24867516 -OEChem-04192416543D 46 49 0 1 0 0 0 0 0999 V2000 3.6026 -2.1254 -1.3750 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 -0.8456 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 -0.8726 2.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 1.8339 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4809 0.3086 -2.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 4.5875 -0.4559 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6047 3.9015 1.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -1.2796 -0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -0.7353 -1.4775 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -3.0939 1.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 -3.4876 0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 3.7520 0.4735 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.2561 1.4634 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5195 -1.2395 0.2977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4689 0.8951 0.8664 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2906 0.2036 -0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7417 1.0915 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -2.1263 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 -0.4639 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -1.7723 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -2.4946 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 -3.7221 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 -0.8796 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 0.3396 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 1.2819 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 0.5277 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 2.4125 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 1.6583 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 2.6007 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 0.0588 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -2.2744 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 1.4187 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 -0.2974 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 1.5069 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 1.9071 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 -1.6289 2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 2.2051 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 0.3075 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7596 0.9010 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -4.5233 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 -0.5909 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -1.3389 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 1.1478 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -0.1990 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 3.1254 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 1.7709 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 M CHG 2 6 -1 12 1 M END > 24867516 > 0.8 > 1 247 40 22 164 169 107 162 109 42 245 283 182 80 134 74 144 100 345 165 197 314 99 6 228 170 275 127 259 73 54 309 280 72 342 116 181 88 258 61 85 166 233 184 151 24 19 13 38 251 288 335 242 57 329 137 249 203 246 210 238 317 310 95 55 35 323 65 102 250 192 70 124 267 227 186 346 244 8 139 331 199 101 215 76 58 14 112 69 214 119 201 193 304 46 324 271 343 90 63 240 113 305 319 308 177 294 21 243 43 106 185 37 232 56 167 231 219 28 297 25 133 71 2 221 218 152 209 131 313 176 216 129 47 91 135 89 341 225 334 301 121 204 105 136 23 200 277 264 51 332 279 17 75 126 290 138 132 125 60 281 81 12 114 266 316 172 15 300 122 328 87 274 265 278 117 59 260 96 252 196 174 110 202 338 142 336 330 98 268 220 306 115 7 39 18 254 67 269 10 195 48 41 289 29 208 303 205 141 223 83 226 198 27 171 175 211 312 212 326 140 4 66 282 92 111 188 263 31 68 130 108 253 79 224 235 311 270 293 52 49 50 16 255 302 97 104 318 82 206 163 262 84 295 147 230 103 77 256 145 179 11 189 78 168 190 120 94 159 44 327 178 307 344 123 320 291 157 285 9 315 261 257 237 62 276 154 321 333 146 286 207 213 150 118 298 5 160 45 234 143 339 86 217 229 36 248 161 194 155 180 53 292 158 287 273 191 296 173 236 128 299 26 30 34 148 153 337 241 222 187 3 284 149 325 93 322 33 239 340 64 20 183 32 272 156 > 38 1 -0.33 10 -0.57 11 -0.62 12 0.91 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 0.11 19 0.04 2 -0.56 20 0.23 21 0.41 22 0.47 23 0.37 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.13 3 -0.68 36 0.4 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.68 6 -0.52 7 -0.52 8 0.05 9 -0.57 > 7 > 17 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 anion 1 7 acceptor 3 10 11 22 cation 3 8 9 19 cation 5 2 13 14 15 16 rings 5 8 9 18 19 20 rings 6 10 11 18 20 21 22 rings 6 24 25 26 27 28 29 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 017B72BC00000001 > 71.7335 > 86.496 > 10366900 7 18187647947059820063 11513181 2 17627518125010407550 12156800 1 13584018359778029764 12422481 6 18055056676568771394 12633257 1 18261385702640222146 12769317 202 18334566928272424935 13122387 1 16682049038126461624 13583140 156 18334861615091173415 13761468 95 16388735164701493860 14466204 15 18337659871972568128 151778 21 18120393195695004848 15475509 84 17469053163182573027 19930381 70 18196093476361425881 20764821 26 17904198135781197965 20905425 154 17983582901307978884 21033648 29 18187361081830607037 21860390 5 18272092695041552694 23558518 356 18051962916677492286 23559900 14 18115026299267423071 238 59 18270397316530291659 354706 35 17835219518067420565 474 4 18410854390697538727 508706 21 18188207577241216965 6086070 43 18334562547374653863 7471813 234 18052524483355739855 9981440 41 17123083476234354704 > 540.53 8.47 4.89 1.7 8.52 2.79 -0.09 0.63 2.91 -4.13 -1.34 1.27 -0.03 0.69 > 1163.621 > 300.1 > 2 5 10 $$$$