451388 -OEChem-04252421383D 47 48 0 1 0 0 0 0 0999 V2000 -2.5103 1.6495 -1.5614 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.0595 -0.3117 -0.0061 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.3700 -1.5172 2.0906 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 1.2065 1.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 3.6981 1.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 2.2218 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 1.8642 -0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 -0.9640 1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 1.0794 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 3.1489 -1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 0.7981 -2.7123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 -4.0106 -1.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 -0.3673 1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -1.4415 -1.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 -0.4703 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 -2.7046 1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -0.9336 2.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 -1.9148 3.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -0.3933 0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 -2.4740 -0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 3.1923 0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8817 2.0058 -0.0927 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6789 2.5547 0.5578 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3250 0.8957 0.7819 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1649 2.4792 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 -0.7909 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -1.2488 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -1.9639 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -2.9180 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -2.3698 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 4.0186 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 1.7937 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 3.0481 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 0.8593 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 1.9153 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 3.4898 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 3.0071 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 3.0129 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 -0.1057 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -3.1052 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -2.5424 -3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -1.6039 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -3.2914 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 3.6592 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 -1.6625 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 -3.5661 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -1.4279 3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 37 1 0 0 0 0 6 22 1 0 0 0 0 6 38 1 0 0 0 0 7 25 1 0 0 0 0 8 27 2 0 0 0 0 10 44 1 0 0 0 0 12 29 2 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 27 1 0 0 0 0 20 29 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 28 2 0 0 0 0 26 39 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 M END > 451388 > 1.2 > 1 151 326 301 137 347 189 192 218 75 138 119 240 215 249 136 61 100 31 259 351 65 184 104 203 237 51 302 43 286 160 79 107 83 150 156 354 3 238 252 166 274 139 320 7 255 174 186 299 94 328 295 71 213 273 13 210 264 266 130 289 333 311 52 304 310 152 44 16 161 97 135 263 234 193 352 86 278 172 231 246 54 178 95 124 155 78 66 159 9 239 262 99 118 306 309 283 27 10 126 350 47 142 341 290 314 216 229 207 18 194 123 360 12 349 185 296 199 212 147 145 96 280 345 179 36 221 26 337 73 175 187 50 68 45 335 329 233 319 243 87 125 113 4 260 245 168 321 111 282 35 33 261 146 64 14 182 144 276 188 57 298 181 353 177 91 6 230 256 89 76 37 158 224 355 330 127 244 206 285 39 122 211 106 8 70 20 143 163 67 357 227 292 25 131 265 173 85 247 120 336 253 339 334 251 15 281 198 257 63 169 102 121 318 325 307 2 324 112 219 313 29 267 344 242 228 77 93 34 140 340 288 117 69 115 157 116 28 190 81 17 343 48 101 72 214 38 171 129 149 197 195 317 268 200 92 258 110 105 323 254 153 226 225 308 56 250 358 148 162 209 201 293 49 60 42 88 217 30 294 41 5 235 108 241 82 297 11 327 322 23 154 202 90 128 164 303 208 46 167 277 59 196 332 19 109 331 62 114 356 180 141 22 98 312 222 80 21 348 284 291 236 132 58 271 24 305 270 204 359 176 32 300 183 279 53 342 133 205 55 287 346 103 84 223 316 269 134 248 338 40 74 191 165 232 220 170 275 272 315 > 38 1 1.51 10 -0.77 11 -0.7 12 -0.57 13 -0.54 14 -0.77 15 -0.7 16 -0.77 17 -0.77 18 -0.7 19 -0.47 2 1.51 20 -0.49 21 0.28 22 0.28 23 0.28 24 0.58 25 0.28 26 -0.04 27 0.69 28 -0.12 29 0.62 3 1.51 30 0.14 37 0.4 38 0.4 39 0.15 4 -0.56 40 0.37 44 0.5 45 0.5 46 0.5 47 0.5 5 -0.68 6 -0.68 7 -0.55 8 -0.57 9 -0.54 > 9 > 18 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 20 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 4 3 16 17 18 anion 5 4 21 22 23 24 rings 6 19 20 26 27 28 29 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0006E33C00000001 > -6.9243 > 91.435 > 108634 29 18186522072706522994 11828532 37 17676775387622041891 12156800 1 15534088985482340039 12293681 25 18193567657608499178 12633257 1 18410297999412210891 13402501 40 18333729126408528017 1361 2 18053087713040938607 13615921 28 17179370336581794775 14251757 17 18194111915853159319 14659021 117 16970548812419160462 14725015 67 18188198815650006907 19591789 44 18125995212218553996 19930381 70 18342174449747317799 20600515 1 17168422783298937253 20764821 26 17979090287927669066 21285901 2 18115017619602403989 23557571 272 17459474536125348881 238 59 18125972018957357949 255183 313 17618783999987842480 3493558 16 16194817039668922201 35225 105 17026522032710212631 57307002 85 18041572415898730016 9709674 26 18187921824292397785 9925002 15 16105303083020098433 > 530.93 8.08 4.69 2.41 4.06 0.59 -0.5 -1.3 -1.3 -3.52 1.01 2.19 -1.11 3.53 > 1055.492 > 316.2 > 2 5 10 $$$$