24867861 -OEChem-04232406443D 75 79 0 1 0 0 0 0 0999 V2000 5.3317 2.2311 1.6712 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 4.0741 -2.3451 P 0 0 2 0 0 0 0 0 0 0 0 0 -4.6541 -1.7373 1.0795 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.0433 -3.6662 -0.4852 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.7829 2.0898 1.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -1.9299 -1.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 4.0076 -0.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 4.3335 -0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -0.2715 -3.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 -0.1549 1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 -2.1665 -3.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -3.3890 -0.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 -2.2658 0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 2.8177 -2.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 5.3466 -2.6475 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0237 3.7421 -3.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 -2.3763 2.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9506 -2.0731 0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -3.7342 -1.6984 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0265 -4.7919 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 2.0991 1.7532 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -1.1716 -0.6721 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7747 1.8325 2.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -0.2198 1.7268 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -1.7199 2.3844 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9252 -0.9252 2.9663 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1812 0.9629 0.2478 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 2.9055 -0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2427 3.0147 -0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6086 2.7985 1.3208 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7629 2.0729 0.7059 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6618 -1.4574 -3.4060 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0701 -1.0977 -2.9777 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2285 -2.3957 -2.2803 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9124 -0.9866 -1.4584 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9163 0.6375 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 -2.4763 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 0.7548 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 2.7036 2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 0.6105 2.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -0.0908 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -2.4110 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 -0.2309 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 -0.6855 2.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -2.6113 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 -1.5067 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 -1.4270 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 0.9348 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 1.9812 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 2.7706 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 3.7776 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 2.4183 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 -1.9511 -4.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -0.1700 -3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 -3.4034 -2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -0.0005 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 0.2311 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6361 0.5835 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 -2.8156 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 -1.5020 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 4.3440 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 3.7754 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 0.2981 -4.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -2.2266 -4.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 0.8653 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -3.2366 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 -3.6109 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 -1.6552 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -2.2806 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 2.6487 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 -3.3173 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -0.1551 3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -1.8761 3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 0.2183 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 1.7430 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 2 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 2 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 61 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 36 1 0 0 0 0 11 33 1 0 0 0 0 11 64 1 0 0 0 0 12 37 1 0 0 0 0 14 70 1 0 0 0 0 17 71 1 0 0 0 0 21 30 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 35 1 0 0 0 0 22 41 1 0 0 0 0 22 42 2 0 0 0 0 23 39 2 0 0 0 0 23 40 1 0 0 0 0 24 38 2 0 0 0 0 24 47 1 0 0 0 0 25 44 1 0 0 0 0 25 47 2 0 0 0 0 26 44 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 48 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 37 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 40 1 0 0 0 0 39 62 1 0 0 0 0 40 44 2 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 45 1 0 0 0 0 42 66 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 0 0 0 0 45 46 2 0 0 0 0 45 67 1 0 0 0 0 46 68 1 0 0 0 0 47 69 1 0 0 0 0 M CHG 3 15 -1 19 -1 22 1 M END > 24867861 > 1.6 > 1 129 261 226 9 83 238 319 248 247 4 56 55 217 35 156 30 205 202 176 6 296 310 21 211 236 134 212 60 44 338 314 114 3 352 359 294 97 364 94 191 252 317 301 105 86 312 92 308 254 297 118 290 43 245 141 185 339 32 45 107 239 110 303 16 63 272 225 228 19 93 25 246 65 53 237 187 293 285 353 12 108 20 28 192 224 298 117 251 332 347 76 355 180 350 13 345 206 331 54 299 135 40 196 7 47 26 270 244 164 262 157 311 96 348 218 309 321 213 340 2 80 334 282 77 327 304 209 49 163 322 280 14 169 160 320 90 313 106 130 98 41 127 143 29 133 91 24 174 276 250 61 85 168 279 69 71 243 220 39 144 207 336 136 42 291 125 318 131 199 145 253 289 360 264 104 349 52 37 18 260 147 11 154 295 302 268 203 255 306 46 265 58 288 137 324 75 267 166 229 256 146 284 337 171 361 112 325 161 300 328 70 188 57 115 10 102 234 223 305 155 215 346 316 326 275 278 283 233 198 335 351 193 210 173 68 200 221 120 84 150 201 8 307 189 292 257 274 281 323 88 354 59 170 109 344 363 100 111 315 81 5 101 139 259 258 124 148 177 165 269 172 72 31 214 51 128 330 142 79 273 222 17 204 162 15 287 113 277 358 78 175 87 126 186 357 183 122 216 240 103 242 329 208 235 219 89 27 286 179 66 362 241 184 36 50 356 232 194 62 231 159 343 341 99 167 152 23 227 48 249 116 181 230 149 197 132 82 73 190 119 123 195 95 266 22 271 140 33 64 158 67 342 34 153 178 182 333 38 263 151 121 138 74 > 63 1 -0.38 10 -0.55 11 -0.68 12 -0.55 13 -0.54 14 -0.77 15 -0.95 16 -0.95 17 -0.77 18 -0.7 19 -0.95 2 1.44 20 -0.95 21 0.05 22 -0.21 23 -0.57 24 -0.57 25 -0.62 26 -0.9 27 -0.8 28 0.28 29 0.28 3 1.51 30 0.54 31 0.28 32 0.28 33 0.28 34 0.28 35 0.77 36 0.28 37 0.28 38 0.11 39 0.04 4 1.44 40 0.23 41 0.21 42 0.21 43 0.09 44 0.41 45 -0.15 46 -0.15 47 0.47 48 0.35 5 -0.56 6 -0.56 61 0.4 62 0.15 63 0.4 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.5 71 0.5 72 0.4 73 0.4 74 0.37 75 0.37 8 -0.68 9 -0.68 > 15 > 27 1 1 acceptor 1 11 acceptor 1 11 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 26 cation 1 26 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 21 23 39 cation 3 21 24 38 cation 3 24 25 47 cation 4 2 14 15 16 anion 5 21 23 38 39 40 rings 5 5 28 29 30 31 rings 5 6 32 33 34 35 rings 6 22 41 42 43 45 46 rings 6 24 25 38 40 44 47 rings > 48 > 6 > 2 > 0 > 0 > 0 > 1 > 6 > 017B741500000001 > 79.2321 > 137.715 > 10032420 55 18270111440008928722 10256941 240 17464251626100923429 10838868 49 18265034856672688754 10974685 15 17977969898294893870 12156800 1 18262529099884755765 12422481 6 17774446121480757002 15200665 1 18119226399420644359 161222 619 17561089068238507796 20764821 26 17130394992304188616 25265897 201 16165823931165893213 3493558 16 17753900716081418204 35225 105 17978194250623233687 469060 322 18263919007563824508 77296 10 18191874427150618954 > 874.44 10.83 6.33 3.79 8.96 2.97 -2.22 -2.98 4.34 -6.72 -3.52 0.41 0.58 2.19 > 1818.472 > 503.2 > 2 5 10 $$$$