23723882 -OEChem-04252422533D 57 59 0 0 0 0 0 0 0999 V2000 6.0518 -2.6367 1.7108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 2.0944 0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -1.4779 0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 1.8531 -1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 -0.2687 1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 -0.3475 -1.1207 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 0.0305 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -0.7881 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 0.1074 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -0.3309 -2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 0.5330 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -0.6696 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 1.4275 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 0.0363 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 -0.8306 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 -0.0526 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 3.4199 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 -1.1661 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 0.9806 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2447 -1.1885 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 4.0211 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 -1.2480 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6068 0.8988 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7895 -0.2156 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6101 -0.8551 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 -1.2310 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9426 -0.5597 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5257 -0.9357 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9004 -0.6002 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -0.7176 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 -1.8514 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 0.8001 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -0.8763 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 0.6661 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -1.0189 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 0.5106 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 1.5764 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -0.1455 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 -1.6658 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 1.0496 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -0.6380 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 0.1545 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -1.4673 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 4.0304 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 3.3802 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0103 -1.9803 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 1.8531 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 4.0498 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 3.4104 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 5.0370 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 1.7109 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 -0.8408 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9053 -1.4915 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2362 -0.3049 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2716 -0.9674 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9382 -0.3719 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4228 0.5360 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 13 2 0 0 0 0 5 24 1 0 0 0 0 5 57 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 23723882 > 1 > 2 224 12 196 269 290 307 138 72 105 378 204 191 21 152 383 239 390 375 113 186 214 376 284 165 39 112 233 333 37 305 274 387 283 334 392 179 192 303 137 358 332 270 160 323 195 181 102 6 220 276 384 242 200 278 148 114 139 129 277 298 251 174 41 141 294 83 108 372 180 98 118 49 366 207 322 237 183 288 91 213 370 389 231 212 51 106 35 364 193 158 93 170 281 261 252 386 360 379 123 110 99 209 185 144 40 140 177 238 128 81 354 282 157 309 324 240 302 380 59 232 391 28 279 235 94 101 230 97 38 359 168 280 318 393 89 136 30 346 321 32 176 256 188 326 194 15 285 87 130 247 221 347 163 178 171 23 206 65 33 371 243 254 127 121 104 44 197 34 1 131 134 314 19 151 190 255 311 362 122 52 56 199 146 343 167 53 61 316 169 357 25 164 267 225 119 356 124 336 319 363 57 262 258 161 47 116 329 36 229 341 300 352 335 301 31 219 145 153 184 198 24 133 75 315 304 80 263 245 377 368 241 159 16 17 92 211 77 78 103 337 5 149 257 223 85 9 117 234 58 388 73 173 115 218 126 69 353 265 264 120 361 76 250 84 260 4 266 373 107 20 382 369 66 70 342 202 182 295 88 327 3 287 317 253 216 203 349 189 289 26 95 74 293 96 367 227 162 132 236 325 330 259 381 365 187 205 11 217 210 18 201 156 43 215 79 13 109 27 248 50 348 172 125 68 296 331 385 338 208 340 48 297 64 29 55 320 344 60 272 328 143 308 271 286 67 166 142 71 150 82 374 90 222 268 292 350 339 355 111 246 351 147 155 135 100 249 154 10 22 226 291 310 228 14 306 275 8 175 45 7 313 345 63 299 86 312 273 62 42 244 54 46 > 34 1 -0.18 10 0.27 11 0.27 13 0.66 14 0.41 15 0.28 16 -0.14 17 0.28 18 -0.15 19 -0.15 2 -0.43 20 0.08 22 0.18 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 4 -0.57 46 0.15 47 0.15 5 -0.53 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.45 6 -0.81 7 0.06 > 10.2 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 6 16 18 19 22 23 24 rings 6 20 25 26 27 28 29 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0169FF6A00000002 > 76.7023 > 35.522 > 10 15 15697997440227074582 102385 1 17696205711904254567 10930396 42 18129643297278443210 12107698 1 18341611533905916472 12516196 113 18272940448887817031 12788726 201 18411138009321574123 12857493 111 18131069338122572369 13073987 5 18341609271027350528 13533116 47 18113336423421457434 13540713 4 17487069855378495572 13914758 101 16515398551874837669 14028597 1 18260834757072596203 14118638 360 18408606934055411290 14150022 121 17346324765158147673 14294032 229 17418374683867944932 15131766 46 14475810079267725514 15183329 4 13912319092514984215 15188451 53 18040432183902278630 18006028 8 18341895212432522997 19841028 212 16805874101449886042 21792934 111 18410568505095474169 21814621 53 16661214770860792245 22079108 93 15195566801510790710 22224240 67 16917351450005247342 23559900 14 17823134686728409389 23929065 36 18271803459138669713 3009799 131 18259706726745890701 3633792 109 17531521001781745091 4258327 124 10735584851848391546 5104073 3 18339919295938383226 5219985 9 18343018917727440265 5758199 1 15985110721191837263 58083652 198 18271805774605921161 5969126 39 18202001015157547085 6441014 3 16887491751465743954 6523845 18 16702032963573937196 9689198 14 12967133817396960719 > 570.22 22.33 2.65 1.73 2.74 3.38 0.13 -11.47 -5.79 1.41 -1.78 -0.57 0.05 -1.72 > 1195.163 > 322 > 2 5 10 $$$$