19649 -OEChem-11151304243D 79 81 0 1 0 0 0 0 0999 V2000 0.3936 0.5863 0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 2.7985 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 0.3073 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -0.5281 1.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 2.7651 -1.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 2.5544 1.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.1693 -1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 1.5039 1.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 -3.7166 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 -3.9859 0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 3.4286 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -0.6993 3.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -1.0970 -1.9497 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 -0.1611 -0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 -0.9609 -1.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 -2.9783 -0.7533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -2.5357 -2.8938 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8030 -0.5724 1.5462 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1743 -0.2516 -0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 1.3835 0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7245 0.6485 -0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4313 2.7430 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4854 1.4254 -0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1447 -0.7465 -0.7712 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6491 1.1951 0.7832 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6194 -0.8039 -1.1786 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1899 3.6182 -0.0926 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1222 1.1431 0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5389 -0.2534 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5901 -0.1630 0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4460 -1.3187 -0.0072 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6294 -2.6132 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8939 -2.8955 1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1188 -1.6623 1.6757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1724 4.8945 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 3.1846 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -1.8734 3.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -2.1422 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 0.2717 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -0.3229 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 1.3096 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 1.3261 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.0944 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -1.4221 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 0.6533 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -0.2608 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 3.8757 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 1.8927 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -0.9660 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 0.6661 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2578 -1.5154 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -2.5667 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -3.2104 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -1.4283 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 5.4573 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 4.6775 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 5.5333 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 3.2679 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 1.9593 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 3.0626 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 -1.7105 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -2.5056 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 0.9309 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 -2.0385 3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -2.7144 3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -3.5828 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 -4.2877 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3822 0.4010 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 1.1607 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5157 0.2439 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -0.5588 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -3.7640 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -2.8734 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -2.0172 -3.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 -3.3485 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 -0.6565 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6508 -0.6799 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.3740 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 -0.0725 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 22 1 0 0 0 0 5 59 1 0 0 0 0 6 25 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 62 1 0 0 0 0 8 28 1 0 0 0 0 8 63 1 0 0 0 0 9 32 1 0 0 0 0 9 66 1 0 0 0 0 10 33 1 0 0 0 0 10 67 1 0 0 0 0 11 36 2 0 0 0 0 12 37 1 0 0 0 0 12 71 1 0 0 0 0 13 24 1 0 0 0 0 13 38 2 0 0 0 0 14 29 1 0 0 0 0 14 40 2 0 0 0 0 15 31 1 0 0 0 0 15 39 1 0 0 0 0 15 61 1 0 0 0 0 16 38 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 17 38 1 0 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 40 1 0 0 0 0 18 76 1 0 0 0 0 18 77 1 0 0 0 0 19 40 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 35 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 37 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 19649 > 1.2 > 3 25 54 29 12 50 41 13 58 52 45 38 61 44 39 57 59 34 42 27 40 10 17 32 51 24 47 31 11 18 15 46 7 48 60 9 35 20 37 8 19 53 30 62 43 36 23 55 4 5 56 14 22 26 16 49 21 1 28 33 2 6 > 56 1 -0.56 10 -0.68 11 -0.57 12 -0.68 13 -0.7 14 -0.7 15 -0.9 16 -0.85 17 -0.85 18 -0.85 19 -0.85 2 -0.56 20 0.28 21 0.28 22 0.34 23 0.56 24 0.25 25 0.28 26 0.28 27 0.28 28 0.28 29 0.25 3 -0.56 30 0.56 31 0.27 32 0.28 33 0.28 34 0.28 36 0.45 37 0.28 38 0.55 39 0.27 4 -0.56 40 0.55 5 -0.68 58 0.06 59 0.4 6 -0.68 60 0.4 61 0.36 62 0.4 63 0.4 66 0.4 67 0.4 7 -0.68 71 0.4 72 0.4 73 0.4 74 0.4 75 0.4 76 0.4 77 0.4 78 0.4 79 0.4 8 -0.68 9 -0.68 > 12.4 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 12 donor 1 15 cation 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 13 16 17 38 cation 4 14 18 19 40 cation 5 2 20 22 23 27 rings 6 21 24 25 26 28 29 rings 6 4 30 31 32 33 34 rings > 40 > 15 > 0 > 0 > 0 > 0 > 1 > 4 > 00004CC100000003 > 124.7404 > 152.516 > 10906281 52 18337124435859544613 11828532 37 17535192473694026547 12107698 1 18335417993628119624 12128747 34 18262798463502818414 12156800 1 17193414626568635591 12202916 173 18411977001240246911 12422481 6 17916869148735297934 12553582 1 18194146164244189757 12597179 24 18268146453019444468 12788726 201 18114174211909712433 13402501 40 18342739615312773293 13782708 43 18130790083875009118 13811026 1 18339071696695402167 140371 6 18338521940987373053 14117953 113 18342175587929170781 14659021 117 18407757053636001465 14725015 67 18336545032007361331 15361156 5 18262808478764867284 16993438 75 18341047415520612380 19315092 285 17058926852447060843 20642791 13 18270123405703418949 20764821 26 18191049947794862535 21033648 29 17988910160036488648 23559900 14 18263637544960871345 3383291 50 18334582360865600603 354706 109 18198598038990129753 4073 2 18341051822721534080 4280585 95 18335697282118401501 4403749 210 18272639157006115252 508706 21 18411710863184924886 57527452 28 16845286190252329079 6004065 56 18126837421335737087 6669772 16 18048598123538715685 7226269 152 18040151829395145579 > 717.88 13.42 5.04 2.11 23.11 2.71 0.83 -2.26 0.27 -6.88 -0.55 -0.44 -1.6 1.63 > 1491.828 > 400.9 > 2 5 10 $$$$