70695457 -OEChem-03282418223D 64 69 0 1 0 0 0 0 0999 V2000 -2.0916 3.0136 0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5445 -0.8289 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6075 -3.1338 -1.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 0.7714 1.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6013 -1.4727 -0.9315 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 2.2802 0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 4.5928 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 0.0108 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4633 0.6123 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 -1.3332 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3963 -0.1779 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -2.0471 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 0.9980 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 1.4486 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 1.9609 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 -1.9632 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 1.6871 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 1.8066 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 0.4147 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1184 0.4152 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 -3.3856 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 2.0320 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 0.6400 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 1.0669 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 0.6889 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 3.2864 0.5347 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9917 -0.0383 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0084 2.5299 -1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 -3.3025 2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 1.7550 -2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -4.0149 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 0.0807 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -1.1950 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2262 -0.9568 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7559 -2.1134 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 -2.2326 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9432 0.3851 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0463 -4.2809 -1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 1.2320 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 2.5965 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -1.4343 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 2.2668 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -0.2186 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8484 -0.1711 -2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 -3.9653 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 2.6631 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 0.1804 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -0.3432 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 3.4093 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 3.5718 -2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -3.7866 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 2.1893 -3.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -5.0605 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6600 0.9941 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 -1.3124 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 -3.0980 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 5.2982 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 4.8521 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0216 0.3157 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7847 1.2521 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4683 0.5040 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8636 -4.9914 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 -4.7809 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6373 -4.0363 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 34 1 0 0 0 0 2 37 1 0 0 0 0 3 35 1 0 0 0 0 3 38 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 24 2 0 0 0 0 6 26 1 0 0 0 0 7 26 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 28 2 0 0 0 0 15 40 1 0 0 0 0 16 29 1 0 0 0 0 16 41 1 0 0 0 0 17 25 2 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 30 2 0 0 0 0 20 44 1 0 0 0 0 21 31 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 33 36 2 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 56 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > 70695457 > 1 > 3 55 21 15 57 47 24 9 45 20 43 13 52 4 56 40 54 5 42 12 6 36 48 34 44 28 7 25 11 33 51 16 29 39 53 10 41 19 38 2 50 35 17 23 8 32 22 37 46 18 26 49 31 30 1 27 14 > 55 1 -0.36 11 0.31 12 0.31 13 0.1 14 0.03 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.35 25 -0.14 26 0.8 27 0.09 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.08 36 -0.15 37 0.28 38 0.28 39 0.4 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.36 58 0.36 6 -0.7 7 -0.99 8 0.1 > 6.4 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 6 1 6 17 24 25 26 rings 6 10 12 16 21 29 31 rings 6 13 14 18 19 22 23 rings 6 27 32 33 34 35 36 rings 6 5 8 9 10 11 12 rings 6 9 11 15 20 28 30 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0436BA2100000003 > 164.9734 > 76.209 > 10533779 1 16662912490356675076 10595046 47 18334299738753020988 10622 236 18191856839159081138 11476731 38 18114474426081923029 117089 54 17416140382394933734 12144603 126 18409176506653659397 12633046 712 18267847420475709412 12661589 4 18201995547748419626 1361 4 18412539920622020442 13690498 29 18342176670113904805 13782708 43 17775275089087100433 14118638 360 18333455330939331332 14340393 91 18409445891208209449 14347332 77 18410848846279901089 15064986 266 17967827007404648441 15082195 135 18041285447933693208 15320295 44 18264210214704150252 15361156 5 18335145302239441617 15467298 65 18336540530370867787 15530120 55 18187090529156495860 15684393 108 18259984877159678815 16628084 112 18334852771600445771 17324776 126 16957017208705439018 20775438 99 18040998432649644738 21585481 104 17531801356046591045 21599406 157 17822001008472543142 21781051 124 17560810926694340028 23522609 53 18196681560206092216 2748736 6 8142089771176572755 335507 130 18333735689319146632 4197921 191 18334577940531485942 439807 62 18411418384638957107 504579 68 18259990374860274988 5470011 282 17894351085952110543 6057620 51 18335709381616755268 6700243 42 17844275971828024196 86090 222 15698013924775580196 9555976 147 18056481651606064512 9831232 110 18341322379400859009 > 744.49 27.67 4.88 1.9 28.16 2.15 -0.38 16.55 -10.97 1.26 0.24 -3.54 0.27 -7.4 > 1668.039 > 388.3 > 2 5 10 $$$$