10424832 -OEChem-09042105023D 43 44 0 1 0 0 0 0 0999 V2000 -2.0116 -1.2616 -1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 -1.6109 1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -3.5452 -0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -2.5972 0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -1.1548 -0.4998 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0142 -0.6516 0.6901 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5035 -1.4007 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -0.9643 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -2.5387 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6699 0.6822 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 0.2549 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -3.8570 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 1.8484 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 0.7030 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 1.5150 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 0.0939 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 3.0766 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5335 1.9313 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8664 3.1180 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 2.6423 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 1.2212 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 2.4953 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -0.4221 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -0.5470 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 -1.6153 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -0.5837 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 -1.7865 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 -0.7715 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -3.9204 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 -3.8928 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 -4.7084 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 1.8250 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 -0.2074 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -1.4798 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 1.6391 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -0.8940 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 -2.3969 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 4.0006 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 1.9640 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 4.0743 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 3.6344 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2521 1.1070 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 3.3730 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 34 1 0 0 0 0 2 6 1 0 0 0 0 2 37 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 10424832 > 0.8 > 1 222 167 387 301 371 149 38 343 335 248 3 138 96 367 68 140 185 16 204 342 359 30 410 307 89 106 240 357 316 76 325 65 404 29 233 141 236 181 290 108 228 275 287 200 318 219 31 166 210 242 22 221 229 322 86 302 101 380 347 344 87 377 107 392 317 170 104 324 124 243 165 24 348 174 46 312 94 341 43 244 2 54 88 395 8 246 288 363 45 148 71 169 378 294 136 93 295 260 10 59 394 315 44 151 163 273 119 313 78 408 11 224 232 129 121 47 351 300 120 364 319 400 245 146 187 203 111 168 21 285 116 26 215 247 207 360 365 323 282 390 321 326 39 69 241 389 133 154 49 63 284 388 82 172 112 178 164 139 292 17 239 157 196 50 354 128 142 238 280 274 202 33 272 223 399 266 131 197 97 299 212 402 308 361 376 291 305 180 160 36 70 375 230 117 18 298 407 193 143 150 227 393 209 271 64 276 176 19 75 60 114 333 177 398 194 171 53 125 235 184 85 123 90 278 92 55 369 20 268 279 374 286 237 41 303 264 12 350 99 382 345 130 358 385 372 405 205 145 62 206 296 330 72 265 201 234 352 269 225 253 81 192 32 66 362 257 328 310 211 73 403 56 283 383 356 113 84 48 396 102 213 195 409 4 189 188 35 208 83 23 353 355 270 191 261 152 118 334 259 281 249 314 263 34 28 91 254 162 79 226 40 329 381 252 401 391 109 37 27 251 179 198 293 147 110 58 25 159 134 100 217 340 135 153 77 366 127 122 9 74 98 5 231 103 132 156 373 218 199 13 262 52 14 370 173 155 175 338 42 368 327 144 349 397 320 51 182 126 186 306 331 61 7 337 161 289 267 95 258 277 57 297 216 384 158 214 250 332 67 256 336 137 255 6 220 406 311 183 105 190 346 386 309 115 379 80 15 304 339 > 34 1 -0.68 10 -0.14 11 -0.14 12 0.3 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 3 -0.57 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 5 0.34 6 0.42 7 0.3 8 0.14 9 0.57 > 7 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 6 10 13 14 17 18 19 rings 6 11 15 16 20 21 22 rings > 22 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 009F120000000001 > 55.4599 > 35.534 > 10498660 4 18411703175167039177 10670039 82 18192448569941755716 10871710 139 18341329011109692199 10937287 8 18410856551245189740 11370993 70 18410855443122931088 12107183 9 18335406947557725954 12173636 292 18337956821521371446 12788726 201 17830469623371103390 12978246 48 18336835285259382768 138480 1 17617941331371481026 13965767 371 17968371248021183068 14123255 52 18410856542612888206 14142880 1 18187639254088185119 14251751 93 18336547213254525528 14251764 75 18270694064501313609 14466204 15 18336542695523832600 14468879 13 18261401030972235753 14767858 380 18270379673685602053 15003188 8 18261946367296904852 17834072 32 18411702071439578456 17974551 9 15000464896885668488 19930381 70 18193275187547269421 20398071 114 18198898300486277832 20567600 299 17619061733573056964 20621476 13 17759234094405367780 20715895 44 18193269698468327945 21860390 5 17621880885944782567 21864079 5 18410291419585506154 22749437 52 18410580565221281320 23227448 37 18341896345718391933 23559900 14 17977944584280110955 245318 6 18041577895971753148 474 4 18122059798120021523 5048184 11 18411139138713700372 5081480 168 17270920197621685212 5939293 188 17762339111015558058 6328613 192 18334584577416962700 67856867 119 18193267486733633219 7288768 16 18040716995604588890 7808743 9 18339359781431628616 9981440 41 18407759235643022587 > 430.16 9.88 4.76 0.92 4.57 2.19 0.1 -9.97 -0.17 -0.46 -0.26 -0.28 0.2 -0.27 > 900.794 > 240.7 > 2 5 10 $$$$