58285044 -OEChem-05012417393D 67 70 0 0 0 0 0 0 0999 V2000 -1.6603 -1.8684 1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -2.3286 -1.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 2.9829 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 -0.6543 0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 0.9559 0.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 0.8486 -0.5426 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1978 -0.9385 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -1.2351 1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.3520 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -2.5802 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 0.6214 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 -1.0355 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4339 -0.2634 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -2.5120 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 1.9186 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 1.6311 -1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 2.2895 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 2.5853 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -2.2180 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 -2.7435 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 2.0906 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -2.1557 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 2.7347 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 -2.6815 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 3.7242 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 -2.3875 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 0.1918 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 -0.3056 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 3.8736 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 2.2191 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 4.3684 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9373 -2.2996 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1906 -0.9573 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 -1.6447 2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -2.5782 -2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -1.3615 2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -0.5129 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -3.3313 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -2.9489 2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 -1.8219 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -0.3321 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 1.8952 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 3.0754 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -2.0438 2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -2.9816 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 1.2189 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -2.8732 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 4.1223 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 -0.9745 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1967 0.5686 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7506 0.8949 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8482 -0.6287 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 4.3871 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 5.2545 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 0.2488 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 -2.9345 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 -2.7686 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2655 -2.3068 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1254 -1.4125 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 -1.5140 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4394 0.0626 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 -1.4319 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -0.7634 2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -2.5397 3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -2.4900 -3.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 -3.5988 -3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 -1.8238 -3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 34 1 0 0 0 0 2 26 1 0 0 0 0 2 35 1 0 0 0 0 3 30 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 6 55 1 0 0 0 0 7 28 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 2 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 31 2 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 31 54 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 58285044 > 1.2 > 2 35 236 20 142 76 108 60 157 140 274 85 26 229 203 58 91 250 1 261 237 69 251 173 263 65 292 8 162 62 287 130 9 235 95 152 268 232 164 217 79 167 45 147 293 5 135 93 158 112 182 7 176 149 84 254 267 24 72 284 128 127 12 228 51 129 222 233 246 299 118 264 28 16 272 67 48 159 192 186 285 18 281 206 4 105 215 148 166 73 234 258 295 185 81 224 3 74 113 39 300 41 283 75 109 165 97 201 181 231 221 195 275 106 110 133 49 226 196 47 171 280 218 243 194 220 107 124 59 289 111 134 6 114 10 64 271 98 154 43 55 187 204 301 126 303 247 53 92 248 155 44 170 169 252 103 193 151 36 278 21 54 122 145 227 257 131 175 270 290 238 177 78 94 120 219 183 286 202 119 244 138 14 276 230 89 80 34 262 259 56 273 163 210 282 225 11 249 19 242 66 190 29 212 123 33 86 61 168 27 214 146 57 125 189 174 52 40 115 144 143 50 104 150 239 223 70 265 121 211 102 188 296 179 269 245 279 260 42 178 216 90 255 117 25 209 96 156 77 87 298 63 17 141 199 172 208 191 266 213 15 277 302 160 139 68 46 200 184 82 240 88 288 207 13 100 132 256 137 161 83 180 197 205 136 253 101 241 71 291 297 37 116 30 153 294 23 99 198 31 22 32 38 > 45 1 -0.36 10 0.14 12 -0.3 13 -0.15 14 -0.14 15 0.31 16 -0.15 17 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.09 24 -0.15 25 -0.15 26 0.08 27 0.3 28 0.27 29 -0.15 3 -0.57 30 0.54 31 -0.15 32 0.27 33 0.27 34 0.28 35 0.28 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 53 0.15 54 0.15 55 0.37 6 -0.73 7 -0.81 8 0.26 9 0.11 > 11 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 donor 1 7 cation 5 4 9 11 12 13 rings 6 14 19 20 22 24 26 rings 6 18 21 23 25 29 31 rings 6 5 9 11 15 16 17 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03795BF400000002 > 102.515 > 55.939 > 10675989 125 18118124903444500740 11513181 2 18055076454349980262 11828532 37 15410326789215220655 12107698 1 18336549304898914714 12156800 1 13711251247067960040 12788726 201 18341344344180420804 131258 38 18044079366676975506 13383661 66 17632033961020768150 13402501 40 18188215411334904411 14394314 77 18412265008535251553 14725015 67 18408879633818129881 14787075 74 18186798084986233035 14931854 50 18260552207937310334 15264996 142 17901119516213855706 15264996 151 17822009766248164369 15274700 256 18342172281753872440 15297060 5 17772747169809511290 15927050 60 17765994287209195957 15968369 153 18269834383688044288 17138139 8 18408322198592225216 19315092 285 16589408835714263211 19319366 153 18189052156694706110 20764821 26 18051395564266314160 20775438 99 17479430783839152767 3298306 158 18335976558557166469 3493558 16 17749118815342351655 392239 28 18117282450088331435 463206 1 18339359781447264183 5309563 4 18413386549466376633 6287921 2 17407957691826118740 6669772 16 18050838111739273385 > 682.75 11.64 5.41 2 13.12 3.96 0.11 -4.51 1.16 0.98 -0.87 -0.67 -1.28 -1.65 > 1472.045 > 377.4 > 2 5 10 $$$$