2422023 -OEChem-05102422003D 49 52 0 0 0 0 0 0 0999 V2000 -0.8153 0.4614 2.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -3.6823 -1.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 2.5676 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 1.2111 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 0.3065 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -0.8956 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 0.5760 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 -0.7270 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -2.0717 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 0.6118 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 2.5467 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 1.3447 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 1.1328 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 -2.3083 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.2666 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6113 2.6343 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 -2.9781 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -3.4513 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 1.3153 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 1.4078 2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -4.1212 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -4.3578 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 1.8018 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.8943 1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 2.0913 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 2.1591 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 -4.8700 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 2.1342 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.4721 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 2.9672 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0989 0.8856 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 -1.6110 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 4.3062 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3949 3.2372 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 -2.8086 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 1.1122 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 1.2650 3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -4.8264 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 -5.2648 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 1.9679 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 2.1184 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 1.1491 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 2.8703 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 -5.7693 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -4.8563 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.8933 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 1.8346 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7693 3.1216 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 1.4370 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 29 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 2422023 > 0.8 > 1 10 42 6 34 29 28 7 4 32 40 45 23 26 18 20 33 22 11 31 5 27 35 38 30 12 39 37 16 24 41 21 19 36 8 2 25 17 44 15 14 43 3 13 9 > 40 1 -0.57 10 0.57 11 -0.18 12 -0.11 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 27 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 5 -0.24 6 -0.05 7 -0.2 8 -0.15 9 0.05 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 13 19 20 23 24 25 rings 6 4 7 11 12 15 16 rings 6 9 14 17 18 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0024F50700000001 > 100.1075 > 40.698 > 10190108 129 18126007303200760607 105312 117 18334577983766372748 10675989 125 18196655090712783152 107951 10 18411703218063692437 11045515 52 17330271667600672543 11049842 53 18338221692539534048 11578080 2 13855562139354827997 12156800 1 16227489263294055771 12714826 92 17764309844027075746 12788726 201 17681260380638235027 13257819 37 18262226850388741303 133893 2 18124866864312143369 13690498 29 17760947520975685532 13941206 138 18335137600671807706 14114211 68 18411699851448466709 14251757 5 18120374521298397764 14713325 29 18117568528953458795 14955137 171 17339012832845164963 15064981 113 18335965529176577236 15163728 17 18334857195221608109 15210252 30 17833546791324006962 15230672 131 18334582344112732942 15439362 3 18192712250162161324 15463212 79 18117262864747713656 15775530 1 18189059703427343667 167882 2 18266462005600963892 1813 80 17474932248109573171 19315092 285 13973403462440944044 20600515 1 17121661387046474771 20642791 178 18264475213748665314 20642791 239 17834120745094286931 21133410 230 17974602313492113258 21756936 100 17240766237164734192 21792964 463 15880724972651256358 22907989 373 17974565011526158629 23366157 5 18047736119317873689 23419403 2 17684408020857441857 23559900 14 18199455585477289250 24771750 20 18266741277565472245 3298306 158 18343576348236208854 4409770 3 18049437342372652302 5081480 168 17546137737753093013 5085150 59 18342447146206397202 5265222 85 18339644568060427780 70634741 139 17909570672729967500 9981440 41 18338786914087270195 > 553.64 8.58 6.52 1.76 6.84 9.5 -0.67 -11.9 5.47 3.1 0.83 0.43 -0.33 1.02 > 1225.471 > 298.8 > 2 5 10 $$$$