4472 -OEChem-05112402093D 40 41 0 0 0 0 0 0 0999 V2000 -1.9449 0.7227 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -0.5399 1.9592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 1.6620 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 1.3254 0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 0.9719 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2179 -0.8637 -0.9873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 1.5139 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 1.0610 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 1.5142 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 1.2452 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 0.2003 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 -0.9072 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 0.1043 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5223 -2.1280 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6739 -1.1166 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 0.0274 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4041 -2.2327 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 -0.2841 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 -0.7318 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -0.1158 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0472 -1.0085 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1483 -0.4200 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 2.5902 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 0.9891 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 1.5853 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 -0.0122 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 1.6201 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 2.3472 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 2.0692 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 2.3241 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2289 -0.8388 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 0.9666 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 1.4856 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 -2.9968 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3602 -1.1985 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8809 -3.1833 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 -0.8656 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 0.2049 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9182 -1.3642 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3046 -0.3184 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 21 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 4472 > 0.8 > 1 396 406 394 16 410 63 268 164 411 54 47 329 330 414 134 13 378 62 353 389 237 257 297 143 133 431 19 266 188 294 393 340 417 175 432 126 65 18 195 144 386 99 203 235 14 91 261 176 405 153 293 124 364 87 192 137 75 45 420 216 8 419 159 150 284 271 110 422 145 281 412 74 158 372 95 106 259 367 242 187 427 434 231 81 84 196 3 33 310 178 295 243 104 288 200 379 21 296 6 107 169 23 49 433 78 423 228 384 88 5 395 155 2 302 402 29 274 363 245 58 118 116 418 156 277 219 102 387 27 83 120 218 375 140 262 35 172 286 7 390 287 428 342 208 11 269 241 103 244 52 350 256 71 381 160 173 426 15 247 70 40 26 132 403 226 152 202 112 251 409 312 170 371 9 210 34 191 189 43 57 151 41 382 429 73 117 12 108 301 365 101 300 105 332 201 424 352 408 77 348 50 229 177 246 324 341 207 199 292 254 309 331 399 354 214 376 263 157 168 415 39 283 225 380 204 82 289 109 68 121 46 370 407 44 127 236 317 385 368 32 250 85 349 303 190 233 270 305 377 61 248 55 326 181 298 17 198 180 366 362 69 60 86 323 327 206 98 97 325 122 351 230 339 224 38 90 28 347 255 37 115 162 163 223 113 267 320 240 25 24 111 358 369 328 92 59 400 147 313 249 359 76 197 67 142 265 234 232 333 100 227 316 280 22 279 30 285 421 209 31 373 185 304 174 10 282 131 290 193 4 166 322 264 404 217 238 20 66 275 136 171 361 56 89 413 306 318 205 51 179 53 253 336 314 391 212 278 64 346 260 392 252 36 401 272 315 119 430 148 128 239 125 308 335 94 273 141 165 343 72 356 416 154 211 186 222 194 355 135 388 114 307 357 345 220 435 319 321 398 360 213 338 397 383 123 139 183 337 146 130 258 374 129 80 344 167 182 161 48 276 299 311 291 138 149 184 79 425 96 42 93 215 221 334 > 34 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 0.16 29 0.37 3 -0.73 30 0.36 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.64 40 0.15 5 -0.42 6 -0.62 7 0.06 8 0.27 9 0.44 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 6 11 12 13 14 15 17 rings 6 6 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0000117800000001 > 44.7785 > 42.082 > 10087517 78 10159703486749778667 10299344 5 18113340795059608033 10693767 8 17388252348409937610 11524674 6 17274821368199245487 11646440 116 17060621092596601122 11963148 33 18410004412813276974 13167372 99 11600003258654502202 13668630 136 18408888400183724758 13673619 4 18411416228650257585 13685833 64 17989768887001695016 13690498 29 18040148514218834045 14123256 34 18341897402306687857 14251764 18 13110955431557545345 14251764 30 18342174453583323032 14344974 204 17915738872178504687 14347424 109 12031790237269399686 14556957 393 16298394517579911741 14598715 104 11025798742497021358 14729087 3 8718825379642740422 14767858 380 17240203231212363272 15003188 100 14923952266921904406 15183329 4 16587740940830539770 15348495 7 16415189135339524563 15352257 5 18271810103194477102 15461852 350 11169923787897289945 15876981 60 17458631060468074805 16079462 125 12324242771577161964 17780758 139 17846781806815195993 18927931 339 18410289221226837117 20281389 69 9079117765111650989 20621476 21 18201723972091012647 21130935 74 13182729343522791396 21150785 3 15574716915191702089 21196832 93 16951422081503396339 21315759 40 18041278769227302050 21623969 137 17132117931351439094 21774942 28 11458689609000301534 220451 1 18040995090600533409 2303208 19 18131346406055712768 23081809 10 17095801023526270888 23424782 7 18335139838772106552 23522609 53 17970374562212821500 2748736 6 9223230745421485331 2767999 5 9223232944549904451 312425 54 15769770277621736662 351380 3 18334571356684120865 3663271 9 13829838141246608548 445580 167 17385731326337673788 465052 167 18273216404699852476 5104073 3 14548436081713925742 54076057 127 17774160244827303648 543368 44 8430325641187256055 57307002 103 17774153660204608632 636775 8 18272099279759251582 8863177 126 18272082859228788587 9995097 26 18131641076247740278 999808 66 17988926660503949198 > 421.09 23.86 1.86 1.39 9.81 0.26 0.05 13.64 0.87 -3.24 0.04 1.1 0.23 0.26 > 881.023 > 235.3 > 2 5 10 $$$$