69477482 -OEChem-04252400113D 52 55 0 0 0 0 0 0 0999 V2000 2.0288 -4.8546 -1.1892 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 0.8435 2.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 -2.0598 0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 1.8653 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 0.7047 0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 0.1847 1.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 1.2554 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 2.0256 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3685 0.1605 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 1.1015 -2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 -0.7606 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8355 0.0278 -2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 0.5516 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 -0.0333 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 0.7553 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 -1.2498 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -1.1046 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 -1.8273 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 0.9305 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -1.6699 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -3.0980 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 1.5562 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -2.9298 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -3.6444 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 1.2217 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 2.4720 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 1.8032 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 3.0535 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 2.7191 -1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 1.9625 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 2.7431 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 2.6084 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3344 0.6330 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1031 -0.4398 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 1.6947 -3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 0.6260 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -1.3564 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 -1.4686 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8223 0.4990 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 -0.6555 -2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 0.3949 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 0.2843 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 1.7390 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 -1.1952 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -3.6878 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -3.3545 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -1.6260 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 0.5312 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 2.7528 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 1.5475 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 3.7683 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 3.1733 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 47 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 69477482 > 0.8 > 1 48 49 52 56 32 55 16 18 2 39 51 42 27 33 50 58 54 36 12 22 37 46 19 34 8 43 40 25 41 29 35 53 3 31 4 44 28 14 10 11 57 30 21 26 45 20 5 6 15 38 13 23 17 9 7 24 47 > 34 1 -0.19 13 0.62 14 0.03 15 0.62 16 0.05 17 0.12 18 0.03 19 0.44 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 4 -0.57 41 0.37 44 0.15 45 0.15 46 0.15 47 0.45 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 -0.48 7 0.3 > 6.2 > 8 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 17 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 6 14 15 16 17 18 rings 6 7 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0424246A00000001 > 71.688 > 40.622 > 10258939 38 17679874983392934435 11069576 57 18129097827620597630 11513181 2 18266181630036109437 11763715 3 16916229828165536674 11796584 16 13901920994130141973 12633257 1 13696427871562503068 12788726 201 16916797236774442161 13257819 101 17603861243042984884 133893 2 18197236761990005786 13540713 5 17844540902721422955 13583140 156 17603593992961022931 13911987 19 18267038321466827609 14251764 38 17895183360452177605 14508225 48 17762909758051774302 15163728 17 18187938334067062644 15475509 35 11815891297332402757 15537594 2 17775566451489664825 15575132 122 17972044905068503829 15961568 22 17603301570450752565 16752209 62 18054232304655963858 16989378 47 17702114564632997134 20775438 99 17038626229987546772 21033648 29 13985199130083159477 21344244 246 18341901758010668486 22149856 69 18271814536518352195 23559900 14 18270393889094136098 25147074 1 17774173275314429177 27425 322 17749660798072367005 2838139 119 17604141627130105612 3117164 225 8718829790911737887 312425 83 18190171292318597869 328310 1195 18114167610787844365 34797466 226 18040990727477840861 44802255 64 17827946201963639676 46194498 28 18261669256386080277 5223283 242 17685483253267390509 57527295 17 16701203935874882712 5951187 136 17100274842256561229 6691757 9 18130515240601941978 > 561.96 12.16 4.31 1.94 12.45 4.2 0.04 -8.19 -6.75 -5.99 -2.54 1 -0.99 -0.42 > 1222.211 > 305.1 > 2 5 10 $$$$