71579294 -OEChem-12282204123D 55 58 0 1 0 0 0 0 0999 V2000 2.8664 0.4830 0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 -1.3713 -1.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -1.3480 0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 1.0288 -2.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -1.5669 -2.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 2.2451 0.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 0.9539 -2.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 3.0944 2.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 2.5918 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -3.9616 2.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 2.5056 1.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8943 1.6191 0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 0.4927 -0.9597 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3169 -0.3502 -1.5037 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9587 1.6621 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3189 -0.7004 -0.3998 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9242 1.1867 0.8939 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7543 0.3487 -1.2168 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4094 -0.3375 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 -0.6950 -0.7740 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0997 -1.2956 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -1.7708 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 -1.7492 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -0.0742 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 2.3451 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -2.6647 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -2.6351 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5092 -3.0935 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 0.9413 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2557 -0.5184 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5630 1.5128 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5105 0.0528 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6642 1.0685 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 -0.1240 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 0.1721 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 2.4354 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 -1.3664 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 0.5660 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 1.1327 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 0.4329 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.8831 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 -1.4670 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.5661 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2836 -2.0469 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 3.0607 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 -3.0517 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -2.9694 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 1.5937 -2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 1.2843 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 -1.3082 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 3.8622 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3598 -0.3026 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -4.1511 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 2.6825 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5333 1.1880 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 15 1 0 0 0 0 6 45 1 0 0 0 0 7 18 1 0 0 0 0 7 48 1 0 0 0 0 8 25 1 0 0 0 0 8 51 1 0 0 0 0 9 25 2 0 0 0 0 10 28 1 0 0 0 0 10 53 1 0 0 0 0 11 31 1 0 0 0 0 11 54 1 0 0 0 0 12 33 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 25 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 M END > 71579294 > 0.8 > 1 89 198 268 313 278 326 66 200 6 32 190 280 285 317 359 118 321 354 301 288 153 47 149 279 159 61 289 160 49 245 339 171 143 173 53 64 74 87 239 137 46 158 112 197 92 39 120 283 243 105 229 33 236 335 172 123 341 169 41 328 277 180 284 351 101 329 48 177 154 193 19 266 116 91 290 170 247 256 297 222 325 151 230 367 258 115 182 311 244 337 330 363 254 302 246 215 37 309 263 365 59 240 146 98 36 20 57 304 114 378 55 379 28 167 352 295 298 267 50 248 100 162 327 136 29 322 128 237 370 375 356 338 242 12 94 176 77 205 323 292 185 287 374 206 332 14 35 51 73 208 318 65 264 194 293 358 238 196 144 232 348 234 156 88 340 273 11 86 211 342 221 45 257 265 113 336 282 56 69 181 364 7 210 314 54 52 362 43 191 58 124 271 85 355 368 216 17 31 155 3 126 163 286 107 361 60 207 42 346 122 127 5 262 2 233 82 117 369 150 10 235 26 15 44 119 78 121 214 202 331 187 147 192 275 157 90 366 111 204 40 252 307 343 319 161 272 347 133 253 189 83 25 13 316 21 360 231 353 30 139 218 18 345 125 324 75 209 130 270 63 377 186 106 224 99 213 22 95 291 9 226 174 76 179 71 142 241 141 81 188 67 376 131 79 212 299 24 251 152 357 16 344 203 315 140 308 8 199 27 84 4 276 129 178 132 225 80 294 103 219 164 201 334 23 138 306 223 260 96 195 305 274 38 145 300 110 220 350 68 281 320 148 269 184 109 102 310 349 312 62 108 72 97 93 183 255 34 165 134 70 217 333 296 372 303 227 166 259 249 373 228 168 175 250 261 371 135 104 > 46 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.56 17 0.34 18 0.28 19 0.14 2 -0.36 20 0.42 21 -0.14 22 0.08 23 0.08 24 -0.14 25 0.66 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.5 52 0.15 53 0.45 54 0.45 55 0.45 6 -0.68 7 -0.68 8 -0.65 9 -0.57 > 6 > 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 25 anion 6 1 13 14 15 16 17 rings 6 21 22 23 26 27 28 rings 6 24 29 30 31 32 33 rings 6 3 18 19 20 21 23 rings > 33 > 7 > 0 > 0 > 0 > 0 > 1 > 23 > 0444369E00000001 > 100.7518 > 106.75 > 10 15 16371016212701655791 10006869 2 18120644748320224005 10074138 170 17169267242045794155 10165383 225 18113905944458479678 11070050 100 18113615664339948034 11331351 85 17402033514280889827 11456790 92 18335981965894398002 12107698 1 17846500296666597156 12596602 18 18411700947023238707 12623949 98 12180112138957341408 12633257 1 17749941292910506052 14114211 68 18041859315298277294 14681490 219 18060420196640576001 146900 427 18336260150900006275 14739800 52 18340474587585392201 14849402 71 18335695010449870018 15142526 21 18339068415007760673 15183329 4 16845580794363729317 1768 124 11314318256290354017 1813 80 10879996882309825755 20511986 3 18336816517132546679 20554085 129 18113889481432173923 21033648 29 18261394515496050970 21285901 2 10303820886258726466 21475661 188 18341045328214031064 21792965 158 16485543624653175104 221357 26 18060142016288435420 22149856 69 17386869209973385561 23559900 14 18187375333202534790 2838139 119 18202560704628981825 3004659 81 15267346210696220598 34797466 226 17632579353685544135 38570 142 18413113844633263635 437795 51 18412272748550699787 508180 173 17632306670269713208 5104073 3 18040434395172854475 5252454 2 18260821596681228150 5385378 56 18040713623807646866 57527295 17 18340767156764016430 57527585 21 17402603547088101732 5758199 1 18259708891615246599 7288768 16 18194666292793570880 7808743 9 17750518558575208078 9658208 31 18260557752830578346 > 608.69 16.76 3.49 2.08 14.58 1.53 0.19 -14.43 -3.19 -2.43 3.31 -1.6 0.17 0.64 > 1330.593 > 325.3 > 2 5 10 $$$$