69228841 -OEChem-03282406333D 45 48 0 0 0 0 0 0 0999 V2000 3.0501 3.0499 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 2.7125 0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 2.9220 0.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 2.9088 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -4.4872 -0.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -3.5294 0.2847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 -1.8052 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -2.3592 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 -0.6129 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 0.6751 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 1.7331 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -0.8097 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 1.5405 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 0.2792 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 -3.4907 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -4.8134 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 3.6644 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 -0.7152 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 1.6603 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 1.6528 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -2.1354 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 0.4911 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 -1.9919 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 -0.7229 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 0.4755 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 3.7079 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -2.5876 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -1.5308 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -2.6468 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 -1.5836 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 0.8428 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 -1.8146 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 0.1317 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 -4.8114 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -5.6439 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -4.9582 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 4.3480 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 4.2434 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -1.3092 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 0.5500 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 -2.8555 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2616 -1.6620 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5099 0.4741 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9728 4.3406 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 4.3523 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 3 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 69228841 > 0.8 > 1 187 281 16 191 257 45 275 170 109 82 103 258 224 8 35 172 251 70 239 193 380 245 7 47 203 158 344 263 15 315 105 38 155 53 18 175 208 219 283 269 90 86 169 133 75 125 256 95 20 144 229 381 139 213 5 110 121 62 99 149 29 150 206 93 386 316 177 318 330 43 52 33 25 338 178 34 226 243 11 61 267 32 227 200 9 365 228 111 279 120 76 296 132 128 201 107 171 353 182 17 384 166 85 307 124 63 92 317 59 185 168 331 299 387 352 68 54 308 358 160 100 374 268 215 13 234 129 402 360 21 345 180 280 314 289 398 184 117 181 141 220 189 164 78 389 396 319 302 173 231 39 290 237 340 355 147 209 225 196 293 301 250 199 278 238 98 306 292 357 36 71 123 326 167 22 126 56 114 329 397 31 131 46 87 211 253 321 136 375 151 259 55 254 44 343 10 137 210 346 72 273 127 204 192 102 391 351 88 195 282 223 165 24 379 222 81 359 262 288 382 96 26 368 324 83 40 371 190 80 186 198 334 205 388 252 304 197 42 312 27 377 310 94 217 188 23 135 248 311 367 236 242 363 373 79 366 230 97 400 3 325 300 157 246 336 332 320 74 214 403 51 216 179 271 77 202 272 153 327 174 354 383 6 277 104 322 101 119 148 328 265 50 2 303 407 235 241 12 401 37 349 406 309 48 194 140 390 264 212 294 361 399 118 240 297 232 261 333 30 113 376 154 286 266 60 287 122 152 342 112 335 356 4 347 91 143 106 138 145 247 58 339 19 156 134 284 161 183 142 64 394 362 146 108 162 67 163 41 378 57 305 207 385 291 350 337 65 295 115 270 49 233 89 285 404 159 395 66 14 218 405 73 255 69 323 244 364 341 84 393 221 28 370 298 392 369 260 176 372 313 274 249 116 276 130 348 > 34 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 0.08 14 -0.15 15 0.62 16 0.3 17 0.56 18 0.03 19 0.08 2 -0.36 20 0.08 21 -0.14 22 -0.15 23 -0.18 24 -0.15 25 -0.15 26 0.56 3 -0.36 31 0.15 32 0.15 33 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.66 7 0.14 8 0.3 9 -0.14 > 7.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 2 11 13 17 rings 5 3 4 19 20 26 rings 6 18 19 20 22 24 25 rings 6 9 10 11 12 13 14 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0420592900000001 > 69.6315 > 45.985 > 10439779 11 18123180204579044210 10937287 8 18410293622571776903 11370993 70 18410575088963327476 12107183 9 18335405882353394322 12925494 130 18121501255051790849 12978246 48 18409731785051581384 13590594 115 17185323036610627650 13617811 41 18266443473561237129 138480 1 17761775061497943342 13965767 371 18040428863465791502 14223995 32 18341039766817309288 14251764 38 18411138038948403804 14251764 75 18270690774872297777 14466204 15 18337386033716722218 14468879 13 18261120677124375187 14790565 3 18410575093258288291 14932702 115 17984712365917007992 15082195 135 18194943177220089431 15142526 21 18259985942512502715 15320467 1 18266459797830122021 15322535 138 18338223955481117136 15400415 2 18410573989447633193 155225 5 18194966476986069136 15776043 110 18113605782385312466 18681886 176 17980193085248404163 20398071 114 18341610490022992312 20715895 44 18412260619162012058 21133410 127 17969225538360319988 21315764 268 18335134289194097908 21388113 180 18411142436968580121 21734292 116 18411699923929517681 21860390 5 17766840524821392151 23559900 14 17978787914004060307 245318 6 17968675902577857021 2838139 119 18412542115418919502 325973 47 17690278639355147901 338550 245 18334862748693449588 5951187 136 17770511832927556413 6036956 94 17902231449098125749 6328613 192 18187937244021231668 6371009 1 18338497703716119079 653340 110 18123464140672417176 6608658 132 17261879261520296366 6700243 42 16973124397005834254 7288768 16 18041277767767342227 7808743 9 18339639074338119130 7970288 3 9187485072540834219 9981440 41 18335143102889281651 > 500.74 13.22 6.42 0.67 0.97 3.36 -0.01 -13.84 0.3 -0.71 0.38 -0.14 0.1 0.11 > 1095.218 > 271.6 > 2 5 10 $$$$