3080632
-OEChem-03252317243D
80 83 0 1 0 0 0 0 0999 V2000
-7.5975 -0.4644 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 -0.0522 0.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8571 0.9374 0.6979 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8486 -0.4737 -0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1955 -0.5128 -0.8742 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3759 0.1983 0.9406 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2116 0.9198 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 -1.4656 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8324 -1.5661 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 2.2215 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 0.7611 -0.5733 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3941 1.7306 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -0.3496 0.4256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0436 -1.7687 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 0.2653 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2576 2.0486 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8519 2.0315 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5887 0.7693 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9167 -0.5677 -2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6164 -1.7621 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3985 -0.4862 1.1937 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8362 0.0074 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5900 -1.8609 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 -0.5596 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8734 -0.0593 -0.2453 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2265 -0.7766 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9930 1.4848 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0699 -2.3004 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3515 -0.4292 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5520 2.0794 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 0.6058 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0886 -0.7127 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1830 -0.2461 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5659 -1.7306 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 -2.2430 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2455 -2.5585 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 -1.5293 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 2.8676 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 2.8071 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9216 0.7646 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6804 1.9862 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 2.2293 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 0.1173 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8834 -1.8407 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4588 -2.6842 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 0.3681 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 -0.5236 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 1.2021 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2256 2.2233 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 2.9093 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3710 3.0013 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2320 1.6495 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7709 0.8671 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 0.1775 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 -1.5521 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8334 -0.3875 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8107 -1.8827 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2736 -2.6335 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6941 -0.4696 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9123 1.0910 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 -0.3822 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5671 -2.3240 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1246 -2.3733 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 -2.0887 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 -1.6506 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8850 -0.2781 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1105 -1.2571 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1921 -0.3258 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5514 -0.4534 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5940 1.8229 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9981 1.9238 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9709 -2.7504 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9233 -2.7552 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2248 -2.5737 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5640 0.6435 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1106 -0.7397 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2784 -0.9378 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6078 1.8287 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4763 3.1714 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9935 1.7246 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 67 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 68 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 69 1 0 0 0 0
27 30 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3080632
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
10
15
16
7
14
6
8
3
11
2
4
12
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.14
17 -0.29
21 0.28
3 0.14
4 0.14
51 0.15
67 0.4
7 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 23 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
5 2 3 6 10 12 rings
6 13 22 24 25 26 27 hydrophobe
6 2 3 4 7 8 9 rings
6 4 5 7 11 16 17 rings
6 5 11 14 18 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
002F01B800000001
> <PUBCHEM_MMFF94_ENERGY>
92.056
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.89
> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18272654554194619112
10299344 5 18342460348134005466
10906281 52 18271538545191406914
11007060 377 16805322227646829985
11135926 11 18130782317804265094
11315181 36 11819278845655299175
11524674 6 16200148811442280135
11578080 2 17098037357631884367
12166972 35 18259707804962582284
12236239 1 17967248685161504376
12596602 18 17385437704956170585
12788726 201 18058725780639379160
13533116 47 15213566868405489768
13782708 43 16845566509703364766
14347424 109 9583525287950240172
14856354 85 17346599699031333325
14955137 171 18060136574053311609
15021287 119 14261342578841525099
15183329 4 18334568036785255278
15352257 5 18060138734796440046
15361156 5 18262801895007439203
15461852 350 12613043798416070105
15537594 2 18060414716156401839
15849732 13 17822012016520903134
17093844 174 11959723872212070279
18608769 82 18409169943537709371
18927931 339 18409441497587826343
19611394 137 17823151166718157627
20105231 36 18412553106356690114
2026 5 16628574484828589022
21150785 3 16226048894413588314
21267235 1 18413108363764286169
21521721 280 17822294625722239088
21792961 116 18340201895199570794
23035841 295 17775002384000805594
23522609 53 18057912258010069448
23559900 14 18200863080472682248
23569943 247 17417247602993341414
24771750 20 17977108186939910452
3004659 81 18410007712022250354
335352 9 18341886382349164277
335507 130 18411418419383758830
34797466 226 18409174324788901492
350125 39 18410011061437715433
4098825 35 18187647981313913784
4169191 19 7925909301108239214
4258327 124 16516549818634061998
4325135 7 18187083953191806314
44317340 157 18272647983222158360
5104073 3 18269262478859927475
5265222 85 18339644554863971254
5381727 24 15052016767713913471
59755656 215 15985115097604807924
6371009 1 10809344433824850582
999808 66 18335989726837355283
> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
21.4
2.22
1.41
22.3
0.32
-0.4
-4.62
-1.09
0.46
-0.23
-0.42
0.13
-0.15
> <PUBCHEM_SHAPE_SELFOVERLAP>
1259.997
> <PUBCHEM_SHAPE_VOLUME>
350.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$