70440066 -OEChem-04252421343D 54 57 0 1 0 0 0 0 0999 V2000 -1.0158 -0.6503 -2.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -1.0209 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 1.0870 2.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 -1.6071 -1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 1.7257 1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 0.0463 1.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 0.6014 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 -1.8134 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.8166 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -2.6119 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 -2.0838 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -3.8828 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 -3.0774 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -3.5918 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 -0.2662 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -0.3330 -1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 0.6081 -2.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -0.2642 0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4261 0.5193 -3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 0.3283 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -1.4268 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 1.1423 1.1725 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2296 2.1611 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 2.0677 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 1.2409 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 3.2433 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 1.5897 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 3.5921 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 2.7653 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 0.7276 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -2.8939 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -2.0090 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -4.2741 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 -4.6586 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 -2.6307 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 -3.9288 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 -2.8437 2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -4.4957 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 0.3972 -3.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 1.6303 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 -0.7204 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 1.4396 -3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 -0.3107 -3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 0.7246 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 1.5207 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 3.1204 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 2.3130 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -1.0720 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 0.5089 2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 0.3301 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 3.9320 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 4.5113 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5061 3.0532 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 -0.5351 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 48 1 0 0 0 0 3 22 1 0 0 0 0 3 49 1 0 0 0 0 4 21 2 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 30 1 0 0 0 0 6 54 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 70440066 > 1 > 1 25 235 277 56 151 312 149 228 23 252 36 160 278 43 299 192 183 260 268 194 33 205 330 187 302 139 327 161 95 281 166 179 14 60 244 50 186 77 173 316 325 75 45 64 51 326 9 46 175 287 261 272 212 294 4 264 79 48 85 96 305 42 34 81 198 84 16 241 30 282 47 57 284 291 129 220 143 322 120 104 232 40 109 103 105 15 177 135 320 76 72 303 122 285 224 74 209 222 218 52 263 271 37 216 172 127 38 298 144 150 288 256 237 116 35 93 146 136 297 6 306 293 162 289 286 44 319 328 169 10 20 82 115 119 206 101 304 39 24 87 152 255 126 165 89 26 180 170 113 153 49 124 215 13 210 245 279 102 185 53 174 137 314 253 247 107 259 189 197 92 94 41 154 221 334 157 88 250 202 123 246 97 188 29 321 132 8 32 243 280 240 324 262 258 269 295 159 90 155 110 145 199 333 207 242 28 86 318 217 19 21 69 225 31 313 125 99 309 70 248 67 274 78 239 59 118 308 290 111 62 2 211 184 156 168 148 22 270 55 17 193 73 230 219 65 134 227 68 323 131 138 196 223 307 7 171 163 213 141 283 214 249 27 300 195 266 208 226 11 3 80 191 114 130 112 106 58 108 332 98 331 200 158 233 54 292 296 265 276 190 204 254 91 147 238 133 301 234 182 267 100 275 66 128 251 83 167 201 310 176 231 121 315 12 203 236 178 273 229 5 18 117 140 142 181 257 63 61 317 71 311 329 164 > 35 1 -0.23 10 0.14 11 -0.12 13 0.14 15 -0.14 16 -0.06 17 0.14 18 0.42 19 0.14 2 -0.68 20 -0.29 21 0.71 22 0.28 23 0.28 24 0.08 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.68 30 0.63 4 -0.57 44 0.15 48 0.4 49 0.4 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 -0.65 7 -0.57 8 -0.14 > 7.2 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 30 anion 6 1 8 9 11 16 21 rings 6 24 25 26 27 28 29 rings 6 8 10 11 12 13 14 rings 6 9 15 16 17 19 20 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 0432D48200000001 > 85.2638 > 66.08 > 104564 63 17699282488709380472 11244481 83 16825891053655644846 11370993 70 17823431417682026627 11578080 2 17030204426148028789 12156800 1 17326931819395893156 12422481 6 17703500107727726867 13140716 1 18270964651624288593 20691752 17 18410858789250302493 20764821 26 18191880122276844211 20905425 154 17909836435586894705 23419403 2 12241424420621196468 23559900 14 17754744818952514393 3052486 1 18263656228094281299 35225 105 18337127707959407630 3797600 57 17244745382492439433 392239 28 18411140225625146667 56638632 33 16963222787432141034 5845 1 12913835098535476278 70251023 43 17405741098492855163 81228 2 18270973443374688329 9896288 288 16329327908014446002 > 576.3 5.65 4.44 2.56 0.56 1.94 -1.37 -1.69 1.16 2.08 2.1 -1.67 -0.17 -0.08 > 1253.149 > 311 > 2 5 10 $$$$