5317189
-OEChem-03252305083D
32 37 0 0 0 0 0 0 0999 V2000
-0.4843 -1.3012 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 2.2870 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5660 0.6046 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3258 -1.7913 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7676 0.0459 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6097 3.3146 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5574 0.9582 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8958 0.4867 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2372 -0.1596 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 -0.1694 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7970 -0.9140 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 1.1020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1737 1.0822 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2586 0.2176 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8896 -1.7852 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 -1.1528 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4620 -1.3245 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 2.2751 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8635 -1.1724 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 0.1116 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 -0.6724 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 -2.0587 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1010 -1.2705 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 2.1583 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7759 -2.8610 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 -2.3151 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 2.2661 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8706 -0.7368 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8686 -0.7354 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9535 -3.1393 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1600 -1.4834 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 24 2 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5317189
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.28
10 0.05
11 0.14
12 0.08
13 -0.15
14 0.08
15 -0.15
16 0.08
17 -0.15
18 0.81
2 -0.23
20 0.14
21 -0.15
22 0.56
23 -0.15
24 -0.01
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
31 0.15
32 0.15
4 -0.36
5 -0.28
6 -0.57
7 -0.09
9 0.09
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 9 11 rings
5 3 4 14 16 22 rings
5 5 19 20 23 24 rings
6 10 12 17 19 20 21 rings
6 2 7 9 10 12 18 rings
6 8 11 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>
0051224500000001
> <PUBCHEM_MMFF94_ENERGY>
57.7815
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.326
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341882027494692352
10906281 52 18267326311760499030
11524674 6 16702300152640680111
12107183 9 17689998933862324163
12166972 35 17822015311072042844
12236239 1 18060138756228591091
12516196 113 18342737424963822296
12553582 1 18337936940043898482
12788726 201 18262514776074079952
13288520 33 18410856547082026359
13402501 40 18410575080379089959
13685833 64 18408326600991758603
138480 1 14880034022538682148
13862211 1 18410854356337670327
14341114 176 18410296942902853883
14866123 147 18124881149083486049
15042514 8 18267585693768778640
15196674 1 18410574002352594725
15352361 1 18410575084874094986
15927050 60 17694501851265211796
16087824 20 18265615378113147645
17349148 13 17917715729543534655
17492 89 18050566545721736227
17857418 61 18411981364377730310
17980427 23 17274835648838994873
1813 80 17531242872627016324
19141452 34 18202561808551940039
200 152 18201718452931228643
20028762 73 18201997754713374327
21130935 74 18273496788343861507
21236236 1 18341612551950328417
21267235 1 18410581677654383470
21279426 13 18264767666730206861
21478907 32 18337671902022866320
21641784 216 17968675830022686980
21682296 61 18341620278338070087
21792934 111 18340756074898748704
221357 26 18335133202878530397
221490 88 18191030212167072731
22950370 63 18410013242811219982
2297311 6 18341902844563034534
23402539 116 18343578538637881407
23522609 53 18194434188413900804
23559900 14 18338791325345737209
25147074 1 18339099123971926032
2871803 45 18260829276705011698
3004659 81 18186521008166296582
335352 9 18410573977447824725
3421961 26 18341047523027040168
34797466 226 17060345154149512192
350125 39 18411702075565857512
4073 2 18041284382375570506
4214541 1 18410856542850375461
4463277 17 18410293609691643008
46194498 28 17386004034969707044
465052 167 18343868822761451246
5104073 3 18413109484798210825
5283173 99 18187919517778987077
59755656 215 18336266751959259494
6138700 20 18409449154776413491
8863177 126 17896896550008055355
9709674 26 18119249708355897747
> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
13.67
2.41
0.59
1.1
1.25
0
-6.83
-0.01
-0.31
0
-0.02
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
1086.652
> <PUBCHEM_SHAPE_VOLUME>
231.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$