132326966
  -OEChem-06192423313D

 35 36  0     1  0  0  0  0  0999 V2000
   -5.2372    1.4099    1.1016 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700   -0.4971    0.2167 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    1.2089   -1.0610 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -0.3225   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.8729   -0.1099 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.4315    0.2700   -0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -0.9045   -0.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5716   -1.9815    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -0.6044   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -1.5676    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -0.5221   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.1412   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.8302    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    0.4576   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207    0.4963   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.4749    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.1882    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    1.7425    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9276    0.5682    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    2.0950    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -1.2716   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -2.0768    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.9529   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.4299   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -1.2882   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -2.4603    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -0.8888    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    0.9554    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    0.3929   -2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -1.3377    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    1.0108   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.7172    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809    2.3920    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    3.0342    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.4752    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326966

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 0.37
11 0.1
12 -0.15
13 -0.15
14 0.62
15 -0.15
16 -0.15
17 -0.14
18 -0.14
19 1.16
2 -0.34
20 -0.3
28 0.37
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.84
6 -0.73
7 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 20 hydrophobe
1 4 acceptor
1 5 cation
1 6 donor
5 5 7 8 9 10 rings
6 11 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
07E3263600000001

> <PUBCHEM_MMFF94_ENERGY>
49.1507

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17240484745250266780
11128504 68 16487253287750159592
11132069 177 17313393305374286639
12236239 1 17561084700177542237
12403259 415 18040710334495142430
12555020 224 10015578402832019141
12633257 1 16588307232632448988
12730499 353 18411707577867532002
12895836 83 17131827716042525116
13167372 99 18059297565535758640
13288520 33 10375876281415784459
13533116 47 17968654909453155050
13631057 29 18127681854534797383
13685833 64 8935002581525934668
13955234 65 18263643961911206226
14251732 16 18340768238615272183
14350574 20 12031784773105829607
14366163 111 17203887479286675506
14528608 73 17418089936226088808
15048467 5 17989207040364355801
15183329 4 12751246895210350852
16079462 125 17895183377499528293
17980427 23 17459191953052740630
1813 80 11530754857113088658
18785283 64 17750811027972572573
20374829 77 12607402178420889102
20645477 56 17967533458683784303
20871999 31 14045752529675223082
21033648 29 17603860066253568477
21150785 3 17775556555774479309
21307412 95 11095890401213060204
21452121 103 18114457881994402106
21618674 25 18260547818528609098
21637258 2 7925639882236467404
21682296 61 8214156173913083840
22079108 93 18335419105819005342
22182313 1 16734099046665039487
22224240 67 18040432226198044954
22849339 104 14404898162933991764
23402539 116 16588024641022620895
23559900 14 17458915816594076506
23590187 198 11097856293906795201
26918003 58 13912328988483436067
270888 7 18198900513090676360
2838139 119 18060131085760405168
2916195 48 18334292067650844749
300161 21 18261106362130297719
3004659 81 15123243079004826628
33382 64 7925641007586548644
34797466 226 17846788411720367151
351380 3 11746926599691760368
3545911 37 18113622261684059734
4072396 5 16081084879103240010
4325135 7 18271803583850528431
474 4 18342739671717281176
5104073 3 17531809022489231385
542803 24 17989488489739983295
543368 44 18060697316725773753
59682541 35 18187655751632322489
59682541 52 17059795377256700380

> <PUBCHEM_SHAPE_MULTIPOLES>
373.94
14.67
1.69
1.17
3.8
0.14
-0.06
9.41
1.89
1.97
0.42
-0.45
0
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.096

> <PUBCHEM_SHAPE_VOLUME>
212.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
