68825942 -OEChem-03282413203D 37 39 0 0 0 0 0 0 0999 V2000 -0.6416 2.0086 -1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 1.1652 -1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 -0.0374 -0.1547 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 2.4883 0.6041 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -2.1578 -1.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 0.0739 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 -1.0880 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 -1.2810 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 -1.9433 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 -1.3232 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 0.8922 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 1.2271 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -1.5993 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 0.5876 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -0.7038 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 1.6281 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -0.9695 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -1.9092 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 -1.2092 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 2.9299 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 3.0210 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -1.8004 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 -2.9349 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 1.8492 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -2.5590 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 1.2791 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 -0.9256 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -0.5070 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 -2.2080 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -0.9407 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 2.6432 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 2.4795 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 4.0183 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 4.1138 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 2.7002 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 2.6839 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 -2.0079 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 18 1 0 0 0 0 5 22 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 68825942 > 0.6 > 1 51 59 34 27 55 41 12 53 33 23 52 10 48 29 45 3 49 9 11 47 37 58 46 54 43 57 21 4 24 35 50 38 5 22 56 2 39 6 36 40 42 30 7 44 28 17 8 19 15 14 18 20 16 13 25 26 31 32 > 31 1 -0.57 10 0.05 11 -0.18 12 0.65 13 -0.11 14 -0.15 15 -0.15 16 0.63 17 -0.15 18 0.16 19 -0.15 2 -0.57 20 0.3 21 0.3 22 0.16 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.33 30 0.15 37 0.15 4 -0.66 5 -0.62 6 -0.24 7 -0.05 8 -0.2 9 -0.15 > 4 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 acceptor 5 3 6 7 8 9 rings 6 3 8 11 13 14 15 rings 6 5 10 17 18 19 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041A335600000001 > 60.2658 > 35.623 > 1100329 8 17981333287316766561 11578080 2 16806981335022203678 11680986 33 18189340233136643747 12236239 1 14261053360519502474 12422481 6 18119781799159286520 13140716 1 18334575742056837259 14178342 30 17758110780195022091 14223421 5 18192716867605042427 14866123 147 16827003157980456859 15420108 30 17984971855076734578 15536298 74 18336265729819722715 16945 1 18272936033228991359 17357779 13 18267010674666644399 17804303 29 18334296435964855195 20510252 161 18047749300192982690 20600515 1 18044929070226727468 20691752 17 16950277434048046171 20905425 154 18336553835988522910 21029758 11 18340204081601740039 21033648 29 17345172433917031107 21041028 32 18343022151173078641 22182313 1 17968923280426149021 2297311 6 18267028250433182670 23175994 123 18271528580872489879 2334 1 18188492492454712503 23402539 116 18336539400683263750 23419403 2 18190716722715238484 23557571 272 18124314909475305118 23559900 14 18411418418687348469 2748010 2 18187077386651080135 3411729 13 18264202676878719256 350125 39 18334300830054178061 352729 6 16964336592890574691 495365 180 18129649915622689497 5104073 3 18336274526566971035 5895379 119 16771857375991239409 7364860 26 18341897453877924418 81228 2 17905061260972095130 84936 31 17846211194086184750 9709674 26 18189339146615679275 > 426.07 7.13 3.29 1.24 5.22 2.14 0.08 -2.84 -0.8 -2.65 -0.58 -0.58 0.36 1.05 > 938.19 > 229.5 > 2 5 10 $$$$