6442739 -OEChem-05082423133D 55 54 0 1 0 0 0 0 0999 V2000 2.1149 -4.1783 0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 2.9410 -1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 3.9650 -2.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -2.1229 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 -0.5965 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 -2.7604 0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1736 -0.0526 1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -2.2690 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 1.4627 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8592 -1.6680 -1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 2.8922 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -1.3590 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 2.1624 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 2.5182 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 2.5459 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 -2.5090 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 0.7504 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 1.9474 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 -2.0685 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 -2.8322 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 -0.3940 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 -1.5950 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 3.2203 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 -2.5762 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 -2.4017 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -0.3200 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 -0.1338 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 -2.5676 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -0.4871 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -0.3464 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -2.4281 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 1.7897 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 1.8287 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 1.9292 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 -1.3877 -2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 2.6604 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 3.9773 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -0.4916 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.0406 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 1.0795 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 2.4133 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -4.5517 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 2.7881 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 1.4395 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 3.4229 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -3.1016 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 0.4584 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2261 1.0328 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 2.3830 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -2.7480 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -1.2289 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -3.6879 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5750 -0.2254 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 -2.3163 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 3.4041 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 42 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 6442739 > 1.6 > 6 54 98 68 2 35 80 93 95 85 96 58 5 74 33 59 34 24 47 32 48 15 57 100 52 17 38 99 53 45 7 10 91 39 87 67 83 69 44 65 78 55 36 63 23 94 60 22 26 28 77 51 75 11 16 92 43 13 70 88 89 3 82 97 20 50 86 73 25 76 72 18 84 46 29 19 90 56 81 64 21 12 9 1 42 37 49 27 79 31 61 14 40 8 71 41 30 62 4 66 > 28 1 -0.68 10 -0.29 12 0.28 13 0.14 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 31 0.15 35 0.15 42 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.42 8 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 11 13 14 15 hydrophobe > 23 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 00624EF300000006 > 12.842 > 35.578 > 11513181 2 17631727167005950447 12100795 323 18200017444139908210 12403259 226 17548984351571318383 12422481 6 18199445733091689002 14251764 38 17843677768913970235 20765182 5 17694765721128947520 21315764 21 17396938785645424693 21421861 104 18192174744074523321 3052486 1 18410865373630099556 35225 105 16521854691090417910 445580 8 18126851718480044306 474144 1 18117558646239297044 4742675 86 17697273449110481002 > 455.72 7.93 5.86 1.98 1.56 1.28 0.39 -0.37 -4.81 -1.62 2.09 -1.64 0.87 -1.09 > 861.569 > 279.5 > 2 5 10 $$$$