57646531 -OEChem-04182405313D 51 53 0 0 0 0 0 0 0999 V2000 -1.7473 -1.1154 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 2.0822 -2.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 0.5313 1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 1.3385 0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 1.4264 -0.7305 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -0.7567 -0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 2.6570 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 2.5377 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 -0.7480 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -1.7919 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 -1.3628 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 -1.7589 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 0.4545 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 2.1526 -2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -0.7304 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -2.4688 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -2.1901 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 0.2931 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -0.4760 1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 -0.3703 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8314 0.0917 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7623 0.1386 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2355 0.2445 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9864 0.4988 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 -1.1983 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 1.1924 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7403 -1.3877 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 1.0031 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5953 -0.2870 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 3.4282 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 2.9499 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 1.8006 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3963 3.4901 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 1.2771 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -2.6249 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 2.9002 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 1.1746 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -3.0876 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -2.5539 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 -1.5752 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 -0.7518 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4757 -0.5529 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 0.3357 3.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1881 0.5264 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7457 0.9775 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 -2.0811 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 2.2048 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 1.8279 -3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -2.3915 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 1.8599 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6713 -0.4344 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 48 1 0 0 0 0 3 13 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 57646531 > 1 > 2 55 65 17 33 31 76 68 22 64 77 78 29 49 75 37 20 79 58 74 4 32 73 43 16 56 48 34 72 60 57 67 50 54 45 10 61 19 71 39 13 35 70 38 66 24 8 28 27 15 18 46 30 63 25 62 12 59 36 40 23 7 47 41 14 69 5 3 52 44 9 6 42 11 53 1 51 26 21 > 44 1 -0.28 10 0.09 11 0.09 12 -0.11 13 0.62 14 0.28 15 0.05 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.68 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 34 0.37 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.73 50 0.15 51 0.15 6 -0.54 7 0.3 9 0.12 > 10 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 10 11 16 17 rings 6 15 19 20 22 23 24 rings 6 21 25 26 27 28 29 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 036F9DC300000002 > 69.8578 > 50.752 > 105312 117 13038914313272582481 10906281 52 18270132326440234838 12104220 1 17775284949841661921 12236239 1 18271807955784552146 12422481 6 18408327704524164013 12633257 1 17988646319398728064 13009979 54 17913206752643925207 13631057 29 12757143606446497675 13941219 33 18202283585055012534 14068700 675 17273118332104265815 14251764 18 18201720686372504642 14840074 17 18410858771722306298 14856354 85 17703795850723022525 15183329 4 18131914871279950530 15276724 80 18408600396825628068 15849732 13 18411704309407560051 16110190 28 18411705421276445573 21236236 1 18335977597643865924 21298829 104 17988090981161635961 21796203 349 18046096923274761345 22182313 1 18266745679548208983 23522609 53 18198362812928156712 23559900 14 17203038707681036826 34797466 226 15574721296807982270 350125 39 18343018917822243008 5104073 3 18200586025476300778 513202 73 18188206481765917826 59755656 520 17561361777250472151 6009941 240 16950558844779634605 6328613 192 17988364874977275768 7226269 152 16988852673889805578 7237137 82 18409161122112376292 > 563.37 17.44 2.52 1.81 24.29 0.36 0.08 0.23 7.61 -1.22 -1.65 -3.71 0.47 -0.08 > 1212.59 > 307.9 > 2 5 10 $$$$