70034501 -OEChem-05092409413D 81 84 0 1 0 0 0 0 0999 V2000 -1.9003 1.3784 -4.7762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 -0.1277 1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9008 0.5024 0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -2.4935 2.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 1.5096 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 -3.0872 0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 4.1600 0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -0.8055 -2.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.0006 -2.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2173 -1.7590 0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -0.9996 1.8248 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6448 -1.5757 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 -2.4369 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -0.9570 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -1.5230 0.9203 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6630 0.6984 0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8438 -0.2907 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 0.2014 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -1.2129 2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9419 -2.4098 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 -1.9523 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -2.1785 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 2.1491 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -1.3188 -2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 0.8965 -2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -0.5984 -3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 0.4989 -3.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 2.4840 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -2.1676 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 3.1490 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 3.8188 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 4.4838 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 4.8187 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -0.6143 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -1.4499 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 1.5902 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 0.6012 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 -1.0699 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5573 -1.9629 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 5.5469 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 0.9812 1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1423 0.1457 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5181 -1.6970 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -1.9256 -2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8114 -2.8497 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -3.3291 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 -1.8612 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 0.6435 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0891 -0.5307 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 0.3459 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 -0.5375 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1718 -0.7008 2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1237 -2.1077 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2295 -2.6715 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7786 -1.8653 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8176 -3.3436 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 -3.2327 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -1.6928 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0759 -2.1989 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 1.7771 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 -0.9195 -4.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9792 1.2883 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 2.9034 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 5.2616 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -0.3266 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 5.8751 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -2.4063 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 0.5723 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 2.0229 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 2.1683 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 1.2627 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -3.0111 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5909 -1.8522 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 6.1215 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 5.9531 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 5.6351 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 1.9284 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1665 0.4544 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2140 -2.3584 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 -0.6677 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -0.9656 -3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 62 1 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 36 1 0 0 0 0 6 29 2 0 0 0 0 7 31 1 0 0 0 0 7 40 1 0 0 0 0 8 44 1 0 0 0 0 8 81 1 0 0 0 0 9 44 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 29 1 0 0 0 0 11 34 1 0 0 0 0 11 65 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 25 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 29 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 24 59 1 0 0 0 0 25 27 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 28 31 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 41 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 42 2 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > 70034501 > 1.4 > 5 17 15 32 22 23 8 30 18 31 27 19 10 16 6 13 21 7 33 28 3 1 9 24 11 26 20 14 29 4 12 25 2 > 54 1 -0.18 10 -0.48 11 -0.55 13 0.3 14 0.12 15 0.34 16 0.57 17 0.28 18 -0.14 2 -0.56 21 0.57 22 0.06 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.08 29 0.57 3 -0.68 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.12 35 -0.15 36 0.28 37 -0.15 38 -0.14 39 0.14 4 -0.57 40 0.28 41 -0.15 42 -0.15 43 0.06 44 0.66 5 -0.36 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.4 63 0.15 64 0.15 65 0.37 66 0.15 67 0.15 7 -0.36 71 0.15 77 0.15 78 0.15 8 -0.65 81 0.5 9 -0.57 > 13.8 > 16 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 19 20 hydrophobe 3 8 9 44 anion 6 14 18 24 25 26 27 rings 6 23 28 30 31 32 33 rings 6 34 35 37 38 41 42 rings 7 2 10 14 15 16 18 21 rings > 44 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 042CA44500000005 > 163.8917 > 81.295 > 10290309 65 17750216033611372291 10581848 127 17387981863404892701 10581848 31 18187646864701811037 11135926 11 17905591547995558576 11331351 85 17988926678037720793 11513181 2 17834963348668641827 12166972 35 17313095337976451642 12422481 6 17489591151673920429 13782708 43 17896594167188361547 14040221 97 17534341430013407060 14068700 675 18334017198228171414 14092694 8 17560784525773386094 14955137 171 18411135857268561227 15001296 14 16516258460621391070 15160629 131 18058455472878435252 15361156 5 18200877267488190868 15927050 60 17689154938644959002 15968369 153 18272928319557704152 22223350 30 17608385858351926291 23536364 44 18262506022767115524 3552219 110 17896056385610906371 469060 322 16950568718909513091 513202 73 18059289864411373214 > 850.45 14.7 5.45 3.37 6.27 9 -4.73 -13.3 0.59 1.17 1.77 -0.91 -0.74 2.9 > 1807.632 > 473.2 > 2 5 10 $$$$