5259765 -OEChem-10171913583D 42 44 0 1 0 0 0 0 0999 V2000 -7.3549 -2.1701 1.5299 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 0.9436 0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 -1.2752 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.8053 1.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 0.4407 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 0.5385 -0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3232 -0.0157 -0.8845 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8805 -0.0032 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 -1.3681 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 0.5141 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 1.1498 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 1.1539 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -0.1508 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 0.4641 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 1.1289 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -0.1757 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 -0.2570 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6159 -2.5097 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 -0.1425 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 -1.0988 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 0.9200 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 -0.9912 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6601 1.0274 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2973 0.0718 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 0.3183 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -1.0028 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 0.6850 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1712 -1.6539 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 -2.1353 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 1.6854 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -0.6555 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 1.6287 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 -0.7114 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 -1.3202 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 0.1762 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6646 -2.3768 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5531 -3.2931 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0516 -2.8023 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 -1.9251 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 1.6719 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2278 1.8556 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3626 0.1686 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 11 2 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 5259765 > 0.8 > 1 149 342 296 215 266 363 357 183 123 284 203 138 292 365 208 328 17 232 9 176 263 361 158 300 115 16 268 180 206 356 30 186 318 120 102 109 43 160 316 204 372 87 6 254 144 163 57 53 188 150 202 350 264 211 235 169 75 289 366 165 241 335 153 321 290 98 178 358 116 97 250 329 212 207 346 320 348 172 237 309 219 177 3 132 280 159 323 218 367 26 319 234 351 247 209 63 305 200 304 142 2 174 156 286 275 371 252 88 258 182 161 148 324 239 167 184 243 278 354 59 276 192 89 95 302 93 340 78 355 171 347 220 18 14 344 303 364 86 20 151 306 274 282 362 315 265 77 205 297 345 112 168 139 226 10 195 242 119 193 170 257 7 185 307 214 108 251 15 191 69 311 349 157 213 143 283 260 118 62 298 233 121 111 225 126 331 352 339 130 21 223 122 196 145 114 105 103 210 327 90 277 337 325 227 221 273 100 249 229 85 55 222 164 228 92 370 336 198 310 147 301 285 271 136 190 104 129 359 19 22 236 134 34 152 154 70 189 295 368 253 68 240 94 308 125 99 231 369 31 50 181 338 259 279 76 353 83 175 146 8 281 216 52 255 131 79 101 133 137 360 45 343 113 27 124 46 299 67 74 194 117 140 58 217 201 267 5 317 42 199 11 256 107 71 230 29 341 35 84 166 326 81 322 312 23 13 41 25 64 96 60 80 332 61 39 37 38 261 36 291 173 44 40 313 334 224 269 179 244 288 128 248 48 238 262 333 110 155 106 287 4 294 141 245 187 12 246 47 91 32 330 197 127 314 73 24 33 272 54 162 51 66 65 135 270 28 72 49 293 82 56 > 32 1 -0.18 10 0.12 11 0.78 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.42 18 0.28 19 -0.14 2 -0.43 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.36 6 -0.48 7 0.28 8 0.3 9 0.28 > 6.8 > 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 6 7 8 11 rings 6 10 12 13 14 15 16 rings 6 19 20 21 22 23 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 005041F500000001 > 77.767 > 30.448 > 10066227 49 18041559131592036794 10299344 5 16443062812087412241 11089746 13 14476962303044740707 11315181 36 17240483646355479773 11524674 6 18202566202994944367 11719270 70 17917428701106078334 12166972 35 18114186353719454869 12236239 1 16153703246163147333 12516196 113 14836405835150399145 12616971 3 17131827694203984300 13533116 47 18272650121978507318 13668630 136 17458064880329590579 13862211 1 17561079206925043796 13885169 127 18260546680124742869 14251752 14 18411135810171691701 14251764 18 17275386508480245224 14344974 204 18119255206278982275 14856354 85 17095527318836176755 14933364 13 18260830418987165893 15183329 4 15864350285434269427 15348495 7 18200592635077092667 15352257 5 18187367631751192283 15475509 35 18337379458538751202 15510794 2 18408600383855933419 1818759 1 18271534109318781270 18335252 98 18261679272186607908 19841028 212 17970624092225059138 21150785 3 15936414450450471478 21236236 1 17418100880330689441 21267235 1 17703797990502881564 21623969 137 18131079246648312999 21781051 124 18335151907440726290 21792934 111 17346309375910368153 21792961 116 18339357471076690445 2303208 19 18411140268627209273 23035841 295 17894348882676027055 23522609 53 15912219783587509353 23536379 177 18113056034638787341 23559900 14 18338792420140683840 23576562 1 12324827754892777059 24771293 8 14261342575005552106 29717793 49 17458069253212550518 3004659 81 18113897144033527826 3178227 256 17988929984866892122 328311 84 18410014342671202287 33532 11 18186518783194545466 34797466 226 17821733879013473324 397830 11 18194681703753322881 4073 2 18199181974280002050 4340502 62 18334573559675698694 465052 167 18343023294145777022 5104073 3 16199319664127641350 5758199 1 14548738404298549695 58083652 198 17489583481105202921 59755656 215 18335420136400263975 6438161 24 17822003169938254602 > 467.32 23.57 1.77 1.26 4.59 1.1 0.18 12.61 1.27 -0.86 0.65 -0.14 -0.2 2.04 > 990.015 > 263.9 > 2 5 10 $$$$