3185163 -OEChem-04242405173D 67 71 0 1 0 0 0 0 0999 V2000 2.9338 5.9653 -1.7755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -1.0331 -1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -0.9837 1.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 -0.3797 -1.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 1.0125 0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 -0.2618 2.9867 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 1.0768 3.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -0.9097 1.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -1.4363 2.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -2.5302 2.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 -1.4400 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 -2.6792 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 -0.9616 -3.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -2.4754 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 -0.7606 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1521 -2.0104 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 0.9103 -0.1142 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5076 -0.2655 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 0.7569 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 1.7339 2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -0.4514 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 2.2258 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 0.0385 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 0.3144 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 3.1964 1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 2.5157 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 3.0926 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 -1.1608 3.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 -1.6483 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 3.6722 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 4.2492 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 4.5390 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 -2.6831 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -1.5152 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 -3.6622 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -2.4984 -2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 -3.5528 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -1.7150 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -3.5243 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -2.9606 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7925 -1.7056 -3.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 -0.0247 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2181 -3.4135 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 -1.7374 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 0.0883 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6668 -0.5058 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0084 -1.8091 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4537 -2.8151 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 0.2797 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 1.8138 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -1.4602 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 0.8947 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 0.8337 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 3.5559 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 3.5550 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 3.6537 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 1.8461 -2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 2.8977 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -0.9925 4.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5545 -0.9594 4.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -2.1897 3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 3.8845 -3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 4.9184 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -0.6995 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -4.4839 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -2.4409 -3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -4.3007 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 18 2 0 0 0 0 3 23 2 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 49 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 25 1 0 0 0 0 21 51 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 1 0 0 0 0 26 57 1 0 0 0 0 27 31 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 3185163 > 1.2 > 1 130 211 418 76 226 206 364 213 407 105 136 362 377 28 151 320 325 35 296 141 409 132 285 273 378 162 85 137 313 200 371 257 272 86 96 116 284 212 361 16 171 72 264 403 333 294 157 266 126 279 123 270 209 322 129 411 363 30 277 114 312 405 127 358 228 344 219 165 352 52 397 46 297 336 290 367 268 64 274 92 181 67 308 125 158 222 203 332 104 243 119 208 205 217 275 36 25 232 152 176 287 387 190 419 260 408 154 24 111 402 196 218 235 88 289 77 400 29 18 56 307 175 342 87 366 124 393 214 68 178 45 167 27 73 103 90 348 281 324 20 39 164 354 388 143 412 382 220 71 249 153 258 160 201 100 51 238 185 365 34 334 301 142 390 195 316 44 128 392 173 394 187 341 337 135 204 369 247 406 350 197 231 379 94 416 314 241 84 89 82 278 207 138 37 339 380 193 122 410 368 95 345 156 300 13 172 262 250 246 311 32 78 236 59 306 359 248 414 327 286 113 376 276 184 282 98 79 60 163 14 117 223 121 194 420 335 298 292 148 5 221 326 370 139 398 149 31 242 252 227 255 180 106 351 108 230 318 12 263 233 53 330 305 192 216 33 224 254 389 265 349 383 331 391 357 191 237 355 210 75 182 61 259 271 343 315 295 244 109 256 91 302 159 179 38 133 373 69 6 174 360 23 131 80 395 386 48 189 112 234 303 240 269 101 329 299 99 215 309 115 120 417 40 166 202 338 291 381 253 261 150 83 375 353 3 372 199 293 168 155 42 328 283 49 63 356 384 229 374 4 413 17 239 147 55 145 169 50 58 134 198 385 110 10 186 310 319 251 57 321 267 304 317 47 161 188 54 97 15 26 399 2 347 404 144 66 81 401 170 280 102 65 323 340 62 177 146 346 288 140 70 107 21 118 8 41 415 245 225 11 396 19 22 7 93 183 43 74 9 > 42 1 -0.18 10 -0.23 11 0.3 17 0.54 18 0.57 19 -0.18 2 -0.57 20 0.11 21 -0.3 22 0.12 23 0.57 24 0.32 25 0.18 26 -0.15 27 -0.15 28 0.26 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.18 33 0.23 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.73 49 0.37 5 -0.48 51 0.15 57 0.15 58 0.15 6 0.31 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.71 8 0.31 9 -0.42 > 10.2 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 acceptor 5 6 7 19 20 21 rings 5 8 9 10 29 33 rings 6 11 12 13 14 15 16 rings 6 22 26 27 30 31 32 rings 6 29 33 34 35 36 37 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00309A0B00000001 > 102.7294 > 45.779 > 10032420 55 16660661677403668194 10721379 63 18335979891040533260 11227688 84 18045507417206480002 11377469 6 18271517620522411943 11578080 2 16950860201096979877 11763715 3 17917435353604251024 12160290 23 17613713718264709752 12633046 712 17822872899929289139 12977781 61 17242165979837979899 133893 2 18336550533238098652 14068700 675 17845634998395932287 14114206 34 17751366071286080394 14674994 50 18054222129404315665 14856354 85 16199023874399525282 15219462 58 17753925940640996033 15328829 1 17987809638474095545 15775530 1 16878791654944986721 15815584 197 17241880102620400464 17909252 39 18189598596630941901 17980427 26 17977139990349265189 1813 80 18340195328379464846 18365409 1 17629752376427036421 21033648 29 17055570863469892392 22223350 30 16054100566145208567 244849 19 17531528806037859337 24941158 1 17969794161721990437 44880168 125 17624422970009449550 469060 322 18267863891458745254 5081480 168 17894632560944879653 5223283 242 18044348609950220837 70251023 43 18408880759168003085 > 716.71 11.46 6.44 3.52 6.11 7.83 -1.92 -13.55 4.63 -11.09 3.27 4.12 -0.24 -3.57 > 1539.939 > 395.7 > 2 5 10 $$$$