5280601 -OEChem-12171809313D 51 54 0 1 0 0 0 0 0999 V2000 -3.3743 0.0678 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 0.8941 1.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4370 -1.8703 1.5784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0357 -1.0347 3.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7041 -2.6442 -1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 -1.4744 -3.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 0.6377 -2.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 0.2187 0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 4.4824 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 4.0188 -0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -3.9286 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4065 -3.0819 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1241 -1.7418 1.0306 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3809 -0.6130 1.7453 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2618 -1.4592 -0.4658 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9240 -1.0381 -1.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0934 -0.2439 1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0982 -0.5081 -2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 1.3804 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 0.5658 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 2.6924 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 1.0662 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 2.3768 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 3.1957 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 2.8793 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2198 0.6864 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 1.9280 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 -0.3041 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -1.6673 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 0.1178 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -2.6028 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6754 -0.8177 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -2.1780 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 -2.7034 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 0.2681 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0274 -0.6911 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 -1.8543 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 -1.0841 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 -2.1352 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 -1.1785 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 -3.3333 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -0.4514 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 3.3222 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 -1.1454 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 2.2872 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 4.7195 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -2.0195 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 1.1661 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7011 -0.4737 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -4.4297 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -2.6066 0.1118 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 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 24 1 0 0 0 0 9 46 1 0 0 0 0 10 25 2 0 0 0 0 11 31 1 0 0 0 0 11 50 1 0 0 0 0 12 33 1 0 0 0 0 12 51 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 17 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 M END > 5280601 > 0.8 > 2 267 160 282 338 280 34 154 235 300 30 153 206 77 327 198 202 130 306 119 117 22 107 313 326 266 292 136 239 163 212 336 29 315 214 38 249 102 51 126 168 152 240 96 101 256 216 303 21 310 131 243 207 162 99 156 286 255 203 64 265 281 18 276 14 221 293 184 113 270 253 158 169 50 220 78 181 319 307 170 318 24 250 321 3 17 122 7 135 133 290 141 199 311 111 228 334 242 6 19 320 213 331 278 323 316 201 284 308 132 314 58 9 13 227 258 143 53 16 269 288 252 150 309 12 33 205 15 332 289 56 182 54 222 322 299 285 261 279 20 173 272 25 328 26 210 297 23 175 66 5 229 11 208 302 317 8 226 237 230 70 263 335 197 145 304 268 176 204 1 4 35 275 324 72 157 177 10 146 129 274 76 337 103 246 259 277 193 46 218 94 298 224 251 325 217 93 140 231 301 287 241 223 294 90 98 174 171 137 164 112 260 142 79 291 45 32 104 257 189 47 121 115 65 151 144 238 195 138 105 219 61 39 84 295 57 330 233 108 232 180 179 85 36 178 172 89 254 92 60 186 147 44 27 28 211 75 200 305 62 48 95 185 114 273 88 74 110 82 191 148 100 183 134 42 52 81 190 118 116 67 63 161 43 73 165 123 87 109 188 127 192 155 264 312 128 59 236 125 167 245 149 234 283 215 49 333 296 37 329 83 86 69 80 244 120 97 209 166 262 247 196 159 271 41 194 124 248 91 68 139 71 106 55 187 225 31 40 > 46 1 -0.56 10 -0.57 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.34 17 0.56 18 0.66 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.09 24 0.08 25 0.47 26 0.05 27 -0.14 28 0.03 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 -0.15 33 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.15 44 0.5 45 0.15 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 6 -0.65 7 -0.57 8 -0.16 9 -0.53 > 5.2 > 20 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 6 7 18 anion 6 1 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 6 28 29 30 31 32 33 rings 6 8 22 23 25 26 27 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 57 > 0050935900000002 > 103.2104 > 101.672 > 10319926 262 14979688709776940953 10622 236 18343579646544154351 10670039 82 14779255423761536967 11135609 149 18337661014159991052 11135926 11 18119541079006200348 11227688 84 18190182274439314194 11409948 35 18267304425985142299 11410812 94 16009022836386496966 11497681 19 18272374136534120334 11991303 11 17900259697947114461 12107183 9 18269011816659476561 12166972 35 17967259710463924822 12342043 65 17605854722691964689 12422481 6 17203056174964811542 12559416 138 18340763741806593614 12633257 1 15841553002500826097 13540713 5 18265360376808531968 13673619 4 17386020511133914049 13782708 43 17749954496014670099 14395042 24 16629958971647058711 14950920 106 16343692232065369042 15163728 17 13623811574992765736 15183329 4 15791448219216307282 15320294 125 17489593394079385695 15361156 5 18045246868132393264 19301676 85 17473540248660891510 19315092 285 17632012048255665264 21033650 10 15936406728252585341 22393880 68 17458335373095738985 23536364 44 18040710334073395713 23569914 152 18049129248042865911 24771750 20 17247820854182091188 25025965 108 18124859184922395354 2838139 119 13551472549307510638 314194 84 18412833503607034048 34797466 226 16371856334285598741 3882209 13 17175429721742877834 4015057 19 18262524813312332977 44880568 143 16950279598901475060 46194498 28 17241894383011879685 5364581 5 13901610983127096771 5937810 71 9150014318818275370 613672 6 18334002900730579400 636775 72 8933269708926970966 6431902 208 18411136896914851662 6691757 9 17487346945605606145 6712543 237 15913331256203377806 7970288 3 18411423942100350147 86090 222 14384304628041892927 > 608.69 17.14 4.48 1.99 8.26 2.45 -0.82 -20.81 -0.92 4.34 -0.75 -5.41 -0.69 -0.62 > 1345.128 > 322.4 > 2 5 10 $$$$