70112691 -OEChem-04242410143D 47 50 0 0 0 0 0 0 0999 V2000 6.7093 -1.1729 1.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 1.2228 -1.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -1.5525 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 0.6892 0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 1.5201 -0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 1.7616 0.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3523 -1.1101 0.8392 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 0.3304 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.5604 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 2.0440 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 -1.0816 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 -0.8574 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 2.0613 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 0.5923 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 -0.6435 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 0.7571 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 -0.7944 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 1.3529 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 -1.4141 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -1.2278 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -0.4268 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 0.9657 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -0.9804 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 -0.1521 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7501 1.2048 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 -2.9690 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2899 -0.6801 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 0.3535 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 1.0344 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 1.2784 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 0.7662 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 2.3889 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 2.7563 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 -1.8300 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -1.3276 2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8320 -0.9386 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -1.5977 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 3.0827 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 1.7558 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 2.4398 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 -2.4924 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -2.3122 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -2.0614 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5491 1.9229 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -3.4117 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -3.2956 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -3.3356 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 16 1 0 0 0 0 5 22 2 0 0 0 0 6 22 1 0 0 0 0 6 25 2 0 0 0 0 7 27 3 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 70112691 > 0.8 > 3 19 50 16 15 36 39 47 49 41 33 24 54 25 46 52 29 10 48 38 14 40 13 5 12 8 2 1 22 28 4 42 56 35 45 51 37 21 6 11 17 53 20 23 31 34 55 32 26 30 7 9 43 18 44 27 > 30 1 -0.56 10 0.27 11 0.28 12 0.28 13 0.28 14 0.08 16 0.31 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 22 0.62 23 -0.15 24 0.07 25 0.16 26 0.28 27 0.48 3 -0.36 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 -0.56 8 0.27 9 0.27 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 1 7 acceptor 3 5 6 22 cation 6 1 4 8 9 11 12 rings 6 14 15 16 17 18 19 rings 6 5 15 16 20 21 22 rings 6 6 21 22 23 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042DD5B300000003 > 86.9392 > 55.894 > 10 15 18413110592873431081 10299344 5 18040436581969966776 10883706 142 15410896258105628901 11135609 127 10807636897237258586 11638347 137 17895197727570794203 11646440 116 17275107236336714560 11719270 70 18413390934000264623 12166972 35 18186522128531230388 12236239 1 18113900472127078628 12422481 6 18410288086669675292 12717326 120 17678479634333803235 13073987 5 18201731609402467465 13533116 47 17968093161963917008 13668630 136 15140683592183923553 13692114 37 18271242823845898071 13914758 101 16950272997943162485 14251764 18 18334859436930363516 14341114 176 18259982691348391920 14840074 17 15574429908218298706 15196674 1 18339935831668090997 1813 80 16660359273647071884 19377110 9 17917717885817545187 1979834 28 18060133199084657894 20567600 75 16515673421186481286 21033648 29 17560220545101595890 21150785 3 12612752427787210073 21267235 1 18334577932495484724 21304304 249 18040435498889550810 21792934 111 18412266100252730457 21859007 373 17605824829725352997 22149856 69 18129124298368939963 22956985 138 17974286518006831078 23522609 53 17824290157765524612 23559900 14 18198633128925555727 2838139 119 15554440790977776193 4072396 5 18343865536926613020 4073 2 17823984644209545112 4093350 32 16486983842855740718 4340502 62 17775288269850985359 4516262 110 17388545079757518084 465052 167 18187081746359324900 5104073 3 18339083799401578745 54039377 194 17750787763463980850 59755656 215 18342182141864680310 > 518.12 19.78 2.18 1.17 9.05 0.33 0.35 2.54 9.03 -1.27 -0.44 -1.5 0.34 -0.15 > 1131.652 > 279.3 > 2 5 10 $$$$