25924808 -OEChem-05092406103D 58 60 0 1 0 0 0 0 0999 V2000 4.2759 0.5720 1.2771 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -1.7499 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 0.4671 1.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 -0.3705 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 2.2269 -2.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 2.3282 -0.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0608 0.9740 -0.8766 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 -0.6585 -0.9702 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 -1.1802 -0.6306 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0010 -1.1945 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -1.5588 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -0.3452 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -0.4473 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -1.0048 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -0.2652 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -2.3061 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -2.4883 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 -0.2165 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8171 -0.1620 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 0.2681 -1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4990 -2.2991 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 0.3150 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8442 -0.3610 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 0.6849 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 -0.6768 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 1.8094 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9985 2.0155 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 1.2105 -2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 1.7020 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2906 0.3604 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2734 -0.3116 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9478 2.6620 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -0.6927 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 -1.4567 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 0.5897 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -3.0395 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 -3.3573 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 0.2640 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -0.2977 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1810 -2.8553 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7644 -3.0185 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0793 -1.9145 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1220 1.2096 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -1.2015 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 2.2186 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 1.8343 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8027 2.0746 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4667 2.9701 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4307 1.7954 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 1.9695 -2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 0.2962 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 1.5631 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2413 0.6376 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2088 -0.5556 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 2.2684 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 2.6524 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 3.6961 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 3.1512 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 19 2 0 0 0 0 5 29 1 0 0 0 0 5 58 1 0 0 0 0 6 29 2 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 18 2 0 0 0 0 8 23 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 20 29 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 30 1 0 0 0 0 24 43 1 0 0 0 0 25 31 1 0 0 0 0 25 44 1 0 0 0 0 26 32 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 25924808 > 1 > 1 62 63 56 30 13 36 50 46 60 28 38 34 57 54 59 22 33 37 32 42 52 48 61 16 49 17 44 6 53 43 55 29 27 2 31 26 47 20 41 35 58 18 45 19 10 40 15 9 21 23 25 4 24 39 14 12 51 11 3 8 5 7 > 39 1 -0.08 10 0.03 11 0.08 12 -0.09 13 0.08 14 -0.18 15 -0.15 16 -0.15 17 -0.15 18 0.33 19 0.57 2 -0.36 20 0.2 22 0.04 23 0.23 24 -0.15 25 -0.15 26 0.28 27 0.3 28 0.3 29 0.66 3 -0.36 30 -0.15 31 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 43 0.15 44 0.15 5 -0.65 53 0.15 54 0.15 58 0.5 6 -0.57 7 -0.66 8 -0.57 9 0.34 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 5 6 29 anion 5 1 8 18 22 23 rings 6 10 11 13 15 16 17 rings 6 22 23 24 25 30 31 rings > 32 > 1 > 0 > 1 > 0 > 0 > 1 > 1 > 018B94C800000001 > 98.7761 > 50.891 > 11315181 36 18411144662162592426 12104220 1 18341048536381014964 12107698 1 16845852390662536800 12166972 35 18261956370375450613 13914758 101 18335135388943219466 14028597 1 16009017351006670136 14068700 675 18341610468574542333 14251764 18 16081087091011397466 14294032 229 17677608658342823188 15183329 4 17385997399187309278 15461852 350 17988927811998491134 15849732 13 18410575110712847662 21298829 104 18335985264287258469 21792961 116 15140952947216559778 22122407 14 16733277801678289108 23559900 14 17774715475890791090 2838139 119 17603583036952929685 3009799 131 18409730664376164866 4325135 7 14908183057775546731 5969126 39 16200153175186737241 6009941 240 14056721231851501552 6081469 158 18341615889545664022 999808 66 9079114492536287231 > 623.09 22.13 2.42 1.78 22.27 0.27 -0.49 2.63 -2.26 -4.19 0.03 -1.07 0.9 0.21 > 1308.712 > 354.6 > 2 5 10 $$$$