54691659 -OEChem-04242419573D 42 44 0 0 0 0 0 0 0999 V2000 5.1098 -2.5945 -1.5029 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 0.7003 1.8341 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 3.4919 0.9454 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 -1.1628 2.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 -2.2101 2.3858 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -2.9858 -2.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 3.0444 -0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -0.8841 -1.6027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 1.2825 1.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 2.6599 -2.8782 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 -0.0381 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -0.5127 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 1.3228 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 1.8505 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 0.3560 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -1.8448 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -0.2469 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -0.8493 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 0.6569 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 3.2208 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 -2.6688 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 -2.2032 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 2.5150 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 -1.4522 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -1.7533 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 0.1122 -2.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 2.0613 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -1.8678 2.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -0.5177 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6686 1.5708 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 4.1908 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 2.6716 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 0.9892 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -3.7000 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8326 -2.6905 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 0.1594 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -0.6219 -3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 1.0910 -3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 -3.1441 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -1.7636 3.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -2.9293 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -1.4678 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 28 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 9 33 1 0 0 0 0 10 27 3 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 24 25 2 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 54691659 > 0.8 > 3 202 52 385 154 148 30 338 403 209 143 325 196 270 7 173 5 144 110 1 142 187 44 128 169 98 27 366 328 308 62 45 50 290 58 363 82 189 36 288 248 60 271 279 183 34 401 131 367 228 359 70 149 319 77 313 400 33 67 391 90 39 147 327 112 49 343 233 160 119 181 74 17 381 71 132 172 352 108 395 301 242 93 32 398 382 215 94 4 259 2 16 226 48 223 390 324 350 253 22 296 66 42 198 157 37 354 95 300 212 275 353 138 176 130 287 306 21 370 38 342 307 397 6 150 123 335 272 247 388 302 207 179 100 76 269 14 254 133 23 332 266 362 86 227 10 293 164 191 24 177 377 383 277 68 348 394 396 9 141 355 43 185 40 375 336 113 85 347 105 320 239 274 231 194 197 180 316 109 99 364 120 386 322 102 92 101 97 91 387 158 339 305 63 122 159 208 64 262 12 214 311 349 55 87 57 29 8 378 357 334 53 281 152 51 331 356 124 369 295 243 11 257 374 84 221 54 201 61 118 25 376 210 195 298 59 244 317 264 146 83 351 31 312 261 178 371 193 278 299 333 18 222 205 289 56 204 167 15 238 188 345 184 111 276 255 136 267 341 41 72 219 246 402 361 225 168 69 241 218 35 251 166 240 117 318 80 203 329 237 200 303 229 13 245 65 314 286 358 217 161 96 46 127 235 73 47 384 315 372 171 379 79 346 260 170 399 263 19 321 28 252 206 126 273 292 121 368 107 280 116 216 323 89 310 249 155 88 291 20 134 373 283 163 330 81 360 26 125 199 115 213 285 186 393 137 256 337 145 230 344 282 75 182 135 156 104 294 78 232 265 326 236 165 103 268 365 162 174 192 297 151 309 175 234 190 129 284 304 211 389 140 114 250 220 258 106 392 340 153 139 380 224 > 34 1 -0.18 10 -0.56 11 0.06 12 -0.01 13 0.02 14 0.1 15 0.12 16 0.12 17 -0.14 18 0.08 19 -0.15 2 -0.08 20 0.29 21 -0.14 22 0.62 23 0.57 24 0.18 25 -0.15 26 0.14 27 0.54 28 0.28 29 0.37 3 -0.29 30 0.15 33 0.37 34 0.15 35 0.15 39 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.57 8 -0.49 9 -0.55 > 6 > 10 1 10 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 2 11 12 13 14 rings 6 15 17 18 19 24 25 rings 6 8 11 12 16 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 0342874B00000003 > 74.9065 > 50.818 > 10928967 22 18201733859333146886 12156800 1 14244084455633505924 12363563 72 17988062414489994428 12539773 59 18117301184371945557 12553582 1 18411987978690611731 12596599 1 18059861687550794347 12633257 1 17130736979038313359 12788726 201 18338233752765496377 13383661 66 15895050071663930550 13947920 24 16664048293802797220 13965767 371 10015599293531503594 14114206 34 18260831483706155231 14251751 93 18189630353750743214 14279260 333 17826815654924067378 150020 26 14043256659586411877 15484559 13 13779438354218218630 15664445 248 17607794308311461885 17809404 112 18057012810184510938 17974551 9 14114751183316823046 19315092 285 14761485078273642308 19319366 153 17824845350764422384 20587220 17 17047706478484493075 20775530 9 18340207508811647143 21133410 62 15317388626967298774 21285901 2 17612834456901904021 21315764 21 16156490370104994491 22907989 373 17675923201152846327 238 59 18044643445942493226 35225 105 18267875982081320573 469060 322 14276312498499857370 70251023 43 18270114746611616823 > 547.38 8.59 4.3 2.8 8.45 1.23 -0.48 -6.93 -4.02 -3.19 -0.09 -0.33 -0.39 0.05 > 1147.666 > 310.6 > 2 5 10 $$$$