71797 -OEChem-10101914453D 61 63 0 1 0 0 0 0 0999 V2000 1.0038 0.1304 0.9373 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -3.3447 -1.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -0.6489 -0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -2.6460 0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 -1.4561 1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 -2.0399 0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 -1.8389 -0.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4987 1.2956 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -1.6865 1.1186 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1503 -1.0065 -0.1933 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8280 0.2618 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 -2.5339 0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5316 -2.8040 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 0.3377 1.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 1.5319 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 -1.5521 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 -1.3528 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 -1.0457 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 -0.6769 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 0.0649 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 0.7703 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8031 1.0888 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3314 2.3712 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 1.7495 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 1.1043 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 2.3485 2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 2.6052 -2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 3.0902 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 2.4449 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 3.4378 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -2.0545 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 -0.8451 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 -3.4448 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 1.1841 2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 0.4834 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -0.5732 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 2.4294 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 1.5233 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 1.6456 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -1.7002 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9567 -1.9321 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 -1.3510 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 -1.2407 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 -0.7580 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7397 -0.2572 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 0.1976 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 0.3389 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8372 0.7559 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 3.3196 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4015 2.1666 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 1.4884 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 0.3387 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5487 2.1076 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3084 3.1123 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5584 2.7788 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4856 3.5520 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4604 1.8284 -2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 2.6785 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 3.8631 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3498 2.7158 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 4.4816 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 40 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 71797 > 1.2 > 7 12 27 8 66 63 28 99 90 16 54 31 69 72 53 96 71 73 88 64 57 82 89 97 10 49 87 85 42 95 68 58 18 38 100 17 29 86 70 102 79 43 91 84 61 59 65 48 35 47 13 76 52 94 40 19 98 11 45 67 22 14 78 93 33 9 77 5 4 80 41 15 46 24 92 3 37 101 62 104 2 55 32 34 103 36 50 20 75 39 60 23 56 21 51 44 74 83 81 1 30 6 26 25 > 32 1 -0.45 10 0.36 11 0.23 12 0.28 13 0.58 16 0.66 17 0.57 18 0.28 19 0.2 2 -0.57 20 0.27 21 -0.14 22 0.27 23 0.27 24 -0.15 25 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 4 -0.57 40 0.37 5 -0.57 51 0.15 52 0.15 59 0.15 6 -0.59 60 0.15 61 0.15 7 -0.65 8 -0.81 9 0.44 > 11.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 3 11 14 15 hydrophobe 4 6 9 12 13 rings 6 21 24 25 28 29 30 rings 7 1 6 9 10 11 12 13 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0001187500000007 > 71.6753 > 49.404 > 10673678 19 18411982438304047583 10906281 52 18202010889239829643 11007060 377 18186803600119601187 11135609 187 18342455993248573480 11456790 92 17749102250344256864 12422481 6 17603308150240098293 13690498 29 17630879620278555879 13782708 43 11527943452566050253 14790565 3 18340774758243499057 14931854 50 17988375874895481240 15082195 135 18200027335475815042 15183329 4 18412263943282693269 15840311 113 18337962186462908477 17686467 74 18040720282462449185 20058555 10 18408602561162188349 20511986 3 18342450487274170092 20567600 75 12175619555920694851 20715895 44 18410572916511703028 21033648 29 17458352970120231770 21033650 10 15554453955986026347 21298829 104 18337674213143065740 21304253 335 18187089455018779830 21814621 53 17023749983803271769 23569914 2 17026517523179747677 2748736 6 18411411843277366036 2838139 119 18334007289649124558 4169191 19 18410291411006523901 5104073 3 17967532402132775962 56633871 153 11386633148954883792 6036956 94 17399523810777409684 6328613 192 18343022168864683345 > 582.82 18 4.11 1.52 3.11 0.31 -0.18 18.7 2.07 -1.99 0.88 1.89 0.58 0.05 > 1195.777 > 339.3 > 2 5 10 $$$$