16119667 -OEChem-09042105063D 44 45 0 0 0 0 0 0 0999 V2000 0.5613 3.0344 1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 -2.2621 0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2752 -1.3337 -1.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 -3.5264 -0.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 1.8776 -0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 1.7377 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 1.3944 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 2.5053 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 1.7587 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 0.9149 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 2.2021 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 0.3450 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 -0.3038 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 1.3893 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 -1.0653 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -0.6824 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 0.0993 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 0.6277 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 -0.5995 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 -1.9888 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -1.2072 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 -2.2513 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -2.6655 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 2.8054 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.5847 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 1.5837 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 0.3303 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 3.5358 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 2.5435 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 2.3103 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 1.7408 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 1.1707 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 -0.6132 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 2.3428 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 -0.4903 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 0.9059 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5765 0.9959 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -2.7979 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 -1.3984 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3092 -2.1506 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 -1.9773 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 -2.8145 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 -3.6376 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9238 -3.5241 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 40 1 0 0 0 0 4 22 1 0 0 0 0 4 44 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 16119667 > 0.8 > 1 117 105 142 85 273 244 13 295 127 199 99 227 61 364 143 336 162 372 76 236 299 63 321 353 315 114 10 140 369 69 137 266 218 169 206 118 241 356 365 305 187 21 83 286 12 3 304 333 366 194 201 370 238 301 53 337 177 237 285 277 269 231 243 205 158 34 219 37 11 17 183 302 288 221 72 318 362 348 168 4 247 256 255 235 52 258 234 62 190 146 233 327 307 66 250 308 246 106 6 202 107 279 179 129 290 347 9 172 361 38 8 188 198 2 358 92 41 96 50 78 59 283 170 350 354 5 166 39 213 121 108 45 312 328 242 7 226 181 281 74 151 196 110 363 200 272 94 42 195 35 230 345 49 263 111 22 193 325 343 159 125 287 144 123 339 44 70 54 153 291 112 357 309 224 173 254 29 276 223 251 340 130 161 19 338 88 245 165 316 115 91 14 164 329 182 317 124 113 126 131 209 84 374 186 32 100 58 294 27 191 174 373 152 331 176 15 197 368 103 104 180 355 220 189 216 311 16 167 163 154 141 310 82 349 86 46 25 284 57 335 97 322 98 278 36 332 77 214 275 320 262 60 351 122 28 101 293 204 51 119 136 175 56 33 297 319 240 249 185 192 330 252 184 147 93 71 65 171 109 324 132 31 296 79 298 203 212 55 292 138 156 89 75 30 352 367 217 260 208 148 135 215 149 160 48 282 178 274 87 341 229 116 20 261 371 64 359 67 239 210 326 23 18 360 334 232 128 145 43 225 280 346 303 306 344 40 207 267 211 26 259 323 257 265 24 264 150 313 157 102 268 155 95 222 90 139 300 73 314 270 81 248 342 133 68 228 47 134 289 271 253 80 120 > 33 1 -0.57 10 -0.14 11 0.57 12 -0.14 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.28 3 -0.53 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.45 44 0.45 5 -0.73 6 0.14 7 0.06 8 0.3 9 0.14 > 8 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 6 10 13 14 15 18 19 rings 6 12 16 17 20 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 00F5F77300000001 > 58.2265 > 35.522 > 11315621 136 18260839240955330812 11595378 159 14692583095513327659 117089 54 17984431737360377006 11719270 70 18267014137350119704 11796584 16 18041549330217814769 12596602 18 16415194628370555339 13255334 9 18334297582378115184 13533116 47 18272929466018520881 1361 87 18262814998594197058 13941219 33 18337971055691558081 13955234 65 17986946556412427920 14251740 57 18273209786191867062 14251757 17 18259985993645382843 14251764 75 8862356757468266678 14848178 5 18411979144064261136 14910302 57 17968085439406926029 15352361 1 18411138004873645000 15510800 12 18408040715015206426 15537594 2 18059294382880609468 17870717 6 17894908551522555429 193927 3 18272378555185399964 20645477 70 18334571373933243748 21279426 13 18335692807200368125 21315763 87 17774428494755379147 21315764 119 18040711459813926165 21682296 61 18272937089543098231 2215653 11 18336254678937598165 22393880 68 17968088716234604137 22849339 104 16878231956382074955 23424784 1240 18334868258856896218 23559900 14 18188766266566059077 23572383 38 18408318908478387346 239999 70 18187358870476603992 25122255 55 18411986866378347975 25269216 80 15792305915954197459 2838139 119 9223231810858126992 3004659 81 18259980483345071440 3089732 80 18335989734947261170 314194 84 18201717405054355220 3472631 163 11458427924837141600 4073 2 18335139812496115064 46194498 28 17749387117623055484 465052 167 17988923349748984412 508706 21 17968092036634811283 5365585 94 18334584550760532867 6431902 208 18413110545903103906 7970288 3 18270397166676324846 960060 61 16805602543183155136 > 444.87 16.2 3.61 1.2 1.6 0.94 0.13 10.78 -4.14 -2.37 0.59 1.16 0.39 2.19 > 934.08 > 250.7 > 2 5 10 $$$$