69361731 -OEChem-04242417303D 46 48 0 0 0 0 0 0 0999 V2000 -0.7169 0.7625 1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 -1.4348 -1.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1936 2.0061 0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.1708 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -3.9424 -0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 2.3201 -2.5084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -1.8544 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -1.1618 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -3.2192 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 0.2650 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 1.1752 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 -1.8341 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -3.8914 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -3.1988 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -0.9968 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 -0.2169 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 1.3210 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 1.8807 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 2.1724 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 0.4826 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -0.1692 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 2.7320 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8924 2.8780 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 1.2771 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 1.2296 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 0.5776 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 2.0108 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 -1.3253 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -0.4751 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -4.9550 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 -3.7231 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 0.7749 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 1.7734 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 0.4636 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -0.7210 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 -4.9352 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -3.4966 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 3.2810 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 3.5446 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 1.7734 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 0.5667 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 2.9363 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 1.8076 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9768 2.4637 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0023 1.0094 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5881 2.6403 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 69361731 > 0.8 > 2 29 22 24 26 3 28 33 14 18 9 32 20 12 30 19 23 25 1 27 31 13 21 8 15 11 6 17 10 5 16 4 7 > 43 1 -0.57 10 0.4 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.15 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.9 6 -0.9 7 0.12 8 0.09 9 0.1 > 6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 11 17 18 19 22 23 rings 6 16 20 21 24 25 26 rings 6 7 8 9 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0422604300000002 > 135.09 > 55.824 > 102385 1 16249416067947816251 10290309 65 18202013161457065502 10498660 4 18272381866779232664 105312 117 18410293601181226025 10675989 125 17836368151025196641 10930396 42 17765690796467373586 11135609 127 17830434100440981661 11135609 187 18338228264272409217 11582403 64 17459178595899219169 12107183 9 18263072224892014770 12403259 415 18200893828354271142 12422481 6 17386001707260741484 12788726 201 18046639068105660154 13103583 49 14201402651167442092 13383661 66 13828988295989278533 13540713 4 18200052693327422870 13965767 371 18041564624622320174 14142880 1 18187364359138671335 14251764 30 9871453361705768405 15463212 79 18259981574435232419 15513586 35 17390537407311145796 16988056 13 16966317899795414821 19784866 34 18268995285066297657 21033648 29 18337404772252982336 21033650 10 18119273850762310982 21304303 282 18262503892812165407 21401589 2 18413395327988971009 21859007 373 17824535276080678148 22440779 20 14476670971477048663 22956985 138 16319214156773422226 23559900 14 18129111017977295070 23569914 2 17027943439696255877 27425 322 17414455900495154121 283562 15 18338516456203574131 2838139 119 18059574638144792224 4409770 3 18267858557404788531 469060 322 18044964461016248979 53917941 68 18410849962934007007 57527585 21 16630262367076018312 633830 44 17841725010788602245 6677587 24 16452011586991977495 7808743 9 18410015454972910192 9849439 229 18339646612164213089 9862522 239 17894630323261487725 9981440 41 18408891745304606322 > 523.1 12.71 4.59 1.64 15.97 3.9 0.58 -15.33 -0.98 -5.4 0 -0.18 -1.05 1.5 > 1143.93 > 282 > 2 5 10 $$$$