59026365 -OEChem-04252409083D 48 51 0 0 0 0 0 0 0999 V2000 -2.8533 1.5793 -0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -0.0538 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 4.3516 -0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -0.2992 -0.4557 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 -0.4848 -1.7804 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 -3.8105 0.4425 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 -4.3708 0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 -1.6683 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 -2.2431 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -1.4996 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -2.4985 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -0.2979 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 0.2499 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -0.8870 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 -0.5673 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 -1.9292 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -3.5935 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -1.2186 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 0.4339 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 2.4864 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 0.6163 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 0.9840 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 3.7725 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 1.3490 1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1644 1.7167 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 1.8991 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3602 0.4310 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 5.5522 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 0.3578 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -0.8480 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -2.5575 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -4.1104 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 -1.5162 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 2.0580 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 2.6904 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 0.2148 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.8659 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 4.4719 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 3.5572 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4508 1.4917 3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.1453 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 2.4696 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 -0.3899 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 1.2106 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3636 0.8593 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 5.9543 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 6.2936 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 5.3533 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 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 > 59026365 > 0.8 > 1 36 60 54 2 59 25 15 29 17 8 50 48 41 58 69 28 52 32 68 53 24 61 55 66 30 56 44 31 51 27 72 46 70 37 34 64 23 45 4 11 10 7 35 18 63 20 38 3 65 19 57 26 67 43 13 71 5 42 22 39 21 16 49 47 14 9 33 6 62 12 40 > 37 1 -0.36 10 -0.05 11 0.31 12 -0.15 13 0.08 14 -0.3 15 0.08 16 -0.15 17 0.16 18 0.14 19 -0.02 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 0.59 40 0.15 41 0.15 42 0.15 5 -0.71 6 -0.31 7 -0.31 9 0.05 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 5 4 5 10 14 18 rings 6 19 21 22 24 25 26 rings 6 6 7 8 9 11 17 rings 6 8 11 12 13 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0384ABBD00000001 > 105.0598 > 40.638 > 10256941 240 18118654700434789436 10319926 262 18340481275303639602 10411042 1 17474110276916374507 10670039 82 18337405885145443476 10675989 125 17619905059081764816 10883706 163 18337388348293404328 10937287 8 18194680371754557797 11049842 53 18116174271655233654 11059845 2 18192966281262747584 12107183 9 18117541952503219546 12596602 18 17313660581246840616 12925494 130 18048595924326147065 13140716 1 18190756417087843651 13402501 40 18059857324133131416 13965767 371 17608087576824878836 14739800 52 18339629114804611338 15001296 14 18121785190981770256 15322535 138 18265329512751049365 15961568 22 17619625130878219256 16067690 210 18045768242428110080 16988056 13 16606867727254007564 21033650 10 18188791551591814470 21049683 118 16883302659534449657 21133410 221 17413555649474933288 21591340 35 17623007898396529688 21792965 68 18339061775690713868 21859007 373 18201998851052874284 22956985 138 16387048513869558162 23522609 53 17676778630807471388 23559900 14 18341067284688670734 24771293 8 18272097132428532179 283562 15 18410853244779566397 350125 39 18048050579454312591 376196 1 18197777691693768087 469060 322 18121240906602407123 508706 21 18271237322282331272 550186 7 18270688674749113918 57124632 79 17977379430523189448 653340 110 18337110077208835301 7808743 9 18411982494186088618 9849439 229 18265328400486466469 9981440 41 18334856074366785499 > 538.69 12.95 5.87 1.31 15.19 4.73 0.05 11.67 3.85 -9.05 -0.66 1.25 0.32 1.98 > 1181.88 > 293.1 > 2 5 10 $$$$