5283209 -OEChem-03282421483D 56 56 0 1 0 0 0 0 0999 V2000 1.4631 1.8762 -0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 0.8981 1.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 -2.8620 -0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 -3.3140 1.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 1.9316 -0.4475 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7997 2.6772 0.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3882 0.6309 0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2909 2.1570 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 2.8225 2.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -0.1564 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 2.3651 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -1.1016 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 1.1278 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 1.2293 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -1.4879 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 2.3683 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 2.4496 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -2.9013 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 3.6046 -2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 -3.3180 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -2.4758 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 -2.8701 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -2.6631 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -2.9879 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 2.4993 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 3.7547 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 0.0101 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 1.0722 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 2.3253 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 3.7230 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 0.0691 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5480 0.0442 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 2.8994 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -1.6128 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 0.2876 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 0.8794 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 1.3696 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 0.2794 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -0.7887 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -1.4366 -2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 2.2126 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 3.3269 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 2.5806 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3004 1.5117 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -3.6703 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 4.5613 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 3.4905 -3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0867 3.6424 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -4.3916 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 -1.4098 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.6076 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 -2.2721 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -3.9183 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -3.3215 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 -1.6247 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7878 -3.0668 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 5283209 > 1.4 > 5 107 122 6 22 10 106 141 114 75 59 19 80 124 92 125 131 16 105 88 42 90 69 140 83 64 43 94 93 76 60 119 61 55 101 129 120 130 49 118 121 74 133 139 32 117 37 116 51 138 70 46 35 66 41 3 47 89 84 108 87 72 111 143 53 132 79 123 33 68 67 62 142 98 50 57 85 109 86 4 112 144 29 137 96 113 134 8 18 104 58 28 97 99 34 30 82 7 31 14 12 9 24 11 102 127 63 20 81 135 23 91 48 26 40 1 54 78 128 71 100 39 21 73 45 38 36 115 13 110 136 25 56 65 27 2 77 126 15 52 95 103 44 17 > 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 15 0.28 18 -0.29 2 -0.68 20 -0.29 21 0.14 23 0.06 24 0.66 25 0.1 26 0.1 3 -0.65 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.57 45 0.15 49 0.15 5 -0.05 56 0.5 6 -0.05 7 0.51 8 0.23 9 -0.29 > 14.6 > 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 20 21 22 23 hydrophobe 5 11 13 14 16 17 hydrophobe > 24 > 2 > 1 > 3 > 0 > 0 > 1 > 1 > 00509D8900000005 > 16.6808 > 45.73 > 10688039 33 18045789150059744339 13122387 1 17981065019385180722 13402501 40 18053951928531595274 14251757 17 18411703145270865351 14725015 67 18194390319633367890 15322687 12 17973996263831332189 19026451 147 17768509621973463479 19930381 70 17697045003779216603 20764821 26 18270701829854172026 21285901 2 17979351181584198803 238 59 17756154388157953141 3052486 1 18336838532955882106 463206 1 18270964527059959984 508706 21 18407760356671775335 > 470.43 7.92 6.08 2.14 2.89 4.93 -0.21 -3.13 -5.4 3.37 1.31 1.13 -1.3 2.57 > 905.156 > 285.2 > 2 5 10 $$$$