67265212 -OEChem-05042413203D 46 49 0 0 0 0 0 0 0999 V2000 5.7185 0.0447 2.0627 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 -0.1834 -0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -0.2200 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 -2.2863 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 2.8233 -0.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 0.4995 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 1.5729 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 0.0238 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -0.7931 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -1.0286 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 0.7647 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 1.3088 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 0.9061 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 2.0522 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2212 0.3653 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 3.0371 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 -0.4753 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5613 0.1349 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 0.0933 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 -0.3676 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4030 -0.4092 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 -0.3357 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 -0.8714 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7431 -0.6397 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -3.3077 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 -0.5922 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -1.1279 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -0.9883 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 -1.5817 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 2.1399 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 1.5075 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 1.5637 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 2.2982 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 4.0630 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 0.3401 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8881 0.2668 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0869 -0.5478 2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1198 -0.6215 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -0.9945 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7248 -1.0312 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 -4.2412 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 -3.1180 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 -3.4635 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7106 -0.4834 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 -1.4384 -2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -1.1884 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 67265212 > 0.8 > 5 86 285 159 64 214 253 191 269 143 301 263 202 296 181 102 216 245 295 236 244 13 262 136 27 286 256 243 167 138 151 267 166 129 148 184 180 246 274 170 254 268 242 193 215 140 290 176 187 165 265 89 292 277 225 113 144 276 203 116 294 241 185 34 80 270 150 30 128 232 200 173 40 228 304 303 130 302 169 154 275 197 158 43 92 219 135 146 283 182 93 297 23 149 152 22 251 98 177 248 97 221 117 55 147 220 81 82 119 230 121 237 90 280 189 218 258 278 178 252 205 72 233 204 44 49 226 77 112 171 212 123 168 133 60 106 68 249 57 79 186 271 127 227 299 131 59 161 29 39 300 48 250 6 192 38 18 94 141 99 198 45 162 179 4 145 298 125 157 224 137 107 279 201 7 91 210 122 111 213 110 260 115 114 293 172 287 58 35 288 234 206 156 188 229 217 33 199 223 69 194 261 247 120 103 126 183 142 87 163 105 74 231 132 160 21 28 56 124 17 139 51 83 195 70 66 3 209 15 118 196 8 50 190 104 134 41 266 164 11 255 84 174 12 71 85 153 76 272 75 235 282 305 96 24 36 46 95 284 26 20 37 101 42 291 65 25 32 108 19 47 67 109 257 63 31 289 208 239 264 16 53 2 61 281 88 240 238 62 14 1 52 54 222 207 78 273 259 211 10 73 100 155 9 175 > 40 1 -0.19 10 0.08 11 0.08 12 -0.15 13 0.42 14 -0.15 15 -0.14 16 0.16 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.17 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 7 0.31 8 0.08 9 -0.15 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 15 18 19 20 21 24 rings 6 17 22 23 26 27 28 rings 6 5 6 7 11 14 16 rings 6 6 7 8 9 10 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040262BC00000005 > 107.3152 > 40.635 > 10050765 1 18120093042026407843 10076449 9 18410300190293918092 102385 1 17759808434780518679 11315181 36 15936413334787453837 11578080 2 17343487101539764352 11646440 116 18343586234950289609 11963148 33 18113330921300223203 11991303 11 17531532083067336323 12035758 1 18411129247482658640 12166972 35 17989208153046099537 12236239 1 16988843873965759619 13533116 47 17775566455283920648 1361 2 17989210313251346686 13617811 41 18259988149977447740 13673619 4 18259984873055102853 13685833 64 18342458131867596676 13914758 101 15698009508831780627 14170010 4 18060418019186400436 14251764 18 17632859741339404053 14849402 71 17560231561049697545 15021287 119 18201434796844679749 15131766 46 14618791683908954160 15183329 4 18411136935300350271 15475509 8 18200043845430379740 15849732 13 17676209082375625791 19141452 34 17846210081658033038 19319366 153 17458335322026306042 20028762 73 18272650156169551303 20465049 17 18259987080309103058 21150785 3 13839988837511611409 21267235 1 18410857650572389597 21781051 124 17967825976116599211 21792961 116 18040439846129592914 23522609 53 17096949978701806981 23536379 177 16272207479401236191 23559900 14 18270675484799117232 23569917 315 18271528702008203583 23569943 247 17843129099421872806 23576562 1 17968947525194704085 24771750 20 18044109070770911940 3004659 81 18259988176248443668 3178227 256 18261118473958911963 335352 9 18409728486537654238 3383291 50 18410855464545104963 404807 14 15620917096442260750 4093350 32 17560798862395221872 4325135 7 13406795536153567114 4340502 62 14620795998305108500 5104073 3 18267579302930808785 563151 248 17704066313715148127 57527293 21 17986362652183221226 58260988 647 17131001867189301326 59755656 215 18408040685024300967 77296 10 15697173824207438835 8863177 126 17896046597317168123 > 546.36 20.07 2.34 1.3 16.94 0.42 -0.01 -5.93 0.64 -1.4 -0.1 -0.62 -0.26 1.12 > 1210.229 > 293.5 > 2 5 10 $$$$