44601849 -OEChem-04262405193D 48 50 0 0 0 0 0 0 0999 V2000 0.8257 -3.0017 2.9838 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 -4.0428 -1.5133 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 1.0766 0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 3.1260 -1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 2.9556 -1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -1.2602 -1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -1.2769 -1.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -2.4630 -1.1611 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 1.3825 1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 0.7864 2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 0.9795 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -0.2061 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 -0.5871 2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 1.6063 2.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 2.0862 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2688 -0.2849 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -0.7814 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 2.0074 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 0.8220 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -1.1408 2.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 1.0526 2.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 0.5558 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 -1.3870 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 1.0344 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 -0.3209 2.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -1.6401 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 0.1758 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -1.1614 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -2.5210 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 2.4281 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 0.9816 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 2.4718 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -1.2219 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 2.6774 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9207 3.0195 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6635 -1.2017 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 2.8697 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1419 0.7611 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 1.6904 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 1.2023 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 -2.3696 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 -0.7365 3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 -2.6708 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 0.5297 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -0.5202 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -1.8261 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -3.3135 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 4.0645 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 29 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 30 1 0 0 0 0 4 48 1 0 0 0 0 5 30 2 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 8 29 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 21 2 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 26 2 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 46 1 0 0 0 0 M END > 44601849 > 1 > 2 309 85 257 154 217 136 236 139 233 232 160 305 145 214 281 61 251 59 12 246 290 180 279 91 175 127 141 288 300 244 283 108 296 202 306 1 193 142 116 58 172 231 219 135 294 190 4 35 100 51 270 287 218 273 122 78 159 82 150 80 268 216 170 198 234 123 155 292 56 75 191 125 261 308 6 131 26 176 297 238 285 134 286 72 225 5 126 269 93 224 223 302 220 185 178 107 237 90 212 253 11 73 204 276 235 128 38 113 62 32 210 187 248 277 240 211 271 121 230 95 119 226 301 169 278 203 222 241 88 213 229 171 129 87 275 182 101 299 7 86 184 186 289 144 195 15 179 67 183 242 83 227 167 205 98 33 92 258 265 293 63 68 207 165 174 303 79 130 280 66 250 209 50 291 24 111 304 262 39 104 153 282 156 114 81 199 23 263 132 47 147 188 112 266 10 89 55 200 164 245 110 194 146 25 115 103 247 94 29 274 161 27 264 16 208 28 168 18 148 117 149 228 189 102 120 255 163 272 106 137 239 99 84 197 46 151 201 48 49 254 76 97 173 53 3 22 42 157 196 284 124 177 192 118 138 60 77 181 252 166 31 260 221 140 70 96 259 143 71 206 295 44 17 20 54 52 152 43 158 298 37 256 243 45 69 267 57 249 41 65 133 109 307 9 162 19 105 13 74 215 34 14 21 64 30 8 36 40 > 46 1 -0.11 10 -0.14 11 0.08 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.38 20 0.11 21 -0.15 22 -0.15 23 0.3 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.5 3 -0.36 30 0.63 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.06 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.37 48 0.5 5 -0.57 6 -0.55 7 -0.51 8 -0.37 9 0.42 > 9 > 12 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 3 4 5 30 anion 6 10 13 14 20 21 25 rings 6 11 12 15 16 18 19 rings 6 17 22 24 26 27 28 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 02A891F900000002 > 100.9645 > 61.002 > 12107698 1 17968372338948540956 12128747 34 15794514636887402895 12156800 1 17766818891154978448 12166972 35 18128819633972546806 12633257 1 15647617916384713556 12655364 131 18407760336367843202 13165053 68 17676766587133851443 13402501 40 17346301700856355891 13617811 41 18271515434880333069 13642711 20 17895205384906840569 13726171 33 18341623650224949641 14068700 675 17341536233000339430 14114206 34 16701202865731609864 14114211 68 18057911124053579719 14251757 17 17203604921334874875 14931854 50 17704078364945059076 14932702 115 17845099643385587652 15322687 12 18130784581447020021 17357779 13 15482124876569581970 17492 54 17917437548648692384 20691752 17 17843651496530201613 20715895 44 18268994189665014565 20764821 26 17630581562031746279 21304303 282 17534620709960467482 23559900 14 18057876940857367343 27425 322 17895477045841244197 4093350 32 16371558173930460355 4112364 45 17677315161399027413 469060 322 17114126893396166674 508706 21 17558804382451399199 513532 50 16588585288736473779 5895379 119 17612293166041957021 6823239 73 17417512684284825171 > 594.63 10.58 3.72 3.09 10.99 1.38 3.05 -7.53 -6.46 -2.96 -1.37 -1.9 0.92 -1.66 > 1252.317 > 340.2 > 2 5 10 $$$$