25535 -OEChem-10091917103D 42 44 0 1 0 0 0 0 0999 V2000 -7.0002 2.6730 1.0396 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 1.9038 1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 -1.2691 1.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 -3.7211 1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 3.2101 -0.4958 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2684 1.2271 -1.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 0.8685 1.5533 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 1.2661 -0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -1.1503 -0.8455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 -1.2373 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 -0.8398 -0.8361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 1.9698 -0.6120 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2827 0.4125 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 0.6560 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -0.5410 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 -0.1850 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 0.3148 -1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -0.2938 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -2.1321 -0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2600 1.4127 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -1.4740 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -3.4927 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 0.0117 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -4.5812 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 1.3850 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8913 -0.5419 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 2.2089 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 0.2820 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7230 1.6573 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -0.3405 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 0.5048 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8161 -0.5772 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 0.8148 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9092 1.5520 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -2.2759 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 -1.3809 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 -4.6923 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -4.3356 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 -5.5294 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 -1.6124 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 3.2843 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8852 -0.1617 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 33 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 34 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 M CHG 2 5 -1 12 1 M END > 25535 > 0.8 > 1 238 105 324 62 344 350 225 208 136 106 158 166 151 228 186 345 65 309 302 129 199 351 325 212 66 321 171 315 126 326 17 293 22 367 222 102 296 348 23 173 274 42 131 124 87 28 116 357 329 333 282 143 40 205 59 260 251 295 221 162 149 16 343 167 93 210 141 165 113 47 11 36 237 78 294 273 181 239 55 346 353 134 310 90 226 187 30 154 84 44 349 172 150 255 29 140 231 148 232 316 145 198 280 342 319 68 335 135 107 81 289 128 330 184 248 253 117 177 52 304 138 20 257 364 160 244 213 86 142 95 96 122 337 363 341 92 209 91 111 301 347 340 35 101 56 51 283 76 194 121 265 25 159 178 153 110 45 164 112 21 339 195 146 104 179 354 12 355 249 61 24 217 7 137 64 313 88 224 70 67 334 120 190 77 297 269 322 214 53 306 26 147 262 201 365 75 49 100 358 155 207 94 188 258 227 203 264 69 323 196 18 43 115 175 252 97 14 60 284 99 271 169 83 48 10 263 277 32 27 139 168 332 31 218 312 234 305 109 361 356 202 103 114 259 219 71 233 176 73 152 352 200 41 98 163 13 281 79 366 183 268 327 291 34 338 2 85 215 89 314 216 119 256 82 303 292 161 220 206 182 290 170 191 204 279 174 270 6 57 336 286 311 46 267 272 300 8 254 276 229 288 9 230 250 192 125 185 197 80 246 287 298 235 211 108 33 54 123 193 261 242 308 243 3 118 299 180 285 318 317 50 247 266 156 359 58 127 157 328 362 4 275 331 320 130 360 72 189 240 38 39 133 37 245 307 132 15 144 278 19 63 223 236 5 241 74 > 38 1 -0.18 10 -0.25 11 -0.18 12 0.91 13 0.12 14 0.12 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.57 20 0.69 21 0.57 22 0.45 23 0.18 24 0.06 25 0.13 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 36 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.52 6 -0.52 7 -0.55 8 -0.55 9 -0.55 > 7 > 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 7 8 13 14 20 rings 6 13 14 15 16 17 18 rings 6 23 25 26 27 28 29 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 24 > 000063BF00000001 > 92.082 > 66.215 > 10074138 170 18114466780982510907 10692045 39 18264199228310455890 11049842 53 18115324327713199254 11720765 8 17413037483029124430 12107183 9 18261941961356590498 12166972 35 7853274446491179263 12838862 33 18335127692989734997 12895836 83 17632573847183938767 12895837 130 17916581076156278564 13402501 40 18201997755003076064 14341114 328 17530694194965573865 14790565 3 18336277781788560717 14840074 17 17603882099794642829 15183329 4 12607403273943887929 173720 79 17967531276782304086 18222031 100 9511454520160977327 20642791 178 18115608031767061933 21033648 29 18411428318671491762 21424621 283 18341897376610691867 21756936 100 18340198678417259399 23559900 14 18339375114960910422 3383291 50 18337393863447721835 3459 39 18263064596370732828 350125 39 18118971290926591863 3680242 22 18261112937514413200 5219985 13 18411419484092744647 5718773 13 11386665030771870417 5969126 39 17984131841100037575 6700243 42 17478088237329278382 7808743 9 18410007758154015347 9980921 177 18199455594605587242 9981440 41 18261396624489095459 > 539.44 16.89 4.02 1.37 5.31 4.42 0.11 -17.6 -4.71 -3.33 -1.05 2.11 -0.28 0.92 > 1163.811 > 297.4 > 2 5 10 $$$$