TABLE 0,1 "EXCEL" VECTORS 0,20 "" TUPLES 0,52 "" DATA 0,0 "" -1,0 BOT 1,0 "Name Data Set: The QSBR for dehalogenation by Sphingomonas sp. RW1 data set;" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" -1,0 BOT 1,0 "What: 1 biological response, 20 properties, 14 compounds;" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" -1,0 BOT 1,0 "Source: Damborsky J., Laboratory of Biomolecular Structure and Dynamics, Masaryk University, Kotlarska 2, 611 37 Brno, Czech Republic, jiri@chemi.muni.cz;" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" -1,0 BOT 1,0 "Original Reference: Damborsky, J. et al., Structure-biodegradability relationships for chlorinated dibenzo-p-dioxins and dibenzofurans, In: Wittich, R.-M., Biodegradation of dioxins and furans, R.G. Landes Company, Austin, 1998;" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" -1,0 BOT 1,0 "Data: " 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" 1,0 "" -1,0 BOT 1,0 "" 1,0 "logk" 1,0 "logP" 1,0 "MM" 1,0 "SA" 1,0 "MV" 1,0 "IM1s" 1,0 "IM2s" 1,0 "IM3s" 1,0 "IM1l" 1,0 "IM2l" 1,0 "IM3l" 1,0 "MR" 1,0 "TE" 1,0 "te" 1,0 "BCLU" 1,0 "DIP" 1,0 "dip" 1,0 "HARD" 1,0 "HF" 1,0 "HOMO" 1,0 "homo" 1,0 "LUMO" 1,0 "lumo" 1,0 "IP" 1,0 "De1" 1,0 "De10a" 1,0 "De9a" 1,0 "De9" 1,0 "De6" 1,0 "De5a" 1,0 "De5" 1,0 "De4a" 1,0 "De4" 1,0 "Dn1" 1,0 "Dn10a/9b" 1,0 "Dn9a" 1,0 "Dn9" 1,0 "Dn6" 1,0 "Dn5a" 1,0 "Dn5" 1,0 "Dn4a" 1,0 "Dn4" 1,0 "q1" 1,0 "q10a" 1,0 "q9a" 1,0 "q9" 1,0 "q6" 1,0 "q5a" 1,0 "q5" 1,0 "q4a" 1,0 "q4" -1,0 BOT 1,0 "DD" 0,2.4472 V 0,2.86 V 0,184.20 V 0,187.69 V 0,115.94 V 0,39.12 V 0,174.00 V 0,213.12 V 0,11.30 V 0,2.54 V 0,2.07 V 0,52.48 V 0,-2130.60 V 0,-607.29 V 0,-2.0415 V 0,0.009 V 0,0.0009 V 0,4.2348 V 0,-9.4007 V 0,-8.6465 V 0,-4.6927 V 0,-0.1770 V 0,-1.3465 V 0,8.6465 V 0,-0.1915 V 0,-0.1734 V 0,-0.1731 V 0,-0.1914 V 0,-0.1913 V 0,-0.1728 V 0,-0.2437 V 0,-0.1729 V 0,-0.1916 V 0,-0.2657 V 0,-0.2826 V 0,-0.2827 V 0,-0.2658 V 0,-0.2659 V 0,-0.2829 V 0,-0.1247 V 0,-0.2829 V 0,-0.2657 V 0,-0.2550 V 0,0.2383 V 0,0.2201 V 0,-0.2419 V 0,-0.2591 V 0,0.2459 V 0,-0.2964 V 0,0.2361 V 0,-0.2550 V -1,0 BOT 1,0 "1-MCDD" 0,2.2742 V 0,3.38 V 0,218.64 V 0,200.78 V 0,131.75 V 0,76.18 V 0,210.33 V 0,286.51 V 0,9.45 V 0,3.42 V 0,2.51 V 0,57.29 V 0,-2431.90 V 0,-1065.42 V 0,-2.0465 V 0,0.772 V 0,1.5489 V 0,4.2021 V 0,-13.4600 V 0,-8.7177 V 0,-4.9004 V 0,-0.3136 V 0,-1.5686 V 0,8.7177 V 0,-0.1872 V 0,-0.1745 V 0,-0.1734 V 0,-0.1937 V 0,-0.1921 V 0,-0.1732 V 0,-0.2437 V 0,-0.1701 V 0,-0.1924 V 0,-0.2908 V 0,-0.2891 V 0,-0.2824 V 0,-0.2660 V 0,-0.2642 V 0,-0.2820 V 0,-0.1247 V 0,-0.2856 V 0,-0.2669 V 0,-0.1034 V 0,0.3019 V 0,0.2483 V 0,-0.2459 V 0,-0.2510 V 0,0.2207 V 0,-0.2640 V 0,0.1670 V 0,-0.2289 V -1,0 BOT 1,0 "2-MCDD" 0,1.7993 V 0,3.38 V 0,218.64 V 0,202.87 V 0,131.94 V 0,45.25 V 0,303.15 V 0,348.39 V 0,19.67 V 0,2.94 V 0,2.55 V 0,57.29 V 0,-2432.00 V 0,-1065.42 V 0,-2.0764 V 0,1.050 V 0,1.9760 V 0,4.1651 V 0,-15.8249 V 0,-8.6993 V 0,-4.8738 V 0,-0.3691 V 0,-1.5840 V 0,8.6993 V 0,-0.1915 V 0,-0.1707 V 0,-0.1741 V 0,-0.1921 V 0,-0.1921 V 0,-0.1738 V 0,-0.2437 V 0,-0.1707 V 0,-0.1892 V 0,-0.2717 V 0,-0.2866 V 0,-0.2817 V 0,-0.2645 V 0,-0.2647 V 0,-0.2821 V 0,-0.1251 V 0,-0.2866 V 0,-0.2694 V 0,-0.1949 V 0,0.1809 V 0,0.2024 V 0,-0.2373 V 0,-0.2619 V 0,0.2528 V 0,-0.2916 V 0,0.2532 V 0,-0.3040 V -1,0 BOT 1,0 "2,3-DCDD" 0,1.5798 V 0,3.89 V 0,253.08 V 0,214.14 V 0,147.29 V 0,68.34 V 0,386.44 V 0,454.78 V 0,14.54 V 0,2.57 V 0,2.19 V 0,62.09 V 0,-2733.35 V 0,-1523.54 V 0,-2.1214 V 0,1.578 V 0,3.0001 V 0,4.0938 V 0,-21.0983 V 0,-8.7202 V 0,-5.0054 V 0,-0.5327 V 0,-1.7553 V 0,8.7202 V 0,-0.1900 V 0,-0.1711 V 0,-0.1745 V 0,-0.1928 V 0,-0.1927 V 0,-0.1743 V 0,-0.2434 V 0,-0.1709 V 0,-0.1900 V 0,-0.2743 V 0,-0.2885 V 0,-0.2808 V 0,-0.2634 V 0,-0.2636 V 0,-0.2811 V 0,-0.1254 V 0,-0.2889 V 0,-0.2744 V 0,-0.2624 V 0,0.2131 V 0,0.2155 V 0,-0.2469 V 0,-0.2469 V 0,0.2155 V 0,-0.2568 V 0,0.2131 V 0,-0.2624 V -1,0 BOT 1,0 "2,7-DCDD" 0,0.7782 V 0,3.89 V 0,253.08 V 0,214.84 V 0,147.89 V 0,47.70 V 0,486.48 V 0,534.18 V 0,29.85 V 0,2.93 V 0,2.67 V 0,62.09 V 0,-2733.39 V 0,-1523.54 V 0,-2.0875 V 0,0.006 V 0,0.0013 V 0,4.1180 V 0,-22.1759 V 0,-8.7619 V 0,-5.0458 V 0,-0.5259 V 0,-1.8026 V 0,8.7619 V 0,-0.1921 V 0,-0.1711 V 0,-0.1739 V 0,-0.1893 V 0,-0.1918 V 0,-0.1708 V 0,-0.2430 V 0,-0.1736 V 0,-0.1896 V 0,-0.2706 V 0,-0.2859 V 0,-0.2851 V 0,-0.2686 V 0,-0.2710 V 0,-0.2865 V 0,-0.1257 V 0,-0.2851 V 0,-0.2683 V 0,-0.1986 V 0,0.1903 V 0,0.2289 V 0,-0.2941 V 0,-0.2019 V 0,0.1978 V 0,-0.2655 V 0,0.2429 V 0,-0.3038 V -1,0 BOT 1,0 "1,2,4-TCDD" 0,0.9031 V 0,4.41 V 0,287.52 V 0,226.14 V 0,163.19 V 0,155.73 V 0,325.66 V 0,481.39 V 0,7.26 V 0,3.47 V 0,2.35 V 0,66.90 V 0,-3034.61 V 0,-1981.66 V 0,-2.1795 V 0,1.169 V 0,2.3448 V 0,4.1281 V 0,-24.4831 V 0,-8.8609 V 0,-5.1936 V 0,-0.6047 V 0,-1.9498 V 0,8.8609 V 0,-0.1899 V 0,-0.1708 V 0,-0.1761 V 0,-0.1944 V 0,-0.1944 V 0,-0.1757 V 0,-0.2441 V 0,-0.1731 V 0,-0.1915 V 0,-0.2946 V 0,-0.2931 V 0,-0.2783 V 0,-0.2607 V 0,-0.2607 V 0,-0.2786 V 0,-0.1259 V 0,-0.2922 V 0,-0.2749 V 0,-0.0484 V 0,0.1821 V 0,0.2267 V 0,-0.2414 V 0,-0.2389 V 0,0.2357 V 0,-0.2825 V 0,0.2531 V 0,-0.1195 V -1,0 BOT 1,0 "DF" 0,2.7505 V 0,2.76 V 0,168.20 V 0,190.13 V 0,109.53 V 0,36.68 V 0,138.85 V 0,175.53 V 0,9.93 V 0,2.62 V 0,2.08 V 0,51.23 V 0,-1837.16 V 0,-532.61 V 0,-2.0427 V 0,0.830 V 0,0.5458 V 0,4.2692 V 0,25.5002 V 0,-9.0161 V 0,-5.5373 V 0,-0.4777 V 0,-1.7901 V 0,9.0161 V 0,-0.2019 V 0,-0.1820 V 0,-0.1819 V 0,-0.2019 V 0,-0.1969 V 0,-0.1967 V 0,-0.2476 V 0,-0.1967 V 0,-0.1970 V 0,-0.2497 V 0,-0.2654 V 0,-0.2654 V 0,-0.2496 V 0,-0.2552 V 0,-0.2507 V 0,-0.1206 V 0,-0.2505 V 0,-0.2551 V 0,-0.2822 V 0,0.3118 V 0,0.3118 V 0,-0.2822 V 0,-0.1258 V 0,-0.0478 V 0,-0.2870 V 0,-0.0478 V 0,-0.1258 V -1,0 BOT 1,0 "2-MCDF" 0,2.5416 V 0,3.28 V 0,202.64 V 0,202.73 V 0,125.71 V 0,49.54 V 0,239.32 V 0,288.86 V 0,14.98 V 0,3.10 V 0,2.57 V 0,56.03 V 0,-2138.57 V 0,-990.73 V 0,-2.0462 V 0,0.892 V 0,1.7390 V 0,4.1991 V 0,18.9172 V 0,-9.0357 V 0,-5.6075 V 0,-0.6376 V 0,-2.0612 V 0,9.0357 V 0,-0.1981 V 0,-0.1812 V 0,-0.1811 V 0,-0.2016 V 0,-0.1958 V 0,-0.1929 V 0,-0.2463 V 0,-0.1963 V 0,-0.1964 V 0,-0.2544 V 0,-0.2693 V 0,-0.2666 V 0,-0.2500 V 0,-0.2622 V 0,-0.2554 V 0,-0.1217 V 0,-0.2513 V 0,-0.2559 V 0,-0.3302 V 0,0.3492 V 0,0.3112 V 0,-0.2862 V 0,-0.0380 V 0,-0.1514 V 0,-0.2893 V 0,0.0138 V 0,-0.1633 V -1,0 BOT 1,0 "3-MCDF" 0,2.4378 V 0,3.28 V 0,202.64 V 0,200.80 V 0,125.56 V 0,37.75 V 0,261.39 V 0,299.14 V 0,19.06 V 0,2.75 V 0,2.41 V 0,56.03 V 0,-2138.57 V 0,-990.73 V 0,-2.0795 V 0,1.477 V 0,2.1081 V 0,4.1427 V 0,18.8984 V 0,-8.9598 V 0,-5.5816 V 0,-0.6745 V 0,-2.0202 V 0,8.9598 V 0,-0.2005 V 0,-0.1781 V 0,-0.1811 V 0,-0.2011 V 0,-0.1928 V 0,-0.1954 V 0,-0.2456 V 0,-0.1957 V 0,-0.1963 V 0,-0.2571 V 0,-0.2707 V 0,-0.2671 V 0,-0.2506 V 0,-0.2605 V 0,-0.2549 V 0,-0.1220 V 0,-0.2518 V 0,-0.2563 V 0,-0.2198 V 0,0.2721 V 0,0.3189 V 0,-0.2883 V 0,-0.1702 V 0,-0.0360 V 0,-0.2743 V 0,-0.0500 V 0,-0.1267 V -1,0 BOT 1,0 "4-MCDF" 0,2.5465 V 0,3.28 V 0,202.64 V 0,202.58 V 0,125.72 V 0,63.64 V 0,189.26 V 0,252.90 V 0,10.20 V 0,3.43 V 0,2.57 V 0,56.03 V 0,-2138.50 V 0,-990.73 V 0,-2.0563 V 0,1.601 V 0,2.1598 V 0,4.2018 V 0,20.4581 V 0,-9.0281 V 0,-5.6478 V 0,-0.6245 V 0,-1.9991 V 0,9.0281 V 0,-0.1965 V 0,-0.1820 V 0,-0.1815 V 0,-0.2017 V 0,-0.1969 V 0,-0.1936 V 0,-0.2461 V 0,-0.1965 V 0,-0.1966 V 0,-0.2727 V 0,-0.2717 V 0,-0.2663 V 0,-0.2499 V 0,-0.2580 V 0,-0.2544 V 0,-0.1225 V 0,-0.2511 V 0,-0.2557 V 0,-0.1377 V 0,0.3677 V 0,0.3682 V 0,-0.3090 V 0,-0.1024 V 0,-0.0948 V 0,-0.3165 V 0,-0.0662 V 0,-0.1107 V -1,0 BOT 1,0 "2,3-DCDF" 0,2.2175 V 0,3.80 V 0,237.08 V 0,214.10 V 0,141.24 V 0,66.65 V 0,319.72 V 0,386.38 V 0,12.83 V 0,2.67 V 0,2.21 V 0,60.84 V 0,-2439.92 V 0,-1448.85 V 0,-2.0912 V 0,1.644 V 0,2.8930 V 0,4.0935 V 0,13.5106 V 0,-8.9830 V 0,-5.7119 V 0,-0.7961 V 0,-2.2285 V 0,8.9830 V 0,-0.1981 V 0,-0.1780 V 0,-0.1808 V 0,-0.2011 V 0,-0.1931 V 0,-0.1927 V 0,-0.2449 V 0,-0.1957 V 0,-0.1959 V 0,-0.2606 V 0,-0.2732 V 0,-0.2677 V 0,-0.2506 V 0,-0.2662 V 0,-0.2584 V 0,-0.1227 V 0,-0.2524 V 0,-0.2567 V 0,-0.2822 V 0,0.3284 V 0,0.2652 V 0,-0.2565 V 0,-0.0709 V 0,-0.1536 V 0,-0.2685 V 0,0.0610 V 0,-0.1950 V -1,0 BOT 1,0 "2,8-DCDF" 0,1.9191 V 0,3.80 V 0,237.08 V 0,214.43 V 0,141.72 V 0,80.23 V 0,350.45 V 0,430.68 V 0,13.22 V 0,3.03 V 0,2.46 V 0,60.84 V 0,-2439.97 V 0,-1448.86 V 0,-2.0494 V 0,0.471 V 0,1.8046 V 0,4.1566 V 0,12.4340 V 0,-9.0985 V 0,-5.7345 V 0,-0.7853 V 0,-2.3136 V 0,9.0985 V 0,-0.1983 V 0,-0.1810 V 0,-0.1808 V 0,-0.1983 V 0,-0.1958 V 0,-0.1931 V 0,-0.2456 V 0,-0.1931 V 0,-0.1960 V 0,-0.2540 V 0,-0.2696 V 0,-0.2696 V 0,-0.2541 V 0,-0.2622 V 0,-0.2555 V 0,-0.1224 V 0,-0.2553 V 0,-0.2620 V 0,-0.3264 V 0,0.3442 V 0,0.3202 V 0,-0.3139 V 0,-0.0639 V 0,-0.1000 V 0,-0.2856 V 0,-0.0557 V 0,-0.0916 V -1,0 BOT 1,0 "3,7-DCDF" 0,1.6128 V 0,3.80 V 0,237.08 V 0,213.79 V 0,141.46 V 0,40.73 V 0,430.96 V 0,471.69 V 0,29.67 V 0,2.80 V 0,2.56 V 0,60.84 V 0,-2439.97 V 0,-1448.86 V 0,-2.1077 V 0,1.268 V 0,1.4546 V 0,4.0419 V 0,12.3660 V 0,-8.9356 V 0,-5.6362 V 0,-0.8518 V 0,-2.2319 V 0,8.9356 V 0,-0.2001 V 0,-0.1777 V 0,-0.1775 V 0,-0.1999 V 0,-0.1924 V 0,-0.1948 V 0,-0.2440 V 0,-0.1948 V 0,-0.1925 V 0,-0.2576 V 0,-0.2719 V 0,-0.2720 V 0,-0.2578 V 0,-0.2612 V 0,-0.2558 V 0,-0.1232 V 0,-0.2557 V 0,-0.2613 V 0,-0.2203 V 0,0.2725 V 0,0.2593 V 0,-0.2138 V 0,-0.1861 V 0,-0.0305 V 0,-0.2568 V 0,-0.0163 V 0,-0.1878 V -1,0 BOT 1,0 "2,4,8-TCDF" 0,0.4771 V 0,4.32 V 0,271.52 V 0,226.84 V 0,157.45 V 0,134.30 V 0,399.21 V 0,533.51 V 0,9.39 V 0,3.16 V 0,2.36 V 0,65.64 V 0,-2741.29 V 0,-1906.98 V 0,-2.0645 V 0,0.414 V 0,0.8114 V 0,4.0809 V 0,7.6855 V 0,-9.0763 V 0,-5.8450 V 0,-0.9145 V 0,-2.4899 V 0,9.0763 V 0,-0.1929 V 0,-0.1812 V 0,-0.1802 V 0,-0.1979 V 0,-0.1959 V 0,-0.1899 V 0,-0.2439 V 0,-0.1926 V 0,-0.1955 V 0,-0.2774 V 0,-0.2761 V 0,-0.2708 V 0,-0.2546 V 0,-0.2651 V 0,-0.2596 V 0,-0.1244 V 0,-0.2562 V 0,-0.2630 V 0,-0.1797 V 0,0.3995 V 0,0.3271 V 0,-0.3151 V 0,-0.0338 V 0,-0.1642 V 0,-0.3004 V 0,-0.0275 V 0,-0.1011 V -1,0 EOD