71760667 -OEChem-05102421003D 69 74 0 1 0 0 0 0 0999 V2000 -0.8534 -6.2542 1.2185 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5985 -0.2681 2.5369 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 4.0944 -1.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 -0.2879 -2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0091 2.7407 2.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -1.9229 -1.2704 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 1.2120 -1.5559 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 3.0478 0.2989 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3612 1.4879 -0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.0528 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 -1.3381 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 -0.9501 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 1.0979 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 0.4783 -2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 2.1971 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 2.4456 -0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7539 1.2654 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -3.2752 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 2.5085 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 3.6502 -1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 0.7217 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.5155 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 4.3028 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 -4.2868 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 3.0302 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0263 1.0270 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 2.2661 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 -4.8129 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -4.6976 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 1.0392 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -5.7498 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 -5.6343 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -6.1606 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 1.9466 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 -0.3100 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 4.0167 2.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 1.5052 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8641 -0.7516 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5755 0.1559 1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 -1.8448 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -1.2171 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -1.3153 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -0.5264 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 1.1728 -3.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 -0.3382 -2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 2.6165 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -3.3610 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -3.5488 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 3.4001 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 4.4928 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 -0.4551 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 5.1144 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 4.3416 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 4.3874 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 4.0003 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9397 0.4414 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 2.4784 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 4.8540 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -4.5016 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -4.2948 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -5.9540 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 -6.8898 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 3.0006 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 -1.0653 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 4.2371 3.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 4.0055 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 4.8096 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7752 2.2113 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1373 -1.8028 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 39 1 0 0 0 0 3 20 1 0 0 0 0 3 58 1 0 0 0 0 4 21 2 0 0 0 0 5 27 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 9 21 1 0 0 0 0 9 30 1 0 0 0 0 9 57 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 26 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 32 2 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 37 1 0 0 0 0 34 63 1 0 0 0 0 35 38 2 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 M END > 71760667 > 1 > 1 73 67 18 91 60 70 49 89 5 83 50 55 84 86 94 52 39 76 31 71 19 80 68 95 54 69 26 21 90 47 9 93 14 58 44 46 72 74 27 79 28 78 15 65 11 64 85 81 56 88 43 62 12 10 25 36 77 87 33 61 41 38 29 20 30 51 45 53 6 63 32 57 66 48 35 59 92 8 42 23 22 24 75 82 2 37 40 4 7 13 16 3 17 34 > 51 1 -0.19 10 0.16 11 0.21 12 0.21 13 -0.16 14 0.3 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.19 20 0.28 21 0.69 22 -0.15 23 0.26 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 0.12 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.57 5 -0.36 51 0.15 55 0.15 56 0.15 57 0.37 58 0.4 59 0.15 6 -0.69 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.66 8 0.05 9 -0.55 > 8.2 > 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 9 donor 4 6 10 11 12 rings 5 8 13 15 17 19 rings 6 17 19 22 25 26 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 37 38 39 rings 6 7 10 13 14 15 16 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0446FB1B00000001 > 121.9577 > 66.157 > 10074138 170 17907555271429680792 10190108 129 18338251366183621644 10258939 38 16444489862027083398 10290309 65 18337658742612564004 10794284 68 17179988722121347668 11070050 100 18201430393949047290 11534866 41 18270413814465235459 12218070 45 17977375358841068816 12788726 201 16468668998842120262 12977781 61 17972025943062770189 13692114 37 18194688287870109267 14040221 275 18192438682916192306 14444916 359 18412542124926303404 14910700 183 18411135882848584064 15347590 135 18121223074320439898 15475509 35 18118142298420316815 17909252 39 17973457502859707691 18393751 57 18339075020499436113 19611394 137 17905322932277324970 21796203 349 18054234219568676631 22889206 1 18268711619519154819 22956985 138 18118407241983509070 24180151 46 17917702453783955480 24893989 43 15220684165943378401 2835447 4 16809843209620024730 4616759 239 16749008210038197762 50742298 180 17103426399143830675 6376802 137 17470452833111679314 6679774 75 18261964058667305212 79837 15 18123746723302622047 9896288 288 17836640100544471186 > 750.52 12.65 9.57 2.4 20.01 18.15 -0.12 -9.61 12.87 -11.9 4.37 0.43 -0.93 3.57 > 1653.898 > 407.9 > 2 5 10 $$$$