69859746 -OEChem-04192416193D 48 49 0 1 0 0 0 0 0999 V2000 0.2534 0.7522 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 3.3926 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 0.7942 2.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 1.3788 -1.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 0.7247 -2.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 3.2143 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 4.5914 -1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -4.1162 -0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 1.1611 2.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 -1.3299 -1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 1.3192 -0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9271 2.8063 0.3849 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8279 0.4275 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -0.9188 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 1.0946 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 3.6555 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -1.8983 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -1.2006 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 0.7434 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2521 0.1381 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -3.1599 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 -2.4622 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 -3.4419 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -0.3173 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 0.0248 2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 -0.8859 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 -0.5441 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 -0.9991 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 -3.7608 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -1.1835 -2.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 2.9815 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -1.6462 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -0.4443 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 3.2481 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2288 -2.6814 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 -4.4227 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 1.2395 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -0.2210 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 0.3734 3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 3.7403 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 -0.6325 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -1.4411 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -4.6371 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -3.5306 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -2.9523 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.7735 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -0.1296 -2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 -1.5876 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 13 2 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 15 2 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 16 2 0 0 0 0 8 21 1 0 0 0 0 8 29 1 0 0 0 0 9 19 2 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 31 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 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 69859746 > 1.2 > 1 170 245 130 310 315 226 144 25 126 125 265 200 101 289 258 219 295 316 84 332 238 305 97 149 312 105 53 156 292 304 3 180 232 287 270 242 117 321 145 280 285 167 50 299 135 17 54 87 185 140 318 82 56 189 322 330 231 175 83 59 44 282 151 77 127 73 286 131 284 253 294 247 155 241 206 5 169 240 237 209 298 18 24 106 29 323 158 115 68 69 221 26 116 244 179 234 174 205 214 90 230 13 257 41 256 153 235 93 52 193 281 166 100 313 102 251 239 36 267 207 201 62 49 309 191 328 33 138 269 176 252 327 306 55 291 279 32 172 217 108 146 314 335 161 94 262 111 120 162 334 21 236 271 233 303 34 254 278 288 276 104 215 27 31 264 324 178 60 326 255 139 152 213 141 124 107 224 222 23 320 43 211 143 243 63 159 187 119 220 283 317 80 66 67 46 99 134 260 173 223 123 293 307 183 301 42 227 71 218 212 51 15 110 272 250 188 103 202 300 273 325 136 331 39 114 195 89 168 16 308 61 192 261 79 142 181 38 37 198 137 154 70 28 86 30 249 85 8 290 194 75 190 78 311 266 268 297 81 225 96 47 121 6 109 129 203 9 296 199 19 122 98 22 65 112 48 147 12 248 88 95 113 229 163 329 7 14 263 132 40 171 277 76 165 182 10 2 64 72 275 302 197 45 20 35 186 333 210 148 58 184 133 128 196 160 164 177 259 204 4 216 208 57 150 11 118 274 74 91 319 92 157 228 246 > 41 1 -0.43 10 -0.36 11 0.4 12 0.34 13 0.42 14 0.09 15 0.66 16 0.66 17 -0.15 18 -0.15 19 0.63 2 -0.68 20 0.09 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.28 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.5 38 0.15 39 0.15 4 -0.65 40 0.5 41 0.15 42 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.36 9 -0.57 > 10 > 14 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 4 5 15 anion 3 6 7 16 anion 6 14 17 18 21 22 23 rings 6 20 24 25 26 27 28 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0429F9A200000001 > 104.8489 > 71.198 > 10165383 225 17693971516844867920 10764073 3 16626343570353595147 11578080 2 17243268755482671684 12156800 1 14898133504545132586 12173636 292 17903635185764245764 12539773 59 17388574590239710444 12553582 1 18335708281371664051 12714826 92 18260820518776253691 12788726 201 18041007214965681394 13004483 165 18264190551837460979 13149001 5 17683477979886142773 13402501 40 17917159368202704342 14910302 57 18270971128962783566 14955137 171 18193299557587268539 17974551 9 16414376467450574402 1813 80 18263084473405434987 20600515 1 18341612667539411811 21330990 113 18340213994602699747 21421861 104 17330000603731027195 22907989 373 18187643548796901476 23419403 2 17840555383376562553 23559900 14 17842010071641064087 23598288 3 17749954323857008952 3027735 51 18126268749963527149 3298306 158 17548696279598304294 3493558 16 12712119184893261900 463206 1 17829901180396940852 508706 21 18124597479484300414 > 558.69 7.23 5.13 2.07 5.05 2.08 -0.42 -6.36 0.96 -3.66 -1.98 1.67 0.29 0.64 > 1203.304 > 303.7 > 2 5 10 $$$$