54170439 -OEChem-04182405423D 63 66 0 1 0 0 0 0 0999 V2000 -1.1732 -1.4292 1.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 1.3722 2.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 0.9870 -2.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 2.8841 -1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 3.5052 0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 1.3953 0.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -0.8149 -1.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0963 -1.2534 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -2.3332 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 -1.8718 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -0.4770 1.2485 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4003 -3.1588 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 -2.6983 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4767 -3.7648 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.5287 0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0937 1.6356 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 1.1480 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 1.8074 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 1.9547 1.1163 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8168 2.4852 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 0.8497 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 2.8288 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 3.5067 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -0.0502 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 3.6786 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 2.8552 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.3599 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 0.2568 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -1.8169 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -2.2030 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -3.0799 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 -3.4691 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 -3.8988 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6185 -0.5681 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -1.8846 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 -3.0280 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -2.5167 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -1.0813 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 0.0395 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -3.9572 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -2.5217 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7498 -2.0351 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8923 -3.1739 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 -4.2921 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 -4.5104 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7398 -0.0422 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 -1.9421 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 1.1717 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 2.5863 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 2.3727 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 1.2986 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 0.2484 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 2.9743 -3.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 4.1687 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 4.4741 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 1.2562 -3.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 1.1343 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 -0.8650 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -1.8854 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 -3.4153 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 3.4727 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -4.1230 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -4.8859 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 56 1 0 0 0 0 4 26 1 0 0 0 0 4 61 1 0 0 0 0 5 26 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 48 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 54170439 > 1 > 1 129 108 175 150 29 158 232 93 211 101 260 39 120 231 85 166 74 157 25 67 225 199 149 241 189 272 252 279 127 214 77 167 99 228 125 219 220 160 262 170 31 56 282 162 210 84 126 59 258 255 286 53 172 239 204 182 17 42 269 97 254 244 267 123 60 69 226 186 159 180 289 144 259 190 163 37 270 5 142 178 242 229 249 102 188 201 73 106 18 248 227 79 194 266 206 169 213 78 63 192 215 117 209 81 212 122 222 112 136 89 181 281 15 200 195 130 174 165 187 207 274 235 251 66 138 90 86 247 65 95 283 12 116 124 131 30 47 246 80 143 9 265 57 111 203 146 151 155 72 132 191 233 44 54 216 221 185 98 154 91 118 208 288 171 64 276 253 198 145 82 250 55 287 135 271 291 168 16 273 256 278 19 202 223 141 83 115 96 24 92 7 113 133 148 218 110 275 261 268 263 87 61 94 107 34 179 70 224 104 76 50 88 264 121 48 153 184 71 105 237 205 4 32 20 197 240 196 284 62 75 243 257 36 11 164 26 33 40 234 217 173 58 38 134 139 27 43 292 68 14 46 23 100 238 156 49 245 21 290 8 41 45 280 114 22 161 51 152 285 277 137 140 176 183 28 119 2 177 128 230 193 147 35 236 109 52 6 103 13 3 10 > 40 1 -0.68 11 0.28 15 0.2 16 -0.14 17 0.57 18 0.08 19 0.36 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.18 25 -0.15 26 0.66 28 -0.3 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.65 47 0.4 48 0.37 5 -0.57 50 0.15 53 0.15 54 0.15 55 0.15 56 0.45 57 0.15 58 0.27 59 0.15 6 -0.73 60 0.15 61 0.5 62 0.15 63 0.15 7 0.03 > 10.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 26 anion 5 7 24 27 28 29 rings 6 16 18 20 22 23 25 rings 6 27 29 30 31 32 33 rings 6 8 9 10 12 13 14 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 033A934700000001 > 66.4043 > 71.201 > 10764073 3 17774181023920720609 12422481 6 18193022377798834961 12788726 201 17971174062090407769 13149001 5 18194954141749369451 13583140 156 17774994721748144656 1361 2 17763462120556727067 13690498 29 18338252508681715966 14251757 17 18339636716305790289 15361156 5 18189633759385197209 15664445 248 17833281096067957989 17809404 112 18127957634310663098 1813 80 18043529632685485939 19301679 30 18263085586498375155 20775438 99 17908950298003164367 21285901 2 18189887807027946091 22393880 68 18410015395296944370 23559900 14 18269270163141949400 340366 18 18118966879952434900 3729539 64 17470451729357148907 3737641 26 18198346345537792351 4394409 98 17108178006639501318 463206 1 18123464982591437302 508706 21 18113911433157911938 7399639 24 18195797694680347456 > 639.82 10.16 6.03 1.83 1.59 0.95 0.2 3.53 1.78 -3.18 1.64 -0.56 -0.58 2.54 > 1377.62 > 348.9 > 2 5 10 $$$$