67694147 -OEChem-04192419173D 47 50 0 0 0 0 0 0 0999 V2000 4.2625 -2.1865 -0.0918 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 -1.5063 1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 3.2030 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 0.1423 -1.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 -0.7705 -0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -1.7444 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 0.2102 -0.3858 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 0.0942 0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 1.5467 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 2.5226 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5574 -0.5969 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -0.3806 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 2.6936 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -1.7486 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 -2.2368 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 -2.5266 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -3.4911 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 2.8313 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 -3.7906 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -4.2703 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 2.7236 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 2.5615 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 2.0765 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 2.3461 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 2.1841 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6221 1.6846 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 0.4270 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -0.7564 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7439 -1.2419 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0985 1.4706 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 1.9221 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 2.2092 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 3.4947 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 0.0440 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2168 -1.1543 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 3.4137 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 1.7253 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -2.1652 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -3.8702 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -4.3987 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -5.2508 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 2.9317 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 2.6629 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 2.2664 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 1.9834 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 2.5128 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 0.8074 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 12 2 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 27 1 0 0 0 0 8 29 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 3 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 M END > 67694147 > 0.8 > 1 157 297 271 110 261 253 137 145 222 299 244 178 317 198 327 47 18 277 243 308 268 144 245 140 282 49 55 129 149 115 54 5 216 151 187 258 108 98 165 12 208 163 283 202 255 181 130 9 106 16 114 319 105 323 321 2 276 7 72 287 248 288 239 154 290 251 20 238 63 242 100 97 37 170 326 316 217 121 310 155 274 184 141 26 156 32 43 148 92 191 29 120 220 75 205 314 150 226 231 196 250 160 300 159 206 99 266 273 189 93 35 328 61 53 272 175 223 173 65 117 6 50 22 168 229 318 11 111 76 291 190 13 320 86 309 182 214 302 240 183 325 134 179 237 40 259 133 263 284 201 294 66 112 270 136 247 107 304 90 51 293 207 221 88 213 118 30 194 94 292 218 286 95 275 113 74 142 296 162 289 200 83 85 126 295 103 24 25 78 64 96 81 315 19 3 38 143 57 132 301 303 33 203 14 28 71 169 211 172 279 322 260 235 4 180 34 185 174 31 298 17 329 199 234 209 171 254 128 8 124 305 109 82 312 68 119 195 256 158 102 36 41 164 104 139 80 285 280 62 48 23 241 44 15 176 123 167 197 58 70 224 152 210 125 39 89 313 138 246 27 193 135 236 278 56 59 67 127 232 281 233 264 146 60 265 230 122 153 324 45 188 212 69 262 87 10 311 101 84 307 228 21 52 225 257 177 73 252 116 131 77 161 306 219 79 215 267 227 46 249 269 204 166 42 192 91 186 147 > 38 1 -0.28 11 0.58 12 0.54 13 0.28 14 0.09 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.03 24 -0.15 25 -0.15 26 -0.18 27 0.12 28 0.7 29 0.77 3 -0.36 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.57 6 -0.57 7 -0.66 8 -0.54 9 0.3 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 5 1 8 27 28 29 rings 6 14 15 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 2 7 11 12 14 15 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0408EE4300000001 > 78.9663 > 40.631 > 107951 10 17603866638281680985 10928967 22 17620211152746861687 11014199 57 18122626312638433218 11135609 12 18262240035479852480 11513181 2 17844525496347282455 11756154 5 18408040736157538722 12633257 1 18269572687447695067 13122387 1 18267305339688614667 13402501 40 18342455898368408895 14028597 1 17272296739394788193 14251757 5 18410009910338799522 14279260 333 18040995086902062026 14725015 67 18412259545831703043 14866123 147 18412545379894341963 150020 26 18126574641782453642 15439362 3 17543344957134828877 15927050 60 17837205975170719589 16110190 28 18410014360040800244 16112460 7 17841442427420069176 16719943 64 18338514114944718034 17627616 140 17688031916351042698 19315092 285 16339189942419087807 20775438 99 16761363933584955127 20775530 9 18119523482171344930 229767 44 18412273817480559251 3383291 50 18412536613945757811 3737641 26 17978522158422913300 373842 8 18049716326838725770 445580 42 18409727357003388242 463206 1 18409452462449753912 5265222 85 18265903466711662380 5309563 4 17402051591897945167 56633871 153 18194691595068631067 7097593 13 17907301301202227975 > 561.35 10.93 5.54 1.19 14.46 2.24 0.08 4.24 -1.12 -3.35 -0.67 -0.72 -0.18 0.41 > 1212.056 > 308.9 > 2 5 10 $$$$