53301193 -OEChem-04262400403D 48 52 0 0 0 0 0 0 0999 V2000 -2.0072 0.6300 1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 -1.4477 0.6635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 0.2589 0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 1.9994 -0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 2.3232 -0.3027 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -2.1261 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -2.2925 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -3.5669 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -3.5098 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -4.3314 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -0.1837 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 0.9029 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 1.6038 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5296 -0.4214 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 0.9169 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 0.2566 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 1.6948 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 1.2187 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -1.8714 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 1.1117 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 0.7478 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 2.4756 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 1.2818 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 0.5383 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 1.0776 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6672 0.7129 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -1.6309 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -2.5156 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -1.4203 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -3.6803 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -3.9638 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -4.0886 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -3.1960 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -5.3440 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 -4.4279 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -2.0323 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 -0.1768 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 1.4828 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -2.4952 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -2.2449 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -2.0252 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 2.8612 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6981 1.8555 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 3.3172 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6893 1.5652 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 0.2551 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7345 1.2057 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5782 0.5614 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 53301193 > 0.8 > 1 13 5 7 11 10 9 8 6 2 12 3 4 > 28 1 -0.28 11 -0.07 12 0.23 13 0.31 14 -0.17 15 0.14 16 -0.14 17 0.37 18 -0.15 19 0.14 2 -0.85 21 0.14 22 0.06 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.33 36 0.4 37 0.15 38 0.15 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.58 6 0.37 > 4 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 5 acceptor 4 3 4 5 13 cation 5 1 15 18 20 21 rings 5 3 4 11 12 13 rings 5 6 7 8 9 10 rings 6 20 21 23 24 25 26 rings 6 3 5 13 14 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 032D4FC900000001 > 62.3969 > 50.982 > 10090160 65 18341891853536028017 10411042 1 17545316376323053802 11421498 54 17774726346980297681 11488393 25 18194969530406960987 12156800 1 17976291193337605775 12236239 1 17918274238427484049 12592029 89 18339077077877895875 12597179 24 18202293532362956942 12788726 201 17981871249129496966 13140716 1 18412259545230595787 133893 2 17983592809607860723 13540713 5 18045206392550421912 13583140 156 16371827669368150340 13911987 19 18410854378108374053 14790565 3 18410855490293543053 17138139 8 17628601393604633151 17980427 23 16732989760345163213 20028762 73 18272642416201010879 20197701 30 18410570699675679539 204376 136 18411419514162510793 20645477 70 18263358110019155997 20739085 24 18191322497719385720 20771845 140 17131538441590321719 21033648 29 18337655490716386976 21033650 10 16915132614488039304 21054139 6 18201424909893040687 21197605 99 18337962298222281171 21236236 1 18339924947582906119 21344244 181 17917725594814967310 22224240 67 18412831317679715953 23558518 356 17612306759808393832 23559900 14 17901659368001436931 23569917 315 18343582936469121838 249057 3 18411141338638549068 25147074 1 18263064674254819538 3178227 256 18336832970477342666 335352 9 18408885127745712262 3411729 13 18200039422157383621 34934 24 18261107517613663512 350125 39 18267024036753163147 38695281 34 18411976936556280423 465052 167 18114185176908445475 474 4 18342174423592398447 5104073 3 18192701470833362032 59755656 520 18341896337307980868 633830 44 18059024877676981029 6669772 16 18341336626203227086 81228 2 17833530672279823763 8272917 22 18268429032367343661 > 509.27 11.08 4.09 1.17 3.33 5.69 -0.12 -10.29 0.81 -2.77 -0.95 1 0.36 -0.24 > 1134.442 > 272.8 > 2 5 10 $$$$