68518539 -OEChem-04242411353D 50 52 0 1 0 0 0 0 0999 V2000 -4.6128 2.6102 -0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -2.8343 1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 1.4505 1.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 -0.8492 0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 -1.6310 -0.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -3.4414 -0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -4.0447 0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 0.4067 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 0.7213 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -0.3644 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 -1.8046 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 1.7448 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -3.2218 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 2.0415 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 2.1090 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -0.0890 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -3.5485 -0.5965 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1396 1.4634 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 2.3169 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3089 2.2878 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 1.2211 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -3.2265 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 1.7541 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 2.6076 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 2.3262 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 -2.3024 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9473 2.2969 -1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -3.9187 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -3.4591 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 2.9009 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 1.9732 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 3.1904 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 1.6859 3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -0.9062 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -3.7413 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -4.3322 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 1.0246 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 2.5430 2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 3.3062 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 1.4046 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 1.5103 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 3.0507 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -1.4991 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -2.5178 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -1.9171 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 -4.9255 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -4.2557 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9921 2.5879 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8848 1.2200 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 2.8793 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 27 1 0 0 0 0 2 22 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 35 1 0 0 0 0 7 17 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 68518539 > 0.8 > 1 194 237 166 200 91 114 5 65 197 125 58 115 202 220 228 57 129 61 66 199 169 205 63 48 250 86 267 233 42 138 177 262 208 263 127 102 161 30 191 172 216 108 227 223 184 181 156 73 139 212 64 224 54 265 148 168 231 76 201 144 22 198 100 232 85 126 87 149 203 158 121 192 160 106 81 260 113 40 188 261 145 242 83 189 133 146 131 247 28 249 163 195 234 84 268 241 26 190 112 256 98 155 182 93 246 236 266 27 128 143 44 157 218 136 137 196 162 9 179 257 49 183 240 72 165 213 103 4 238 116 259 92 52 207 264 251 51 120 214 252 24 206 50 225 3 193 107 176 210 254 151 204 178 187 142 56 124 23 255 152 74 105 175 6 185 219 230 21 122 109 95 8 244 211 104 170 97 167 19 37 80 39 82 13 235 239 15 29 118 35 248 253 215 180 226 269 110 270 130 75 164 132 123 186 258 209 153 7 99 12 69 60 45 217 243 222 55 150 20 16 31 2 71 62 174 59 94 70 88 159 229 77 90 135 134 147 43 96 41 117 67 38 141 78 89 79 14 101 36 154 111 10 18 47 11 119 173 46 17 25 171 221 53 32 140 33 34 245 68 > 36 1 -0.36 10 0.31 11 0.48 12 0.1 13 0.44 14 -0.15 15 0.37 16 -0.15 17 0.33 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.08 27 0.28 3 -0.57 30 0.15 34 0.15 35 0.37 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 46 0.36 47 0.36 5 -0.62 6 -0.73 7 -0.99 8 0.41 > 7 > 10 1 1 acceptor 1 2 acceptor 1 6 donor 1 7 cation 1 7 donor 3 3 4 8 cation 3 4 5 11 cation 6 12 18 19 23 24 25 rings 6 4 5 8 9 10 11 rings 6 9 10 14 16 20 21 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0415828B00000001 > 98.6457 > 50.918 > 104564 63 18339366391059346690 10688039 33 17901680576080751619 1100329 8 18266176120094253834 11578080 2 17203046412789075658 12156800 1 18123157286385932274 12788726 201 18120652689529897338 1361 2 18188484675825757197 13947920 24 17753879816702257724 14251757 5 18339642356030574495 14289585 56 17841143665037293807 14400156 266 18263347145896739994 14931854 50 18341034264805402399 15210252 30 17538276628560701316 16988056 13 17115218725327291639 17138139 8 17985517075600279125 17357779 13 18053662769937500166 19319366 153 18196922293385893383 20642791 105 18338229475241397952 21285901 2 17840891855736883902 21304303 94 18199183992824700967 21641784 216 17828506973777882716 22113638 7 17977659806246910666 221357 26 18053662761421984055 2255824 54 17906456528179128920 23419403 2 17201641279978683872 238 59 18047468929133403281 238918 7 16979243165680535433 283562 15 18193280921428310378 3060560 45 18189901907569154748 3493558 16 17031064261384389564 4058900 60 18052546478490248861 46194498 28 17682674018059431053 469060 322 16588310552663586183 57307002 19 16183545417370664960 7226269 152 17758668233360230112 > 519 8.69 5.56 1.56 1.82 5.72 -0.25 -5.4 5.13 -5.8 -0.47 -0.68 -0.94 0.15 > 1114.568 > 285.5 > 2 5 10 $$$$