70003010 -OEChem-04192418573D 61 64 0 1 0 0 0 0 0999 V2000 3.7903 1.0572 0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 2.7308 -0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -1.8773 -0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4318 -0.9151 1.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -2.6934 0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 -0.3211 -0.7821 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -2.4272 -0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 0.3627 -1.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 0.5461 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2603 -0.0011 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0466 -0.2685 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 0.5414 -0.6683 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5740 -0.1023 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -0.3583 2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 1.3767 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 0.5553 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 1.3952 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -0.8143 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -1.3736 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 0.8631 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -0.5151 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -1.1104 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 3.5610 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -3.1484 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 -0.7300 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 0.2461 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7470 0.4139 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0619 -0.6977 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1855 1.6817 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8152 -0.5416 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9389 1.8380 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2538 0.7262 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 1.5804 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4330 0.6506 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9892 -0.9912 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 -1.2817 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 0.1859 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5782 -0.4914 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 0.8992 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 -0.5598 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3200 -1.0019 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7179 0.6316 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3240 -0.9439 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 2.3997 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 1.4610 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 0.9474 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 -1.4645 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 1.5577 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 0.6721 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 3.4965 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 3.2757 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 4.5949 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -4.2123 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1465 -0.7248 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2025 1.0134 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 1.2867 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7306 -1.6919 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9453 2.5558 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0610 -1.4072 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2801 2.8252 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8405 0.8479 2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 25 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 19 1 0 0 0 0 5 24 2 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 7 22 2 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > 70003010 > 1 > 1 162 134 115 174 171 253 202 12 220 159 141 107 183 203 44 126 54 112 138 122 140 137 163 229 113 187 120 222 154 14 172 30 207 103 131 189 145 40 123 147 217 173 250 151 72 142 230 232 60 100 156 128 246 224 53 176 23 108 158 194 119 71 79 212 109 205 185 90 114 102 70 192 170 208 146 143 73 198 223 39 133 66 247 161 167 105 221 184 188 38 11 218 111 206 160 35 190 153 191 135 180 249 204 252 226 201 18 10 157 166 214 152 228 177 97 61 50 225 89 87 240 64 42 169 199 215 251 244 92 84 195 104 124 136 99 17 213 74 242 13 86 238 91 148 76 32 31 243 178 88 41 216 179 19 94 93 81 150 29 118 28 248 165 129 62 127 45 21 196 116 241 85 34 75 58 25 117 155 52 110 219 175 186 56 164 209 101 36 49 144 69 24 139 15 67 210 200 197 68 98 20 16 227 57 96 59 26 65 55 78 239 121 168 125 193 106 181 132 233 80 48 182 9 236 234 95 63 33 231 46 130 47 235 237 2 211 77 8 27 6 37 245 82 5 149 4 3 83 22 7 43 51 > 38 1 -0.36 12 0.28 13 0.27 14 0.27 16 0.08 17 0.08 18 -0.15 19 0.31 2 -0.36 20 -0.15 22 0.43 23 0.28 24 0.47 25 0.69 26 0.44 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.9 43 0.36 47 0.15 48 0.15 49 0.37 5 -0.62 53 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 7 -0.62 8 -0.73 > 10.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 8 donor 3 5 7 24 cation 6 16 17 18 19 20 21 rings 6 27 28 29 30 31 32 rings 6 4 9 10 11 13 14 rings 6 5 7 19 21 22 24 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 042C294200000001 > 94.7895 > 60.982 > 10 15 17822010904841810839 10429389 143 14836399250781035466 10533779 1 17701548304183606377 10670039 82 15410901722306271787 11135609 99 11819576843534806153 11135926 11 18411410692611350463 11136131 41 18120375363497376411 11181472 205 16128386934703625322 11456790 92 18408882932405962432 11497681 19 11819260144998589864 12664476 115 18335137588773843117 12741549 16 16845568700738164320 13914758 101 16630527340809365690 13947920 75 16415484831480310835 14849402 71 18336831978535374501 15183329 4 18408595976723512068 15357212 105 16880214457509524908 19611394 137 16877953767192767821 20105231 36 16950281785314602594 21095086 128 14562527375796850296 21223535 225 17846494808268423269 21756936 100 17989767805255629175 21781051 124 17822020808751740850 21781055 127 18200610128721683772 23389318 12 9295281755564647058 23559900 14 18266167522123296804 24771293 8 18058151981941569344 24893992 56 18340484560863475835 3004659 81 18114456851993301598 3178227 256 18261115175054932049 335352 9 18336820979144696238 3633792 109 15267350613106192734 4093350 32 17561084661913909374 4149490 64 15864338127141464968 5385378 56 18410573942376592047 57035037 87 15554447405417192480 6009941 240 15482665809950848293 > 616.03 27.65 2.6 1.52 9.93 0.2 -0.35 5.21 -11.22 0.66 -0.13 0.44 0.21 -1.73 > 1319.075 > 337.3 > 2 5 10 $$$$