70000576 -OEChem-04252412283D 58 61 0 0 0 0 0 0 0999 V2000 -4.5534 2.0924 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7211 -0.3583 -0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -3.8609 0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 0.9929 1.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -2.5905 0.5748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -1.3501 1.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 1.6210 -1.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -0.2027 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -1.4480 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -0.2254 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5133 0.9854 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 0.9385 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4234 -0.2886 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6788 -1.4657 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 1.4025 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -2.4795 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 0.8665 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 1.2743 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -3.7508 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 2.3467 2.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 2.2186 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 2.7548 2.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 3.0730 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 -0.9247 -1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 0.7182 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 3.8548 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2157 -0.3030 -2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 -0.6436 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 -1.1088 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0645 -5.0601 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8963 1.1317 -2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -0.2107 -2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 1.9528 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 -2.4225 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 1.6024 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 0.1447 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 -3.7504 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -4.6084 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 2.7722 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 2.5462 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 3.4893 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 3.7476 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 2.6028 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 -0.7403 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1025 -2.0060 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9218 3.1884 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 4.3325 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8862 4.6258 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4396 -0.7244 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0970 0.7811 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0736 -0.4704 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 -1.3416 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 -2.1691 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -5.0905 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -5.9336 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -5.0822 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 1.8728 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8614 -0.5508 -3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 16 2 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 25 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 14 2 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 70000576 > 1 > 1 16 4 19 3 22 6 20 8 10 7 9 5 11 2 14 21 17 15 12 18 13 > 39 1 -0.36 10 0.41 11 -0.15 12 0.08 13 0.08 14 -0.15 15 0.1 16 0.48 17 -0.15 19 0.42 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.31 28 -0.15 29 -0.15 3 -0.56 30 0.28 31 0.16 32 -0.15 33 0.15 34 0.15 35 0.4 36 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 5 -0.62 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.62 7 -0.62 9 0.31 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 acceptor 3 4 6 10 cation 3 5 6 16 cation 6 15 17 18 20 21 22 rings 6 5 6 8 9 10 16 rings 6 7 25 28 29 31 32 rings 6 8 9 11 12 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 042C1FC000000001 > 122.0141 > 55.999 > 10190108 129 18194702573316698795 10670039 82 18113899346935500149 10693767 8 17847057774847780918 107951 10 17531826756536219634 11578080 2 18043253431970943197 12124843 1 18271544009075286020 12166972 35 15626232329298386100 12202916 173 17988928864951657878 13383665 225 18114749227581854765 13617811 41 18116714221715106783 13782708 43 17846779654561658133 14347329 18 18114187440720375768 14840074 17 16805324396663772277 14931854 50 18269294412764926550 15001296 14 17702364325312581471 15082195 135 18115853136781199701 15183329 4 18333739013623723076 15324884 4 17905318886559661123 15575132 122 17313100843845002773 15721738 15 18270132219081896382 15950262 2 16299537022479413734 17349148 13 15051469227259443164 19958102 18 18411699910896669527 20775438 99 17487600039406619950 21344244 181 17702943776826090631 21458453 9 11026380410070899284 21521239 73 17775279512776866927 22122407 14 15213289812327881429 22393880 68 18343295946975058833 22899556 105 18273497849443617415 23536364 44 18131074788129530889 23559900 14 18199476643886973800 24771750 20 18192715549282386047 25025965 108 16698668307817320406 3298306 158 18341615893324069394 3729539 64 18341909458718250882 3882209 13 17479180761288083942 394071 54 10737282446035268527 4015057 19 17489316346865856048 4058900 60 17894915083566881315 45266715 3 18130499838580439450 508706 21 18337678606218668109 5265222 85 18190482595874509500 6608658 132 17603583032648231629 > 621.01 16 4.78 2.34 5.77 4.02 -1 -6.57 -15.61 0.03 1.17 -2.53 -1.02 1.93 > 1345.013 > 338.1 > 2 5 10 $$$$