2156586 -OEChem-05052408173D 47 50 0 0 0 0 0 0 0999 V2000 -2.6515 4.7336 0.8959 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 -1.4576 -0.1177 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 0.5084 -0.1853 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 -3.9147 0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 1.4530 -0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 -2.2770 1.6553 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -0.7617 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 -0.3736 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 0.9936 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 0.4031 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 1.9023 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 -1.9956 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 0.3953 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -1.8581 1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 -2.8156 1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -2.0187 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 -0.8404 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 2.2087 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 2.4681 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 3.0851 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 3.3446 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1385 -2.1379 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 -2.8789 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 3.6530 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 -1.1444 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -1.3979 -1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 -0.1943 -2.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 0.9174 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 2.4216 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 -2.9257 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -0.9288 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -2.3081 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 1.3121 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -3.0156 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -3.7767 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 -2.9677 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1398 -0.8814 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 1.7742 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 2.2365 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 -1.4369 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4184 -1.6681 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -2.8686 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 3.3159 2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 3.7784 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 -2.3859 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 -0.1462 -3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 1.9505 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 2156586 > 1 > 1 89 240 251 375 39 189 377 282 260 66 327 108 96 246 295 220 27 88 299 116 40 320 366 236 54 226 310 369 126 45 280 297 273 52 255 345 281 335 69 304 248 217 215 259 117 352 17 263 74 124 101 296 77 8 142 243 319 373 232 212 270 55 371 306 56 163 149 382 322 22 221 315 168 72 34 53 204 191 386 141 175 122 288 271 374 312 188 331 376 115 203 20 185 153 350 99 200 303 284 238 219 162 249 242 176 180 46 294 333 177 316 329 109 364 313 356 283 213 107 341 137 324 78 234 97 145 218 60 202 285 121 33 287 338 231 277 201 358 30 49 132 71 182 387 241 82 381 42 269 152 222 57 330 379 347 100 83 91 131 85 165 35 171 59 15 123 365 237 23 208 87 207 368 138 119 349 95 157 229 223 173 51 195 10 385 239 337 227 340 275 48 79 105 261 144 348 103 209 308 90 170 6 210 292 50 178 37 155 318 92 199 184 156 194 111 262 68 311 291 76 339 224 274 354 166 64 372 359 12 114 267 146 164 25 169 302 161 183 298 127 181 384 18 14 160 151 16 172 328 309 197 70 94 29 247 174 63 43 264 159 378 278 252 21 367 326 154 44 4 134 380 75 344 357 250 332 130 9 300 112 135 325 73 245 93 192 362 216 370 11 336 301 167 113 355 128 276 190 148 110 62 351 334 129 235 346 353 84 102 293 290 343 36 256 272 24 133 314 305 80 125 206 3 5 289 179 143 342 67 265 205 230 158 32 258 140 28 81 38 279 244 268 187 13 361 317 86 31 65 253 41 257 106 2 7 150 383 136 61 286 233 118 254 321 120 363 47 198 139 26 196 266 388 104 19 307 186 214 228 98 323 193 360 58 147 225 211 > 40 1 -0.18 10 -0.15 11 0.05 12 -0.15 13 -0.15 14 0.23 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.24 23 0.57 24 0.18 25 -0.14 26 -0.15 27 -0.15 28 -0.11 29 0.27 3 -0.08 30 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.03 6 -0.73 8 0.05 9 -0.2 > 8 > 8 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 5 3 25 26 27 28 rings 5 5 7 8 9 10 rings 6 11 18 19 20 21 24 rings 6 7 10 12 13 16 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0020E82A00000001 > 49.4912 > 40.689 > 10165383 225 17894628124649747231 11578080 2 12686247140100983046 12293681 4 18411703183762398103 12403259 226 17901392517156799907 12788726 201 18126553536534479617 13134695 92 18057609973694522472 13402501 40 18261109742290834063 1361 2 16106416892985061935 140371 6 18335994163580620356 14114206 34 18194939908460450885 14114211 80 15956707372634992065 14251740 79 18334577893286767602 14251757 17 18259981617052654058 14251757 5 18408884010157650239 14279260 333 18266453201451497678 14659021 117 18412256233705458593 14931854 50 18262221245577759239 15274700 242 17970348105192198616 17138139 8 17696435565748688917 17357779 13 18342177790941431328 19311894 1 18410292532056558131 20775438 99 17119408904249048927 21133410 62 18043244649285354189 221357 26 18263359347292042871 23536364 44 18334294253678558615 23558518 356 18336278838276285396 3027735 51 18197782102593662115 3380486 145 18126004016848691562 3493558 16 17315930041844819268 46194498 28 17608088985711171975 469060 322 16516553030973920531 508706 21 17896869045058434135 5283173 99 18186237346924813822 59755656 520 17979642234480943668 70251023 43 17837758286353063959 7226269 152 18261666043602960058 > 569.96 10.66 5.35 1.8 11.35 3.3 -0.14 -5.04 -5.06 -5.6 2.51 -2.01 -0.4 0.14 > 1205.729 > 322.9 > 2 5 10 $$$$