24952580 -OEChem-04232412363D 45 47 0 1 0 0 0 0 0999 V2000 5.6763 0.6060 1.7081 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -3.8697 0.7796 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 3.7853 -1.9755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 -1.9969 1.7452 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -1.1488 -2.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9589 -0.6198 2.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2998 1.1476 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -1.5419 -0.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -1.6302 -1.4862 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1046 -1.1644 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -0.1628 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -1.2702 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 1.1195 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 -3.0531 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 -1.3055 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 2.0041 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -0.0360 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -1.8559 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 -0.4229 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.3345 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 0.4008 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 -1.4189 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 -0.2906 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 2.4378 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 2.3826 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 3.2499 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 3.1948 1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 3.6285 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 0.1650 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -0.9746 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 0.9063 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 1.7110 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 -1.6881 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 -3.8010 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 -3.1421 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0979 -3.3162 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 0.5151 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 -2.7343 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 1.2827 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 -1.9859 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 2.1418 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 2.0646 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 3.4911 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 4.2611 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7741 -0.3045 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 15 2 0 0 0 0 6 29 1 0 0 0 0 6 45 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 24952580 > 0.8 > 1 184 155 280 274 354 317 151 246 364 71 319 223 303 97 248 355 273 284 144 211 379 137 129 148 219 287 66 337 205 237 95 169 217 290 353 375 321 258 130 393 376 263 231 309 197 203 36 305 276 176 62 360 329 139 220 349 306 185 365 98 199 69 323 131 363 238 373 335 177 310 322 91 122 212 357 183 326 196 108 285 48 233 242 386 215 282 299 283 245 172 186 96 14 19 336 123 369 281 216 265 308 200 180 174 195 40 307 380 372 105 358 316 160 132 39 377 366 109 143 259 271 194 391 362 82 164 141 374 213 298 311 55 224 120 80 239 250 41 256 23 378 244 384 116 320 370 350 341 260 209 189 367 394 218 72 49 28 32 93 395 54 140 324 270 74 229 113 127 313 88 134 138 292 206 277 165 107 388 166 18 342 296 16 225 161 198 222 5 112 181 339 163 334 115 330 76 154 251 304 392 84 35 382 126 312 146 264 289 3 381 81 57 92 86 351 100 87 119 359 136 187 286 234 275 37 297 338 142 235 52 315 173 268 252 253 301 75 38 25 356 128 346 124 167 347 153 179 344 368 30 67 8 33 279 247 46 345 348 266 133 269 34 272 210 188 325 145 192 227 214 385 300 201 208 371 65 104 13 182 70 383 150 110 117 89 149 171 101 152 59 24 294 6 318 125 295 162 343 331 193 352 255 261 83 168 262 20 243 288 61 60 50 44 170 178 106 27 333 7 157 387 77 228 249 278 159 314 102 226 328 90 103 118 254 68 240 361 9 389 73 340 221 204 22 15 47 56 121 99 232 332 2 31 17 64 11 85 43 207 291 63 78 111 390 21 114 267 10 230 53 190 79 158 202 327 42 51 12 257 156 191 147 4 241 302 236 175 29 26 45 94 293 58 135 > 38 1 -0.12 10 -0.14 11 -0.18 12 -0.09 13 0.32 15 0.72 16 -0.14 17 -0.15 18 -0.15 19 0.16 2 -0.12 20 0.16 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.63 3 -0.18 33 0.37 37 0.15 38 0.15 39 0.15 4 -0.08 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.73 9 0.44 > 7 > 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 6 7 29 anion 5 4 11 12 19 20 rings 6 10 17 18 21 22 23 rings 6 16 24 25 26 27 28 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 017CBF0400000001 > 66.7357 > 40.654 > 10119406 146 15462976438753798950 10190108 129 18335141939438441058 10688039 33 18113896018235488972 11828532 37 16806179894594138907 12422481 6 18196660596871042777 12597179 24 12541852671856306670 12633257 1 18272364304230399125 13075007 39 18188788244076827697 13140716 1 18196080260710191060 13402501 40 18265597802610724061 13583140 156 18261102011349993751 13965767 371 17988913475461135610 14765038 42 18199463441183989976 14790565 3 17830731320514760364 14866123 147 16389010471947041187 150020 26 18335425711726743609 151778 21 18045230589658033565 15238133 3 18335426789731710878 15420108 30 17843951770884851908 15475509 84 18045498616907472242 1601671 61 18202283649832878420 16110190 28 18339356482812537432 17980427 23 17702932746895828639 1979834 28 18131361773675369319 21033648 29 17203602718339035450 2132832 1 17483363667821853798 21927370 108 17824527593017441954 3472631 163 15554445206525825027 3680242 22 18338244747802250371 392239 28 18055321822148283888 513532 50 17060071345177781348 5283268 108 18340773624372119854 6009941 240 17169251660025340620 60111433 81 17203316845416126385 8509985 295 18410294705156242887 > 583.68 11.02 4.84 2.04 10.9 2.65 0.24 -2.56 -8.28 -2.23 0.71 0.56 -0.13 -0.18 > 1219.756 > 332.7 > 2 5 10 $$$$