11636037 -OEChem-04192416433D 80 84 0 1 0 0 0 0 0999 V2000 1.3511 -0.0231 2.7787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 5.5370 0.6165 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 -1.9831 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 -3.0571 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 -1.3505 -1.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0055 -1.2798 -2.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5645 -3.9317 1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3594 -2.1152 1.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 -0.1330 0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 0.9464 -1.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1303 -0.7079 -0.4950 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5256 0.3157 -0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1799 1.5764 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 -0.7821 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 1.2540 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 0.0817 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 0.3043 -1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.8100 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 2.8945 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 2.2257 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 0.0295 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -0.0827 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 3.8872 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 -0.9474 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 3.5553 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 -0.1873 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 -0.2997 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -0.3519 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -2.0655 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -0.2426 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7832 0.0602 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -2.1773 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2003 0.9743 -2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8536 -0.0517 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 2.2330 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9604 -1.1704 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4878 0.7557 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 2.9539 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 -0.5235 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1881 1.8347 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 -4.1245 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3803 1.6137 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8349 0.3110 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6341 -2.0675 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9548 -0.2146 -2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1015 -2.6642 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -0.6411 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 0.4022 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 1.1468 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 -1.7917 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 -0.2869 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 3.1418 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 1.9935 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 0.1450 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 4.3328 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -0.4295 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 -0.5213 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7355 0.9280 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 -3.0483 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 0.1850 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 1.9200 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5685 0.7640 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 2.0952 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 2.8574 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 2.3795 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 3.1644 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 3.9101 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 -1.4074 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8319 2.8523 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 -4.8119 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -3.7593 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -4.6665 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9448 2.4448 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7528 0.0749 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3203 -2.6677 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7281 -2.0337 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4687 -0.1249 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4976 0.7292 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7157 -0.4666 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2317 -4.3493 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 14 2 0 0 0 0 4 29 1 0 0 0 0 4 41 1 0 0 0 0 5 30 2 0 0 0 0 6 36 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 7 80 1 0 0 0 0 8 46 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 30 1 0 0 0 0 10 33 1 0 0 0 0 10 35 1 0 0 0 0 11 39 1 0 0 0 0 11 43 2 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 23 2 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 31 34 2 0 0 0 0 31 58 1 0 0 0 0 32 36 2 0 0 0 0 32 59 1 0 0 0 0 33 37 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 38 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 40 42 2 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 43 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 44 46 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 45 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 M CHG 1 11 1 M END > 11636037 > 1.2 > 1 196 148 320 408 242 134 280 397 173 325 13 403 212 302 407 9 346 312 295 118 111 83 284 226 266 183 371 208 393 126 172 162 73 84 186 174 331 55 92 411 244 158 309 383 339 76 385 247 376 358 350 2 195 80 402 115 229 149 317 278 64 396 282 207 168 24 265 381 289 355 263 395 66 224 130 108 364 220 33 169 336 270 363 151 60 59 23 400 307 177 241 271 85 405 206 367 217 306 106 340 203 223 239 332 384 32 166 391 333 69 210 380 374 232 305 259 272 88 135 14 116 347 153 103 267 22 299 16 228 39 345 35 120 141 110 216 81 398 413 298 351 145 34 113 343 131 98 133 388 185 378 57 399 412 362 175 121 269 193 372 292 188 199 310 82 262 276 154 319 356 119 214 337 328 235 287 49 353 74 89 20 19 143 100 160 94 146 68 275 157 107 290 176 253 213 387 359 311 308 189 301 296 128 314 369 234 392 324 52 117 341 258 67 409 78 233 50 79 285 147 315 300 390 404 354 318 394 138 365 294 366 377 97 21 51 260 382 335 62 171 127 101 142 156 70 164 222 167 274 165 255 7 357 281 349 112 45 38 105 104 268 200 61 47 261 53 163 65 227 249 46 194 209 273 87 326 86 237 95 197 352 250 12 379 401 123 218 187 90 256 410 37 240 25 251 230 43 389 221 252 31 406 334 150 303 58 238 248 321 124 11 152 71 327 204 202 361 140 109 293 342 161 159 316 27 178 279 63 344 198 225 129 30 231 246 283 180 122 18 286 360 330 191 75 304 54 29 329 15 190 205 125 322 42 215 370 211 219 236 257 28 288 36 243 72 338 297 179 373 41 277 155 114 386 264 8 348 136 368 10 144 323 245 254 17 139 375 91 184 56 137 201 182 313 40 96 6 44 4 48 170 99 192 132 93 181 77 3 291 102 26 5 > 58 1 -0.18 10 -0.66 11 -0.21 12 0.35 13 -0.14 14 0.57 15 0.12 16 -0.14 18 0.44 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 0.18 24 -0.14 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.54 31 -0.15 32 -0.15 33 0.44 34 -0.15 35 0.3 36 0.08 37 -0.14 39 0.21 4 -0.36 40 -0.15 41 0.28 42 -0.15 43 0.21 44 0.55 45 0.28 46 0.66 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 62 0.15 68 0.15 69 0.15 7 -0.65 73 0.15 74 0.15 8 -0.57 80 0.5 9 -0.48 > 12.4 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 46 anion 5 9 12 13 14 15 rings 6 11 37 39 40 42 43 rings 6 13 15 19 20 23 25 rings 6 16 21 22 26 27 28 rings 6 24 29 31 32 34 36 rings > 46 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00B18D4500000001 > 170.0952 > 61.046 > 11115154 58 18410295783605296328 11135926 11 14908176426873985557 11443803 9 14273463586990275408 11456790 92 16702023089006533219 11621639 179 18116699725779010013 11672396 43 17918280843854596033 11828042 200 18411423874071729588 12013929 2 18341045226248152637 12144600 37 18338233869141017979 12166972 35 17775273963674047288 13782708 43 18187357719419704043 13811026 1 18410290324294869546 13947947 19 15574719114558121707 14294032 229 16226033484725317879 14747282 305 15625116222028223358 150020 25 18334005104433611933 15064986 266 18130793330522210177 15198563 99 18267879290035268964 15439362 3 18197489839403370264 18608769 82 18040713650289035359 20105231 36 18413670201585734071 21792965 169 17846504759137721657 23569943 247 17755854217205344210 23576562 1 18339920541104658300 249057 3 18271800228863612412 4098825 35 18412537722083600161 4516262 110 12612752437047304458 484989 97 18335982047535920345 49967989 163 16443636808982050355 5028188 123 17967814943036283695 57527295 17 18041560226707749880 5776283 40 18333732420643377146 > 900.24 29.56 4.45 1.99 24.03 3.11 -0.23 -20.29 10.83 -1.87 -1.27 -0.95 -0.1 4.29 > 1951.409 > 497.2 > 2 5 10 $$$$