16062590 -OEChem-05052423563D 76 76 0 1 0 0 0 0 0999 V2000 5.1162 2.8774 -0.6042 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 4.2935 -0.2446 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.8184 -1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 0.1681 2.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 -0.3811 1.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 2.1372 -2.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 3.1076 1.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -1.9395 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -1.2692 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 1.0624 -1.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 0.9709 0.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 2.4423 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -1.4525 0.7370 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6674 -1.6755 -0.6066 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7398 -2.2060 0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8859 -3.5519 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -4.3019 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 0.6673 0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5325 -3.1510 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -1.5613 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 0.0621 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -0.0299 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 -0.3488 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 -1.2283 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -4.5365 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 -3.5228 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 2.3782 0.6925 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2417 -3.4834 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 1.0544 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 -0.3753 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 2.6306 -0.1731 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5268 1.9301 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 2.6703 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 3.2745 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 4.1064 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -2.0477 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 -1.0785 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 -2.2983 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -4.1858 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -3.4282 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -5.2748 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 1.5407 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -2.5825 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -3.8048 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 -3.4117 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 -0.8226 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 -1.1638 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -0.2320 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -1.1997 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 -1.9186 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 0.5988 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 -3.6104 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -5.0193 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -5.1966 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 -2.7456 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 -4.2088 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -3.1066 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2607 2.5389 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 0.7290 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -2.8147 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -3.4110 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -4.5103 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 1.9773 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4902 0.6242 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 1.3182 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3784 0.4615 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3002 -0.7469 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 -1.1836 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 2.1855 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 2.0895 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 3.1609 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 4.3260 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 4.6439 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 4.5900 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 1.6994 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 5.6337 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 75 1 0 0 0 0 2 35 1 0 0 0 0 2 76 1 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 32 2 0 0 0 0 7 33 2 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 43 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 10 51 1 0 0 0 0 11 22 1 0 0 0 0 11 27 1 0 0 0 0 11 59 1 0 0 0 0 12 31 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 28 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 21 46 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 58 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 69 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 16062590 > 1 > 1 118 46 84 114 113 54 86 42 49 47 117 33 92 88 19 28 106 99 90 58 71 50 13 21 31 97 7 89 37 79 110 20 48 119 94 101 109 53 16 61 100 104 80 6 116 85 67 52 57 8 62 120 96 98 55 41 30 82 35 66 23 65 36 83 10 81 17 40 74 111 43 22 103 26 5 18 87 29 4 34 12 76 59 107 64 95 63 73 11 38 77 69 25 75 45 72 39 60 105 51 2 32 108 68 115 44 70 93 56 78 3 9 112 102 27 91 14 15 24 > 31 1 -0.41 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 18 0.36 2 -0.41 20 0.57 22 0.57 23 0.57 27 0.36 3 -0.57 31 0.36 32 0.57 33 0.57 34 0.23 35 0.23 4 -0.57 43 0.37 47 0.37 5 -0.57 51 0.37 59 0.37 6 -0.57 7 -0.57 70 0.37 75 0.18 76 0.18 8 -0.73 9 -0.73 > 9 > 14 1 10 donor 1 11 donor 1 12 donor 1 24 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 17 25 26 hydrophobe 3 21 29 30 hydrophobe > 35 > 6 > 0 > 0 > 0 > 0 > 1 > 32 > 00F5187E00000001 > 96.6744 > 71.06 > 11285246 1 17048546019709540718 11513181 2 18272651259453680166 12633257 1 18336809974932120562 13140716 1 18192413380778248904 13402501 40 18410005507749277712 14251757 5 18194704595839794598 14725015 67 18193817272411988401 14790565 3 18338240336755415957 16112460 7 18268722761344997963 16728300 4 16884940957038659875 20764821 26 18337379547936206198 20775438 99 17911481524326463823 21033648 29 18267575823617005978 23559900 14 18202001040642722274 3380486 145 18118982501228623281 463206 1 18118399777214115913 > 673.73 9.86 6.87 1.69 0.98 1.11 -0.06 0.31 1.76 -0.78 0.68 0.63 0.16 2.5 > 1322.708 > 406.6 > 2 5 10 $$$$