5321320 -OEChem-04252400273D 55 58 0 1 0 0 0 0 0999 V2000 -1.0992 -2.3226 1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -0.6850 -0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 -2.1911 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 -4.4899 -0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 -1.1133 1.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 1.9307 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 -2.1237 -0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 -2.2632 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3852 1.8516 0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 3.6859 1.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 4.7653 -0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -2.1507 -0.5250 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9519 -3.4919 -0.0091 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0197 -1.0020 0.3768 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4356 -3.4149 0.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5073 -1.0410 0.5882 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8900 -4.6819 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 -0.0622 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 1.2704 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 -0.9066 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8448 -0.2011 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 1.1871 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 2.1852 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 -0.9070 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 1.8795 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 2.5104 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 2.7272 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -0.2121 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 1.1783 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 3.3770 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 3.5937 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 3.9186 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -2.8008 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -1.9823 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -3.7665 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -0.0503 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -3.2914 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -0.3365 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -4.8425 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 -5.5644 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -4.5906 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 -2.2909 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -4.2720 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 -0.3335 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 2.9628 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 2.0946 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 2.4835 -2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 -0.7596 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 4.0122 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 -3.8769 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 -2.6400 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 -2.3504 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 1.2118 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 3.2179 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 4.8778 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 42 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 33 1 0 0 0 0 9 29 1 0 0 0 0 9 53 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 11 32 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 5321320 > 0.8 > 1 28 52 18 50 37 42 45 51 49 43 26 15 25 36 23 32 48 46 21 38 29 12 17 34 41 16 27 44 11 35 20 10 31 33 47 24 14 40 8 19 30 9 39 13 22 3 7 6 4 2 5 > 43 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 18 0.09 19 0.05 2 -0.36 20 0.47 21 0.09 22 0.08 23 0.03 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.08 31 -0.15 32 0.08 33 0.28 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 53 0.45 54 0.45 55 0.45 6 -0.16 7 -0.57 8 -0.36 9 -0.53 > 5.2 > 18 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 6 21 22 24 25 28 29 rings 6 23 26 27 30 31 32 rings 6 6 18 19 20 21 22 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 68 > 0051326800000001 > 114.2846 > 91.457 > 10050765 1 18410289187014798040 10930396 42 17690806349840242136 1100329 8 17833263126140919570 12156800 1 18048843430532868345 12160290 23 18193307163462353953 12422481 6 18048913769275701961 12553582 1 18119831328030968710 12788726 201 18262506095886957458 13004483 165 18338226184584721243 13140716 1 17906168809005752584 13540713 4 18272369742566220574 13692114 37 18124009279517748893 138480 1 16536509961144107357 140371 6 18262804106656724836 14790565 3 18050284765374761477 14866123 147 18266178322906068235 15131766 46 15193298668295370768 15361156 5 18336561503186232486 15775530 1 17915196632287183270 15927050 60 17978506438721492231 16728300 4 16090642650632589018 17138139 8 17768485527750908605 17980427 23 17630061583574306923 20600515 1 18122641692841960591 20642791 13 18335978735947232348 21796203 349 17034758616443638018 23558518 356 18333453131999926064 23559900 14 17400913593469221379 255183 313 18339938030301522073 283562 15 18408877439131967915 3298306 158 17540821585730570828 3380486 145 18192439782122104443 3383291 50 17330837916285338166 3886686 26 17904722693654353578 4409770 3 18262222405087241749 463206 1 17903637724100778930 5104073 3 18338503176712782552 5265222 85 17828232929458603942 6004065 56 17692236852373707430 653340 110 18410849962939398744 6669772 16 17620757180487361430 7399639 24 18055337292414852840 9777508 108 18338791230635228784 > 614.56 9.98 6.91 1.18 12.36 0.65 0 -0.75 -0.65 -9.54 0.49 -0.77 -0.44 0.83 > 1349.064 > 328.5 > 2 5 10 $$$$