92326
  -OEChem-10091909213D

 40 41  0     0  0  0  0  0  0999 V2000
   -0.1056    0.2244    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    1.5841   -0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    1.2007   -0.2043 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    1.4505   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.0033   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    1.9729    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    2.3416   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.4166    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -0.8303   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    0.9424    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.7381    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -2.1519   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    0.1942   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -2.6058   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    2.4731   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -1.1192   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    0.6183    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -2.0865    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9649   -0.3491    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247   -1.7015    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    2.9157    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    1.2835    2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    2.2037    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    3.3872   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    2.0213   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    2.3086   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    1.9796   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.2271    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.4988   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716   -2.0906    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -2.8261   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -3.6340   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    2.2652   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    3.1379   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    3.0193   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -1.4524   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    1.6585    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240   -3.1400    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057   -0.0498    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -2.4547    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92326

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
12
11
14
2
5
10
15
4
3
9
7
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.69
11 -0.15
12 -0.15
13 0.12
14 -0.15
15 0.3
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.73
20 -0.15
27 0.37
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.44
40 0.15
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
3 4 6 7 hydrophobe
6 13 16 17 18 19 20 rings
6 5 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000168A600000001

> <PUBCHEM_MMFF94_ENERGY>
84.4518

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18050854608766504175
10759866 29 18263933296550668886
1100329 8 16466709664699491127
11405975 8 18411984629096292017
116883 192 18336548231061710061
117890 22 18412830200445094623
12506688 2 18271526390734340754
12596602 18 15554440842807877643
12616999 72 18189623911167839692
12633257 1 18271537390166775787
13533116 47 18273498996605267947
13583140 156 17916852608336550297
14178342 30 18056765317052317586
14251705 54 18342459205688814790
14790565 3 17761497293115439324
14866123 147 16975906749185539267
15099037 8 18411423886276051777
15196674 1 18409730690383468847
15352361 1 18339079285401720422
15422964 175 18056759823952877758
17492 89 18408324388783336451
1813 80 17458348567699600037
18186145 218 16732979855886729913
19141452 34 18412827958967687403
20281475 54 18411985775704730249
20403669 9 18410575046341221887
20600515 1 17909549459353274492
20626108 58 18114454549331811202
20645477 70 18335983150777986619
221490 88 18336272305261815106
23184049 29 18410575050371944932
23557571 272 17894903053542670677
23559900 14 18409726257449731316
3004659 81 18333733519906935727
3060560 45 12685091471580782112
314173 41 18337958887432185134
5104073 3 18341619243741095219
5309563 4 17039799932949900459
633830 44 17167861980723765721
6823239 73 17987816119880504198
7399639 24 18195512903910178464
8988823 20 17632284722991948785
9709674 26 18335424599055887755

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
9.21
2.99
1.05
7.08
0.03
0.07
4.53
0.67
-1.66
-0.49
-0.75
-0.21
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.104

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$