45527909 -OEChem-04262402463D 47 50 0 1 0 0 0 0 0999 V2000 4.4155 -1.3852 1.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 -0.9439 -0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 2.4156 -1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 2.1126 -0.7571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 0.8904 1.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 2.9687 -0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 -0.0830 0.9767 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1469 -1.2407 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.9314 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 2.8196 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -0.5596 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1899 -0.5367 2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 1.5830 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 -0.3370 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 2.4475 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 1.9187 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 0.0630 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 1.5675 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8137 -1.6854 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 -2.0585 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 1.1746 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 0.5422 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -1.6830 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 -1.8653 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3879 -2.7500 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 -2.9321 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -3.3745 -1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 0.4288 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 0.7766 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 3.8453 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 2.8292 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 -1.0408 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 0.3196 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0221 -1.2357 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 -0.1340 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 1.0086 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 -2.5209 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3643 -0.8147 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 -2.9026 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 -2.3383 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 1.8480 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 0.7303 -2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -1.2266 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0564 -1.5315 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -3.0965 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 -3.4189 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -4.2057 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 29 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 23 2 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 45527909 > 0.8 > 1 14 286 310 51 64 234 358 9 208 262 11 359 332 181 111 183 362 96 42 320 164 313 245 242 374 95 249 91 225 216 85 50 195 306 69 136 285 339 100 247 184 152 200 48 40 147 129 281 363 226 233 389 232 109 4 140 334 49 271 344 83 327 46 298 38 246 73 337 151 378 65 205 366 354 340 375 214 57 37 272 253 336 178 376 365 238 186 356 146 266 222 223 370 30 210 387 68 326 386 295 82 97 116 167 144 324 117 193 12 133 229 93 78 279 44 71 291 231 252 120 128 122 384 316 243 372 3 239 72 145 131 202 62 187 321 88 329 287 292 367 377 343 149 265 108 212 251 36 101 215 107 177 198 41 138 264 312 230 379 153 188 76 199 150 61 338 211 371 135 113 6 302 268 171 53 5 315 63 141 99 137 10 353 90 322 189 2 60 293 17 294 114 360 118 335 110 204 323 301 112 86 381 221 92 154 79 235 227 217 284 119 16 75 224 383 191 240 33 228 127 124 241 84 349 331 56 98 156 25 43 244 390 259 380 290 123 160 58 382 159 318 165 26 391 346 260 206 55 369 81 143 52 352 207 388 54 364 350 45 248 275 342 28 219 328 74 168 305 70 220 94 148 170 125 29 254 139 280 8 173 77 341 319 209 32 357 20 172 35 361 104 267 307 203 15 19 180 355 269 21 132 277 130 163 300 39 121 169 311 274 304 347 278 103 351 158 273 87 24 190 283 201 34 18 213 126 47 299 314 385 317 13 161 257 325 196 115 185 134 373 67 368 80 155 194 27 142 303 256 89 296 236 255 31 106 105 102 263 197 166 309 176 23 261 66 276 175 330 348 192 59 308 182 258 282 250 297 22 179 288 289 345 333 162 174 157 270 7 218 237 > 36 1 -0.36 10 0.24 11 0.08 13 0.09 14 0.08 15 0.11 16 0.57 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.37 3 -0.02 35 0.15 36 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.41 7 0.44 8 -0.14 9 0.05 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 6 13 15 18 rings 6 1 2 11 14 19 20 rings 6 8 23 24 25 26 27 rings 6 9 11 14 17 21 22 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02B6B36500000001 > 64.7571 > 45.715 > 10305334 12 17970086486835566091 10462674 125 16193064812902181614 10483366 6 18268126740354063045 10622 236 18333724728124919330 10928967 22 18338802315924811787 11135609 149 15430862221826188826 11227150 75 16123549272525598879 11524674 6 18129940058249715565 12166972 35 17968936534648297495 12174731 88 18262229998299699578 12422481 6 18059861623443218254 12633257 1 17987253260348008433 14114206 34 17458613506846713337 14251751 18 18343579634091795490 14279260 333 17894912872265567626 14844126 61 18339644443406162993 14866123 147 18343306990174701267 14950920 106 17632859732738998809 15001296 14 18263922314013545578 15250474 111 18409728452484065518 15320294 125 18336268938160474935 15537594 2 18263096546653163617 15728490 51 18409448082162938164 17857418 61 18410854386396887296 20621476 51 18272365421149028711 20775530 9 17912087458528438247 208703 8 18259707812877335875 21033648 29 15984833652650916975 238918 7 17775571901154967526 312425 54 17275113786098504507 338550 245 18335709282726784798 397830 11 18058712677506172090 44880168 125 18059309672611028343 4616759 239 12245952003720442918 46194498 28 15286781293797059085 463206 1 18338520858228132355 484985 159 18339347609689439127 5085150 59 18200587004701872621 559249 180 18261955142252388809 602551 16 18273498953307389776 6431902 208 18187367635866382946 > 522.21 15.29 3.94 1.64 12 0.21 -0.36 11.63 -2.51 -3.98 1.26 -0.24 0.42 -3.06 > 1138.747 > 282.7 > 2 5 10 $$$$