70210160 -OEChem-05062403493D 42 45 0 0 0 0 0 0 0999 V2000 -0.0661 1.3136 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 -1.1709 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 0.1192 -0.8166 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -1.8006 0.6907 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8433 -1.1925 -0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 0.3853 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -0.5856 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 1.0069 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -0.2511 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 1.6524 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 1.6588 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 1.2198 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 1.9599 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 0.0145 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 0.3601 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8591 -0.3070 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 1.9379 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 1.4962 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2813 0.9553 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 -0.1126 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -1.4356 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 -2.0381 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 -1.2438 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6435 -1.9058 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 -2.0365 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 2.4157 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 2.7443 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 1.1815 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 2.9446 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 2.8161 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 2.0432 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4274 1.8525 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2632 0.4870 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9203 1.2396 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 0.3982 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -1.9721 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 -3.0188 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 -1.6061 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 -2.7892 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -2.5683 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -1.4752 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -2.7713 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 12 2 0 0 0 0 3 16 1 0 0 0 0 4 7 2 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 10 13 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 17 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 70210160 > 0.8 > 1 48 47 10 64 27 24 4 59 58 30 3 17 50 23 53 5 66 13 20 15 56 41 52 34 42 68 37 7 54 9 44 12 26 16 36 2 31 55 35 69 65 51 18 63 8 6 19 28 21 60 45 40 22 46 25 43 33 49 14 62 11 61 29 38 70 32 39 57 67 > 32 1 -0.36 10 -0.15 11 0.42 12 0.17 13 -0.15 14 0.17 16 0.31 17 -0.15 18 -0.15 19 0.14 2 -0.36 20 -0.15 21 -0.15 22 0.47 23 -0.15 24 -0.15 25 0.28 26 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 -0.62 7 0.31 8 0.08 9 0.08 > 4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 4 5 22 cation 6 15 16 20 21 23 24 rings 6 3 12 15 16 17 18 rings 6 4 5 6 7 14 22 rings 6 6 7 8 9 10 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042F527000000001 > 94.5847 > 45.746 > 10 15 18200581589212583072 10835480 77 18340198686954842760 11796584 16 18334008410719828986 12166972 35 17458632254225674645 12954195 1 18337669712085820309 13402501 40 18411420600984688462 13533116 47 17918274272945133992 13685833 64 18342740710888155664 14251751 18 18341052998846319054 14294032 229 17169540810805826061 14341114 328 13542460960485338612 14790565 3 17402051094214924009 14848160 23 18343018904161660124 14910302 57 18260541212795002948 14931854 50 18189346693126620846 15183329 4 18040995115963706873 17857418 61 18410011022545385954 19377110 9 14692572108818160060 19489759 90 18113901546000401175 19784866 170 9871750191211095860 19958102 18 18040988536295790871 200 152 17704353260084456841 20028762 73 17775283842331171054 21033650 10 17386287580094845020 21267235 1 18187367679781179395 21279426 13 18408318882998499781 21623969 137 17775004574982792222 21682296 61 18201445748367660751 21781051 124 17386868238873239451 22061861 79 18342737420632035861 2215653 11 18411416202563481628 22393880 68 18334288730255339069 23559900 14 18337387235664337465 23572383 38 18413675712044397470 239999 70 18409164442185360336 25122255 55 18412832386409219126 29717793 49 18113057138661842212 3004659 81 18113618993509242636 335352 9 18333729118467667637 351380 180 18412544322973561006 4073 2 18408044030444784344 44062 13 18260832643790852475 465052 167 18060703871383658588 5104073 3 17917431982619101312 59682541 35 10375864221865062261 59755656 215 18261106336070233159 6138700 20 18334575711559822186 9709674 26 18264211477134463024 > 487.81 16.7 2.32 1.04 3.17 0.25 0.06 5.58 3.01 -0.12 -0.1 0.23 0.09 2.08 > 1087.508 > 257.7 > 2 5 10 $$$$