11044132
  -OEChem-09042102453D

 34 37  0     0  0  0  0  0  0999 V2000
   -4.4540    1.4265    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   -0.7213   -0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    2.5336   -0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -1.1584    0.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.2618   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.0543   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.1899   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    0.5361    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -1.0411    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    0.7823    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -0.6905   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    1.3089   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    1.1911   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -1.5156   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -1.7384   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.2762   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361    0.6232    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -2.1524    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -0.8512    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -2.0668    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    3.3841    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    1.7578    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    2.0616   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -2.3363   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -2.7023   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    1.2146   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703    1.1071   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    0.5757    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -3.1162    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -0.7813    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -2.9518    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    4.2886    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.8964    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    3.6706    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11044132

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
2
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.15
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.56
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.62
6 0.31
8 0.08
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 8 11 17 rings
6 4 6 7 9 12 13 rings
6 5 8 10 11 14 15 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00A8852400000003

> <PUBCHEM_MMFF94_ENERGY>
77.6687

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18192711134393758650
10616163 171 18269837669539330623
10906281 52 18188221978719668946
10937287 8 17104269741246168988
11405975 8 18411139168799180987
12107183 9 17979640026672055337
12236239 1 18343582932320866163
12251169 10 18411981342886946327
12553582 1 18263067835018868498
12616971 3 18272934938449908007
13140716 1 18409730702688083195
13167823 11 18412261765913381863
13533116 47 18410293657389957435
14341114 176 18412268315411194370
14739800 52 17702937175250347496
14790565 3 17758404350248979940
14849402 71 18266178508333720288
15042514 8 17832700176440478434
15196674 1 18339080492582364575
15442244 35 18411138004599344876
15527383 91 18260548909244223092
15536298 74 18340768242735984300
1601671 61 18341332210944853502
17349148 13 17847059965385901429
17492 89 18337673147548220475
17844677 252 18410863165853515329
1813 80 17240485775773003222
18186145 218 17603578655870184763
18681886 176 18202560705177789946
19141452 34 18411979152654410311
200 152 18343017792166174019
20612939 158 18260269676404094828
20645477 70 18408323302219498398
20715895 44 18054792772229739929
20832881 197 18187645743762663930
21033648 144 18336536226765086453
21033648 29 17313370241399803813
21065198 57 18409168848262539171
21267235 1 18410582785893245319
21452121 103 18269828873857407856
21641784 216 17532390677368073300
21709351 56 18412537700366171079
21859007 373 17824518830466733813
221490 88 18262524817723643090
2255824 54 18335142050722137252
23402539 116 18060412496285751917
23557571 272 15984834687664156776
23558518 356 17681836537943580490
23559900 14 18342734130850617386
2838139 119 18336820876662236133
335352 9 18410856529638380983
345986 75 18044642106408452626
350125 39 18409450262988771709
3545911 37 18413109450428123395
4073 2 17968664937573913763
4214541 1 18410855447781323615
474 4 17970349428010866316
5104073 3 18338802316209213747
543358 83 18410579491758447580
58051976 100 18410857693733039943
5895379 119 16915967109200276728
67856867 119 18342171223620255945
7364860 26 18339640144206858200
77779 3 18410013269008441095
84936 182 18055352693835370824
9709674 26 18411143562377333367
9971528 1 18412259519961652850
9981440 41 17617091847144533072

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
11.57
2.61
0.71
8.02
1.53
0.01
-1.4
-1.33
-2.88
-0.16
-0.02
0.04
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.817

> <PUBCHEM_SHAPE_VOLUME>
214.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$