22219640
  -OEChem-04192413403D

 34 36  0     0  0  0  0  0  0999 V2000
    0.9128    2.1070    0.7849 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.1233   -0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -0.8814   -0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0787   -0.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    1.9217    0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -1.1942   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    1.0560   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -1.7951   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.3899    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.5714    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    0.7244    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    0.2439   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.9310    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    0.9743   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -1.3754    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -1.7409    1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    0.5298   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069   -0.6449   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -1.0906   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -1.8862   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937    1.9689    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    1.3624   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -2.0347    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -2.7350   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    1.0599    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    0.2270    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025   -1.3038   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.8908   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -2.2894    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.2686    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -1.1115    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -2.4957    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    1.0978   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9221   -0.9912   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22219640

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
19
21
12
17
16
9
18
22
2
20
8
4
7
15
3
6
13
5
11
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.18
10 0.46
11 0.46
12 0.05
13 -0.14
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
2 -0.82
27 0.36
28 0.15
29 0.15
3 -0.9
33 0.15
34 0.15
4 -0.57
5 -0.51
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
01530B7800000001

> <PUBCHEM_MMFF94_ENERGY>
41.1496

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.755

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18202005430430835354
10447042 23 18342450431434346822
107951 10 16660365870469302235
10835480 77 18410002256443970596
11315181 36 18410578379504479192
11543360 7 17385735732852709012
11796584 16 18113332016078273346
12236239 1 16343704361216289253
12363563 72 18201167580525921156
12596602 18 15769770286428156338
12892183 10 12967135990634640468
13134695 92 17989200490634688353
13544592 145 18334571374096241409
13544653 18 18272092690567281980
14115302 16 18040442117438934974
14252887 29 17346607361305444428
14289901 80 14045750334740998622
14341114 328 13758069718698479866
14386348 63 18411420630622087602
14573314 32 18259982665029741415
15163728 17 15504034707680622247
15196674 1 18412265016976576702
15352361 1 18413390929847442462
15375358 24 18409448098346009146
15788980 27 17458346342447513256
15880784 105 17060618893505091878
15961568 22 17095806654587411580
17834072 14 18410575076268394606
17870717 6 18260838072434232063
1813 80 17060352832870912788
18186145 218 18186792583185660029
18222031 100 17203889669356356804
193927 3 18130238060096908102
19489759 90 18040149608712378796
19862831 5 17967816032992521370
200 152 17989203741834604265
20279233 1 18335707151979536866
20281475 54 18342183275356549761
20325693 3 17385442124994229095
20374829 77 18407754837617531787
20645476 183 16370721565382190067
20645477 70 18271807900181891222
20671657 53 18343025509964305961
20871999 31 18260546693194377925
21029758 11 18343300366311829193
21250096 35 18343863307759373914
21267235 1 18272660030425607926
21637258 2 16988268894373659623
221490 88 18264494064291347459
2215653 11 18411689994381627181
23175994 123 18341615927699541045
23402539 116 18341611477833750181
23403322 49 18411419501288327311
23557571 272 17967244299989807348
23559900 14 18335418002154926120
26918003 58 18408319982552351498
2871803 45 18409730630217003438
3004659 81 18187081733295185386
314194 84 18060415832831970606
4214541 1 18335138665755352901
4921388 177 16732994158101666691
5104073 3 18059010563231206346
5283173 99 18262512589740975749
542803 24 14779266406135181654
633830 44 14418139542906920078
90316 7 13901920994341022203
9709674 26 18189618422283998883

> <PUBCHEM_SHAPE_MULTIPOLES>
354.36
10.83
1.93
0.99
3.92
0.1
0.1
-3.38
-2.38
0.46
0.45
-0.58
-0.07
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.056

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$