45752359 -OEChem-04262418243D 50 53 0 1 0 0 0 0 0999 V2000 6.1398 1.1956 1.1175 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -0.1188 -1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 -3.2166 -0.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 1.3282 0.1185 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4233 1.5581 -0.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 -1.5774 -0.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 1.5943 -0.7635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4430 2.9774 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 0.6607 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 2.7435 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 0.7943 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5311 -0.4653 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 0.6929 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 0.7599 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 -0.3912 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9391 -1.7064 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -0.3552 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 1.9323 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 -0.3401 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3979 -1.5582 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -2.8735 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 0.8459 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 1.9713 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8059 -2.7994 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0897 -1.1607 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 -0.4453 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9785 -2.0461 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 1.3057 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 3.7091 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 3.3701 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 0.5728 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -0.3391 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 3.3925 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 2.9466 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 0.6269 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 1.5284 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 2.1241 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2317 0.5694 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 -1.7795 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -1.2715 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 2.8433 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3549 -1.5006 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 -3.8400 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 2.9143 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3022 -3.7082 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -2.2961 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9433 -1.8211 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4031 -0.5027 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6529 -0.3063 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 -0.9861 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 13 2 0 0 0 0 3 27 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 20 24 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 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 45752359 > 0.8 > 1 336 255 50 154 106 295 318 42 218 292 285 39 328 121 66 290 281 217 59 99 338 265 115 233 10 323 119 51 171 143 308 176 170 164 5 271 267 251 275 321 14 306 33 58 96 225 150 273 304 34 152 269 149 116 6 7 200 71 282 266 54 144 177 194 244 146 325 259 92 25 64 137 156 320 79 56 298 187 264 243 297 167 333 108 201 250 35 314 211 105 117 169 322 196 166 313 311 145 288 192 280 327 3 219 16 209 38 118 2 183 293 48 133 195 86 252 207 212 102 83 8 148 158 260 302 159 28 30 142 85 111 279 283 317 77 305 182 210 326 135 155 334 72 129 231 103 173 307 202 184 114 36 12 49 107 256 140 193 113 236 174 134 110 276 90 303 124 80 222 178 309 248 29 310 147 203 100 130 278 46 55 186 132 206 126 95 40 330 258 67 185 68 229 21 270 228 138 82 112 226 227 208 43 161 122 15 26 216 341 70 329 190 294 234 300 52 9 213 262 230 339 189 291 179 175 181 199 139 87 45 220 18 61 32 97 254 165 157 232 123 221 60 249 272 131 198 4 136 84 261 153 253 27 245 301 57 224 324 247 235 316 104 88 125 93 160 237 241 127 197 78 53 188 340 22 337 47 76 246 163 332 274 17 101 128 257 312 205 214 315 238 172 65 240 13 296 109 141 263 277 75 37 299 24 268 242 287 74 11 180 62 31 162 89 191 168 81 120 319 23 151 239 69 204 91 286 94 223 98 63 73 41 19 20 284 331 335 44 215 289 > 36 1 -0.33 10 0.27 11 0.41 12 -0.14 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.06 26 0.23 27 0.57 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 5 -0.73 6 -0.55 7 0.3 9 0.27 > 6.8 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 12 15 16 20 21 24 rings 6 14 17 18 19 22 23 rings 7 1 6 19 22 25 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 02BA202700000001 > 87.0431 > 45.676 > 10 15 17418093247419033648 10066227 112 8574715702089053099 10319926 262 18341334392308484124 10372059 70 17203059479319325865 10838868 229 18270683039431145022 11393246 34 18409168779622261695 11761917 87 16271101302480395638 12522641 126 18114754853598733028 12596602 18 18202003205094554888 12838863 1 18270956977621030927 12895836 83 9871751287029227685 12895837 130 10303514131141285347 13782708 43 18335702702672876158 14211702 104 18408328799761877915 14556957 393 14418416538096078966 15183329 4 17458062672642742930 15188451 53 18260543441967386229 15352257 5 18409450280279150890 15510800 12 17968106360408941979 15575132 122 11599467766970797747 16126227 98 9583517629759638295 17627616 140 17531800260909409579 17913733 40 16056886810161559343 18222031 100 16805325491912041956 190975 80 18413105070168006720 19438510 23 11600005448866459525 20028762 73 18409449193515807546 20105231 36 17989212513360915222 21130935 74 18271526403746077290 21197605 99 18342459266129970182 21424621 283 11671785974601012949 21623969 137 17775570827280689286 21987483 16 17628906031366486903 229767 44 18200875179469843511 23389318 12 17894636997898985804 23522609 53 18047791197515508012 23559900 14 18267298928310218521 23569914 152 11893537623122164056 25222932 49 18260827052081277058 255183 313 17275098466266229725 312425 54 18271253737731447289 3383291 50 17968384549926010875 3663271 9 18059861661807481465 397830 11 18413665808144971584 4144715 1 17985273967350716744 4339292 15 16298651808576816944 504579 68 11819272218552286594 5104073 3 18130790018859961776 54076057 127 17775849022057530332 5718773 13 18409448107236630563 7808743 9 9871469786535661053 8863177 126 18410578366519356934 > 532.82 23.25 3.35 1.11 2.35 0.75 0.01 17.94 5.51 1.89 -0.19 -0.48 -0.03 1.05 > 1131.975 > 297.5 > 2 5 10 $$$$