67426971 -OEChem-04252421053D 61 65 0 1 0 0 0 0 0999 V2000 -0.3395 0.2277 -1.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 0.7857 2.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 0.4159 1.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -1.1720 -0.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -2.0347 0.9571 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 0.1106 -2.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 1.5732 -0.8126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 0.6764 1.3243 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1609 2.0653 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 2.9438 2.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -0.2255 1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 2.9850 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 1.5794 3.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -0.0061 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 -0.4363 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 -0.9759 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -1.4243 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -0.0387 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1788 -0.7843 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 0.4481 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 -1.8652 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6763 -0.2434 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -1.7407 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 -2.9434 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -1.4318 -1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 0.3645 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 1.6947 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9711 -2.8439 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0407 0.0903 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 -4.1154 1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 1.2037 -3.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5302 2.6213 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 2.4959 -2.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 2.5830 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 2.0208 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 3.9593 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 2.5611 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -1.2058 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 0.2084 2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.1415 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 3.5277 3.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 3.5417 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 1.6604 3.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 1.0707 4.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -2.2607 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 -2.7370 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 -1.6420 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6149 -1.9519 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.4269 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 2.3307 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 2.3099 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 -3.5964 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9608 0.4561 -2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6829 -0.7982 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5661 0.8484 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 -5.0463 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -4.0552 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 -4.1487 2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 1.0055 -4.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 3.5976 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 3.3546 -3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 15 1 0 0 0 0 3 18 2 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 6 31 1 0 0 0 0 7 26 1 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 28 2 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 67426971 > 0.8 > 1 299 52 188 13 278 235 246 207 302 67 279 173 270 309 117 292 280 94 236 263 143 259 269 43 101 305 272 73 176 288 200 214 115 208 193 168 153 229 226 230 282 267 295 175 184 289 8 203 120 131 283 25 50 163 19 291 182 260 287 220 54 22 234 237 251 124 12 41 44 99 126 261 112 307 197 2 90 185 290 132 216 116 64 155 106 300 24 80 210 248 164 172 146 47 129 95 139 244 48 135 253 140 18 189 306 150 228 107 68 186 250 77 138 191 218 170 252 84 224 113 268 255 70 181 296 262 119 29 297 102 221 223 215 178 23 75 57 179 88 174 249 141 165 136 111 211 110 85 72 157 20 286 199 308 60 55 171 92 303 202 130 169 301 45 105 243 265 82 11 122 304 114 96 15 242 71 264 3 258 142 201 298 238 40 166 121 56 21 59 46 285 133 145 209 87 83 5 149 212 232 160 219 63 61 239 31 93 81 118 233 198 227 89 125 7 109 266 14 159 162 275 108 58 245 222 42 187 180 123 16 254 183 79 247 274 271 284 161 217 33 66 9 154 257 156 147 65 151 134 86 76 27 205 74 148 190 127 195 49 98 277 213 62 53 26 35 91 225 152 36 137 37 103 196 240 69 194 104 30 10 206 276 204 273 97 51 177 293 34 78 281 294 28 241 128 39 192 17 167 100 144 38 32 231 158 6 256 4 > 38 1 -0.57 11 0.18 13 0.27 14 0.42 15 0.05 16 0.4 17 -0.3 18 0.14 2 -0.9 20 -0.09 21 -0.18 22 -0.14 23 -0.15 24 0.17 25 -0.15 26 0.62 27 0.14 28 -0.15 29 0.14 3 -0.57 30 0.14 31 0.16 32 0.16 33 -0.15 4 0.33 40 0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 52 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 7 -0.62 8 0.33 > 6.2 > 12 1 1 acceptor 1 2 cation 1 2 donor 1 5 acceptor 1 7 acceptor 3 3 4 18 cation 3 6 7 26 cation 5 3 4 15 17 18 rings 6 2 8 9 10 12 13 rings 6 4 18 20 21 22 25 rings 6 5 16 19 23 24 28 rings 6 6 7 26 31 32 33 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0404DA9B00000001 > 85.7139 > 61.014 > 10165383 225 18334860464503830409 10928967 22 15769501945830534110 11049842 53 17463372120109948067 11227688 84 17846216682896861838 11377469 6 15625650739181716927 11399939 17 16825054317029353043 11991303 11 17415852284198960913 12160290 23 17343780379012719033 12553582 1 17417805171315199654 12788726 201 17630041555593193001 13673619 4 18265903638800127835 13690498 29 18263082274213861767 13911987 19 18060137699603489206 14114206 34 18129936763672118153 14114211 68 18046326554344261685 14713325 29 17458354022313561443 14840074 17 16630255804392135940 14950920 106 12751230390205264718 15324884 4 17687731050166683603 15463212 79 17385996252747571723 15775530 1 18052227860398485809 15968369 153 16879662424861946476 1813 80 16987738933262087624 19246450 95 12975253677142078612 20101258 96 17489038105920313616 21033650 10 18200018530645710925 21133665 82 15827802179825864790 22182313 1 18127393756343469864 22393880 68 18260827112020337062 23536364 44 18343299245224826217 23559900 14 18117830234543761533 2838139 119 16588025723739268100 3027735 51 15983973701477112805 376196 1 16373530619700947533 437815 12 18201165468025088587 46194498 28 18192987338553826532 469060 322 17169581655211093899 484985 159 18199486410041633931 497634 4 18339942487759539269 513202 73 17274002180053819710 5283173 99 18187363238241617862 57527295 17 17987213579018631967 6086070 43 18259982661858640348 621550 5 18193003844719728683 70251023 43 17344040100655158591 77296 10 17895457190750416354 9981440 41 16226052189012122864 > 643.37 11.99 3.65 3.39 20.04 0.87 0.48 2.03 10.16 -4.29 -2.11 -3.5 -2.49 3.61 > 1417.145 > 345.4 > 2 5 10 $$$$