65542
-OEChem-03232315103D
48 51 0 1 0 0 0 0 0999 V2000
0.3900 2.3594 -0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7730 -1.0636 -1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1088 0.0005 -1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 0.6434 0.5697 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2951 -0.5726 0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8966 0.6380 -0.1987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6956 -0.6587 0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6834 -0.6393 0.7987 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5007 -1.9072 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 -1.8144 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 1.9819 0.4597 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9132 1.7497 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 0.7284 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5769 1.9149 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9739 -0.2701 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1583 1.2375 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -1.7701 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 -0.9452 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 -0.9243 2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2556 -1.4486 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 0.9319 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 -0.1713 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 0.5023 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5036 -0.3789 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 0.6931 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 -2.2700 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 -2.6782 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 -1.6851 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 -2.7639 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 2.7772 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 2.7131 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 1.8875 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 1.8330 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 2.8477 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1658 1.5755 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0781 1.5291 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 -2.7269 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 -1.9367 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 -1.8644 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 -1.0778 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7061 -0.1504 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 -1.9479 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -0.8158 2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 -0.2541 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 -1.3367 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -2.2569 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 1.9193 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 3.2309 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 48 1 0 0 0 0
2 15 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
65542
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
11 0.28
13 -0.28
14 0.14
15 0.45
16 0.06
2 -0.57
20 0.06
21 -0.14
22 0.49
3 -0.57
47 0.15
48 0.4
7 0.06
8 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
5 6 7 12 15 16 rings
6 4 5 6 7 9 10 rings
6 4 5 8 11 13 14 rings
6 8 13 17 20 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <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>
10
> <PUBCHEM_CONFORMER_ID>
0001000600000001
> <PUBCHEM_MMFF94_ENERGY>
67.4567
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17968376848885487947
104564 63 18269843012346355697
10498660 4 18260259716353959861
10759866 29 17750230314086460408
10863032 1 17967256373047521354
10967382 1 18339913917974696505
11578080 2 17389066046399949124
12011746 2 18409445886680295813
12236239 1 17967808324127819706
12553582 1 18343588425488943146
12670546 177 18335426772456968068
12788726 201 18126005962079078113
13134695 92 15769772485435380584
13140716 1 18265890263801891817
13221675 6 18410009978673115435
13224815 77 18259704497256956819
14790565 3 17838066900779952321
15163728 17 16589970643870788101
15196674 1 18412538795545881765
15210252 30 17822011999621180892
15238133 3 17968642822723879472
15536298 74 18201711894547874689
15635459 17 18341610429766589502
1601671 61 18338516335432279953
16752209 62 18269827640858603513
16945 1 18340200915952321904
17357779 13 18341041978213328437
17492 54 18334022704803428790
1813 80 13614530649562732784
18186145 218 17988920068082558187
19862831 5 18410856546760188417
200 152 16917352528078571678
20645477 70 18200586007489134085
20691752 17 17894624825371227561
20871999 31 18411142424104835902
21069387 34 14764341643615592615
21267235 1 18413395344931592903
21285901 2 18128821841358611180
21637258 2 15697723602181693182
221357 26 18272084998623642453
22182313 1 18123479538267128842
22393880 68 18339631296310426237
22907989 373 17970050172270627053
2334 1 18410285908999949873
23402539 116 17967257499093674956
23419403 2 15812369863623719743
23493267 7 18041002825514574987
23557571 272 17985536759604266346
23559900 14 17988914600294200624
2748010 2 18410564098321573129
2838139 119 16154569721523858924
296302 2 14707208824692018039
3004659 81 18264210223621684830
3060560 45 18342166795772763446
3323516 105 18342460361140122532
34934 24 18409158926893288712
350125 39 18411985728998387537
4280585 95 17264425236746154566
474 4 16950573211387165750
6786 2 11767863783317010176
7364860 26 18058442286901516256
9709674 26 18198334246683413383
> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
8.18
2.23
1.41
0.77
0.46
-0.46
-0.78
3.67
0.15
0
-0.62
-0.25
0.21
> <PUBCHEM_SHAPE_SELFOVERLAP>
940.999
> <PUBCHEM_SHAPE_VOLUME>
236.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$