2554530 -OEChem-03292407323D 36 38 0 0 0 0 0 0 0999 V2000 1.7118 2.6169 -1.5756 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -4.3649 -0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 -2.3805 -0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 0.0277 1.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 1.2373 0.8946 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 -0.0842 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 0.9539 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -0.4275 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 -1.0048 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 -0.2168 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 2.0254 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 -1.4809 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 0.9230 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 -1.1203 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 2.6637 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 -1.6052 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 0.7985 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 3.6532 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 -0.4656 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 3.7324 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -2.4648 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -3.0166 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 0.8002 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -0.9505 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -2.0333 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 -2.3770 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 1.9137 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -0.4954 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 2.4394 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -2.5893 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 1.6858 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 4.2751 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9999 -0.5623 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 4.3918 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 -3.1651 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -4.7829 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 36 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 21 2 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 M END > 2554530 > 0.8 > 1 33 28 18 20 13 34 11 10 25 22 31 24 14 5 23 16 4 9 27 29 6 32 3 35 15 12 21 8 26 2 30 19 7 17 > 34 1 -0.08 10 -0.14 11 0.04 12 -0.15 13 -0.15 14 -0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.11 21 -0.14 22 0.71 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 4 0.31 5 -0.71 6 0.4 7 0.29 8 -0.05 9 -0.3 > 5 > 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 2 3 22 anion 5 1 11 15 18 20 rings 5 4 5 7 8 9 rings 6 10 12 13 16 17 19 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0026FAA200000001 > 42.177 > 35.578 > 10759866 29 18200306770649294959 11045515 52 18118971282742228444 12160290 23 17034166585081623064 12788726 201 17395010946556831290 13004483 165 17760369894412125458 13009979 54 17774451481647109963 133893 2 18267608899365991344 13590594 115 18048328742821490265 13899415 180 18191570970077359390 13911987 19 17832999608385894381 13968360 50 18194671794799468962 14508225 48 18121501259029590822 14556957 393 17683558081442886750 14950920 106 9294177966734630871 15163728 17 17679598988361787884 15502722 9 18337673126009274953 15775530 1 17825410701568009074 15842332 3 17845394209691467209 167882 2 18336833095194787576 17539 30 17688308985007117126 1813 80 18266729204185822210 18222031 100 18199748047002039586 21304303 282 17264664294424570500 21344244 246 18339927125368591886 23114952 82 18334010614275623245 23559900 14 18342726404394460075 23929065 36 17541639631758198018 25147074 1 17916884455861409433 3057174 1 18050584116331919092 312425 83 18263341695350288887 4017518 198 18127414669620486588 4280585 95 18265324024083454106 44802255 64 17466811680724741548 46194498 28 18261663836116370735 5281201 14 18333730226294604791 532947 4 18338811104049897700 53777708 50 18343588451838989137 59682541 52 18339626907296779975 5969126 39 18121779418618953958 7471813 234 18200877275138985760 7615 1 17988656176786542297 9981440 41 18049722120252924344 > 434.9 10.24 4.85 1.35 11.5 2.03 -0.07 1.63 -4.07 -10.69 -1.46 0.59 -0.47 0.27 > 930.433 > 242.5 > 2 5 10 $$$$