22776700 -OEChem-04252409153D 52 54 0 0 0 0 0 0 0999 V2000 2.8219 2.1112 0.1419 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 2.8263 -1.5906 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -2.0381 -0.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 -2.7626 0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 -0.7144 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 0.6180 0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 1.2121 -0.4594 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 -0.0859 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -0.8773 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 1.2639 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 -0.0117 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6216 2.1591 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 1.3680 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -0.4569 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 0.5936 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 -1.8336 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 1.5083 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -3.3846 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 0.1909 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 0.1681 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 -0.9762 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7653 1.4219 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 1.4006 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 -0.9976 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -3.4050 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4821 0.2334 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5712 -2.2467 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4905 2.7152 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8356 0.0919 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6518 -0.6809 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -1.7157 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -1.2967 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 1.0841 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7439 1.7841 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5410 2.9976 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 2.5768 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -0.2629 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 -4.0131 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 -3.7601 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 1.8487 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 2.3481 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -1.9447 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -4.4223 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -3.0061 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -2.7724 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5695 0.2491 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7588 -2.4488 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5323 -2.1931 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0217 -3.0924 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5557 2.9782 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5058 2.6586 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 3.5217 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 17 2 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 20 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 37 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 25 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 22776700 > 1 > 1 35 32 42 18 11 31 37 34 12 2 27 51 7 41 22 45 3 17 28 8 43 10 40 30 26 36 21 24 46 52 44 16 20 38 25 33 50 5 14 49 29 15 23 13 48 6 9 19 4 47 39 > 30 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.28 19 0.09 2 -0.38 20 0.54 21 -0.14 22 -0.14 23 -0.15 24 -0.15 26 -0.15 27 0.14 28 0.14 3 -0.43 37 0.37 4 -0.57 40 0.37 41 0.15 42 0.15 46 0.15 5 -0.57 6 -0.49 7 -0.49 9 0.18 > 8.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 11 13 14 15 rings 6 19 21 22 23 24 26 rings 6 8 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 015B8B7C00000001 > 75.8981 > 40.689 > 10411042 1 17691688888500691798 10835480 77 18338513037588551645 10906281 52 17895776048326327404 11421498 54 16988571152106284930 11719270 70 18342735196219070298 11963148 33 18187357736310326274 12516196 113 18334295383223549229 12596602 18 18060424620503818089 12788726 201 17203050677570196625 12838862 33 18340750603585043456 13402501 40 18334576841183459928 13583140 156 17917705812907510585 1454969 45 18335984250489918924 14790565 3 18266461103932248716 14840074 17 18408601487229843388 15183329 4 18333446522103637473 15849732 13 18409167752734473798 15927050 60 17691128553807651780 18681886 176 18340483464745060544 21033648 29 18201145650349652937 21130935 74 18409446977433528426 21197605 99 18338803436895757011 21344244 181 17632311055774545318 21623969 137 18411984662886109991 22224240 67 18341889732022669968 23559900 14 18412257346624500505 335352 9 18413109472926242654 3383291 50 17531536502841255923 338550 245 18265617756891215239 350125 39 18410854348428445092 4073 2 18114187457957943051 4340502 62 18202003244076229540 4461854 278 18198075853173266079 5104073 3 18336273345255558323 5486654 2 18342742948872422788 58260988 647 16629146290598067462 59755656 215 18335703810769215716 9995097 60 18336826399441233925 > 556.36 18.52 3.62 0.93 8.08 1.91 -0.28 -4.57 4.41 0.65 -1.2 -0.02 0.05 0.61 > 1156.428 > 320.5 > 2 5 10 $$$$