60193622 -OEChem-04252407043D 63 67 0 1 0 0 0 0 0999 V2000 -3.9677 -1.1272 -0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 3.4831 -1.9229 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 1.8931 0.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 0.0918 -0.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -4.1617 0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 2.0347 -0.2795 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -1.4697 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -1.0461 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -0.1838 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 -2.1337 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -2.4893 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 1.3675 -0.8200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1543 1.0582 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 -3.1197 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4947 -3.5987 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 0.0822 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9637 1.1214 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -0.0721 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 1.4743 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 2.1166 -2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 1.1190 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4851 1.0753 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 1.1738 2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9869 0.5345 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -5.2034 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 -0.6892 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 2.1102 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -0.0717 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 1.3114 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8228 3.3190 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -0.7383 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 -1.9003 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 -2.6880 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 -1.3738 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -1.9658 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 -3.0087 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 1.9915 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -3.5749 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.6008 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 -3.2491 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 -4.3956 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6362 2.0498 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 3.0269 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 2.0522 -2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 1.7299 -2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 0.2157 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0682 1.9768 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8671 2.0956 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8449 0.4832 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3342 2.2175 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 0.6570 3.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8959 -0.5572 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 0.7966 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 -6.0031 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -5.6684 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -4.8122 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -1.7682 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 3.1930 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 -0.6913 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 3.9427 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 3.6100 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 3.7275 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 3.7438 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 1 0 0 0 0 2 60 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 19 27 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 60193622 > 0.8 > 1 13 21 17 15 10 18 8 23 20 24 16 22 5 11 6 12 3 9 2 4 19 14 7 > 28 1 -0.57 12 0.48 13 -0.33 14 0.27 15 0.27 17 0.06 18 0.57 19 -0.15 2 -0.68 20 0.28 25 0.27 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 4 -0.66 43 0.27 5 -0.81 57 0.15 58 0.15 59 0.15 6 0.03 60 0.4 7 0.18 8 0.3 9 -0.18 > 6.6 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 6 donor 5 17 21 22 23 24 rings 5 6 9 13 16 19 rings 6 16 19 26 27 28 29 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B5600000001 > 81.805 > 61.07 > 10382601 240 18340492162138152623 10493431 412 18340766047997276436 10674148 151 17846509106688681924 10906281 52 18270124651270295404 11115154 58 16691580176490125615 11445158 3 17386570305006558589 11578080 2 17099176399310562558 11763715 3 13768217016984774854 12166972 35 11599724025413531848 12390115 104 18200602530634497052 12422481 6 18337382725979734184 12633257 1 17531820167855478825 12788726 201 17623013808181566079 13140716 1 18410011082542994463 13540713 4 17826226299030824589 13965767 371 17983600519633377977 14178342 30 18337687415982842183 14223421 5 18117835495625485285 14363568 33 18195244413151983190 14444916 359 18410016533827320162 14739800 52 17203035284449638347 14790565 3 18339923813674941580 14910302 57 12686745085592913280 15420108 30 18131347497399574991 15775530 1 17828198792504783621 15927050 60 18341047514812106750 16112460 7 18343866607011858032 18393751 57 18336264655740620345 1979834 28 18261127252777404921 20028762 73 18124879220781008807 20642791 13 18125999618596790326 20642791 268 17413033084987575467 20739085 24 18261684726209940540 21033648 29 18129656555700158792 21120745 212 17256538941880914868 21421861 104 18126010368704376539 21756936 100 17274816995474332704 22182313 1 17969781870074157333 22224240 67 18411981399228072809 3178227 256 18338519626078842610 3411729 13 18201163148446686615 474 4 18342741805957188243 5104073 3 18266724965728062048 5171179 24 17975693888024802035 5265222 85 18335143094800305540 58807428 26 18410292527491967598 59755656 215 18264772068966164222 621550 34 18335421214421146605 633830 44 18060701680354232324 79837 15 18267306623736669579 81228 2 17617910948894129190 > 584.83 10.9 4.99 1.73 3.55 6.13 -0.02 -10.44 7.12 -5.73 0.27 1.73 -0.54 0.52 > 1265.64 > 320.4 > 2 5 10 $$$$