54583241
  -OEChem-05132405383D

 36 39  0     0  0  0  0  0  0999 V2000
    1.9845    2.7151    0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -1.1091    1.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -0.4927    0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158    1.7004   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    1.1015   -0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.6504   -0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    0.5570   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -0.7994   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    0.2676   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -1.1259   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    1.5140   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -1.4365   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    0.7759   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.9597    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.0671   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297   -1.4408    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    1.4946   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -2.3306   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    2.7652   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -2.5682   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592    0.4894   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    3.4706    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -1.8020    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1784   -0.0687    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    1.8556   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -3.0394    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -2.1460    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    0.6932   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -2.7599   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    3.1245   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -3.2161   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522    4.4677    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -1.6467    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109   -0.9594    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4051    0.4856   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3788    0.5449    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  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 22  2  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54583241

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.28
10 0.31
11 0.09
12 0.09
13 -0.15
14 -0.15
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 0.63
22 -0.01
23 -0.01
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.62
6 -0.62
7 0.36
8 0.36
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 11 17 19 22 rings
5 2 12 18 20 23 rings
6 5 6 7 8 9 10 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0340DFC900000001

> <PUBCHEM_MMFF94_ENERGY>
59.3929

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338236089096083111
10411042 1 18194966236878967502
1100329 8 18409445873537509090
11405975 8 18335421274846152907
12107183 9 18053672382491235465
12166972 35 18131068186632428051
12403259 415 17967526849361976005
12403260 363 18342455894627491865
12549972 3 17823151149316878986
12616971 3 18201433675921174711
12644460 14 18336836367870047344
12730499 353 18266469869559501657
12788726 201 17489320672061596393
13140716 1 18335138712979069587
13533116 47 18413389847774153313
138480 1 18411138005332496420
13878862 14 18264185016200077733
13955234 65 18412262869698677016
14170010 4 18411979161560381696
14739800 52 17560230440031389872
15042514 8 17761206619035575170
15196674 1 18409449215491193207
15250474 111 18058717130823606583
15420108 30 18055335089286065930
15475509 35 16877933915120333387
15475509 8 17770242469515689326
15927050 60 18052819445547598878
17492 89 18339361975896835095
17844677 252 18411143494205833169
17980427 23 17986081168141860682
1813 80 18057333790682153054
18335252 98 18191592050694856571
18681886 176 18342732979873741778
18785283 64 18335420188187667932
20028762 73 18272646827691716551
20554085 129 17916014854255598664
20612939 158 18410294705346224901
20645477 70 18408602565103110343
20691752 17 17022893592820043218
20832881 197 18115590331568349746
21033648 29 17168132435062016495
21033650 10 15122971546371510475
21267235 1 18338524045241604051
21304303 172 17984990289282156008
21344244 78 18201425953111281448
21421861 104 18041264522741881184
21452121 103 18409725192587907904
21709351 56 18340478951388163909
21792934 111 18341041944624067769
21859007 373 17605813873094982165
221490 88 18336273422048472010
22182313 1 17749652039758539829
22393880 68 18199476652244364670
23366157 5 18114179783120266942
23558518 356 17970912399407897859
23559900 14 18341891883616844226
25147074 1 18199455722542092719
3004659 81 18335424538862886174
335352 9 18337953385552666631
3411729 13 18262516013573384240
350125 39 18336265652167803485
3545911 37 18336267946118033461
4073 2 18041565866073824651
495365 180 18130782416931027088
5104073 3 18335709360135988379
543358 83 18411987961864007532
5895379 119 17487636142542857984
59554788 170 18334011657915883205
59755656 215 18409173238057057412
633830 44 18261384555699402491
67856867 119 18342450486762382856
7364860 26 18411983598498903758
8272917 22 18411983598171953692
8863177 126 17896337937960995051
9709674 26 18335986479409666451
9841814 1 18187354399325575618
9971528 1 18272366417734415314
9981440 41 17906446985136597584
9999458 23 18261392226078548071

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
12.73
3.36
0.73
19.68
1.62
-0.01
-0.19
-0.22
-5.89
0.02
-0.51
-0.12
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1042.538

> <PUBCHEM_SHAPE_VOLUME>
243

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$