4986791 -OEChem-05042421183D 57 61 0 1 0 0 0 0 0999 V2000 -1.1218 -2.6975 -1.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -1.1995 -2.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -0.8940 2.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 3.3513 -1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 5.0665 1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9612 -0.7070 0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 0.2376 -0.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 0.3056 0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5881 -0.9064 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 -1.5626 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 1.5621 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.8512 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 1.1649 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -1.4280 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 -2.6547 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 0.6679 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 1.8782 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -3.2262 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 2.4240 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 3.0547 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 3.6002 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -3.2400 1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -4.3813 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -0.1720 -1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 1.0501 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 3.9155 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 -4.3958 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 -4.9645 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 -0.6347 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 0.5875 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7620 -0.2549 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3121 2.4191 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 3.1650 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -0.2799 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 0.1684 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 2.1684 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 1.2320 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 1.2240 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 2.1912 2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 4.2619 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -2.8142 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -4.8314 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 -0.4747 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 1.7082 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 -4.8556 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 -5.8642 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9118 -1.2907 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 0.9217 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 1.6884 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 1.8869 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 5.5344 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4185 2.4770 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 3.9104 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 3.7070 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 -0.6422 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4995 0.8060 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3383 -0.7334 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 20 1 0 0 0 0 4 32 1 0 0 0 0 5 26 1 0 0 0 0 5 51 1 0 0 0 0 6 31 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 26 2 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 41 1 0 0 0 0 23 28 1 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 25 30 2 0 0 0 0 25 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 4986791 > 1 > 1 27 15 8 6 21 18 11 29 17 16 12 19 22 28 4 23 26 24 10 25 13 5 9 14 3 20 2 7 > 45 1 -0.16 10 0.09 11 -0.14 12 0.62 13 0.44 14 0.47 15 0.09 16 -0.14 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.28 34 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.53 51 0.45 6 -0.36 7 -0.66 8 0.58 9 -0.12 > 6.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 7 8 9 10 12 rings 6 1 9 10 14 15 18 rings 6 11 17 19 20 21 26 rings 6 15 18 22 23 27 28 rings 6 16 24 25 29 30 31 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 004C17A700000001 > 103.9918 > 55.942 > 10074138 170 18413390916951848938 10119406 146 18268143172192510030 10305334 12 18117268161086494386 10721379 63 17185873887973407421 10864689 126 18191846003864201959 11991303 11 18114464465941721615 12160290 23 17901146054842474657 12342043 65 17128779827351664654 12422481 6 17701005315845056459 12633046 712 16811257550697393451 12643181 29 18051430470415413638 12788726 201 18192164887240610198 13692114 37 18268161855305061033 14068700 675 18189055468389057502 15775530 1 17914925078732847622 1813 80 17981335799872283618 19301679 30 18338531827722922770 19319366 153 18051117113626731221 20642791 105 18334856138395324318 21304303 282 18266167345259362037 21639891 77 18341610468505925601 3380486 145 17628052792746569868 345986 75 18189047763091401266 376196 1 17555732106318682244 3886686 26 18121783816639520082 4258327 124 17968393294363322220 4409770 3 18409453579077459875 463206 1 17901669585808743130 57527358 35 16154862143871923101 59444896 2 17751894983639817355 59755656 520 18262786363914853292 6086070 43 18122334947006576847 6669772 16 18194678159957105679 6691757 9 18339923689357955456 6695519 79 17623323505678848161 79837 15 18267877081271298872 9981440 41 17916298347412581548 > 659.51 11.74 6.83 2.07 23.92 0.37 -0.08 -3.01 1.53 -15.73 1.44 0.04 -0.05 2.03 > 1466.999 > 351.9 > 2 5 10 $$$$