22692818 -OEChem-04262406463D 52 55 0 0 0 0 0 0 0999 V2000 1.5841 -4.6862 0.3902 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1479 2.2401 0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 2.8559 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 1.1778 0.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -0.1850 -0.9007 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 -0.1136 -0.3872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -2.2883 -0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -2.5589 0.5202 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -0.6475 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 0.9260 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -1.1423 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 0.4679 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -0.9740 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -0.1493 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -0.3818 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 1.0294 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 -1.3780 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 -1.2413 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 0.9941 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1221 0.9792 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0834 -1.4281 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 -0.6853 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 1.5227 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -3.0106 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 -0.2496 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7888 0.6819 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 3.3907 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 3.6455 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9953 1.2086 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 0.1886 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -1.4364 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1855 1.2775 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 1.7756 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 -2.0621 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 -1.3764 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 1.3180 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -0.2991 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 -2.3177 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 1.6156 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7269 1.8509 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5939 -2.3849 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -1.3286 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8304 -0.2902 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7487 3.5200 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 3.3809 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 4.2631 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 3.3661 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 3.6285 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 4.6820 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2083 0.1958 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 1.8362 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9148 1.6356 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 24 1 0 0 0 0 8 18 1 0 0 0 0 8 24 2 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 25 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 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 22692818 > 0.8 > 4 13 35 42 24 47 6 20 16 25 10 38 3 39 31 45 22 34 44 9 46 12 36 27 5 32 33 29 43 40 23 41 17 26 18 19 30 15 28 2 21 14 11 37 7 8 1 > 34 1 -0.18 10 0.37 11 0.37 12 0.37 13 0.41 14 0.1 16 0.08 17 -0.15 18 0.31 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.8 25 -0.15 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.84 6 -0.84 7 -0.62 8 -0.62 9 0.37 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 3 5 7 13 cation 3 7 8 24 cation 6 14 16 17 20 21 25 rings 6 15 18 19 22 23 26 rings 6 5 6 9 10 11 12 rings 6 7 8 13 15 18 24 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 015A43D200000004 > 146.1561 > 50.929 > 10 15 18411704279648633889 10411042 1 17906170651742940714 10595046 47 18412261719058943459 10670039 82 15913340060732963939 10835480 77 18335414626817111765 1100329 8 18194679491871493296 12107183 9 17691125938234891403 12236239 1 18060135453182599094 12403259 118 18341886364573189409 12596602 18 18131072623819344099 12788726 201 17131558241315125561 12892183 10 18409172074263201967 12925494 130 18341044100397593433 13073987 5 18337958883791034025 13782708 43 16588573190040539146 13785724 45 17622731911997905863 14341114 176 18411985728428331035 14341114 328 18272086106461876227 14790565 3 18338800129981539388 14849402 71 18262521519616501932 15419008 145 18335689508861183648 15475509 35 16443892866215631210 15475509 8 18342185466850115900 16126227 98 18193837266107476880 16992610 120 18189630487939150660 17349148 13 13117998873201677983 17844677 252 18339651040475513289 1813 80 16805615711679479391 19319366 153 18271800246212793074 20715895 44 17839180706586169641 20739085 24 18186803595249926356 21065198 57 18266459798488848959 21197605 99 18190749819802475307 21315764 268 18191024492094028509 21756936 100 18130780217797313758 221357 26 10663827360171386091 22224240 67 18336541715701920962 23559900 14 17982168925007411783 239999 70 18200883889446975446 3178227 256 18260545650139362608 3411729 13 18342178838644959078 350125 39 18410571816742047668 3633792 109 18114446917729126303 4073 2 18260274031828188691 4144715 1 18264217924344617513 4340502 62 18409169930299184451 474 4 18410571812346353328 5104073 3 18264497196187579137 5758199 1 18411418453643211946 59755656 520 18338793524464419158 > 561.14 16.14 4.06 0.97 8.97 1.45 -0.31 -7.52 4.2 -2.67 0.37 0.16 0.13 -0.93 > 1210.87 > 310.7 > 2 5 10 $$$$