54783250 -OEChem-04252409303D 52 54 0 0 0 0 0 0 0999 V2000 -3.2725 -0.7958 0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 -1.6443 0.9062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 3.1180 -0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0422 2.6795 -0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 0.8492 0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 1.0926 0.6269 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 1.3521 0.4934 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 0.1880 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 1.4773 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -1.9470 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -2.5426 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 0.5034 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5485 -0.1089 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 2.4695 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.8150 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -0.6471 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 1.7772 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 -0.5559 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 1.9117 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 0.3895 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 -2.1275 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 -3.5117 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5081 0.8833 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 2.1726 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 0.7438 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -2.6814 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -4.0657 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -3.6507 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 -2.3722 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 3.2283 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -1.6921 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 -2.6757 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 -1.1061 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 3.4813 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -1.5922 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 2.6448 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.5658 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 -1.3698 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -3.8414 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8606 2.9455 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5621 0.6528 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 0.4047 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 2.3009 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -2.3559 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -4.8190 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -4.0798 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -2.7842 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8232 -1.7533 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 -3.2097 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 2.4343 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 3.2139 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.1881 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 15 2 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 20 2 0 0 0 0 13 23 1 0 0 0 0 13 33 1 0 0 0 0 14 24 1 0 0 0 0 14 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 40 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 54783250 > 1 > 1 62 46 13 67 68 37 33 44 66 58 25 48 32 63 16 38 43 31 65 56 23 30 35 60 41 29 21 36 55 6 51 61 54 19 57 11 53 40 7 45 50 15 59 26 8 24 47 34 10 17 39 64 18 4 28 22 9 52 27 12 20 14 3 42 49 5 2 > 43 1 -0.36 10 0.42 11 -0.14 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 0.09 19 0.09 2 -0.36 20 -0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.41 7 -0.52 8 0.08 9 0.09 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 11 21 22 26 27 28 rings 6 12 16 17 18 19 25 rings 6 8 9 13 14 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0343ED1200000001 > 101.683 > 52.28 > 11014199 57 17258776452048599858 11524674 6 17846775213259480021 11756154 67 17980202981691590206 12107183 9 18337100173510233546 13402501 40 18341331072562378571 13726171 33 18054812811982595112 14117953 113 18268427940997296788 14251757 5 18197503028566635792 14790565 3 18410576197487389809 14840074 17 17968380138566965541 15001296 14 18261387879819220290 16112460 7 18272380749702510304 19309040 13 17025746877239718684 21133410 171 16974145757573104750 21475661 188 18340488867756377118 23559900 14 18411974737296207000 249057 3 18410855443860902688 27425 322 17748829656399850393 3004659 81 18409448051454823128 3298306 158 18270956839490025429 338550 245 18410011035831266574 340366 18 18335983087007546668 3411729 13 18200035011378970913 4073 2 17822017557487787728 4093350 32 16557908888989277207 469060 322 13696421282818836595 5265222 85 18340492278086581652 59755656 215 18269554927641732175 6437827 68 18412825785292405010 > 578.08 14.68 4.97 1.08 0.38 3.11 0.37 -10.06 -1.26 1.05 1.46 0.55 0.14 -0.93 > 1239.874 > 317.6 > 2 5 10 $$$$