15289642 -OEChem-04232408563D 36 37 0 1 0 0 0 0 0999 V2000 0.4080 -2.5476 -0.9183 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -1.5571 -0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 0.9181 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 0.7159 -1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 0.1514 -0.1632 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0457 1.6007 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 1.9749 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 0.7446 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -0.6205 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -0.3713 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -0.4070 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -1.2343 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.6449 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 0.0486 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.0053 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 0.8737 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 0.2941 0.4984 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5505 -0.8795 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 0.6557 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 0.1233 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 1.6880 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 2.2617 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7839 2.8705 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 2.1670 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 0.7533 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 0.6376 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -0.3348 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 -1.6912 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 1.2946 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 1.1728 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -1.6515 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 1.6990 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4752 -1.7524 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 -1.1829 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6085 -0.6012 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7349 1.1506 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 19 1 0 0 0 0 3 36 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 15289642 > 0.6 > 1 180 43 161 125 152 165 198 178 150 144 115 151 205 6 206 73 181 197 157 168 99 184 186 65 71 107 170 83 81 124 68 29 169 204 116 140 127 190 207 193 174 143 132 160 162 51 141 209 91 72 154 114 210 185 159 129 176 26 192 134 52 122 142 82 19 199 77 110 155 104 49 145 109 96 201 188 177 18 16 166 126 39 158 153 119 48 179 89 196 111 120 37 90 148 149 182 203 66 164 133 38 147 15 20 41 75 183 172 54 131 8 105 113 40 156 80 117 100 92 12 187 138 194 4 135 101 47 175 23 173 139 97 189 69 60 44 13 5 42 53 112 35 55 70 76 123 171 136 7 14 50 58 118 67 63 93 31 2 208 103 56 98 84 22 62 191 86 137 95 202 34 17 195 130 163 74 78 61 33 121 45 46 102 79 11 128 21 57 28 167 106 200 3 27 24 94 85 10 30 36 59 146 64 88 108 25 9 87 32 > 20 1 -0.18 10 0.45 11 -0.14 12 0.18 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 0.2 19 0.66 2 -0.57 29 0.15 3 -0.65 31 0.15 32 0.15 36 0.5 4 -0.57 5 0.06 8 0.06 9 0.14 > 4.8 > 7 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 19 anion 5 5 6 7 8 10 rings 6 11 12 13 14 15 16 rings > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 00E94D2A00000001 > 39.4484 > 35.581 > 106641 1 12035746305259094213 11128504 68 17632859758551006240 11595378 159 14201385050238190381 11796584 16 12607407676364305965 12251169 10 12468637252965514858 12403259 415 18113908164423685041 12596602 18 12107798392895955733 12670546 177 18202275931360007365 12788726 201 16916247514925056368 12969540 114 18338786896833625805 13288520 33 13973966510909502353 13544653 18 9655580703442580346 13583140 156 17967541198167392474 13760787 5 18059860553874509435 14251757 5 17771612731656222399 14251764 38 17894917321192394108 14252887 29 8358265856167641016 14911166 2 17917706916085981617 15209294 21 15285350692062801573 15238133 3 15864068772045719196 16752209 62 17775003444936856058 17349148 13 17704077253017812814 1813 80 15123510315289575856 18186145 218 18272647986788631800 192875 21 18060700563894915024 19489759 90 16660363705589012737 19862831 5 18272089417960276224 200 152 17775571927003398088 20645476 183 18337387240048878082 20645477 56 18189057649878756296 20645477 70 18341342119508531050 20871999 31 17986949845966466414 21033648 29 18113896099913791904 212916 134 15864066580989944753 21637258 2 13183014095121425405 23114952 82 18123181299917127807 231179 274 18113617872206163290 23227448 37 17969225718526340364 23379529 103 15766932558981260151 23402539 116 17632301159441523976 23402655 69 18412268350372423204 23557571 272 17676499324045036907 23559900 14 18116145571892334474 25147074 1 17558555703739225483 2748010 2 17700112581560116163 2838139 119 17749654234508089413 33382 64 12967133825955260405 3545911 37 18339088189353695656 3759504 43 18335139842492411683 4028521 119 18259985985240252216 463206 1 16128661825500733702 5104073 3 16733261253707569433 633830 44 17987534653118947191 > 375.27 10.99 1.84 1.31 0.19 0.73 0.12 -3.33 3.41 1.27 0.4 -1.25 -0.26 0.37 > 781.894 > 215 > 2 5 10 $$$$