55439071 -OEChem-04262419013D 45 47 0 0 0 0 0 0 0999 V2000 -2.6984 3.8751 -0.5833 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 0.4838 -1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 0.3334 0.8965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -1.9123 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 0.3056 -0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 0.8833 0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 -0.8193 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 1.2950 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 -0.4332 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5904 0.4203 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 2.6517 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -2.1024 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 -1.3699 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 0.4041 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 -3.0219 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -2.6642 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 0.4766 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 -0.7257 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 1.6851 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 5.3207 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -0.7197 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 1.6912 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 0.4889 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 -2.8574 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -3.6889 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 1.3544 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 -0.4110 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 2.9802 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 2.6847 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 -2.3890 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -1.1018 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 -4.0343 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 -3.4010 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 2.6251 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 -1.6477 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 5.5233 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 5.1647 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 6.1921 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 2.6322 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 0.4939 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -3.5039 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -2.3522 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 -3.0505 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -4.2013 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -4.4351 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 55439071 > 0.8 > 1 180 92 162 47 137 106 66 115 192 185 149 61 80 172 175 54 102 123 104 173 116 170 43 182 152 181 87 121 179 109 15 39 44 187 56 125 107 29 171 169 70 200 184 41 198 105 159 122 161 196 55 50 72 90 34 94 76 73 14 124 99 113 86 53 118 52 48 154 168 40 101 164 98 67 57 88 150 126 111 103 138 27 129 158 95 16 163 127 193 28 188 22 177 147 197 194 143 24 120 135 60 64 139 51 160 81 117 11 36 144 128 17 45 110 136 58 37 59 31 35 69 112 119 186 79 26 33 49 38 166 151 156 133 191 145 68 75 165 132 142 5 84 42 83 65 82 176 19 155 20 13 30 167 85 93 174 114 153 108 18 8 63 134 189 157 77 25 21 130 74 78 96 190 32 141 131 100 46 62 91 12 140 183 2 10 146 6 178 89 199 148 23 195 3 7 97 71 4 9 > 32 1 -0.46 10 0.32 11 0.41 12 -0.15 13 -0.15 14 0.66 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.23 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.36 40 0.15 5 0.05 6 -0.57 7 -0.15 8 0.01 9 0.23 > 8 > 7 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 6 8 cation 5 5 6 7 8 9 rings 6 17 18 19 21 22 23 rings 6 7 9 12 13 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 034DEEDF00000001 > 62.7971 > 35.629 > 10616163 171 18412547599934024191 1100329 8 17618504727917014470 11045515 52 18115582789885619117 12107183 9 17906170651114167466 12553582 1 18266752448654128471 12596602 18 17417541314178605059 12788726 201 18262533579309103972 12930653 34 18411696548174692630 13583140 156 18131056118022544360 14178342 30 18335980879141057996 14341114 328 18130511945687051786 14394314 77 18339082700501763491 14787075 74 17986107629113520674 15183329 4 8502114958165892456 17349148 13 17822010951717049658 17492 89 18410857629472359346 1813 80 17603873324875633583 20600515 1 18128838467989818677 21065198 57 18265896852587866804 21065199 12 18341050735788781628 21673915 165 18411418453327291806 21796203 349 17612910344162332851 22393880 68 18340495448326178558 23522609 53 17678762050804676180 23558518 356 18188215290500820096 23559900 14 18411414003598469088 392239 28 18199751512750159762 4409770 3 18334850577304888813 463206 1 18118688957368209875 469060 322 18267317584677254153 5104073 3 18343577426726467042 532947 4 16898493413077079991 6004065 56 18049716618959376263 6371380 46 17474384674054779334 6823239 73 18058463006351610950 7097593 13 18265901246165272430 90316 7 18339658801576706973 9709674 26 18198908015432834270 > 490.77 10.74 5.26 0.97 7.45 4.38 -0.03 -2.93 2.66 -4.78 -0.43 -0.11 0.01 0.34 > 1035.44 > 279 > 2 5 10 $$$$