69590777 -OEChem-04252423593D 50 53 0 1 0 0 0 0 0999 V2000 3.5375 3.6240 0.1068 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 1.9738 1.2299 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 -2.6445 0.3149 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5916 -1.0582 0.7181 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0425 -1.5253 -1.3273 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -2.1263 -1.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -5.0184 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -3.6665 -0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 3.5005 -0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 -0.4276 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 -0.8212 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -3.1467 -0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3816 1.8913 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 3.4615 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 0.9343 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 3.8483 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -1.4328 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -2.7175 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 0.1390 -1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 4.1347 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 2.3532 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 1.4939 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 1.4101 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 -3.9491 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 0.0778 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 1.8310 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 5.4517 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 -0.4126 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 -0.8336 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 0.9197 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 -1.3873 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 -5.8773 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -3.7765 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7415 1.2400 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 4.9060 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 3.2884 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -1.1339 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -3.4741 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -0.1621 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 2.2256 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 -0.3204 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 2.8647 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 6.1797 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 5.8475 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 5.3704 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 -1.8683 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 1.2568 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 -6.6861 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -6.3110 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -5.3232 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 24 1 0 0 0 0 7 32 1 0 0 0 0 8 24 2 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 29 1 0 0 0 0 25 41 1 0 0 0 0 26 30 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 69590777 > 1 > 1 51 11 104 17 28 58 98 95 96 113 13 60 26 112 5 100 83 53 108 23 47 52 6 78 82 72 40 19 10 80 54 86 93 87 71 115 9 88 102 81 92 45 68 107 31 84 34 24 20 75 46 57 42 55 48 2 110 39 74 90 67 41 38 79 18 36 15 50 63 44 59 66 35 43 97 114 16 7 76 33 56 89 4 32 70 62 85 22 8 109 25 106 21 116 73 103 29 65 69 14 77 91 49 61 3 105 64 94 30 37 99 101 12 27 111 > 41 1 -0.33 10 0.03 11 0.08 12 0.48 13 0.1 14 -0.14 15 -0.15 16 0.41 17 -0.18 18 -0.29 19 -0.15 2 -0.08 20 0.05 21 0.33 22 -0.15 23 0.05 24 0.66 25 -0.15 26 -0.15 27 0.18 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 1.16 32 0.28 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.34 6 -0.36 7 -0.43 8 -0.57 9 -0.57 > 7.4 > 7 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 2 9 14 20 21 rings 6 10 11 13 15 19 22 rings 6 23 25 26 28 29 30 rings 6 6 10 11 12 17 18 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0425DEF900000001 > 72.8973 > 35.567 > 10074138 170 17550632919724682768 10316853 100 17979644751025297687 10928967 22 17908728153598723898 11014199 57 17906739107237312810 11285246 1 17753344066575923987 114674 6 18270405021897169708 13150687 139 17899998307108100108 1361 2 18267584796167742483 15110567 62 18339929332438456353 15320467 1 18122342647038471619 15483637 11 17329710332402317938 15484559 13 18269279122016487022 15721738 15 18045482154862316415 15968369 26 18263060219935987731 16728300 4 17826195633471104160 17492 89 18266458689944441298 19930381 70 18410855464676408233 20764821 26 17617935180894131623 20775530 9 17980767030359053782 21133410 58 18191567835495493135 21315759 227 18191576450502718790 23516275 137 16410458022557137708 23559900 14 18267018362594819817 25222932 49 18200027477099213541 325973 47 18409451345436841299 345986 75 17775573039606117881 3882209 13 17687427240758776611 404807 78 17534921980030202746 463206 1 18050573941011276937 4756261 7 18191560031761190602 5309563 4 18341050731066364557 613672 6 18051953845478975692 6433294 58 18411982494038330347 9831232 110 18263081184415118743 > 621.83 10.79 8.26 1.29 19.45 3.43 -0.19 7.07 -0.7 -5.95 0.67 -1.07 -0.06 -0.07 > 1334.135 > 351.1 > 2 5 10 $$$$