92369
  -OEChem-10101915353D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.3874   -0.0256    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.0155   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -0.0156    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -0.0039   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    0.0021    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    1.1967    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.2193    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    1.2054    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -1.2102    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.0117   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -1.2065   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    1.2096   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    0.0290   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -1.1957   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    1.2202   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340    0.0175    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -0.9048    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.8387    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   -0.8856   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.8540   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    2.1388    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -2.1682    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    2.1567    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -2.1546    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    0.8830    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -0.8653    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -2.1584   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    2.1532   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   -0.8533   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933    0.0356   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    0.9180   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -2.1321   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636    2.1648   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5114    0.0259    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92369

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
2
15
7
13
8
3
5
10
12
14
4
16
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.14
10 0.14
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
2 0.14
21 0.15
22 0.15
23 0.15
24 0.15
27 0.15
28 0.15
3 -0.14
32 0.15
33 0.15
34 0.15
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
6 3 5 6 7 8 9 rings
6 4 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000168D100000001

> <PUBCHEM_MMFF94_ENERGY>
37.8824

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749104513164514281
10912923 1 17676481731162654145
11128504 68 17313388945850313924
117890 112 11530750497436251527
11796584 16 15410898461750848092
12107183 9 17689430482435383945
12236239 1 17775568641210939864
12616999 72 18334857195601208082
12670543 26 18339369582889675078
12730499 353 18187372038550700746
128620 24 15719108041941882995
13167823 11 18411412921493518307
13760787 19 18411415103141777763
14123238 8 17967531272371123355
14251718 22 18261114083974846814
14251731 8 18201719544164041213
14341114 176 18341052999247174217
14528608 73 18260832635158395252
15242433 33 18410853239704254123
15788980 27 16774076280148951461
17834072 33 18408040727551564972
17834072 8 18060419101249218276
17844677 252 18343587364685242665
18186145 218 18261943111494799401
19489759 90 9007060158368058839
19784866 140 17846786174269297946
200 152 18202281407232241603
20645477 70 18339359652519650234
21267235 1 18411423942743336859
21637258 2 15554172455144553430
221357 26 18341890788210383537
2297311 6 18272094898560293245
23402539 116 17676199165338070524
23402655 69 18409164376937787992
23557571 272 18410295783082615549
23559900 14 18271517688967465353
29717793 49 17132120134569687848
300161 21 18261945289285740043
3004659 81 18335140831231603930
3545911 37 18410854356859740881
4047638 21 15719396131674430346
4214541 1 18411978053495898433
42788 4 18410572889940071928
465052 167 12607404395394368100
4990 188 18272655649411188430
5104073 3 18410287004406482667
542803 24 17530684307523649053
58051976 100 18342734156731320887
77779 3 18410852162057456753

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
13.68
1.35
0.89
0.02
0
0.17
0.11
3.11
0.58
-0.08
-0.83
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.714

> <PUBCHEM_SHAPE_VOLUME>
175.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$