5281406 -OEChem-05062418263D 38 41 0 0 0 0 0 0 0999 V2000 0.7673 -2.3967 0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -1.8881 -1.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 1.0751 -1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7689 2.2520 1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9131 1.1602 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 -3.3477 -1.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 2.7378 -2.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 -0.3017 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -0.8350 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 -0.8502 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -1.8512 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 0.7424 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 -1.5531 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 0.1689 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 0.1856 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0896 -0.3557 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 1.2338 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 0.6855 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 -0.6654 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -2.4318 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 -1.5864 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7892 -0.7264 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 1.0840 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 1.9237 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 1.9604 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 3.5799 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -0.4302 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 1.1777 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -0.7923 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 -0.6316 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 -0.7662 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -2.2800 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 1.0738 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 2.6099 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1571 0.6633 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 3.7746 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 3.7413 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 4.2768 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 20 2 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 19 30 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 31 1 0 0 0 0 23 24 2 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > 5281406 > 0.6 > 2 8 31 18 11 21 32 24 15 1 7 27 33 20 22 26 30 34 12 13 28 29 23 14 4 16 5 6 25 10 19 9 3 17 > 35 1 -0.16 10 -0.18 11 0.09 12 -0.15 13 0.08 14 0.03 15 0.08 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.23 20 0.71 21 -0.15 22 -0.15 23 -0.18 24 -0.14 25 0.71 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.57 8 0.03 9 0.08 > 3 > 9 1 1 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 13 14 15 19 21 22 rings 6 2 8 9 10 11 20 rings 6 3 14 15 23 24 25 rings 6 8 9 12 16 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0050967E00000002 > 104.2013 > 45.733 > 10042902 136 9006520315782393072 10498660 4 17775568636931823152 10615611 76 18333736822689482413 10670039 82 18272376334518515740 10763959 59 18044653101197740534 11049842 53 18130777928965529102 11640471 11 18335699481395059530 11796584 16 8862676697960674890 12390115 104 17315651848671436942 12422481 6 17823693062494532253 12633257 1 15574720235053728754 12788726 201 18121770901108663683 13103583 49 11674876650410406111 13383661 66 12243112072508034301 13828863 39 16010741535720517268 14251764 38 17824815651198043197 14251764 75 18335996323406377345 14576447 43 11959741494990270016 14739800 52 18056455439915925584 14767858 380 18129358515678113591 14840074 17 18187370930154038205 14848178 5 9150888330579778985 14950920 106 17240766133937183673 15163728 17 18201730517826737703 15342168 16 18259702306771245543 15475509 8 18263932043243599098 1768 23 18341347599581099649 20511986 3 18262782069174520368 21033650 10 17275112721051798547 21756936 100 18044105768257129818 22122407 14 17677609770533610685 23366157 5 17911802375753565831 235170 7 15626222398886085801 23559900 14 17130423489185916126 245318 6 18261404337907422061 2838139 119 18272086110883242944 312425 83 17985288480419406228 3459 110 16588594230562530387 3472631 163 18342171206587878564 34797466 226 16343692275062540537 38570 142 17968958477888816148 474 4 18260263031915828995 57724786 102 18187652366707657608 6034566 193 18115317802781416365 633830 44 18336549313414872987 6608658 132 18413384350300943485 7808743 9 18272086114813953587 7970288 3 8718828691010525568 > 493.98 13.13 3.36 1.74 0.49 0.68 0.17 12.46 0.67 0.96 0.62 -1.03 0.15 -3.55 > 1104.583 > 260.5 > 2 5 10 $$$$