49790645 -OEChem-05072401393D 43 46 0 1 0 0 0 0 0999 V2000 -5.1829 4.2606 -0.2548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -2.7171 -0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 -1.2830 0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -0.0392 -0.9841 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -3.5785 0.6167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 -1.3941 -1.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4696 -0.4851 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -1.3174 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -2.5682 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -1.0433 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -0.9095 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 0.2434 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 -2.0521 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -3.2847 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 0.5882 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 0.3388 -2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 1.2591 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 0.4699 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7035 0.8813 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 0.9003 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 2.5013 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 1.7120 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 2.7277 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 1.4863 1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 1.5054 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 1.7981 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.5284 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 0.4946 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 -0.3566 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 -1.9005 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -4.0923 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 0.4653 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.2966 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1655 -0.4509 -3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 1.0993 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 -0.3108 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 0.7070 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 0.6627 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 3.2835 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 1.8743 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 1.7257 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0679 1.7439 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7315 2.2705 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 20 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 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 49790645 > 0.8 > 2 4 25 34 27 22 23 12 31 1 28 15 8 35 21 30 19 16 24 11 36 5 20 13 29 32 3 18 33 17 26 7 14 10 9 6 > 35 1 -0.18 11 0.57 13 -0.15 14 0.16 15 0.12 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.34 7 0.14 8 -0.14 9 0.39 > 4.6 > 5 1 3 acceptor 5 2 6 7 8 9 rings 6 12 17 18 21 22 23 rings 6 15 19 20 24 25 26 rings 6 5 8 9 10 13 14 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02F7BEB500000002 > 98.5092 > 25.488 > 10042902 136 9078820905467328749 10319926 262 18410854391631169970 10498660 4 18130790014459525169 105312 117 18409445877837530001 10675989 125 17836083369034613161 10928967 22 10087628291572316925 10968037 57 8214133058852445981 11049842 53 18042710367626997102 11135609 127 17613702736582486813 11135609 201 18342462509040840497 11552529 35 16011581601127234874 11796584 16 8790344213420973068 12107183 9 18116138992613957474 12403259 415 18341908367326702063 12422481 6 17603860049501058188 12596602 18 17606114228916373344 12633257 1 16515407378122249396 12788726 201 17681012977695579539 13103583 49 16370730339620528088 13402501 40 18060135461836350712 13540713 4 18267887037037776399 13583140 156 18059579156645579494 13965767 371 17823698564399879175 14178342 30 18187089498079585614 14347329 18 18342457054305968648 14739800 52 18339626902606219208 14848178 96 18198062486817465113 14932701 244 18200858682926993725 14950920 106 15864365673933390685 15163728 17 18338514123872120161 15198563 99 17913756491383485615 16067689 391 16626904338933648748 16120349 189 18260824848388547509 17980427 26 18121766245616829527 21033648 29 18262530190896626277 21279426 13 18130238077714386782 21304303 282 18336247008558998687 2132832 1 17827074314210685831 21401589 2 18412551989991448761 21639891 77 17753050794237499171 22182313 1 17987539128801995606 23522609 53 17458922530492818908 23559900 14 18054792784328749006 23569914 2 17127567126087737504 283562 15 18335421305512797715 2838139 119 18201427065412864756 3117164 225 18334568006932000930 312425 83 16342592625832637861 3246875 12 18409733920710786585 341906 21 18410294739658555500 376196 1 18268711606644913023 3886686 26 18114736023797800418 4144715 1 18191312774688199144 4371632 12 15049453929671921426 437795 96 17628613539440493144 469060 322 18119833514591296915 474 4 18120377545540572659 508706 21 18270678778590731456 5104073 3 18114182995086255755 57527585 21 16558481819903441009 6328613 192 18335712615979576830 6371380 46 18265619775979979534 6695519 79 18050034137823531385 7064713 232 18261112967457780972 7288768 16 18334293128892635395 7808743 9 18409168826592608400 9849439 229 18265051328368068985 9896288 288 18187653551897897954 9981440 41 18408605842733357147 > 515.24 13.19 4.26 1.58 12.21 0.2 0.2 -15.18 -1.74 -6.72 -0.99 1.22 -0.14 1.85 > 1132.429 > 279.6 > 2 5 10 $$$$