679 90 16515685532946783287
22182313 1 18201430402845131376
23493267 7 18262520286516905574
23526113 38 18128257774698192886
23557571 272 18334863809702754845
23559900 14 18259987080235237078
238 59 17559369414809837869
2748010 2 18130779075372780076
350125 39 17631729512306033046
6049 1 18342178885936669048
7615 1 16298096601241556804
81228 2 18188221948528271385

> <PUBCHEM_SHAPE_MULTIPOLES>
453.77
8.23
2.73
2.3
2.94
0.96
0.74
-0.65
0.26
-1.29
0.01
-1.16
0.24
4.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
983.954

> <PUBCHEM_SHAPE_VOLUME>
249.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$