4661807 -OEChem-05102409593D 56 59 0 0 0 0 0 0 0999 V2000 3.7587 -0.3823 -1.8708 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 -2.9490 0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 0.0987 2.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 1.0109 0.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -1.9547 -1.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 -0.9425 1.1255 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0831 1.2815 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 2.3178 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 2.5388 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 3.2181 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 0.0624 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 -1.2954 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1578 -2.3344 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -2.2907 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 -1.1118 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -1.8130 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 -1.5942 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.8882 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 -1.8946 2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -1.5725 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 0.0736 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 1.2656 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -1.1187 -2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.1852 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -3.0857 2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 2.5187 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 2.3627 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 3.6860 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 3.6080 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2148 0.4753 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 1.4818 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 2.3078 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9023 2.6718 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 2.2863 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1133 3.1897 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9058 4.2314 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3991 3.2902 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 0.4387 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 -0.0663 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9319 -1.6678 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 -1.2112 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 -3.2978 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -2.4735 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -1.3643 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -1.7283 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 -2.2446 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -1.3828 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -1.7604 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -0.9588 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -3.6507 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -2.7737 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 -3.7602 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 2.5986 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 2.3259 -2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7459 4.6550 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 4.5165 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 4661807 > 1 > 1 69 61 11 25 63 8 53 75 22 6 39 37 42 73 58 64 52 36 57 67 71 2 17 29 44 13 10 47 74 23 56 4 49 48 40 65 14 26 27 28 72 68 70 38 5 24 54 18 50 45 3 19 59 51 46 7 55 12 30 66 20 41 32 15 31 9 60 16 33 34 62 21 35 43 > 33 1 -0.2 11 0.27 13 0.3 14 0.54 15 0.12 16 0.09 17 -0.15 18 0.1 19 0.3 2 -0.57 20 -0.15 21 0.54 22 0.09 23 -0.15 24 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 44 0.37 45 0.15 48 0.15 49 0.15 5 -0.73 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.48 7 0.27 8 0.27 > 8.4 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 4 7 8 9 10 rings 6 15 16 17 18 20 23 rings 6 22 24 26 27 28 29 rings 7 1 6 15 18 21 22 24 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0047222F00000001 > 90.0646 > 40.614 > 100830 2 18410865390589435889 10674148 151 18263372546554803948 10981352 41 13696172708156600937 11399510 152 17241911800143696953 12047536 79 14923942341384326591 12107183 9 18266161843285657707 12422481 6 17604145909834336117 13383661 66 12649663638865251152 14251764 38 18270403909679877797 14347329 18 18130233738995648665 14739800 52 18266730462368166051 14848178 5 8790611364528634349 14932702 115 17847058896277227465 15082195 135 17917997161670806175 15163728 17 18202012057296789479 15238133 3 18411695500408485106 15975801 100 17897178931054196996 16067690 210 18113615707875690089 16708801 149 18272086038180529145 20691028 202 17916599618479616193 20775438 99 11887664096336362644 21302155 148 18341613746035548245 21458453 9 18117025280933208505 21599406 157 12679170606003294673 22122407 14 18336546135212511657 23559900 14 18130516231743095694 249057 25 18339906178781778503 2748736 6 18341045225831505501 2838139 119 18129381660391688620 316301 35 10953457453347852029 3680242 22 18336827472992900601 4144715 1 18338244872088036126 484985 159 9837130418870446444 5104073 3 17459461320121141155 57591035 28 17192381952894711101 8863177 126 12107786311199898159 9849439 229 18339928117838359391 > 573.97 15.12 4.66 2.23 25.48 2.75 -0.25 13.33 -3.39 0.03 -0.62 -2.22 -0.63 -3.45 > 1214.751 > 321.5 > 2 5 10 $$$$