18619541 -OEChem-04232415073D 72 76 0 1 0 0 0 0 0999 V2000 -5.3378 1.2946 -3.0422 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -0.1222 0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -3.1046 1.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 0.0837 -1.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 -0.7471 2.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 -0.0945 1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 3.4107 -0.8924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 5.4524 0.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 -2.1530 0.5518 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -0.9299 -1.4244 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0279 -4.3571 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 -5.6069 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 -5.4402 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 -3.0858 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -1.2536 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -2.2807 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 -1.3786 -0.3669 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2877 0.0029 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 0.6888 -0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6744 -1.7004 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7422 -1.3567 0.0364 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5682 -1.9641 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 -0.3989 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 -0.0582 -2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 0.6242 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -0.7666 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 -1.6579 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 1.8274 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 0.7662 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8432 -0.8821 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 -0.6621 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3720 0.3305 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 3.1354 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 1.5479 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 4.1686 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 2.5809 2.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 3.8913 2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 4.3110 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 5.8850 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 -4.2519 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6329 -5.5716 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 -6.3094 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 -6.0293 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 -5.2810 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 -3.2792 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 -2.6075 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 -1.4224 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 1.0746 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -2.7313 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -1.5834 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 -2.1878 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 -2.5698 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 -2.6365 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3120 0.1279 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1141 -0.9821 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 0.6983 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 -0.6830 -3.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2942 1.2125 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 1.3263 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 -2.5884 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 1.7311 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8286 -1.2455 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 0.5332 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 2.3649 3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 -0.2976 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 4.6910 3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 5.3162 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 4.3285 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 3.9758 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 6.9216 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 5.8421 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 5.2718 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 16 2 0 0 0 0 4 26 2 0 0 0 0 5 31 1 0 0 0 0 5 65 1 0 0 0 0 6 31 2 0 0 0 0 7 33 1 0 0 0 0 7 38 1 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 28 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > 18619541 > 1.2 > 1 84 358 192 257 203 309 104 63 260 108 256 245 43 352 223 146 132 357 261 156 187 3 169 310 172 52 290 281 69 214 109 47 208 243 170 248 197 71 343 116 319 212 233 153 297 162 275 269 353 286 173 210 128 240 56 105 142 292 255 263 185 285 193 176 28 342 127 196 136 201 102 270 45 322 360 234 82 91 311 76 65 41 151 341 87 362 103 115 18 122 113 291 348 301 317 276 183 204 181 143 131 111 329 314 277 231 19 230 228 20 307 331 279 42 168 8 171 54 282 39 99 134 139 272 224 363 349 44 351 80 313 40 288 67 236 207 186 295 118 167 320 135 249 189 30 179 232 215 280 150 289 86 159 213 145 126 206 164 110 141 124 37 334 182 160 148 10 98 70 332 308 253 198 89 225 335 239 4 222 68 271 121 337 174 246 312 298 16 94 21 157 302 247 306 227 258 328 26 61 229 129 318 188 251 177 346 315 163 316 101 350 15 235 221 49 165 92 278 304 93 25 34 88 216 149 299 327 154 48 259 338 205 31 273 120 125 46 95 344 330 166 252 161 293 13 130 345 81 107 85 144 244 22 211 60 73 158 218 117 250 58 242 355 217 194 254 209 336 11 237 23 152 123 9 266 287 62 96 114 50 57 220 27 178 300 55 97 106 200 66 90 112 133 199 294 268 35 339 303 340 347 36 305 226 296 155 264 354 140 321 17 137 33 359 77 191 361 326 38 238 72 119 74 147 53 100 219 241 184 202 79 24 323 75 138 29 333 14 274 180 284 283 83 175 32 59 64 356 265 7 51 78 190 262 325 6 324 12 267 5 195 2 > 49 1 -0.18 10 -0.66 11 -0.19 12 -0.2 13 -0.2 14 0.4 15 0.12 16 0.57 17 0.34 18 -0.14 19 0.57 2 -0.56 20 0.06 21 0.06 22 0.3 24 0.3 26 0.57 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.66 32 0.18 33 0.08 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 5 -0.65 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.5 66 0.15 7 -0.36 8 -0.36 9 -0.48 > 11.6 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 31 anion 6 10 21 22 23 24 25 rings 6 15 18 27 29 30 32 rings 6 28 33 34 35 36 37 rings 7 2 9 15 16 17 18 19 rings > 39 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 011C1C9500000001 > 139.7678 > 60.975 > 10074138 170 18340500962468029515 10816530 145 18335717056511705891 11297750 10 18046062937615077751 11488393 25 17764023971215136307 12293681 160 18266164064225893207 12788726 201 18267856199235101783 131258 38 16818603408850889115 13540713 4 17758107486857842199 140371 6 18412271618383619494 14932701 244 17845073091892878788 150020 26 17765138862846609881 15463212 79 17909554956405108625 15775530 1 17834665377307836783 16114785 44 18057062219715099219 18393751 57 17978254676175866777 19315092 285 17315611128139173776 19319366 153 17692825791384928457 20600515 1 18337379547793794129 21639891 77 18335985388862591299 22956985 138 17614555269439623930 23559900 14 18336550413707580134 283562 15 18195519303827258503 3380486 145 17701526536022544534 469060 322 18117293475185587697 508706 21 18200600203078363808 5171179 24 17977665634728521231 57527306 92 17917156001427495777 > 753.42 11.72 7.8 2.64 20.68 3.59 -0.18 -8 -4.82 -8.83 5.84 -1.28 1.68 1.44 > 1608.318 > 416.7 > 2 5 10 $$$$