49791283 -OEChem-04192420523D 41 44 0 0 0 0 0 0 0999 V2000 2.5011 2.7184 -0.6750 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 -2.1873 -1.6363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 1.6916 -0.2978 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 0.2427 -1.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 0.6120 -0.7788 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 3.8337 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -0.9199 1.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 -0.0617 1.1441 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 1.8756 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 -1.1437 -1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -2.0639 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 2.8758 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 0.9975 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 0.8504 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 3.2091 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 -1.8313 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 -0.1876 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 0.8676 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -1.1627 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 -2.5440 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0104 -1.0552 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -2.3062 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -0.7153 2.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -1.3761 2.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -2.2194 -2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -1.3859 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 -1.3403 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 -3.1111 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -1.9088 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 0.6596 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 3.7608 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -0.1941 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 1.6436 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -3.2645 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 -1.7881 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 -2.8419 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 0.0216 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -1.1724 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 -1.3532 -3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -2.3246 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -3.1105 -3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 13 2 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 23 2 0 0 0 0 8 18 2 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 49791283 > 0.8 > 1 255 90 367 305 237 158 316 355 317 91 344 306 191 219 193 126 233 199 256 291 235 42 342 301 332 24 122 345 189 170 308 296 340 207 333 206 101 227 297 169 116 242 86 94 213 221 278 222 324 350 172 3 265 337 198 177 352 41 79 211 279 106 154 157 334 125 327 310 119 338 197 147 200 348 216 326 346 313 5 111 328 138 173 323 48 195 300 152 153 8 253 303 259 372 295 343 144 96 212 266 72 271 341 89 166 64 230 184 77 330 146 232 304 361 370 63 17 299 288 311 349 239 312 62 315 238 30 182 33 282 143 250 109 362 347 123 236 298 215 186 267 231 179 149 183 85 368 248 129 142 167 34 353 190 319 269 67 356 217 15 270 38 28 148 163 128 294 262 218 246 151 61 214 365 140 132 98 354 336 373 322 35 371 276 95 171 224 49 69 92 196 73 121 273 150 18 293 220 84 208 53 165 281 203 209 59 320 188 130 46 105 71 302 309 321 223 185 135 139 136 131 20 243 245 88 27 363 162 275 258 274 137 52 181 280 12 58 261 80 76 19 192 187 97 124 252 164 45 178 134 160 201 241 339 325 318 37 44 240 257 176 55 133 263 141 205 268 112 78 39 351 145 117 284 226 247 7 22 83 331 369 202 2 360 335 23 104 229 292 289 108 107 16 47 175 314 40 260 54 120 244 57 194 357 25 168 43 234 159 82 285 66 364 10 264 283 161 118 249 50 358 307 60 11 74 14 110 155 210 290 272 366 277 103 287 115 127 174 70 81 26 113 9 75 56 36 251 100 102 156 4 87 180 6 32 68 228 13 329 31 21 286 114 254 65 225 359 51 93 29 204 99 > 34 1 -0.2 10 0.37 11 0.14 12 0.24 13 0.64 14 0.05 15 0.08 16 0.17 17 -0.15 18 0.16 19 0.08 2 -0.36 20 -0.15 21 0.16 22 -0.15 23 0.16 24 -0.15 25 0.28 3 0.51 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.82 5 -0.65 6 -0.57 7 -0.62 8 -0.62 9 -0.2 > 6 > 10 1 2 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 3 3 6 12 cation 3 4 5 13 cation 5 1 3 5 12 13 rings 5 3 6 9 12 15 rings 6 7 16 20 22 23 24 rings 6 8 14 17 18 19 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F7C13300000001 > 63.1001 > 51.034 > 11112662 9 15761573641901507985 11244481 83 15050887666859170451 11578080 2 17677878059855306340 12156800 1 14372986835118508711 12553582 1 18411422786932865303 14787075 74 18334585676432510348 16752209 62 18050842222244326909 19026451 147 17982424277855982575 19777482 4 15437596557819249106 20600515 1 17188904455610192747 21421861 104 18408045108619264881 21634736 98 18337123280259465518 21731516 1 18409726236148883685 23419403 2 15009699853839843128 23598288 3 17684080288639958035 238 59 17972306593341962595 34934 24 18413112770649158357 3524813 1 17098088144844894411 3797600 57 17603884285579879883 469060 322 13916888675819804634 484985 159 10817499172587384136 5283178 26 15815628326399386154 6287921 2 17987502861844940770 81228 2 17541909041580462409 9981440 41 16761127615335419657 > 482.58 5.97 4.08 2.22 3.12 2.95 -0.26 -2.58 1.14 -0.98 0.03 -0.5 -1.82 -1.65 > 1047.391 > 266.7 > 2 5 10 $$$$