43327994 -OEChem-03282406053D 36 38 0 0 0 0 0 0 0999 V2000 -1.0019 -1.6715 0.0408 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 2.6845 0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 3.0773 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 1.1802 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 -1.9593 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.1994 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 -0.2386 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 0.7640 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 -1.5959 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 0.1425 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 -2.2411 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -1.2274 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 0.8331 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 -0.0324 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 2.2653 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -0.7384 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -0.1727 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -0.7736 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 0.2776 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8077 -2.2194 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 1.4461 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 -0.3854 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2676 0.1730 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 1.6281 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3814 1.1255 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1260 -1.4523 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9066 -2.2737 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5354 -3.0752 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 -2.6500 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 1.1814 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 3.6606 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5427 0.1988 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 -2.6964 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3788 -2.7040 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 -2.4085 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 2.4926 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 16 2 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 43327994 > 0.8 > 1 6 9 3 5 10 7 4 2 8 > 23 1 -0.08 10 -0.18 11 0.18 12 -0.14 13 -0.09 14 0.1 15 0.81 16 0.71 17 0.05 18 -0.18 19 -0.15 2 -0.65 20 0.18 21 -0.01 3 -0.57 30 0.37 31 0.5 32 0.15 36 0.15 4 -0.28 5 -0.57 6 -0.49 8 0.18 > 4.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 15 anion 5 1 10 12 13 14 rings 5 4 17 18 19 21 rings 6 7 8 9 10 11 12 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 029521FA00000001 > 35.5019 > 45.786 > 10090160 65 18113897195167122142 10670039 82 18261971691077788244 10906281 52 18267043767806534015 11045515 52 18113615698942714717 12107183 9 17686896116834207498 12166972 35 17821450179422973676 12236239 1 17894348877916991994 12403259 226 18411695453232708824 12516196 113 18271525394396984059 12788726 201 18334007259963954065 12916754 54 18342743975131898538 13167823 11 18409445865142681610 13533116 47 18114177498066472778 13544653 18 18334300898050779867 138480 1 15168264411406510248 13862211 1 18411696612652358615 14251764 18 18273220820427392635 14341114 176 18409172082583851182 14787075 74 18261392299182299115 14790565 3 18411707607779211961 15196674 1 18411136939415696490 15352361 1 18411138064681277797 17349148 13 17603309245409018846 17492 89 18339359648414736378 17844677 252 18410300177123978012 1813 80 17530963613600118917 200 152 18272931635124451459 20510252 161 18341332180510849905 20645477 70 18342460310060055334 21029758 11 18339921619151699545 21236236 1 18341613681758705913 21267235 1 18410301314884421830 21652331 79 18410292519112867188 21792934 111 18340194216309982873 221357 26 18342178856457278566 22950370 63 18412828014359176723 2297311 6 18342469131452759326 23352939 185 18201442518720981633 23402539 116 18412258458682971647 23557571 272 18272940383930700548 23559900 14 18411978036278982546 2871803 45 18335417967573550682 3004659 81 18333731308663630818 335352 9 18411135866834409295 34934 24 18410007724469646379 350125 39 18410856538845506566 351380 180 18409729564959599578 3545911 37 18410013247865758124 4214541 1 18338235955888208796 474 4 17531254993362062596 5104073 3 18412262822433003074 5283173 99 18187635865543845365 5486654 2 18336831991098198254 59755656 215 18338802195576147870 68521 5 18409449180830761581 7495541 125 17846492656278155706 77779 3 18411138022169584654 9709674 26 18269278963087177862 > 407.56 12.27 2.75 0.64 6.23 1.1 0 -3.28 -0.17 -0.81 -0.08 -0.11 0.03 0.04 > 872.505 > 227.5 > 2 5 10 $$$$