155213743
  -OEChem-04242409063D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.8728   -1.9360   -0.5221 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    1.0759   -1.4401 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -3.0566    0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -2.1529   -1.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    2.1482   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -1.2781    0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.5829   -0.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -0.7465    1.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.7271   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -0.6849    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    0.1968   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.2708    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.3503    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    0.2812    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265    1.1629   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.2051   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    0.4841    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    0.8004    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    1.5385    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    1.7582   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707    2.1347    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.3887    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    0.1860   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.8524    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    0.2586    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    1.8811   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    0.5223    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    1.8905    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    2.2866   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5970    2.9505    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425    1.2057    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530    2.3377    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213743

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
32
12
28
26
20
23
27
21
7
4
9
24
19
17
25
38
14
33
10
8
3
22
18
13
34
16
2
15
11
6
29
35
44
30
5
41
40
36
31
43
39
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.29
10 -0.15
11 -0.15
12 0.52
13 0.04
14 -0.15
15 -0.15
16 0.08
17 0.04
18 -0.15
19 -0.15
2 -0.08
20 -0.11
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
4 -0.65
5 -0.36
6 0.58
7 -0.71
8 -0.57
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 acceptor
3 7 8 12 cation
5 2 17 18 19 20 rings
5 6 7 8 12 13 rings
6 9 10 11 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
09405FAF00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6358

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 9222937167274186640
10498660 4 17989201534369191921
105312 117 18059575818965062158
10591671 39 18272367620504450751
11370993 144 15936953146913255544
11796584 16 9295300425433840337
11823591 26 18342448215041181301
12107183 9 18189885436480669714
12363563 72 8358251579485183363
12390115 104 18341621421004644443
12633257 1 15791739615161348145
12788726 201 18124294246193075919
12892183 10 16588581985995812931
12895836 83 18202562903668133073
12895837 130 18197219363647818724
13103583 49 12540980638496301525
13583140 156 15936953189673115454
13828863 39 17822019743225220900
13885169 86 18336554905362403240
13994607 96 18343301487756865329
14178342 30 12036267409114191334
1420 369 8358257055405059488
14251740 79 12247691448163558235
14341114 328 17530692021343038885
14848178 5 9511466610815759776
14950920 106 15574984070737508896
15163728 17 18201444636224117871
15183329 4 14045748084436929745
15188451 53 13912618169059276897
15209294 21 17894625998176744102
15338160 23 18116442612109437667
15342168 16 18340484457441220037
15880784 105 11530481121250421772
17134984 74 13254499960166640236
17349148 13 10231762218742822300
17980427 23 18040441005923438863
1798214 20 11743838062506561356
18186145 218 16128363896425358667
18785283 64 18119243961326139491
193927 3 9367347071769059136
19784866 240 9223226360686968497
200 152 11383834891413722550
20028762 73 10881404235919568136
20374829 77 9151174251290486055
20775438 99 9579518619812549917
21065199 12 16588580890684258897
21069387 34 11959733806397728658
21120745 212 17685788208224127055
21728266 224 9943538396684518790
21756936 100 18337387235906553714
23403322 49 10015864284344344501
23559900 14 18201433650357748634
23590187 135 8286199444192400776
23590187 138 18335417967388888909
23590187 32 18411980239428374299
23590187 49 18411697677761653725
270888 7 18340486677707846641
2838139 119 18342450430901856520
293599 30 18342177760581494976
3004659 81 11600002141662357209
3472631 163 18412545448545617452
392239 28 16515691069249636313
4015057 19 14548456998701068906
46194498 28 16198729445020409488
474 4 18199182893914517971
5104073 3 17967248685019203890
5718773 13 8141792864435544089
57483677 103 18187359978108401414
57724786 102 18265613186745052259
58143232 49 9943813295976881706
59682541 52 15267064679368320940
633830 44 18270113496855196935
636775 72 17903358457687318108
76465 3 8790880787452702371
7808743 9 18410854369465042081
7970288 3 8934995971165870345
960060 61 14979962471567472412

> <PUBCHEM_SHAPE_MULTIPOLES>
407.32
13.5
2.5
1.54
5.24
0.74
0.21
-13.36
-2.01
-1.83
0.11
0.07
0.1
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
855

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
