67565524 -OEChem-04262412033D 67 71 0 1 0 0 0 0 0999 V2000 0.0539 2.2738 2.2126 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -0.1813 0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1491 -2.4660 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 0.7246 -2.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3653 2.0965 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 1.6993 3.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 2.7655 2.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 3.4096 1.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 3.5085 -1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 2.3693 -2.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -1.0164 0.2399 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 0.0444 1.2089 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3508 0.9691 1.2697 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6587 -3.3125 0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -3.4557 1.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 -1.5152 1.9988 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 -0.2787 1.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 -1.2949 -0.0483 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1282 -1.4946 -1.5478 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6328 -0.1434 -2.0103 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4372 0.3201 -0.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9842 0.2836 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 -1.9798 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 -1.3357 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6099 1.8224 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.1838 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 1.7944 -0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6152 -2.1131 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 0.7793 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -3.9786 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -0.3541 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 2.5676 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 0.7987 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -1.0005 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -0.8938 -1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 -2.1643 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6558 -2.0574 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 -2.6813 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 4.3069 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -2.1595 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 -1.8264 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 -0.1796 -2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4205 -0.1674 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 0.9340 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 0.7699 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 2.2350 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 2.3252 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 0.2515 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 1.8321 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -3.3138 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 0.3519 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 2.5608 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 3.0623 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -5.0566 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4002 1.4804 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -0.6308 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 -2.1267 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8669 -0.5116 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 2.3373 4.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 3.5765 3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 -0.4215 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 -2.6506 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 -2.4769 -3.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1598 -3.5840 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 5.0110 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 4.8731 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 3.6740 -3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 50 1 0 0 0 0 4 20 1 0 0 0 0 4 51 1 0 0 0 0 5 25 1 0 0 0 0 5 53 1 0 0 0 0 6 59 1 0 0 0 0 7 60 1 0 0 0 0 9 32 1 0 0 0 0 9 39 1 0 0 0 0 10 32 2 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 14 23 2 0 0 0 0 14 30 1 0 0 0 0 15 28 1 0 0 0 0 15 30 2 0 0 0 0 16 28 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 58 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 28 2 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 27 52 1 0 0 0 0 29 31 1 0 0 0 0 29 33 2 0 0 0 0 30 54 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 33 55 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 61 1 0 0 0 0 36 38 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > 67565524 > 1.2 > 1 64 209 111 23 220 160 241 77 223 232 216 270 42 245 109 248 76 85 152 259 191 164 256 236 273 39 146 193 190 210 60 258 221 81 125 192 159 215 199 218 93 107 114 154 231 214 136 121 196 217 138 117 147 207 4 246 194 188 37 167 252 49 247 268 110 9 228 242 163 7 171 10 83 74 168 200 235 52 22 149 189 28 148 213 264 244 272 271 176 254 229 253 187 184 267 54 68 116 181 38 8 161 36 48 230 179 169 19 182 112 145 41 70 69 67 197 211 129 50 157 78 95 172 185 180 144 266 156 119 233 178 124 65 71 261 62 239 43 151 16 222 2 260 243 240 102 92 3 195 274 131 141 269 25 73 140 175 56 118 212 155 31 32 55 130 255 225 237 257 105 135 153 142 127 186 61 158 143 234 90 177 34 203 165 133 183 100 96 263 12 44 87 88 113 206 45 170 47 108 162 132 226 80 208 51 46 75 224 29 139 123 137 18 126 91 33 94 122 166 265 63 57 53 262 99 198 86 82 26 58 79 150 11 84 97 15 173 251 106 174 202 40 24 30 249 59 5 17 227 219 35 134 204 238 21 101 128 98 104 27 250 72 66 120 89 201 14 6 103 13 115 20 205 > 52 1 1.51 10 -0.57 11 -0.84 12 -0.48 13 -0.53 14 -0.62 15 -0.62 16 -0.9 17 0.03 18 0.65 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.74 23 0.41 24 0.1 25 0.28 26 0.27 27 0.24 28 0.41 29 -0.18 3 -0.68 30 0.47 32 0.66 33 -0.3 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.68 5 -0.68 50 0.4 51 0.4 53 0.4 54 0.15 55 0.15 56 0.4 57 0.4 58 0.27 59 0.5 6 -0.77 60 0.5 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.77 8 -0.7 9 -0.43 > 10.6 > 23 1 10 acceptor 1 16 cation 1 16 donor 1 17 cation 1 17 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 11 14 23 cation 3 14 15 30 cation 4 1 6 7 8 anion 5 11 12 22 23 24 rings 5 17 29 31 33 34 rings 5 2 18 19 20 21 rings 6 14 15 23 24 28 30 rings 6 31 34 35 36 37 38 rings > 39 > 2 > 3 > 0 > 0 > 0 > 1 > 3 > 0406F7D400000001 > 79.1581 > 117.117 > 10032420 55 18263626442686260231 11513181 2 16832607952751441816 11621639 254 18115326569310984180 13383661 66 16474829046758526279 13617811 41 18114174285435878813 13692115 46 16756625136963505948 13761468 95 17908437856748689925 14114206 34 17557413297809399169 14787075 74 18342174496654120522 14856354 85 17203616990482873703 14932701 244 18202567263519322688 15775530 1 17764866184221410498 15815584 197 17553993945390130936 17349148 13 18188771626806473370 19319366 153 18193281797786651763 20764821 26 17753631318468614900 20775438 99 17552051306192648535 22393880 68 18190463749336533454 22907989 373 18117304564816974110 469060 322 18042711441178650217 > 718.76 11.76 4.75 2.79 9.1 1.12 0.32 -2.1 -6.43 -1.46 -0.62 -0.64 1.62 0.34 > 1547.199 > 400.4 > 2 5 10 $$$$