5283208 -OEChem-05092403413D 59 58 0 1 0 0 0 0 0999 V2000 3.1433 2.8338 0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 0.9514 1.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 -3.2301 -1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 0.0389 1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 -1.9267 2.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 1.8909 1.4495 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4929 0.6269 1.3219 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1199 1.7249 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.4051 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 2.2021 -2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 3.4097 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 2.8762 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 1.2138 -2.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 3.6280 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 -0.0746 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 -2.1292 -1.4057 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0006 -1.3578 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -2.6356 -1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 1.0313 -4.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -2.1903 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 -3.5791 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 -2.2334 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -3.3802 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -1.0324 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -1.0637 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 2.3249 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -0.0601 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 0.8431 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 1.4961 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 1.4362 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 2.7430 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8041 1.8339 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 3.1662 -3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 4.3800 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 3.1243 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 3.0988 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 1.5703 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 0.2425 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 4.4315 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 0.4965 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 -1.4646 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -3.1884 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -1.7729 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -1.9149 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -1.2675 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -2.1706 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 0.6458 -4.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 0.3199 -4.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 1.9799 -4.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 3.6789 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 -4.4796 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -3.1582 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -2.2655 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 1.3859 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 -4.1297 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 -1.0059 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -0.1098 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 -3.6357 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 0.0520 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 50 1 0 0 0 0 2 7 1 0 0 0 0 2 54 1 0 0 0 0 3 16 1 0 0 0 0 3 58 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 M END > 5283208 > 1.6 > 1 108 79 119 42 50 95 29 57 110 85 63 33 53 4 74 44 43 94 12 106 20 8 97 34 13 125 26 27 93 72 123 54 124 78 45 68 104 122 113 109 21 16 91 2 84 117 99 111 83 60 17 115 89 80 87 86 82 40 58 90 96 77 51 102 61 55 103 56 67 105 81 38 24 30 39 14 69 112 31 18 116 64 101 107 7 100 88 22 32 49 114 65 76 36 66 47 3 5 126 25 35 73 120 10 118 46 75 70 52 121 92 37 15 23 9 59 48 62 98 6 71 19 41 28 11 > 30 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 16 0.42 17 -0.29 18 0.14 2 -0.68 20 0.14 21 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 36 0.15 39 0.15 4 -0.65 40 0.15 44 0.15 5 -0.57 50 0.4 51 0.15 54 0.4 55 0.15 58 0.4 59 0.5 6 0.28 7 0.42 8 0.14 > 15 > 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 22 23 24 hydrophobe 5 9 10 11 13 14 hydrophobe > 25 > 2 > 1 > 3 > 0 > 0 > 1 > 1 > 00509D8800000001 > 19.1189 > 60.965 > 10764073 3 17267816190561372249 12156800 1 16691106995483847053 12539745 222 17823146631808731574 12539773 59 15955831083210907899 13075007 39 17900852592702173995 13402501 40 18409721859614015433 14279260 333 16684863792236853478 15324115 91 16595594525419414765 17921350 177 18117248511066886496 19319366 153 16319221161901504601 20587220 17 17489592217142587929 20764821 26 18341036484770652894 238 59 17982413136536100318 3493558 16 17693931200414973175 437795 51 18120079599644422797 4409770 3 18266439049591486968 463206 1 17045422264224640800 5283178 26 18266737076897584449 > 485.14 8.12 5.65 3.42 0.75 0.06 -3.11 1.87 2.51 -1.06 0.03 5.24 -0.71 5.61 > 920.341 > 297 > 2 5 10 $$$$