60190126 -OEChem-04182408013D 61 64 0 1 0 0 0 0 0999 V2000 5.3736 -0.0192 1.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 1.7954 -1.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -5.0988 -0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 2.5591 0.1571 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2163 1.9356 -0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -1.2049 0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 0.1067 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 1.7199 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 2.6570 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 0.3172 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 1.8206 -1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 2.2152 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 1.2068 0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6091 0.1361 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 2.5433 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 1.7195 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -0.9860 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 -1.9125 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 0.9952 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 3.6098 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 -1.4885 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 1.6079 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -3.2962 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -2.8690 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 0.9817 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -3.7589 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1146 -0.1891 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6693 -1.1450 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -5.9589 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 2.4178 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 3.6916 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 0.8315 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 2.3463 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 3.3137 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 1.9236 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 1.1150 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 3.5959 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 2.5308 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 0.6494 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 2.2301 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -1.6187 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 0.7000 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 1.8834 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 3.4890 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 4.5969 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 3.6371 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -0.8211 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -3.9361 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -3.2408 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 1.8147 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 0.4387 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -0.1537 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5649 0.7337 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 -0.6956 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9408 -0.8232 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 -0.9613 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 -1.7868 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -1.7060 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -6.9867 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 -5.7947 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 -5.8811 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 52 1 0 0 0 0 2 22 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 60190126 > 0.8 > 1 29 26 58 79 19 65 11 46 84 51 70 30 72 14 74 62 86 22 57 37 36 49 4 69 78 75 85 71 48 76 33 10 56 24 40 38 55 18 64 67 80 59 7 44 3 15 27 50 6 13 12 42 28 31 17 68 21 16 39 45 54 52 2 41 47 32 60 82 73 34 53 77 23 25 81 35 43 61 8 9 20 5 83 63 66 > 31 1 -0.68 10 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 -0.15 19 0.28 2 -0.57 20 0.27 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.33 26 0.08 27 0.27 28 0.27 29 0.28 3 -0.36 4 -0.81 41 0.27 47 0.15 48 0.15 49 0.15 5 -0.66 52 0.4 6 0.03 7 -0.81 8 0.18 9 0.27 > 6.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 6 10 14 17 18 rings 6 17 18 21 23 24 26 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966DAE00000001 > 88.2394 > 61.068 > 10074138 170 17979322534289914042 10411042 1 17330831323425467543 1100329 8 18341327907308657576 11115154 58 16693829747600672351 11227688 84 17691957177014837302 11513181 2 18058742427695638143 11578080 2 17556853943371255208 11719270 70 18410852170695124041 12035758 1 18341039732583593186 12293681 25 17680744482262824083 12422481 6 18335131003407044553 12553582 1 16972525738002924191 12839892 36 18409439276367112937 12969540 37 18192439567062230447 13140716 1 18411984671454874083 13583140 156 17024282198802235396 138480 1 17978792302927679078 14341114 328 17917440860253607337 14787075 74 17987796444524713105 14790565 3 18267028430135818517 14863182 85 18336846228819605253 14866123 147 18339348773668014002 15475509 84 17468769931960442307 16728300 4 17606654969525699770 17138139 8 17556828598721099701 19319366 153 18272367586065512951 19591789 44 18267305322915103006 1979834 28 18263667150760611073 20028762 73 18272086123499425127 20775438 99 10812473825245450073 20775530 9 17831310406643968483 21133410 38 18201452415228276379 21197605 99 18264502856865395563 22956985 138 18047195150617618698 23559900 14 18193271884606311201 25222932 49 17313955263469617683 3380486 145 17473005911810790130 350125 39 18410293649101073468 392239 28 18059851779230288161 4340502 62 18201442505746726841 4403749 210 18264190552054537288 465052 167 17894634764057698864 563151 248 17632567250225078526 6438718 38 17701539747299392303 6442390 28 18411705425792939630 653340 110 17621594338490719976 9709674 26 17903916661226084389 9777508 108 17837768189967185264 > 559.27 9.22 6.24 1.23 8.65 11.16 0.13 -5.6 4.83 -3 -1.22 0.49 -0.67 0.28 > 1193.717 > 310.6 > 2 5 10 $$$$