5283851
-OEChem-09232115463D
69 72 0 1 0 0 0 0 0999 V2000
-1.4020 -3.2202 -0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 -2.7595 -0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 2.0908 -2.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5440 0.8785 -2.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3661 -0.3600 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 -0.9152 0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4046 -0.8410 0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2119 0.0944 1.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6866 0.5245 0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2353 0.5919 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6210 -0.0879 0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0076 -0.4807 -0.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6414 1.5116 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 1.5450 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -1.8833 -0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2537 -2.1106 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 -1.8755 -0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7060 -1.6053 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7429 2.0294 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1951 -0.3339 2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 0.0266 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 0.4333 1.2729 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5418 0.3325 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1376 2.0415 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 1.2523 -1.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1220 0.1358 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 1.9290 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 0.7183 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4791 0.3376 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1755 -1.2862 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 -0.4287 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 0.8333 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 0.4235 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 -0.6077 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7940 1.8887 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 2.2277 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0029 1.3644 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 2.5634 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 -1.6426 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 -2.6859 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 -2.7655 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 -2.2946 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 -2.1433 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 -1.8033 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 2.5037 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7362 2.6756 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1820 -0.4162 2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6741 -1.3048 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 0.3908 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2787 0.2567 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6977 -0.7454 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8531 -0.0835 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6228 0.3254 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 -0.6277 2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1225 1.1107 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8502 1.6056 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 3.0788 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1882 0.9347 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 -3.4475 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 0.5344 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2904 -0.9476 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 -2.7726 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 2.4820 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 2.1057 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 2.3738 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 2.8387 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 0.3370 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1403 1.8111 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3767 0.6384 -3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 59 1 0 0 0 0
2 17 1 0 0 0 0
2 62 1 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 29 1 0 0 0 0
4 69 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5283851
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
1
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
15 0.28
17 0.28
2 -0.68
25 0.28
28 0.06
29 0.66
3 -0.68
4 -0.65
5 -0.57
59 0.4
62 0.4
66 0.4
69 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 29 anion
5 7 8 11 16 18 rings
6 10 12 19 21 24 25 rings
6 6 7 8 9 13 14 rings
6 6 9 10 12 15 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11
> <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>
0050A00B00000003
> <PUBCHEM_MMFF94_ENERGY>
108.9489
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.218
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340757200332849177
10670039 82 18410296878716234500
11135926 11 18271252621130003846
1200032 147 18194412082776015137
12011746 2 18060132137457212545
12236239 1 17894910733233949874
12596602 18 15357698569686748784
12788726 201 16916503628478547921
12954195 1 17703242715207885312
13540713 4 17986381411613666882
13690498 29 18126570252083505286
13782708 43 15698001825731146940
13911987 19 18338514145500015245
14211702 104 12031795772971308164
14251751 18 13830122897647340484
14790565 3 18056760919491889569
14840074 17 17894351059839909541
14931854 50 18130208386410596189
15052358 14 18272371953952326796
15064981 194 18411425029560538589
15183329 4 18271813406693668878
15188451 53 11671773875783706301
15575132 122 18040157318548298060
17913733 40 14129053725592989560
18608769 82 18341321293623511011
19958102 18 18272660004835308534
20567600 247 15051733067279557804
21267235 1 18201727309475923355
21279426 13 18202281424971299304
21637258 2 14333405632363179716
21709351 56 18409447020367298628
21756936 100 17240490247108212528
22122407 14 16588319284459070420
22393880 68 18272364308673156674
23379529 103 16484131886187784983
23559900 14 17988357161348036952
23569914 152 16625467169213187932
2838139 119 17240488035374460172
350125 39 18340200895395441571
4015057 19 16773510074926604200
4058900 60 18115589231940644931
4258327 124 17821449067332210829
5364581 5 11386659558551083934
56638632 10 15286499806394487142
59755656 215 18201720613980078630
59755656 520 17988375810048641315
6608658 132 18113615655697863676
> <PUBCHEM_SHAPE_MULTIPOLES>
567.46
14.54
2.5
2.09
17.74
1.25
0.79
-4.24
10.77
-2.67
0.07
0.73
-0.9
0.62
> <PUBCHEM_SHAPE_SELFOVERLAP>
1190.501
> <PUBCHEM_SHAPE_VOLUME>
318.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$