91753588
  -OEChem-12282220183D

 39 41  0     1  0  0  0  0  0999 V2000
    1.0003    0.3239    0.6758 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3606    0.2309   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -1.0187    0.5347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2921    0.5996   -0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4350   -0.2871    0.5094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699   -2.0954   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    2.0642    0.1754 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5069    0.4499   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    0.7512    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.5875    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    1.9711    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -2.5835    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -1.6900   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    2.8769   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -2.1805   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.7152    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -1.4476    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    0.4102   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -0.3969    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -2.9363   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -1.7944   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    2.5765    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.0917   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    1.5185   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -0.0643   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.2506    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    1.8280    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.5840    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    0.2582    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    0.6080   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    2.7619    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    2.0415    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -2.6801    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -3.5970   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    2.4451   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    2.9158   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    3.9056   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -1.6001   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -3.1949   -1.2242 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  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  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
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91753588

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
12 0.14
13 -0.28
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.09
5 0.14
6 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 5 7 10 11 rings
7 1 3 4 5 6 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
05780C7400000001

> <PUBCHEM_MMFF94_ENERGY>
39.538

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.245

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17690840060415587261
10353120 184 18122074361853423551
10967382 1 18339642230943590881
11132069 177 18341889718794870312
11206711 2 18339641273334942391
12423570 1 18117839902103727360
13140716 1 18123476239589840329
14614273 12 18337380565558592453
14648413 74 17326336528116978873
14817 1 18272662263212568268
15490181 7 18121777231699488635
15775835 57 18269560450721469328
15881359 60 17676762063957755933
16945 1 18272374165528051609
193761 8 18268144258223071667
19868273 325 18337672043503352074
20510252 161 18200592622023321146
20511035 2 17829617158024601826
20525323 117 18410007771165374818
20871998 184 18410300198493436585
21501502 16 18340762655047134674
21524375 3 18193280684756599331
22802520 49 18129402469661510686
2334 1 17978793733262577929
23388829 49 18194964264892476865
23402539 116 18127113389552723606
23419403 2 17195117890291795361
23557571 272 18128827519885825756
23559900 14 17986681368790031686
238 59 17325743908793221525
2748010 2 17904203624506302325
3060560 45 17040331537972467621
3071541 158 17758661631320418695
3071541 250 17691135154860538431
350125 39 17978800003877952305
5255222 1 18341610352451858128
7364860 26 17837210381278955946
81228 2 18339365278520015763

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.12
3.14
1.05
1.96
0.1
0.26
-0.51
-0.19
-1.78
0.58
0.3
-0.26
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.388

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$