65106 -OEChem-05032419533D 40 44 0 0 0 0 0 0 0999 V2000 1.5655 1.2934 0.0938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 1.5963 -0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -1.6526 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -1.2597 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 3.2749 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7826 2.1317 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 2.5870 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 0.9319 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 3.4318 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -0.3071 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 2.9042 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.5338 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 1.4648 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 -2.9691 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 3.6780 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -2.8020 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2035 2.8272 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.6962 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 0.3642 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 -3.4036 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 -0.9735 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -2.6277 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 -2.1294 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -3.1307 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 3.6559 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9106 4.0943 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 2.2193 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 2.1065 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 4.5057 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -0.3958 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.8171 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.8884 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2173 4.7537 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -3.0565 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 3.0994 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 -4.7647 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 0.4232 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -4.4819 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 -2.1508 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 -4.1758 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 21 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 65106 > 0.6 > 1 > 36 1 -0.62 10 -0.11 11 0.1 12 -0.2 13 0.1 14 -0.2 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.6 20 -0.11 21 0.42 22 0.17 23 -0.14 24 -0.15 29 0.15 3 0.03 30 0.15 31 0.4 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 0.06 6 0.14 7 0.37 8 0.03 9 -0.14 > 0.4 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 5 1 5 6 7 8 rings 5 2 11 13 15 17 rings 5 3 12 14 16 18 rings 5 4 21 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0000FE5200000001 > 71.2804 > 50.747 > 10616163 171 18337953492816202248 10693767 8 17984387834620421613 10967382 1 17906171011617028595 1100329 8 18050568443421268331 11513181 2 18130786745994682046 12038231 1 18338516318099079173 12539773 59 17054449735561969055 12553582 1 17834390507515820221 12645989 146 17910963762103803998 12838862 33 17763725990536746905 12838863 1 17836336600363991334 13122387 1 18410856576824933524 13140716 1 18410292467235649786 13402501 40 18050004698920061267 1361 2 17977660906069774849 138480 1 17906732492844816844 14114207 22 15586181342477441913 14114211 80 17551535248585675229 14117953 113 18051409861948166085 14251757 5 17763487023052260806 14765038 42 17337884725019404768 14784336 7 17626081080899844905 14790565 3 17760943131013089709 14931854 50 17329710916427816998 14940714 1 9269809356403113989 15320467 1 18410575123317784588 15328829 1 17198561608694030663 15403338 16 17172602030637375979 15927050 60 18413110537624782621 17093844 170 18267577077848033816 19319366 153 16958151247532036368 19930381 70 18122061176630930827 20764821 26 18337673005597132028 20775438 99 17764820902766123039 20905425 154 18341338867616622294 21796203 349 17402651483413082920 21857420 4 14656179103142329061 22113638 7 17906164049448694191 23559900 14 18340197489101825544 238918 7 18129089199574274312 3014063 31 18410572911826475655 3882209 13 17905563870793448471 5309563 4 17976544141389344955 6433294 58 18411139095642565192 653340 110 18269264845614208624 9709674 26 18340202994753559133 > 473.98 6.73 6.67 0.63 0.12 0.07 0 0.17 0.27 0.07 -0.37 0.03 -0.02 0.63 > 1076.609 > 244.5 > 2 5 10 $$$$