9829526 -OEChem-09272321083D 65 70 0 0 0 0 0 0 0999 V2000 -8.9336 -0.4877 -2.4059 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 1.2529 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 2.2160 -0.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 0.1251 0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 0.4050 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 0.9899 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 0.3901 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 2.3348 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 1.7583 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -0.9236 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 -0.7805 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 3.4926 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 0.6366 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 3.3384 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 -2.1584 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7080 -1.8567 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 2.3010 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7418 -3.2561 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1363 -3.1061 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 2.1179 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 1.0791 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -0.2975 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 1.3238 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -0.8827 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -1.1187 2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 -2.2535 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3850 -0.0298 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 -2.4917 2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -3.0482 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 0.8282 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2605 -1.0395 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8909 0.6733 -2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4637 -1.1945 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7789 -0.3380 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9905 1.1425 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 0.2899 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -0.3618 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 0.1134 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 3.0926 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 2.6584 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 1.6085 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 2.4874 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 3.8317 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 4.2740 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5985 1.1281 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 0.7551 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 3.1264 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 4.3088 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -2.2776 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7859 -1.7380 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 1.3296 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 2.6105 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -4.2343 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7746 -3.9692 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.8412 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 3.0741 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9353 2.2571 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 -0.7018 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 -2.7593 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -3.1308 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -4.1204 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 1.6115 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1444 -1.6422 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1346 1.3361 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1696 -1.9620 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 18 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 57 1 0 0 0 0 24 26 2 0 0 0 0 25 28 1 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 59 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 M END > 9829526 > 1 > 3 82 155 150 154 22 71 9 95 167 140 15 107 118 88 132 166 78 41 64 92 27 63 116 72 168 14 97 2 172 28 70 89 131 45 66 147 98 119 44 99 68 120 100 34 56 144 32 141 165 46 86 30 1 53 122 112 13 47 39 143 109 69 94 159 8 42 174 162 175 113 75 54 145 59 25 173 36 161 158 17 76 85 51 21 170 176 91 7 148 104 105 130 134 74 138 137 19 96 106 58 43 163 149 20 115 124 77 123 55 49 61 23 83 87 65 35 84 26 48 93 114 169 121 90 127 125 133 24 16 129 31 62 12 136 40 139 52 38 5 67 126 103 4 164 18 6 81 11 111 128 33 151 101 57 10 157 152 80 29 142 117 50 146 60 160 156 79 102 73 110 108 135 153 37 177 171 > 42 1 -0.19 10 -0.14 11 -0.14 12 0.27 13 0.42 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.56 20 0.18 21 -0.18 23 -0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.02 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 4 0.33 49 0.15 5 0.42 50 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 8 0.27 9 0.27 > 7.4 > 9 1 2 acceptor 1 3 cation 1 4 cation 5 2 5 10 11 13 rings 5 4 21 22 23 24 rings 6 10 11 15 16 18 19 rings 6 22 24 25 26 28 29 rings 6 27 30 31 32 33 34 rings 6 3 5 6 7 8 9 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0095FC9600000003 > 95.1993 > 45.857 > 10 15 10231759993849581617 10391435 84 18336263548509281720 10674148 151 15502371240902770196 11146346 178 17704073959621923125 11146851 88 18412548721268459878 11204353 107 17835816557755979116 11410812 94 17096081382418081860 117089 54 18199199399606257862 1200032 147 13912321270359121248 12124843 1 18114188561786182518 12202916 173 18412824673012381118 12838863 1 18202278083091539766 13150687 139 18113611292992077423 13560911 43 16559028302983845800 14068700 675 17203610380343972649 14931854 50 18187081732662020762 15052358 14 18187361047808556793 15131766 46 11746934326237445685 15183329 4 17748819722615845809 15320295 40 18201993305289908540 15347590 135 12391514178392953102 15351339 4 18042118774457115834 15406563 190 11383558815612706542 15519825 34 14620782821682827277 15530120 55 16952839390657088526 15927050 60 17833551193760976681 15968369 26 18049437342863854376 16993427 108 17703784803983105185 17627616 140 17823702949978863722 19301676 85 18337395950132330410 19315092 285 17203327784813022016 19958102 18 18260551108320557233 21307412 95 18335143107025648739 21315764 119 17967533505923195429 21458453 9 10735877304882447005 23559900 14 18337955704629499296 23569943 247 18131633396714923891 23572383 38 18409737287606002408 23576562 1 17313670485557638805 24983565 74 17251461990866603938 2747138 104 12247680495358474303 32027 91 18411141376286335984 3729539 64 18333728001496316499 4015057 19 18341056310735850017 406291 66 17989485199510224502 42767 28 18187367635993035858 437795 70 17385438808984805765 437815 12 18409168800960253516 4403749 210 17333079236526619176 4874694 18 18336541737809838224 50009960 94 13397190255152875917 5718773 13 18201999902354634276 5874358 3 16199566088235050733 6636798 310 17417526896585081834 96874 4 17846490444116706477 9689198 14 11458426803935228973 > 676.6 25.01 3.88 2 4.26 0.06 0.03 -13.66 17.78 -4.72 -0.81 3.46 -0.49 2.25 > 1498.585 > 366.3 > 2 5 10 $$$$