7428251 -OEChem-04252405253D 49 52 0 1 0 0 0 0 0999 V2000 2.8673 -2.8084 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.1407 1.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 -0.5302 2.6607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 -1.0248 0.9173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -0.2296 0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -1.4991 -0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4344 -2.7890 -0.7819 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0426 -0.9813 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 -2.3162 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -1.6020 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 -4.1975 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 0.0695 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 0.3393 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 -0.0725 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 1.3202 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 0.4062 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 1.3670 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 2.1214 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 -1.2602 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -0.0314 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 -1.6690 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 -1.0258 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 3.3216 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 1.6989 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 4.0992 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 2.4765 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 3.6767 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -0.8372 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -2.1113 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 -1.6232 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 0.0341 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -2.2775 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 -3.0125 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4099 -0.6270 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -2.3016 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 -1.9899 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 -4.9131 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 -4.2451 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -4.5276 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 2.0279 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -1.7224 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 0.4393 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -2.4683 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9880 -1.3742 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 3.6651 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 0.7710 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 5.0333 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 2.1473 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 4.2818 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 7428251 > 0.8 > 1 34 39 18 21 30 9 37 7 4 35 2 27 3 19 20 6 10 12 33 11 14 38 5 15 31 36 28 29 40 26 41 22 17 13 24 16 23 32 25 8 > 35 1 -0.56 12 0.63 13 -0.24 14 0.65 15 -0.05 16 -0.2 17 -0.15 18 0.05 19 -0.18 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 6 0.28 7 0.28 8 0.3 9 0.3 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 5 13 15 16 17 rings 6 1 4 6 7 8 9 rings 6 18 23 24 25 26 27 rings 6 5 16 19 20 21 22 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0071589B00000001 > 69.7141 > 40.7 > 10305334 12 14078222100075244277 11488393 25 18191319357844909850 11578080 2 17487596555808296208 12422481 6 17973984439612312736 12553582 1 18264487274074692049 12788726 201 17832138325407899705 13149001 5 17894920641269899219 13681431 1 18410291389278349773 13911987 19 18263103092647897806 14659021 117 17471286254451649178 15475509 8 18052813647073029485 15664445 248 18337945684470329323 17492 54 18188507851479277126 1813 80 17988093200625363087 19930381 70 18410580582601104212 20028762 73 17039802132051731427 20600515 1 17320656588471238369 20645477 70 18262786497680954605 20691752 17 16081355380807774485 20775438 99 17975961382910214935 20905425 154 17822838900963132809 23419403 2 17606645176752195068 23557571 272 17976519642779486762 23559900 14 18338504301366348981 238 59 18264215883676041052 3298306 158 18044943617286740452 38695281 34 18194959883973191397 4280585 95 18335128748955597090 46194498 28 18335691785193291663 463206 1 18411141371933177551 5262128 65 18262236625391350233 57527585 103 16955674803580115690 6287921 2 18270392918536554139 6443956 14 18410852131671296229 6669772 16 18052826037816327660 7364860 26 18336538430083646397 81228 2 17833257636808627705 84936 31 18200015373992123145 > 528.08 7.31 4.82 1.63 5.56 1.1 -0.65 -4.08 2.51 -5.02 1.35 0.22 -0.18 0.75 > 1161.872 > 283.8 > 2 5 10 $$$$