11036602 -OEChem-04232414023D 48 52 0 1 0 0 0 0 0999 V2000 -0.6053 -2.6855 -0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 0.0239 1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -1.6799 1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 1.3092 -0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 1.2262 -2.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 -2.6574 -0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 0.7756 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 2.7584 -0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 0.9690 -0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 0.9313 1.3278 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0800 -0.0471 -0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5491 -0.8624 0.7792 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7357 1.3982 -0.4851 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3253 -1.7046 0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8736 2.0057 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -3.2029 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 -0.9113 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 0.4229 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 1.1735 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -1.4029 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 1.2182 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 -0.8891 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -0.6085 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 0.6999 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4958 1.5264 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 1.5270 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -2.7928 -2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8541 1.4788 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -0.6191 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 1.8728 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 2.5894 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 2.7060 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 -3.6660 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -3.6968 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 2.2393 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4806 0.0729 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -1.4627 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 -0.8247 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 -1.0254 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4339 2.4545 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7033 0.6757 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3088 1.6168 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -2.0770 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 -3.8075 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -2.6459 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 2.1867 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 1.9970 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6652 0.7480 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 19 2 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 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 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 26 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 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 11036602 > 0.8 > 1 9 6 8 5 2 3 4 7 > 34 1 -0.3 10 -0.49 11 -0.05 12 0.75 13 -0.05 14 0.09 15 0.46 16 -0.05 17 -0.03 18 0.1 19 0.78 2 -0.26 20 0.08 21 -0.15 22 0.28 23 -0.15 24 0.09 25 0.28 26 0.63 27 0.28 28 0.28 29 0.1 3 -0.56 30 0.1 33 0.1 34 0.1 35 0.15 39 0.15 4 -0.43 5 -0.57 6 -0.36 7 -0.43 8 -0.57 9 -0.36 > 7 > 8 1 1 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 6 17 18 20 21 23 24 rings 6 2 10 12 14 17 18 rings 7 2 9 10 11 12 13 15 rings > 28 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 00A867BA00000001 > 129.4013 > 41.226 > 107951 10 17894347804375882170 10906281 52 18341622494625409184 11135609 187 18272366455956864569 11370993 70 18410009944740670988 11796584 16 14691987177823797245 11961588 58 17968640697300370431 12293681 160 18131347501140700057 12403259 415 18334871505978551098 12403814 3 18117848908576463075 12730499 353 18335704897612187187 12788726 201 16558472981150824369 12969540 114 18411410726754505165 13140716 1 18052557477658069850 13383661 66 15839298041596785862 13583140 156 17676774257755135272 13911987 19 18201445834731450908 14117953 113 18335139782985420908 14790565 3 18340208479955044481 16945 1 17775283867551867394 17492 54 18130206221308943519 17980427 23 16226054439369497894 18915476 22 18272098162276736191 20554085 129 17988060259017318528 20645477 70 18200308806305446567 20715895 44 18187922825004018605 21033648 29 18264199382823692488 21521239 73 17489308551879684140 21521721 280 18411421713660858153 22182313 1 18263663830133881395 23227448 37 18265055923660744284 23557571 272 17968391116165269818 23558518 356 17767691555200105008 23559900 14 18411983534127460282 238 59 18270680848728025478 2748010 2 18337403677020406995 2838139 119 18114167653790336380 335352 9 18410292493975995012 3380486 145 18263664981897091939 3472631 163 17530683225202843205 46194498 28 18128534851854863151 59755656 215 18409733920362354028 633830 44 18194113020113656165 6669772 16 18114739343712087058 70251023 43 17699853917191884455 > 519.31 11.38 3.11 1.45 2.38 1.96 0.28 -10.02 3.28 1.24 0.68 -1.19 0.51 1.9 > 1137.083 > 280.1 > 2 5 10 $$$$