21927637 -OEChem-04262413143D 66 71 0 1 0 0 0 0 0999 V2000 1.2016 1.9171 -2.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -0.9829 2.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 0.6460 1.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 4.7762 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 0.4999 -1.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 -0.2642 -1.9026 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -4.0410 1.2658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 1.8772 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 3.0021 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 2.4158 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 4.3524 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 3.8102 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 1.4281 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 0.1311 0.2366 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4606 -0.1625 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 0.4043 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 -1.0736 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 -0.5614 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 6.1084 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 -0.6981 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -1.9221 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -0.3299 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 -2.3478 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 -0.6485 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -2.9849 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 -0.0628 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -3.6805 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3629 -0.1978 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -1.7253 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 0.3315 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -4.4249 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 0.1958 2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -2.4574 -2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6404 0.4558 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 -3.7863 -2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 2.7595 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 3.1210 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 1.7192 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 2.5063 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 4.2980 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 5.0893 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 4.1284 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 3.7751 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 0.9836 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 1.3398 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 -0.0441 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 0.2291 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 -1.5738 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 -1.8298 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 -0.1495 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5952 -0.6671 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 6.4430 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 6.8407 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 6.1359 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -0.8527 -2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -3.0855 2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 -0.1456 -2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -4.9534 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 -0.3949 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -0.7033 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1682 0.5341 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -5.4595 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 0.2998 3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 -1.9840 -3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6278 0.7603 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 -4.3365 -3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 47 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 6 57 1 0 0 0 0 7 25 1 0 0 0 0 7 27 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 13 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 28 2 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 60 1 0 0 0 0 30 34 1 0 0 0 0 30 61 1 0 0 0 0 31 35 1 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 21927637 > 1 > 3 40 240 134 7 285 145 179 213 233 268 114 158 126 175 60 109 289 83 252 305 274 105 58 71 98 278 143 153 195 84 128 2 245 191 200 193 192 260 284 174 111 52 259 224 294 136 20 129 280 215 89 117 122 194 74 273 272 270 244 118 38 266 22 141 210 262 16 269 187 115 261 35 235 47 139 214 310 304 37 28 232 234 276 66 307 23 147 162 77 101 135 169 108 291 184 5 219 254 282 160 201 217 207 299 216 48 222 138 257 82 124 91 283 29 297 168 239 308 229 237 163 116 46 100 176 67 165 155 286 306 9 231 223 30 218 248 225 53 226 76 203 164 243 12 44 189 57 238 45 185 154 227 156 21 197 256 85 311 161 123 188 63 181 303 120 13 190 236 36 230 263 171 94 209 290 255 107 1 249 287 166 88 102 59 313 150 27 186 309 275 258 41 81 72 221 70 104 133 296 96 73 178 17 43 198 93 140 288 206 15 113 300 131 106 80 64 292 298 212 10 32 204 4 172 90 69 51 34 26 119 202 79 301 19 61 42 228 182 125 148 18 242 208 293 75 86 127 271 8 33 173 157 241 196 159 92 199 251 62 24 39 277 183 264 211 295 49 55 65 99 149 103 137 97 265 68 267 110 132 130 220 14 205 151 246 253 11 250 170 302 6 312 56 146 25 31 78 177 95 279 180 281 152 121 50 112 144 247 167 54 87 142 > 44 1 -0.57 11 0.27 12 0.27 13 0.57 14 0.36 15 0.57 16 0.3 17 0.18 18 0.18 19 0.27 2 -0.57 20 -0.18 21 -0.18 24 -0.3 25 -0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.81 47 0.37 5 -0.73 55 0.15 56 0.15 57 0.27 58 0.27 59 0.15 6 0.03 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.03 8 0.36 > 6.6 > 14 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 5 6 20 22 24 26 rings 5 7 21 23 25 27 rings 6 22 26 28 30 32 34 rings 6 23 27 29 31 33 35 rings 6 3 5 8 13 14 15 rings 6 4 8 9 10 11 12 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 014E96D500000003 > 87.1237 > 71.234 > 10305334 12 16838214255710778488 11505856 67 16677264586815372101 12422481 6 17485659156886327433 12522641 24 18265077803110471659 12788726 201 17975428909891271150 13782708 43 17895208680038540915 15081414 286 18337384955083565659 15439362 3 18125732429072150812 15448158 6 15981739420872802791 15484559 13 18339933722258887380 15664445 248 18341346500174446878 17818456 19 16986884424218191795 1813 80 18198345048621446195 18365409 1 17557399270514749934 20739085 24 18272359850418118578 21421861 104 18271533000435827675 21857420 4 18048296874153325508 22033318 11 17840618932520257881 22121540 332 17174366854389993914 24941158 1 18047787954930270091 3380486 145 17980446041572931494 376196 1 17971468748217618601 38695281 34 18194400224096717584 394071 54 18343587304808758859 4058900 60 18122077651809279069 460360 51 18194685865402617469 57724786 102 18340780286531515241 6823239 73 16225771817973914469 9841814 1 18337398136386065771 > 683.64 10.32 6.69 2.19 25.47 6.46 0.21 -0.48 -2.88 -12.07 2.05 -0.08 -1.35 -1.1 > 1512.302 > 365.2 > 2 5 10 $$$$