23096168 -OEChem-04252407063D 53 54 0 0 0 0 0 0 0999 V2000 2.8885 -1.3860 0.3619 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 -1.8762 2.2417 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 2.5510 -0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5039 -2.5298 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5918 -2.2079 -1.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 1.4818 1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.1619 -1.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6556 -0.6343 0.6061 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 0.5600 -1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -0.1917 0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 -0.8812 0.6987 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 0.7893 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 1.0721 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 -0.0197 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -0.5117 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 1.7803 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 2.3404 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7710 -0.3591 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 -1.1794 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -0.9531 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 -1.3785 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 0.4785 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 -0.1686 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 -1.5603 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9532 0.2968 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 3.7791 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5364 -0.7226 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 3.8142 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6953 -3.3110 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 -3.3978 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 1.1634 2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0052 2.1897 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 1.3675 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 2.6081 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 0.5174 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -1.4360 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 -2.3519 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5824 0.9460 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 4.6208 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 3.8414 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6130 -0.8640 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 4.7499 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 2.9792 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 3.7137 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4541 -4.3484 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4633 -2.9527 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0539 -3.2659 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -3.7191 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -3.2460 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -4.1835 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 2.0747 3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 0.8214 2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 0.4033 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 20 2 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 22 1 0 0 0 0 6 31 1 0 0 0 0 7 17 2 0 0 0 0 8 19 2 0 0 0 0 9 23 2 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 15 19 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 24 27 2 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 23096168 > 1.2 > 1 13 22 5 21 7 12 20 17 4 15 14 23 19 16 10 18 3 6 11 2 8 9 > 35 1 -0.08 10 -0.49 11 -0.49 12 -0.18 13 -0.09 14 0.1 15 -0.05 16 0.18 17 0.81 18 0.09 19 0.81 2 -0.38 20 0.5 21 0.08 22 0.08 23 0.54 24 -0.15 25 -0.15 26 0.28 27 -0.15 29 0.28 3 -0.43 30 0.28 31 0.28 35 0.37 36 0.37 37 0.15 38 0.15 4 -0.43 41 0.15 5 -0.36 6 -0.36 7 -0.57 8 -0.57 9 -0.57 > 12 > 10 1 10 donor 1 11 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 12 13 14 15 rings 6 18 21 22 24 25 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 01606B6800000001 > 119.381 > 50.791 > 10366900 7 16950277395578067497 10595046 47 18270679903945697703 12107183 9 18341620278770638761 12107698 1 18409167671668217198 12166972 35 18413951697894453760 12236239 1 18342459253180920121 12422481 6 17986962838680068204 13533116 47 18410575089796861904 13782708 43 17240202135848315474 14068700 675 18412262809938704976 14117953 113 18270397188409306205 14347332 77 18264485088369147238 14681490 219 18334008367933633900 15021287 119 18409736136111856579 15183329 4 18272095997708080350 15297060 5 17702102457505213753 15420108 30 17618508679456459760 16067689 68 17702099158738675866 17492 89 18051689142788042583 20028762 73 18411982429909726694 21033648 29 16660910184464134669 21033650 10 16915412998141428537 21792961 116 17095525046877728554 221357 26 18186795876961105860 23522609 53 18194996013724018772 23559900 14 18127398154933033043 23569943 247 18046341934100870970 24771293 8 18339349877870033896 249057 3 18412822508596446191 3459 83 18410575084816534122 4073 2 18262799708932460850 463206 1 18335980973388277934 5326457 24 18131071498184659606 9981440 41 17115498005581242313 > 594.62 15.9 4.06 1.49 4.15 2.14 0.72 -9.79 -0.93 2.7 -0.85 -1.59 -0.22 -2.98 > 1227.537 > 344.9 > 2 5 10 $$$$