11168203
  -OEChem-07012623213D

 85 89  0     1  0  0  0  0  0999 V2000
    4.5083    1.6417    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    0.7013   -2.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -3.0582    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560   -1.7441   -1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9723    3.1107    0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -1.1517    0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8318   -0.5285    0.6840 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9618   -0.2880   -0.7822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4078   -0.0483   -0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6044   -0.6772    0.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4330   -1.6026    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925    0.1497   -0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5579    0.0043   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -1.0960    0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9078   -1.9034    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.5956    1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -0.7299    0.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6204    1.0590   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -1.3366    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    0.3409   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -2.4277   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929    1.5143    0.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7492    0.6102    0.0959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6741    0.6860    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -1.3449   -1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    0.3532   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    1.0475   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103   -0.9089    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434    1.5988    0.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7453    0.4087    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   -2.3480   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095   -0.9848    2.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.8683   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    2.7172   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6833    2.8937    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    2.8746    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    3.9311    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.8593    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    0.1550    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -2.4888    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -0.8335    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4205    0.1642   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -2.1693    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -2.7916    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.6754    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -2.5946    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    1.8681   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.3357   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -2.2016    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946   -0.4891    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -3.2532   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -2.2519   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -2.8336   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.5870    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    0.5149   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    0.4691    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    1.5748    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    0.9812    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -1.3326   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.1849   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -2.3643   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    0.7118   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.3922   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830    2.0451   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585   -1.7348    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   -0.9644   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900    1.5613   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8407    0.4639    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660    0.4442    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047   -3.2364   -0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192   -2.2157   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -2.5679   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.8746    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -0.2718    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968   -1.9885    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    2.7100   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    2.7266   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    3.6658   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2712    3.0571    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    3.7640    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7751    2.8590    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031   -3.8116   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    3.8314    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    3.8461    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    4.9184    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 36  1  0  0  0  0
  2 20  2  0  0  0  0
  3 33  1  0  0  0  0
  3 82  1  0  0  0  0
  4 33  2  0  0  0  0
  5 36  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 20  1  0  0  0  0
  9 38  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 42  1  0  0  0  0
 13 26  2  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 31  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 27  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 26  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 29  1  0  0  0  0
 22 34  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 37  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11168203

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
12 0.14
13 -0.28
17 0.06
2 -0.57
20 0.49
23 0.28
26 -0.14
3 -0.65
33 0.66
36 0.66
37 0.06
4 -0.57
5 -0.57
62 0.15
7 0.14
82 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 33 anion
6 12 14 22 28 29 30 rings
6 6 7 9 13 20 26 rings
6 6 8 9 10 11 15 rings
6 7 12 13 14 16 19 rings
6 8 10 17 18 23 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00AA69CB00000001

> <PUBCHEM_MMFF94_ENERGY>
155.3312

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.887

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 16988846034028569261
10906281 52 17096389275147857195
11456790 92 17896600583663403896
11479125 193 17627501971486056760
11578080 2 18336829792254264848
11991303 11 17060334167295934383
12128747 34 18408319960624445148
12166972 35 18335708212757396240
12236239 1 18335703823823182579
12422481 6 17385720258217273901
12596602 18 18411982460079499409
12633257 1 15791735230099777409
13224815 77 17458344143688300734
13533116 47 18409732846261976642
13782708 43 18410294692467254015
13811026 1 18343016688249023544
13911987 19 17275389832816587029
14739800 52 18409721855388146505
14840074 17 15769781260507486585
15131766 46 17843671395104017912
15183329 4 17458065958793779779
15510800 12 11459237161892255688
15840311 113 18334578997953628181
17349148 13 16081091463351363015
17844677 252 18341615897249297370
17980427 23 18261112980959452189
20511986 3 18187072958882611135
21033648 29 18114187474947953520
21130935 74 18260269642456333123
21641784 216 15697731349717256689
21792934 111 17168411689503821797
22122407 14 18201727253541239201
22149856 69 17823156609101098147
23522609 53 17025464117650795364
23559900 14 18113628884644982222
23569914 2 17688819360056333253
23569943 247 17097766873118295435
24771293 8 18040715926474379948
3383291 50 17241056508861754499
3411729 13 18337389448405749672
34797466 226 18060146461357826143
3493558 16 18342462516940210977
392239 28 18260819380552079912
394071 54 16878234150931281324
404807 14 17258505440140366643
4073 2 18187932832034907074
4093350 32 18272656736275369422
4144715 1 18410864273986616017
5104073 3 18113334215138062633
513532 50 18411149039129951758
6086070 43 18267583507714541962
77296 10 18410579487394992995

> <PUBCHEM_SHAPE_MULTIPOLES>
732.1
16.06
3.38
1.81
7.9
2.32
0.37
7.03
-3.18
-2.46
-0.83
-0.84
-0.07
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1560.247

> <PUBCHEM_SHAPE_VOLUME>
398.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
