90473316
  -OEChem-10111920043D

 39 41  0     1  0  0  0  0  0999 V2000
    0.7797    0.6307   -0.1365 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7428   -0.9049    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7312   -1.3144   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.0731   -0.9251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0692    0.7243   -1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    0.8727   -0.0863 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6456   -1.1756    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    1.4301    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -0.1431    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.8516   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    1.8551    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.6718    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -2.5644   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.6798   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.8031   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -1.3582   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144   -0.3882   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    1.7538   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    0.2186   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.8918    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -2.1999    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -1.0151    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    2.3563    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    0.8755    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    0.3752    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -0.6417    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    2.8001    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    2.0653    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -1.9118    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -2.5528    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.8689    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -2.3839   -2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -3.4149   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -2.8570   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -0.3332   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    0.8704   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594    1.3835   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354    0.0816   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    1.4828    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  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>
90473316

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.28
11 0.14
15 -0.3
38 0.15
39 0.15
4 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0564836400000001

> <PUBCHEM_MMFF94_ENERGY>
80.9694

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.279

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17458071481730962297
10948715 1 17676777521339435885
12138202 97 18342750640488515252
12423570 1 17896859011560623678
12491281 212 18272939284466344233
12808571 1 18410297969088723228
13024252 1 13551464835150614144
13172582 1 18116421566489982194
13538477 17 18408038537339790008
13764800 53 18340212976225835224
14713566 1 18341345456355027516
14761567 1 18119787343265485847
14817 1 18196388115186253479
14993402 34 18187652396493061965
15076042 46 18411137991682658248
15219459 52 18189620436549684146
15490181 8 18194697959692692121
15775835 57 18041003955370639404
15881359 60 17680114466067617875
15906896 17 18336827593241805419
16945 1 18343014488977640245
19868273 325 18126565849683159652
20525323 117 18190170381473956578
20645476 183 18187373141929767846
21501502 16 17968093165778674186
22344851 262 17530971331587725780
22802520 49 17703244956980106628
23236772 104 17968664954774602080
23402539 116 17845633902799177333
23419403 2 13412172380173799361
23557571 272 17843962778917569512
23559900 14 18202286923115247492
241688 4 16826721682971441611
2748010 2 17983004845632914985
276578 36 18338806610828453353
430814 3 18186813464973521492
5084963 1 18116700820847288009
53812653 217 18267871764028069902
53812653 8 18411986823281286972
54276843 12 18048862022960741906
7364860 26 17411053942329190215

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.93
2.1
1.38
0.4
0.94
0.1
-1.18
0.1
-0.84
-0.07
0.43
0.11
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.066

> <PUBCHEM_SHAPE_VOLUME>
161.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$