6508451 -OEChem-04192409083D 40 41 0 0 0 0 0 0 0999 V2000 4.3003 -2.4651 -1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 -2.4674 1.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6569 -0.9878 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6568 -0.9877 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 3.0530 -0.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 3.0510 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 0.9284 0.6199 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 0.9285 -0.6224 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 1.0307 0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 1.0315 -0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -0.3757 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6267 -0.3760 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 -1.5755 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1909 -1.5768 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 0.5963 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5286 0.5971 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -0.1379 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 -0.1383 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 -1.7886 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5157 -1.7898 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 0.4102 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8546 0.4111 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4444 -0.8040 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4443 -0.8040 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 2.1186 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 2.1182 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 1.4995 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 1.5011 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -0.8415 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -0.8210 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9545 -2.6722 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9470 -2.6759 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5264 1.1307 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5281 1.1323 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 1.6674 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 1.6629 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 0.2973 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 0.2994 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8068 -3.2094 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -2.5517 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 39 1 0 0 0 0 2 14 1 0 0 0 0 2 40 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 36 1 0 0 0 0 9 25 1 0 0 0 0 9 37 1 0 0 0 0 10 26 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 15 27 1 0 0 0 0 16 22 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 22 34 1 0 0 0 0 25 26 1 0 0 0 0 M END > 6508451 > 0.8 > 1 280 197 362 4 319 412 140 165 156 166 292 315 12 322 138 276 296 14 141 360 295 407 385 8 211 247 290 50 217 281 167 5 274 72 268 154 323 151 352 297 257 233 190 199 13 174 34 159 364 394 208 325 139 372 249 105 237 168 95 363 349 404 65 215 340 6 383 198 152 344 113 367 317 277 9 308 387 36 204 370 379 47 309 124 341 112 41 248 286 375 52 371 214 287 388 265 391 222 163 299 397 3 202 266 336 253 240 366 119 49 410 142 109 348 15 234 203 347 133 80 195 24 209 179 272 194 147 283 32 377 342 191 182 225 229 193 346 206 11 90 353 189 411 75 2 176 219 263 58 331 107 288 338 368 162 121 67 413 79 54 173 111 294 393 396 127 18 170 356 261 384 192 81 186 150 66 103 300 269 171 337 399 201 92 102 415 53 188 334 239 304 183 59 310 178 403 256 39 212 302 305 279 245 172 398 354 99 89 213 357 181 236 262 386 224 264 301 278 100 298 333 402 267 221 223 251 205 401 118 243 316 7 271 115 359 327 45 374 96 155 110 33 78 61 312 345 134 157 285 153 93 400 235 218 250 185 414 270 228 71 148 226 180 246 311 378 120 227 326 339 122 161 87 169 273 20 321 408 106 40 42 275 44 406 252 84 303 68 77 314 207 230 390 389 69 17 137 332 184 160 196 136 284 329 125 60 132 177 258 232 129 320 64 242 131 16 318 25 241 130 369 289 101 21 324 55 380 51 143 282 335 382 62 135 37 187 231 97 23 46 350 104 27 373 70 164 260 210 328 117 306 216 409 145 238 293 22 313 365 116 254 392 146 307 158 10 123 126 74 381 376 114 128 355 175 144 395 86 85 29 361 88 82 220 73 31 63 108 26 57 200 291 255 94 98 244 358 330 405 343 83 91 351 149 19 56 43 38 259 48 76 30 35 28 > 38 1 -0.53 10 -0.41 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.05 18 -0.05 19 -0.14 2 -0.53 20 -0.14 21 -0.14 22 -0.14 23 0.54 24 0.54 25 0.63 26 0.63 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.37 38 0.37 39 0.45 4 -0.57 40 0.45 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 -0.41 > 7 > 12 1 1 donor 1 10 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 11 13 15 19 21 23 rings 6 12 14 16 20 22 24 rings > 26 > 0 > 0 > 2 > 0 > 0 > 1 > 300 > 00634FA300000001 > 65.6146 > 63.99 > 10 15 11167942463764932573 10391435 84 18337383945961391160 10674148 151 18113334207192134905 12592606 108 18341046411321366559 12643181 29 18260264157624599787 12760667 363 18413669106780055637 13402501 40 18410857663447027766 13673619 4 18259981582899144317 13685833 64 18413388739218981673 13885169 127 18411698756205062193 14202776 33 15719662149190652365 14216079 64 18413388731040497255 14420673 8 18334296505101232419 14556957 393 14923946695943425967 15183329 4 15647052668127597613 15352257 5 18410575088958552898 15419008 91 18189593055880958900 1754911 235 10881396561403093747 18335252 98 18342737404512281100 18643901 69 18040433287587541781 20281389 69 10447930572660745968 20501277 279 17917139599179871912 20721686 124 11963381930661827608 21267235 1 18410573985151905860 21623969 137 18060421296510451678 23559900 14 18189894408968024161 2838139 119 8358254822006053216 3004659 81 17967530194308263680 3383291 50 18408323315669292915 3627633 1 18338517426254844189 4107672 100 17458336395947153133 437815 12 18410855477914978433 439807 62 18335419033115797770 5385378 56 11455900143927491892 5470011 282 17603307059872208182 59682541 35 18201430394787648240 6138700 20 18407759240375904123 636775 8 18411426090396030718 999808 66 18260274066356615083 > 479.93 27.17 2.69 0.86 0.01 1.01 0 -17.13 0.02 0 0 0 -0.14 2.02 > 1019.473 > 263.9 > 2 5 10 $$$$