711366
  -OEChem-05201311243D

 38 41  0     0  0  0  0  0  0999 V2000
    2.7781    2.0444   -0.4121 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    2.6214   -0.2994 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -1.8789    0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    0.1806   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    2.1905   -0.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.4822    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -1.9018    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -2.1423   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402   -1.0136    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.3385   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    0.5246   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0365   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    1.3953   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -0.6665    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    1.5765   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -0.4595   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.6089    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -0.9189   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -1.2300    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -1.5398   -1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527   -1.6954   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    3.6296    1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -2.1299    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -2.5924   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660   -3.1023    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -2.2149   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939   -1.2366    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   -0.9567    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    0.3729   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.1432    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -0.2493    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.8019   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163   -1.3510    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -1.9022   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9251   -2.1788    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    4.2402    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    2.9963    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    4.2973    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
711366

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.18
11 -0.14
12 -0.09
13 0.17
14 0.72
15 0.65
16 0.12
17 -0.15
18 -0.15
19 -0.15
2 -0.37
20 -0.15
21 -0.15
22 0.23
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.24
5 -0.58
6 -0.18
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 22 hydrophobe
1 3 acceptor
5 1 6 11 12 13 rings
6 16 17 18 19 20 21 rings
6 4 5 12 13 14 15 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000ADAC600000001

> <PUBCHEM_MMFF94_ENERGY>
70.8328

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.582

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18267583516014378078
11045515 52 18260823843561053965
12236239 1 17988365983284812743
12553582 1 18340767151571594255
12596602 18 17131834308775477514
12633257 1 16845583045111072819
12788726 201 18270696340712076084
13134695 92 18197496436277542341
13140716 1 17977666742787392168
13544653 18 18334577970728073943
13583140 156 14907900427352692515
13862211 1 18408317813430888898
14178342 30 18266732490078227936
15042514 8 18266463096443795332
15196674 1 18336546024049542708
16945 1 18264772236596794276
17349148 13 18187363250899601370
17357779 13 18260536853555853637
17492 89 18339360760594936366
1813 80 18341909501303342741
200 152 18410006663084963383
20028762 73 18272085049742328990
20645477 70 18187641465848727062
21041028 32 18411426120070385321
21236236 1 18409729517398493616
21267235 1 18408891728868210126
21641784 216 18041858271558090668
221490 88 18334858316318504076
23175994 123 18040717017474804245
23402539 116 18411415115973737415
23557571 272 18273218564978406684
23558518 356 18188502284558160832
23559900 14 18040993002839875056
23598288 3 18130501933981167645
25147074 1 18335436646397273452
283562 15 18408319969424785315
2871803 45 18114176441240305594
312423 11 18334588927311192700
350125 39 18410296899805962016
463206 1 18267017456499866527
5104073 3 18338509721926053744
7164475 11 18410857650741357244
7970288 3 18339077202496069431
9709674 26 18336551534366489586

> <PUBCHEM_SHAPE_MULTIPOLES>
444.62
10.48
3.18
0.99
3.83
2.52
0.03
-6.38
0.48
-1.44
0.38
-1.01
-0.04
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.769

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$