50901613 -OEChem-04182421503D 45 48 0 0 0 0 0 0 0999 V2000 -1.7842 2.0003 0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 3.1945 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7250 -1.6349 -0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.8404 -0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -0.4935 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 -0.3847 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 0.9018 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -0.8092 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -1.2647 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 0.2726 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 1.8929 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -0.7053 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 1.6624 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -2.1230 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 2.1254 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 0.0163 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 -1.4373 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 -0.2860 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -2.3637 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1523 -1.2996 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6347 -1.7500 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 -0.5988 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3997 -1.3309 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 3.1559 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 2.8040 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2676 -2.3852 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -2.3461 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 2.9092 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 2.4799 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -2.9704 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 0.8312 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -1.7697 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 0.2765 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 -3.3852 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2194 -1.4965 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 -2.3203 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -0.2707 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 3.4777 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 3.9630 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 1.9934 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 2.4492 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 3.6703 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8110 -3.3783 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2047 -1.8313 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3312 -2.5367 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 50901613 > 0.8 > 1 2 5 6 4 3 7 > 36 1 -0.43 10 0.03 11 -0.18 12 0.05 13 -0.18 14 -0.15 15 0.81 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.33 5 -0.2 6 -0.05 7 -0.24 8 0.05 9 -0.15 > 5 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 9 rings 6 12 17 18 21 22 23 rings 6 4 5 8 10 11 13 rings 6 8 10 14 16 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0308B26D00000001 > 79.002 > 35.638 > 10411042 1 18409730672623130094 1100329 8 17326323330083521922 12107183 9 17834675994181974514 12166972 35 17749671882311995541 12236239 1 17632017558625014591 12422481 6 17987819409951702203 12516196 113 18409447028698991203 13073987 5 18412822469962631522 13140716 1 18341050709961300064 13533116 47 18341612676366762346 13544653 18 18334860553653593495 13583140 156 14979669932396350114 13685833 64 18334577975097556763 140371 6 18189623915346866152 14840074 17 18060420265422882294 14866123 147 18193275183135790235 15042514 8 18339645533979734849 15196674 1 18411980222644215436 16087824 20 18267021658249473837 17492 89 18267302037291930366 17844677 252 18411704287626749006 1813 80 18271822236276043900 200 152 18343295981313607158 21236236 1 18341611469148688113 21267235 1 18411985758936486750 21279426 13 18334286553139482581 21703447 108 18338222843590593992 21792934 111 18341602738076261657 221357 26 18260821631462901335 23175994 123 18261954145677142135 23402539 116 18412539903610657503 23559900 14 18261102006832720062 25147074 1 18337405880296646068 3004659 81 17894625981107800598 312423 11 18408610253558923980 329604 57 18334577962270151078 335352 9 18194965137034803316 3380486 145 17901403490924764171 34797466 226 16588025774545814974 350125 39 18413671305444647568 4214541 1 18339922611083572440 46194498 28 17241323719444517980 463206 1 18193272120597949759 465052 167 18341615944969347742 5104073 3 18341886352073189264 5171179 24 17631429298513994025 5283173 99 18041266682540712301 9709674 26 18339926996472379478 > 512.48 13.41 3.42 0.9 3.04 2.29 -0.08 -9.17 1.45 -2.6 0.58 -0.95 -0.01 -0.41 > 1138.364 > 275.2 > 2 5 10 $$$$