9568654
  -OEChem-04252403593D

 43 45  0     0  0  0  0  0  0999 V2000
    1.5302   -1.7391    0.9099 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -0.6732   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809   -0.1875   -0.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -0.3552    1.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    3.1689    0.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127   -0.1210   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    1.0444   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -1.4933   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    1.4124   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -0.5426    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -1.1126   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    0.3298    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -0.2276   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.6694    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    0.4371    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -0.9183    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7853    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -0.2998    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.5717   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    0.6303   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    2.1032    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -0.1749   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    0.0905   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    0.8305   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173    1.9219   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -2.2466   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -1.6999   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    2.4148   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.4913    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.0897    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -1.5402    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -2.1595   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.0680   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944    0.3358    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    1.3644    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    0.7844   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2566   -0.6353   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -1.3392    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -2.7412    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -0.7063   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353    0.2202   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5072    1.6701   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4347    0.6261    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568654

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
14
5
20
11
29
12
2
27
17
28
16
7
15
9
24
18
26
25
21
8
3
19
10
6
23
4
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 0.37
11 0.37
12 0.27
13 0.27
14 0.18
15 -0.18
16 -0.14
17 0.02
18 0.17
19 0.44
2 -0.79
20 0.27
21 0.54
3 -0.81
4 -0.58
40 0.06
5 -0.56
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 5 acceptor
3 2 4 19 cation
5 1 15 16 17 18 rings
6 2 3 10 11 12 13 rings
7 6 7 8 9 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0092018E00000001

> <PUBCHEM_MMFF94_ENERGY>
30.3591

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676478467810357347
106641 1 10591755468635209574
10693767 8 18272367538615885222
11724838 91 8718533996355748040
11796584 16 16343986926745733870
12166972 35 17775564273772785481
12236239 1 17917994979648142923
12596602 18 12685087073618725245
12730499 353 17458348519848636170
12916748 109 15574711378672980415
13533116 47 8646777690084428812
13540713 5 17973450897895702066
14366163 111 17458064867750299518
14848160 23 13542464259015044559
15183329 4 18131635569287374117
15210252 30 17749390403557983876
15475509 35 14835847210635688862
15788980 27 17132116857467345591
17349148 13 16917354761762193967
17834072 8 18272370871414735935
18222031 100 17846780702428137552
19489759 90 15410898444703015931
19784866 140 18335424521841272602
20612939 158 18407762534193593090
20645477 70 18409167697169528266
21285901 2 18059020471256586374
21637258 2 16343710894146409342
21641784 216 17968953980652518804
22079108 93 11169919389465370494
221357 26 18335977606302528213
22224240 67 8574424309816617221
22289505 5 18334290963759892740
23402655 69 18334855038952521627
23559900 14 16271631391338113763
23622692 118 18193556671746618682
25147074 1 18263929826496675240
2871803 45 18335703823780653296
29717793 49 17704072884545261102
3004659 81 17847062181763320350
34797466 226 16081378440044276623
542803 24 17385721396383808411
59682541 52 18338222791956222735
7164475 11 18265897948157838176
960060 61 18413392055418894694
9971528 1 18201711881700039232

> <PUBCHEM_SHAPE_MULTIPOLES>
416.1
14.55
2.01
1.27
13.59
1.18
0.28
-1
5.77
-1.94
-0.25
0.32
-0.19
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.947

> <PUBCHEM_SHAPE_VOLUME>
239.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$