1589755 -OEChem-04192423093D 40 43 0 0 0 0 0 0 0999 V2000 7.3953 -1.4458 0.6810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8123 0.2443 2.0824 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 2.0151 -1.9460 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 0.8018 2.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 -0.7080 -0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 1.9974 0.2473 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 1.1435 0.2811 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4115 -0.7270 -1.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5094 0.4076 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 2.4120 -1.5683 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5160 -0.0435 -1.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -1.3387 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 0.5199 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -0.0219 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 1.1485 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 -1.8595 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 -1.4462 -1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 1.7939 1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 -0.5050 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 0.9372 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 1.8653 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 1.4706 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -2.4949 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 -2.0817 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -2.6060 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -1.1127 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 0.3295 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8831 -0.6956 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 2.3432 2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 2.4294 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 -1.9393 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -1.0376 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 -0.8480 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.7440 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 -2.9299 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -2.1655 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 2.5330 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -3.1045 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -1.9107 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 0.6675 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 37 1 0 0 0 0 7 15 2 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 21 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 17 24 2 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 26 1 0 0 0 0 19 33 1 0 0 0 0 20 27 2 0 0 0 0 20 34 1 0 0 0 0 23 25 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 38 1 0 0 0 0 26 28 2 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 M END > 1589755 > 0.8 > 1 424 158 310 179 14 384 230 400 93 104 389 275 31 419 422 173 185 157 44 346 329 390 20 266 369 358 111 83 351 171 420 177 374 303 382 74 252 355 195 134 311 314 76 365 69 202 392 114 123 246 30 71 397 73 55 49 428 302 373 52 28 96 368 421 129 100 239 313 127 309 12 97 426 279 214 286 395 61 135 343 361 5 148 242 106 347 133 259 75 412 47 335 216 56 192 231 320 337 243 89 408 251 164 17 427 298 417 304 159 418 211 54 180 429 3 366 11 312 220 383 245 2 110 24 34 308 393 25 349 376 198 90 380 81 22 410 62 352 190 359 85 377 324 92 271 160 167 253 293 48 207 272 126 38 6 4 306 332 201 132 353 206 398 326 59 117 50 396 154 212 119 342 26 113 235 197 116 227 232 101 402 321 64 184 10 122 325 370 193 151 32 287 53 213 115 150 41 58 328 294 285 378 21 423 401 268 323 209 292 191 399 345 138 146 176 331 172 182 333 404 77 51 84 145 204 222 341 237 8 385 357 46 43 425 350 319 131 87 13 280 7 141 199 407 37 339 218 284 82 15 140 9 256 250 248 283 108 166 344 219 260 416 228 156 63 33 305 124 60 102 241 36 348 163 254 65 226 379 233 80 40 249 430 178 205 187 79 278 381 372 19 403 121 39 161 330 225 120 289 307 86 128 103 175 196 203 264 27 170 364 270 105 142 409 169 406 224 99 265 391 336 181 234 88 107 174 162 168 215 188 315 277 247 300 152 340 296 432 70 23 317 334 155 411 165 186 405 144 149 200 386 98 45 136 18 327 67 221 281 236 291 91 267 35 16 290 338 29 322 125 240 42 367 274 57 208 394 78 354 183 194 263 356 431 94 143 109 318 387 316 244 297 375 257 362 388 95 118 139 258 261 189 210 273 112 414 72 130 371 363 217 137 288 415 238 276 262 229 153 413 255 301 360 66 223 68 282 295 269 147 299 > 37 1 -0.18 10 -0.51 12 -0.02 13 0.05 14 0.24 15 0.33 16 -0.15 17 -0.15 18 0.29 19 -0.15 2 -0.29 20 -0.15 21 0.58 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 0.18 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.59 6 -0.49 7 -0.57 8 -0.42 9 -0.34 > 7 > 8 1 4 acceptor 1 6 donor 1 7 acceptor 3 5 9 14 cation 5 3 7 10 15 21 rings 5 5 8 9 11 14 rings 6 12 16 17 23 24 25 rings 6 13 19 20 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 001841FB00000001 > 74.1172 > 40.602 > 10165383 225 14490184990972740953 11513181 2 17559401257845349727 11646440 116 17489315234690956347 11828532 37 17201623675361749351 12166972 35 18338793550186197933 12236239 1 18410295830363983840 12422481 6 18196379113203969090 12788726 201 18342749511192314352 13583140 156 17313678147531349011 13947920 75 18131069346748396714 14068700 675 18060129968462155776 14840074 17 18334583434153314552 15183329 4 18040426681326512046 15219462 58 12749864899325843748 15420108 30 17767413378721497457 15439362 3 17252852867609083012 16752209 62 18131361824924787368 17349148 13 18271535263867963349 19319366 153 16894294953094925308 20511986 3 18339353184477971172 23198884 109 13912321257500144292 23559900 14 18129654343734264608 339767 52 18408038533424592050 4098825 35 12901540214328939832 513202 73 17678738930504753562 6138700 20 18409725149469670255 7064713 232 18200322013445978416 7226269 152 18060140938045928625 > 545.06 13.37 2.68 1.9 14.71 0.27 -0.2 3.07 -1.27 0.03 0.44 -1.6 -0.43 -2.08 > 1157.482 > 307.1 > 2 5 10 $$$$