_____________________________________________________________________________ Model of A_Lit _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 1050 171.306457 F=849.1299433 Mean 1 46.3995482 rsquare=0.997082 Total (corrected) 1049 124.9069088 s=0.0220744 Regression 301 124.542425 0.4137622 Residual 748 0.3644838 0.0004873 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = 0.0014288698 0.000976511 1.46324 0.143701 Number of Br- atoms0.70857114 0.022096 32.0679 <<0.00000001 Number of N+ atoms 0.84857112 0.0156395 54.2584 <<0.00000001 Number of Cl- atoms0.81857115 0.022096 37.0462 <<0.00000001 Number of Cs+ atoms1.0185711 0.022096 46.0976 <<0.00000001 Number of F- atoms 1.1085712 0.022096 50.1708 <<0.00000001 Number of K+ atoms 1.1585711 0.022096 52.4336 <<0.00000001 Number of Li+ atoms1.7385712 0.022096 78.6828 <<0.00000001 Number of N- atoms 0.57857114 0.0156395 36.9943 <<0.00000001 Number of Na+ atoms1.2385712 0.022096 56.0542 <<0.00000001 Number of C+ atoms 0.97857112 0.022096 44.2873 <<0.00000001 Number of C(=O)(OH)-C(H)(H)(NH2) pairs 4.3285713 0.022096 195.899 <<0.00000001 Number of C(H)*C(OH)* pairs 0.29314566 0.00562591 52.1063 <<0.00000001 Number of C(H)(OH)!-C(H)(OH)! pairs 0.30224109 0.0060403 50.0374 <<0.00000001 Number of C*-C(=O)(OH) pairs 0.62787443 0.00720531 87.1405 <<0.00000001 Number of C(H)(H)-C(=O)(OH) pairs 0.61180538 0.00586893 104.245 <<0.00000001 Number of C(F)(F)-C(H)(H)(OH) pairs 0.66335958 0.00850788 77.97 <<0.00000001 Number of C(H)!-N(H)! pairs 0.32792327 0.0231216 14.1826 6.71642E-42 Number of C(OH)-C(=O)(OH) pairs -1.4636108 0.0333517 43.8842 <<0.00000001 Number of C(H)(H)-C(H)(H)(OH) pairs 0.32800165 0.00666921 49.1815 <<0.00000001 Number of C(=O)(OH)-C(H)(CH3) pairs 0.58579046 0.00756379 77.4466 <<0.00000001 Number of C(H)-C(H)(CH3) pairs 0.47805485 0.0153339 31.1764 <<0.00000001 Number of C(OH)(CH3)-C(F)(F)(F) pairs 0.26928556 0.011048 24.3742 <<0.00000001 Number of C(H)(OH)-C(F)(F)(F) pairs 0.38428557 0.00781973 49.1431 <<0.00000001 Number of C(F)(F)(F)-C(H)(H)(OH) pairs 0.56857115 0.022096 25.7319 <<0.00000001 Number of C(=O)(OH)-C(CH3)(CH3) pairs 0.58091164 0.0156704 37.0706 <<0.00000001 Number of C(H)(H)-O pairs -0.014681 0.00210267 6.98208 5.15279E-12 Number of C(H)*C(NH2)* pairs 0.20955811 0.00936904 22.3671 <<0.00000001 Number of C(NH2)!=N! pairs 0.67171669 0.0246121 27.2921 <<0.00000001 Number of C(Br)(OH)-C(H)(H)(OH) pairs 0.71857113 0.022096 32.5205 <<0.00000001 Number of C(H)-C(H)(H)(OH) pairs 0.35086584 0.00818398 42.8723 <<0.00000001 Number of C*-N(H)! pairs 0.18751299 0.00681973 27.4957 <<0.00000001 Number of C(F)(F)-C(H)(OH)(CH3) pairs 0.58857113 0.022096 26.637 <<0.00000001 Number of C(H)(OH)-C(H)(Br) pairs 0.51112294 0.0239057 21.3808 <<0.00000001 Number of C(H)(H)-C(H)(Br) pairs 0.29744819 0.00915514 32.4897 <<0.00000001 Number of C(H)(OH)-C(H)(H)(Cl) pairs 0.64857113 0.022096 29.3525 <<0.00000001 Number of C(H)(H)-C(H)(OH)(CH3) pairs 0.32857114 0.00672693 48.8442 <<0.00000001 Number of C(H)(H)-C(H)(OH) pairs 0.16867475 0.00956309 17.6381 <<0.00000001 Number of C*-N(H) pairs 0.15367062 0.00771243 19.925 <<0.00000001 Number of C(=O)(CH3)-O- pairs 0.60857111 0.022096 27.5422 <<0.00000001 Number of C(=O)(OH)(CH3) 0.6185711 0.022096 27.9948 <<0.00000001 Number of C(=O)-N(H) pairs 0.17433153 0.00722035 24.1445 <<0.00000001 Number of C(=O)(NH2)-N(H) pairs 0.48156181 0.018824 25.5823 <<0.00000001 Number of C(H)!-N(H) pairs 0.13167304 0.0334576 3.93552 0.0000884835 Number of C(H)(H)!-C(H)(OH)! pairs 0.15561692 0.00461248 33.7382 <<0.00000001 Number of C*-C(H)(H)(OH) pairs 0.39357114 0.0156395 25.1653 <<0.00000001 Number of C(H)!-C(OH)(CH3)! pairs 0.51353478 0.0231406 22.1919 <<0.00000001 Number of C(H)(H)(CH3)-C(H)(OH)(CH3) pairs 0.32857114 0.012782 25.7058 <<0.00000001 Number of C(OH)*C(OH)* pairs 0.32524818 0.0111497 29.1709 <<0.00000001 Number of C(H)(=O)-N(H) pairs 0.64857113 0.022096 29.3525 <<0.00000001 Number of C(H)(OH)(OH)-C(Cl)(Cl)(Cl) pairs 0.58857113 0.022096 26.637 <<0.00000001 Number of C*S(=O)(=O)* pairs 2.8739216 0.0613824 46.8199 <<0.00000001 Number of Cl(=O)(=O)(=O) 0.74857116 0.022096 33.8782 <<0.00000001 Number of C(=O)*N(H)* pairs 0.65662605 0.0110948 59.183 <<0.00000001 Number of C(H)(H)(OH)-C(H)(H)(OH) pairs 0.57857114 0.0156395 36.9943 <<0.00000001 Number of C(H)(=O)(OH) 0.75857115 0.022096 34.3308 <<0.00000001 Number of C(H)-C(=O)(OH) pairs 0.3188571 0.0265812 11.9956 3.68893E-31 Number of C(H)-N! pairs 0.4053677 0.0802335 5.05235 0.000000514514 Number of I- atoms 0.60857111 0.022096 27.5422 <<0.00000001 Number of C!=N(NO2) pairs -0.2361403 0.0261501 9.03017 8.02979E-19 Number of C(=O)(OH)-C(H)(H)(I) pairs 0.77857113 0.022096 35.2359 <<0.00000001 Number of C(CH3)-C(=O)(OH) pairs 0.6185711 0.022096 27.9948 <<0.00000001 Number of C(H)=N pairs -0.54888397 0.0289905 18.9333 <<0.00000001 Number of C(=O)(OH)-C(=O)(OH) pairs 0.74857116 0.022096 33.8782 <<0.00000001 Number of C(H)(H)-C(=O)(NH2) pairs 0.49714267 0.00988933 50.2706 <<0.00000001 Number of C(OH)(CH3)(CH3)-C(OH)(CH3)(CH3) pairs 0.57857114 0.022096 26.1845 <<0.00000001 Number of C(=O)(OH)-C(H)(H)(CH3) pairs 0.60857111 0.022096 27.5422 <<0.00000001 Number of C*-S(=O)(=O)! pairs 0.56689441 0.0224036 25.3037 <<0.00000001 Number of C(H)!-C(OH)! pairs 0.47695208 0.0254538 18.7379 <<0.00000001 Number of C(=O)(NH2)(NH2) 0.82857114 0.022096 37.4988 <<0.00000001 Number of O(H)(H) 0.81857115 0.022096 37.0462 <<0.00000001 Number of C(=O)!-N(H)! pairs 0.096691906 0.00836493 11.5592 3.56549E-29 Number of C(=O)(NH2)-O pairs 0.38396657 0.0112403 34.1599 <<0.00000001 Number of N!-N(H)! pairs 0.3197718 0.0101198 31.5986 <<0.00000001 Number of C(F)(F)(F)-C(H)(OH)(CH3) pairs 0.36857113 0.022096 16.6805 <<0.00000001 Number of C(H)(F)-C(H)(F)(F) pairs 0.22857113 0.022096 10.3445 5.99799E-24 Number of C(H)(Cl)(Cl)(OH) 0.41857114 0.022096 18.9433 <<0.00000001 Number of C(H)(OH)-C(CH3)(CH3)(CH3) pairs 0.1451634 0.0242612 5.98335 0.00000000299603 Number of C(H)(OH)-C(H)(H)(CH3) pairs 0.16340773 0.0100679 16.2305 <<0.00000001 Number of C(OH)*C(Cl)* pairs -0.17480509 0.034176 5.11484 0.000000373152 Number of C(H)(H)(OH)-C(NH2)(CH3)(CH3) pairs 0.51857114 0.022096 23.469 <<0.00000001 Number of C(H)(H)(OH)-C(H)(H)(Cl) pairs 0.46857113 0.022096 21.2062 <<0.00000001 Number of C*-C(=O)(NH2) pairs 0.19857113 0.022096 8.98676 1.15939E-18 Number of C(H)(CH3)-C(H)(H)(OH) pairs 0.36857113 0.0156395 23.5668 <<0.00000001 Number of C(H)(H)(CH3)-C(OH)(CH3)(CH3) pairs 0.30857113 0.022096 13.965 8.93202E-41 Number of C(H)(H)!-N(H)! pairs 0.11751815 0.0108812 10.8001 7.43069E-26 Number of C(H)(H)(OH)-C(H)(CH3)(CH3) pairs 0.36857113 0.0156395 23.5668 <<0.00000001 Number of C(OH)(CH3)(CH3)(CH3) 0.30857113 0.0156395 19.7303 <<0.00000001 Number of C(OH)*C(CH3)* pairs 0.22878115 0.0157886 14.4903 1.65353E-43 Number of C(H)(OH)(CH3)-C(H)(CH3)(CH3) pairs 0.32857114 0.022096 14.8702 1.4013E-45 Number of C(H)(H)-N(H) pairs 0.058319025 0.00369467 15.7846 <<0.00000001 Number of C(H)(CH3)=N(OH) pairs 0.34857112 0.022096 15.7753 <<0.00000001 Number of C(=O)(NH2)(CH3) 0.53857112 0.022096 24.3742 <<0.00000001 Number of C(CH3)(CH3)=N(OH) pairs 0.36857113 0.022096 16.6805 <<0.00000001 Number of C*C(NH2)* pairs 0.99740976 0.0652938 15.2757 <<0.00000001 Number of C!-N(H)! pairs 0.12715554 0.0132139 9.62289 4.60269E-21 Number of C(H)(H)!-C(OH)(CH3)! pairs -0.27859628 0.0442131 6.30121 0.00000000043397 Number of C(CH3)!-C(H)(OH)! pairs 0.17956062 0.0186789 9.61304 5.02585E-21 Number of C-N+ pairs -0.25999999 0.0270355 9.61699 4.85154E-21 Number of C(=O)-N(H)(CH3) pairs 0.31857112 0.0156395 20.3697 <<0.00000001 Number of C(H)!-C(H)(OH) pairs 0.36857113 0.022096 16.6805 <<0.00000001 Number of C*-S(=O)(=O)(NH2) pairs 0.33592057 0.0232406 14.454 2.56438E-43 Number of C(OH)-C(H)(H) pairs 0.11928557 0.011048 10.797 7.65465E-26 Number of C- atoms 0.31857112 0.022096 14.4176 3.97969E-43 Number of C(OH)!-C(CH3)! pairs 0.2234837 0.0307179 7.27535 6.75558E-13 Number of C(OH)!-C(H)(H)! pairs 0.15928556 0.011048 14.4176 3.97969E-43 Number of C(H)(H)(OH)(CH3) 0.36857113 0.022096 16.6805 <<0.00000001 Number of C!-C(H)(H)(OH) pairs 0.51135886 0.018795 27.2072 <<0.00000001 Number of I(I) 0.27857113 0.022096 12.6073 4.92264E-34 Number of C(H)(H)-S(=O) pairs 0.19503018 0.0262769 7.42211 2.37821E-13 Number of C(H)(OH)-C(=O)(OH) pairs 0.31809098 0.024749 12.8527 3.23755E-35 Number of C-N(CH3)(CH3) pairs 0.56857115 0.022096 25.7319 <<0.00000001 Number of C(H)(H)(H)(OH) 0.42857113 0.022096 19.3959 <<0.00000001 Number of C!-C(H) pairs 0.47857112 0.022096 21.6588 <<0.00000001 Number of C-N(H)(CH3) pairs 0.48793283 0.030717 15.8848 <<0.00000001 Number of C(=S)(NH2)-N(H) pairs 0.32490051 0.0233814 13.8957 2.0271E-40 Number of C(H)(H)(OH)-C(H)(H)(CH3) pairs 0.36857113 0.022096 16.6805 <<0.00000001 Number of C(H)(OH)(CH3)(CH3) 0.32857114 0.022096 14.8702 1.4013E-45 Number of N(H)(CH3)-S(=O)(=O) pairs 0.55605888 0.0262806 21.1585 <<0.00000001 Number of C(=O)-C(OH) pairs 0.20999999 0.0312179 6.72692 2.84388E-11 Number of C(H)*N(H)* pairs -1.5663071 0.0367423 42.6295 <<0.00000001 Number of C(H)(OH)-C(H)(OH) pairs 0.27514267 0.00988933 27.8222 <<0.00000001 Number of N(=O)(=O)0.35857114 0.022096 16.2279 <<0.00000001 Number of C(F)(F)(F)-C(H)(Cl)(Cl) pairs 0.20857114 0.022096 9.43933 2.34299E-20 Number of C(F)(F)(F)-C(H)(Cl)(Br) pairs 0.12857112 0.0156395 8.22095 5.91544E-16 Number of C(H)(F)(Cl)-C(H)(F)(Cl) pairs 0.17857113 0.022096 8.08162 1.74827E-15 Number of C(OH)*C(NH2)* pairs 0.18676555 0.0230244 8.11162 1.3863E-15 Number of C(NH2)!-S! pairs -0.27314559 0.0330636 8.26122 4.31196E-16 Number of C(I)*C(H)* pairs 0.18998787 0.0361625 5.25373 0.000000180466 Number of C(CH3)!-N(H)! pairs 0.16452086 0.0311512 5.28136 0.000000155859 Number of C(H)(H)-C(H)(H)(NH2) pairs 0.14802943 0.0077953 18.9896 <<0.00000001 Number of C*-S(=O)(=O) pairs 0.17867528 0.0120007 14.8888 1.4013E-45 Number of C*-C(H)(H)(NH2) pairs 0.11927966 0.0129877 9.18406 2.15785E-19 Number of C!-C(H)(H) pairs -0.11561131 0.0235434 4.91056 0.00000105267 Number of C(CH3)(CH3)!-S! pairs 0.42256656 0.0380784 11.0973 3.91245E-27 Number of C(H)(CH3)(CH3)-N(H) pairs 0.15183227 0.0277584 5.46978 0.0000000563277 Number of C(H)!-C(H)(OH)! pairs 0.14526859 0.00527166 27.5565 <<0.00000001 Number of Br(Br) 0.22857113 0.022096 10.3445 5.99799E-24 Number of C#C(H) pairs 0.10857113 0.0110803 9.79857 9.46579E-22 Number of C*O* pairs -0.15573339 0.0494193 3.15126 0.00167171 Number of C(#N)(NH2) 0.25857112 0.022096 11.7022 8.08552E-30 Number of C*-N(H)(CH3) pairs 0.16857113 0.022096 7.62905 5.29197E-14 Number of C(H)(F)(F)(Cl) 0.19857113 0.022096 8.98676 1.15939E-18 Number of C(OH)!-C(H)(OH)! pairs 0.73847204 0.0252122 29.2902 <<0.00000001 Number of C(=O)(CH3)-C(H)(H)(OH) pairs 0.28857112 0.022096 13.0599 3.15556E-36 Number of C(H)(H)-C(OH)(CH3) pairs 0.19857113 0.022096 8.98676 1.15939E-18 Number of S(=O)(=O)(OH)(CH3) 0.30857113 0.022096 13.965 8.93202E-41 Number of C(H)(OH)!-N! pairs -0.18202975 0.0236236 7.70541 3.01226E-14 Number of C(=O)(=O)-N(H) pairs -0.025228383 0.0113071 2.2312 0.0258783 Number of S(H)(H)(=O)(=O) 0.27857113 0.022096 12.6073 4.92264E-34 Number of N=N(#N) pairs -1.0056288 0.0356575 28.2024 <<0.00000001 Number of C*N(H)* pairs -0.48496395 0.0264403 18.3419 <<0.00000001 Number of C(NH2)*N(H)* pairs -0.31109992 0.0216481 14.3708 7.00649E-43 Number of C(H)!-C(H)(H)(OH) pairs 0.16094778 0.0171227 9.39967 3.31918E-20 Number of C(F)(F)(F)-C(H)(H)(F) pairs 0.15857112 0.022096 7.17648 1.35107E-12 Number of C(H)(Cl)(Cl)-C(H)(Cl)(Cl) pairs 0.15857112 0.022096 7.17648 1.35107E-12 Number of C(H)(F)(F)-C(H)(H)(F) pairs 0.15857112 0.022096 7.17648 1.35107E-12 Number of C(H)(H)(Cl)-C(H)(H)(Cl) pairs 0.1052378 0.012782 8.23328 5.37029E-16 Number of C(F)(F)-C(H)(H) pairs -0.22053404 0.0513944 4.29101 0.0000194298 Number of C(H)(H)(CH3)-N(H) pairs 0.051196277 0.00833608 6.14153 0.00000000115819 Number of C(H)-C(H)(H)(NH2) pairs 0.15857112 0.022096 7.17648 1.35107E-12 Number of N(H)(H)(H) 0.15857112 0.022096 7.17648 1.35107E-12 Number of C(=O)-N(CH3)(CH3) pairs 0.14056897 0.0235528 5.96826 0.0000000032767 Number of C(=O)*C(Cl)* pairs -0.085724734 0.0286155 2.99574 0.0028021 Number of C(H)(H)!-C(H)(NH2)! pairs 0.094285563 0.011048 8.53419 4.88659E-17 Number of C(H)(H)(NH2)(CH3) 0.15857112 0.022096 7.17648 1.35107E-12 Number of C(H)(H)(NH2)-C(H)(CH3)(CH3) pairs 0.15857112 0.022096 7.17648 1.35107E-12 Number of C*-N(CH3) pairs 0.87595946 0.159675 5.48588 0.0000000515615 Number of C(H)(H)(H)(NH2) 0.15857112 0.022096 7.17648 1.35107E-12 Number of C(H)(H)(CH3)-C(H)(H)(NH2) pairs 0.15857112 0.022096 7.17648 1.35107E-12 Number of C(H)(H)(CH3)-C(H)(NH2)(CH3) pairs 0.15857112 0.022096 7.17648 1.35107E-12 Number of C(NH2)(CH3)(CH3)(CH3) 0.15857112 0.022096 7.17648 1.35107E-12 Number of C(H)(Br)(Br)(Br) 0.14857113 0.022096 6.72391 2.90081E-11 Number of C(H)(Cl)(Cl)(Cl) 0.14857113 0.022096 6.72391 2.90081E-11 Number of C(NH2)*C(NO2)* pairs 0.097246259 0.0169547 5.73564 0.0000000126989 Number of C(H)-C(H)(OH) pairs 0.1148366 0.0395368 2.90455 0.00375501 Number of C(H)(H)-N(H)(CH3) pairs 0.15357113 0.0201747 7.61207 5.99458E-14 Number of C(F)(F)(F)-C(H)(Br)(Br) pairs 0.11857113 0.022096 5.36619 0.000000098954 Number of C(H)(Br)-C(F)(F)(F) pairs 0.093571126 0.0156395 5.98302 0.000000003002 Number of C(H)(H)(Cl)-C(H)(Cl)(Cl) pairs 0.12857112 0.022096 5.81876 0.00000000786897 Number of C(H)(Cl)=C(H)(Cl) pairs 0.088571131 0.0156395 5.66331 0.0000000191631 Number of C(H)(H)-C(H)(NH2)(CH3) pairs 0.12857112 0.022096 5.81876 0.00000000786897 Number of C(H)#C(H) pairs 0.11857113 0.022096 5.36619 0.000000098954 Number of C(H)(CH3)-N(H)(CH3) pairs 0.088571131 0.0156395 5.66331 0.0000000191631 Number of C(H)#C(CH3) pairs 0.12857112 0.022096 5.81876 0.00000000786897 Number of O-S(=O)(=O) pairs -0.16542314 0.0252305 6.55646 8.62915E-11 Number of C*-S(CH3) pairs 0.097879633 0.0353922 2.76557 0.00578201 Number of C atoms crossed with Number of C(=O)(CH3)-N(H) pairs 0.03822891 0.00135257 28.2638 <<0.00000001 Number of C atoms crossed with Number of C(H)-C(=O)(OH) pairs 0.028857114 0.00493695 5.84514 0.00000000675175 Number of C atoms crossed with Number of C(H)-N! pairs -0.029056899 0.00451589 6.43437 0.000000000188177 Number of C atoms crossed with Number of C(=O)!-N(H)! pairs 0.0064263991 0.000866011 7.42069 2.40261E-13 Number of C atoms crossed with Number of C*C(NH2)* pairs -0.10346325 0.0115628 8.94794 1.60833E-18 Number of C atoms crossed with Number of C!-C(H)(H) pairs 0.0047309124 0.00131722 3.5916 0.000343882 Number of C atoms crossed with Number of C(H)(CH3)(CH3)-N(H) pairs -0.015704405 0.00424059 3.70336 0.000223851 Number of C atoms crossed with Number of C*O* pairs 0.017144946 0.00364181 4.70781 0.00000283942 Number of C atoms crossed with Number of C(F)(F)-C(H)(H) pairs 0.051387943 0.00812536 6.32439 0.000000000375643 Number of C(H)*C(OH)* pairs crossed with Number of C*-C(=O)(OH) pairs -0.12227426 0.00782944 15.6172 <<0.00000001 Number of C(H)*C(OH)* pairs crossed with Number of C(H)!-N(H)! pairs -0.11753774 0.014269 8.23729 5.20417E-16 Number of C(H)*C(OH)* pairs crossed with Number of C(H)*C(NH2)* pairs -0.038774237 0.00464882 8.34067 2.3021E-16 Number of C(H)*C(OH)* pairs crossed with Number of C(H)(H)!-C(H)(OH)! pairs -0.043413345 0.00422199 10.2827 1.0757E-23 Number of C(H)*C(OH)* pairs crossed with Number of C*-C(=O)(NH2) pairs 0.067338221 0.0323505 2.08152 0.0376283 Number of C(H)*C(OH)* pairs crossed with Number of C*N* pairs -0.27852958 0.016003 17.4048 <<0.00000001 Number of C(H)*C(OH)* pairs crossed with Number of C(I)*C(H)* pairs 0.028436616 0.00499608 5.69178 0.0000000163067 Number of C(H)*C(OH)* pairs crossed with Number of C*O* pairs -0.028507521 0.00586273 4.8625 0.00000133627 Number of C*-C(=O)(OH) pairs crossed with Number of C(H)*N* pairs 0.11534836 0.0116054 9.93917 2.62548E-22 Number of C(H)(H)-C(=O)(OH) pairs crossed with Number of C(H)(H)-O pairs 0.17144674 0.0229259 7.47831 1.58693E-13 Number of C(H)!-N(H)! pairs crossed with Number of C(H)!-N(H)! pairs -0.061068852 0.0133878 4.56153 0.00000567722 Number of C(H)!-N(H)! pairs crossed with Number of C!-C(H)(H) pairs -0.11247661 0.0196371 5.72777 0.0000000132836 Number of C(H)(H)-C(H)(H)(OH) pairs crossed with Number of C*N* pairs -0.079473905 0.0113465 7.00424 4.4307E-12 Number of C(H)(H)-C(H)(H)(OH) pairs crossed with Number of C(H)(H)-N pairs -0.035048198 0.00330697 10.5983 5.29341E-25 Number of C(H)(H)-C(H)(H)(OH) pairs crossed with Number of C(H)(H)-C(H)(H) pairs 0.0047586537 0.000988728 4.81291 0.00000170553 Number of C(H)(H)-C(H)(H)(OH) pairs crossed with Number of C(H)(H)-N(CH3)(CH3) pairs 0.19056949 0.0230609 8.26375 4.22704E-16 Number of C(H)*C(NH2)* pairs crossed with Number of C(H)*C(NH2)* pairs -0.038558271 0.00308158 12.5125 1.39517E-33 Number of C(H)*C(NH2)* pairs crossed with Number of C(H)*N* pairs 0.03392924 0.0044142 7.68639 3.46775E-14 Number of C*-N(H)! pairs crossed with Number of C(H)(H)!-N(H)! pairs -0.16649775 0.0244192 6.81832 1.55223E-11 Number of C*-N(H)! pairs crossed with Number of C(CH3)!-N(H)! pairs 0.13117874 0.0288557 4.54602 0.00000610293 Number of C(=O)(CH3)-N(H) pairs crossed with Number of C(=O)-N(H) pairs -0.20724717 0.0287592 7.2063 1.0971E-12 Number of C(=O)(CH3)-N(H) pairs crossed with Number of C*-O pairs -0.057388604 0.0199096 2.88246 0.00402638 Number of C*-N(H) pairs crossed with Number of C(=O)(NH2)-N(H) pairs 0.1533387 0.0304961 5.02814 0.00000058217 Number of C*-N(H) pairs crossed with Number of C*N* pairs -0.027957881 0.00329759 8.47828 7.67031E-17 Number of C*-N(H) pairs crossed with Number of C(H)(H)-N pairs -0.25755611 0.0232474 11.0789 4.70033E-27 Number of C*-N(H) pairs crossed with Number of C*-S(=O)(=O) pairs -0.29738301 0.0246889 12.0452 2.17582E-31 Number of C*-N(H) pairs crossed with Number of C(H)*N* pairs 0.25853959 0.0306203 8.44341 1.01482E-16 Number of C(=O)!-N(H)! pairs crossed with Number of C(H)(H)!-N(H)! pairs 0.37361774 0.0239378 15.6079 <<0.00000001 Number of C(=O)!-N(H)! pairs crossed with Number of C*-O pairs -0.29211679 0.0329022 8.87835 2.88308E-18 Number of C(OH)*C(Cl)* pairs crossed with Number of C(OH)*C(Cl)* pairs 0.18204533 0.0195775 9.29872 8.00943E-20 Number of C*N* pairs crossed with Number of C(H)(H)!-N(H)! pairs -0.11991944 0.0132833 9.02787 8.18804E-19 Number of C-N+ pairs crossed with Number of C(H)(H)-C(H)(H) pairs 0.025 0.00780447 3.20329 0.00139957 Number of C(=O)-N(H)(CH3) pairs crossed with Number of C*-O pairs -0.1 0.0270355 3.69884 0.000227815 Number of C(OH)!-C(H)(H)! pairs crossed with Number of C(H)(H)!-C(H)(NH2)! pairs -0.18330641 0.0243692 7.52205 1.15612E-13 Number of C(F)(F)-C(H)(F)(F) pairs crossed with Number of C(F)(F)-C(H)(F)(F) pairs 0.036760472 0.00353341 10.4037 3.41921E-24 Number of C(I)*C(H)* pairs crossed with Number of C(I)*C(H)* pairs -0.092389174 0.0177762 5.19735 0.000000242862 Number of C(NH2)*N* pairs 0.094110206 0.01643 5.72795 0.0000000132702 Number of C*C(OH)* pairs 0.053081818 0.00893532 5.94067 0.00000000385735 Number of C(F)(F)(F)-C(H)(F)(F) pairs 0.10857113 0.022096 4.91362 0.00000103675 Number of C(H)(H)(Br)(Br) 0.10857113 0.022096 4.91362 0.00000103675 Number of C(H)(F)(Cl)(Br) 0.10857113 0.022096 4.91362 0.00000103675 Number of C(H)(F)(F)(F) 0.10857113 0.022096 4.91362 0.00000103675 Number of C*-C(H)(Cl)(Cl) pairs 0.098571129 0.022096 4.46105 0.00000903576 Number of C(Br)(CH3)(CH3)(CH3) 0.098571129 0.022096 4.46105 0.00000903576 Number of C(H)!-C(H)(CH3) pairs -0.10882556 0.029641 3.67145 0.000253332 Number of C(H)(H)(Cl)-C(Cl)(Cl)(Cl) pairs 0.098571129 0.022096 4.46105 0.00000903576 Number of C(H)(F)(F)-C(H)(F)(F) pairs 0.098571129 0.022096 4.46105 0.00000903576 Number of C(F)(F)(F)-C(H)(Br)(CH3) pairs 0.078571133 0.022096 3.5559 0.000393486 Number of C(F)(F)-C(H)(F)(Cl) pairs 0.053571131 0.0110803 4.83481 0.00000153173 Number of C(H)(F)(F)-C(F)(F)(Br) pairs 0.088571131 0.022096 4.00848 0.0000654349 Number of C(F)(F)-C(H)(H)(Cl) pairs 0.071810655 0.0223613 3.21137 0.00136117 Number of C(H)(F)-C(H)(F) pairs -0.13857113 0.0493695 2.80682 0.00509598 Number of C(F)(F)(Br)-C(H)(F)(Br) pairs 0.068571128 0.022096 3.10333 0.00196476 Number of C(F)(F)(Cl)-C(H)(F)(Cl) pairs 0.088571131 0.022096 4.00848 0.0000654349 Number of C(F)(F)(Br)-C(H)(F)(Cl) pairs 0.068571128 0.022096 3.10333 0.00196476 Number of C(F)(F)(Cl)-C(H)(F)(Br) pairs 0.068571128 0.022096 3.10333 0.00196476 Number of C(H)(Cl)(Cl)(CH3) 0.098571129 0.022096 4.46105 0.00000903576 Number of C(F)(F)(Cl)-C(H)(Cl)(Cl) pairs 0.088571131 0.022096 4.00848 0.0000654349 Number of C(F)(F)(Cl)-C(H)(Cl)(Br) pairs 0.088571131 0.022096 4.00848 0.0000654349 Number of C(H)(F)(F)-C(H)(H)(Cl) pairs 0.088571131 0.022096 4.00848 0.0000654349 Number of C(H)(F)(Cl)-C(F)(Cl)(Cl) pairs 0.088571131 0.022096 4.00848 0.0000654349 Number of C(H)(H)(F)-C(H)(H)(Br) pairs 0.088571131 0.022096 4.00848 0.0000654349 Number of C*C(NO2)* pairs 0.063316837 0.0141764 4.46636 0.00000881831 Number of C(Cl)*C(NH2)* pairs 0.077571288 0.0230195 3.36981 0.000779594 Number of C(I)*C(OH)* pairs -0.078027762 0.0198859 3.92378 0.0000928453 Number of C(H)!-C(CH3)! pairs 0.030360971 0.00662314 4.58408 0.00000510856 Number of C(H)(H)(H) 0.068571128 0.022096 3.10333 0.00196476 Number of C*N(CH3)* pairs 0.078571133 0.022096 3.5559 0.000393486 Number of C(H)!-C(Cl)(Cl)(Cl) pairs 0.079462819 0.0329502 2.4116 0.0160536 Number of Cl(Cl) 0.098571129 0.022096 4.46105 0.00000903576 Number of C(F)(F)(Cl)(Cl) 0.073571131 0.0156395 4.7042 0.000002889 Number of C(H)(H)(Cl)(Cl) 0.098571129 0.022096 4.46105 0.00000903576 Number of N(H)(CH3)(CH3) 0.078571133 0.022096 3.5559 0.000393486 Number of C(H)!-C(H)(CH3)(CH3) pairs -0.072314389 0.0231907 3.11825 0.00186882 Number of C*-S(H) pairs 0.088571131 0.022096 4.00848 0.0000654349 Number of C(H)(Cl)=C(Cl)(Cl) pairs 0.078571133 0.022096 3.5559 0.000393486 Number of C(=S)-N(H) pairs 0.077374853 0.0235956 3.27921 0.00107521 Number of C(H)(I)(I)(I) 0.088571131 0.022096 4.00848 0.0000654349 Number of N!-S! pairs 0.059411846 0.0250906 2.3679 0.0180701 Number of C!-N* pairs -0.11627387 0.0335008 3.47078 0.000540076 Number of C(H)(H)!-N(H)! pairs crossed with Number of C(H)(H)!-N(H)! pairs -0.0099622635 0.00359041 2.77469 0.00562359 Number of C(H)(H)-N(H)(CH3) pairs crossed with Number of C(H)(H)-C(H)(H) pairs -0.064999998 0.0156089 4.16428 0.0000337985 Number of C!-C(CH3)! pairs -0.084920071 0.0237032 3.58264 0.000355751 Number of C(=O)(CH3)-O pairs 0.013043329 0.00393979 3.31067 0.000962439 Number of C(H)(F)-C(F)(F)(F) pairs 0.022959813 0.00744855 3.08246 0.0021066 Number of C(F)(F)(Cl)(CH3) 0.05857113 0.022096 2.65076 0.00815199 Number of C(CH3)*C(NH2)* pairs 0.042571288 0.0169192 2.51615 0.0120127 Number of C*-O- pairs -0.026755603 0.0114282 2.34119 0.0194091 Number of C(=O)-C(H)(NH2) pairs 0.079999998 0.0312179 2.56263 0.0105268 Number of C(H)(H)-N+ pairs -0.023333333 0.010406 2.24231 0.0251499 Number of C(H)(H)(F)(F) 0.05857113 0.022096 2.65076 0.00815199 Number of C(H)(H)(H)(NO2) 0.05857113 0.022096 2.65076 0.00815199 Number of C(H)!-O(CH3) pairs -0.066097409 0.0254219 2.60002 0.00945294 Number of C!=C(H) pairs 0.082678877 0.0341369 2.42198 0.0156048 Number of C(H)(H)-O pairs crossed with Number of C(CH3)!-N(H)! pairs 0.047740206 0.0128771 3.70736 0.000220384 Number of C atoms crossed with Number of C(CH3)!-N(H)! pairs -0.0049601621 0.0018386 2.6978 0.007092 Number of C(H)(H)-C(=O)(CH3) pairs 0.012386902 0.00558837 2.21655 0.0268677 Number of C=N pairs-0.065619737 0.0307103 2.13674 0.0328503 Number of C(F)(F)-C(H)(F)(Br) pairs 0.078571133 0.022096 3.5559 0.000393486 Number of C(H)(H)(I)(I) 0.048571128 0.022096 2.19819 0.0281534 Number of C(H)!-N(H)! pairs crossed with Number of C(=O)*N(H)* pairs 0.074567355 0.0318241 2.34311 0.0193097 Number of C*-C(OH) pairs 0.07 0.0312179 2.24231 0.0251499 Number of C(F)(F)-C(H)(Cl)(Cl) pairs 0.068571128 0.022096 3.10333 0.00196476 Number of C(H)(H)-C(F)(F)(F) pairs 0.013553406 0.00658917 2.05692 0.0399407 Number of C(H)*C(OH)* pairs crossed with Number of C(H)*C(OH)* pairs -0.0035656856 0.00116372 3.06403 0.00223952 Number of C(H)*C(OH)* pairs crossed with Number of C(H)!-C(H)(OH)! pairs -0.072313912 0.0131604 5.49481 0.0000000490883 ------------------------------------------------------------------ note: response variable: A_Lit Printout of response values, predicted values and residuals: observed predicted residual (R) Limonene 0 0.0014288698 -0.0014288698 (R)-Isoflurane 0 0.0014288698 -0.0014288698 (S)-Isoflurane 0 0.0014288698 -0.0014288698 (S)-Limonene 0 0.0014288698 -0.0014288698 1,1,1,2,2,3,3,4,4-Nonafluoro0.039999999 0.03818934 0.0018106578 1,1,1,2,2,3-Hexafluoropropan0.039999999 0.0014288698 0.03857113 1,1,1,2,2-Pentafluoropropane0.0099999998 0.0014288698 0.0085711302 1,1,1,2,3,3,3-Heptafluoropro0.059999999 0.047348496 0.012651504 1,1,1,2-tetrachloroethane 0.1 0.1 -9.7144515E-17 1,1,1,2-Tetrafluoro-2-chloro0 0.0014288698 -0.0014288698 1,1,1,2-Tetrafluoro-2-chloro0 0.0014288698 -0.0014288698 1,1,1,2-Tetrafluoroethane 0.16 0.16 -1.9428903E-16 1,1,1,3,3,3-Hexafluoro-2-met0.54000002 0.54000002 5.5511151E-16 1,1,1,3,3,3-Hexafluoropropan0.76999998 0.76999998 9.9920072E-16 1,1,1,3,3,3-Hexafluoropropan0.059999999 0.028535683 0.031464316 1,1,1,3,3-Pentafluoro-3-brom0 0.014982276 -0.014982276 1,1,1,3,3-Pentafluoro-3-chlo0 0.014982276 -0.014982276 1,1,1-trichloroethane 0 0.0014288698 -0.0014288698 1,1,1-Trifluoro-2,2-dibromoe0.12 0.12 -2.0816682E-16 1,1,1-Trifluoro-2,2-dichloro0.20999999 0.20999999 -3.3306691E-16 1,1,1-Trifluoro-2,2-dichloro0 0.014982276 -0.014982276 1,1,1-Trifluoro-2,3-dibromop0.090000004 0.094999999 -0.0049999999 1,1,1-Trifluoro-2-bromopropa0.079999998 0.079999998 -1.3877788E-17 1,1,1-Trifluoro-2-chloro-2-b0.13 0.13 -1.6653345E-16 1,1,1-Trifluoroethane 0 0.0014288698 -0.0014288698 1,1,1-Trifluropropan-2-ol 0.37 0.37 3.8857806E-16 1,1,2,2,3,3,4,4-Octafluorobu0.15000001 0.14847076 0.0015292405 1,1,2,2,3,3-Hexafluoropropan0.15000001 0.14847076 0.0015292405 1,1,2,2,3-Pentafluoro-1,3-di0.059999999 0.055 0.0049999999 1,1,2,2-tetrachloroethane 0.16 0.16 -1.9428903E-16 1,1,2,2-Tetrafluoro-1-bromoe0.090000004 0.090000004 -9.7144515E-17 1,1,2,2-Tetrafluoro-3-bromop0.050000001 0.03818934 0.011810658 1,1,2,2-Tetrafluoro-3-chloro0.07 0.03818934 0.031810656 1,1,2,2-Tetrafluoro-3-chloro0.11 0.11 1.3877788E-17 1,1,2,2-tetrafluoroethane 0.1 0.1 -6.9388939E-17 1,1,2,3,4,4-Hexafluorobutane0.31999999 0.31999999 1.2767565E-15 1,1,2,4,4-Pentafluorobutane 0.23 0.23 9.4368957E-16 1,1,2-trichloroethane 0.13 0.13 -2.220446E-16 1,1,2-trichlorotrifluoroetha0 0.0014288698 -0.0014288698 1,1,2-Trifluoro-1,2-dibromoe0.07 0.07 -1.3877788E-17 1,1,2-Trifluoro-1,2-dichloro0.090000004 0.090000004 -9.7144515E-17 1,1,2-Trifluoro-1-bromo-2-ch0.07 0.07 -1.3877788E-17 1,1,2-Trifluoro-1-chloro-2-b0.07 0.07 -1.3877788E-17 1,1,2-Trifluoroethane 0.16 0.16 -1.9428903E-16 1,1,2-Trifluorotrichloroetha0 0.0014288698 -0.0014288698 1,1-dichloroethane 0.1 0.1 -6.9388939E-17 1,1-dichloroethylene 0 0.0014288698 -0.0014288698 1,1-Diethoxyethane 0 0.0014288698 -0.0014288698 1,1-Difluoro-1,2,2-trichloro0.090000004 0.090000004 -9.7144515E-17 1,1-Difluoro-1,2-dichloro-2-0.090000004 0.090000004 -6.9388939E-17 1,1-Difluoro-1,2-dichloroeth0 0.0014288698 -0.0014288698 1,1-Difluoro-1,2-dichloropro0 0.0014288698 -0.0014288698 1,1-Difluoro-1-bromo-2-chlor0 0.0014288698 -0.0014288698 1,1-Difluoro-1-chloro-2-brom0 0.0014288698 -0.0014288698 1,1-Difluoro-1-chloro-2-brom0 0.0014288698 -0.0014288698 1,1-Difluoro-1-chloroethane 0.059999999 0.059999999 2.7755576E-17 1,1-Difluoro-1-chloropropane0.0099999998 0.0014288698 0.0085711302 1,1-Difluoro-2-chloroethane 0.090000004 0.090000004 -6.9388939E-17 1,1-Difluroethane 0.039999999 0.0014288698 0.03857113 1,2,3,4-Tetrachlorohexafluor0 0.0014288698 -0.0014288698 1,2,3,4-tetrahydronaphthalen0 0.0014288698 -0.0014288698 1,2,3,4-Tetramethylbenzene 0 0.0014288698 -0.0014288698 1,2,3,5-Tetrachlorobenzene 0 0.0014288698 -0.0014288698 1,2,3-Trichlorobenzene 0 0.0014288698 -0.0014288698 1,2,3-Trichloropentafluoropr0 0.0014288698 -0.0014288698 1,2,3-Trimethylbenzene 0 0.0014288698 -0.0014288698 1,2,4,5-Tetrachlorobenzene 0 0.0014288698 -0.0014288698 1,2,4-Trichlorobenzene 0 0.0014288698 -0.0014288698 1,2,4-Trifluorobenzene 0 0.0014288698 -0.0014288698 1,2,4-Trimethylbenzene 0 0.0014288698 -0.0014288698 1,2-Dichlorobenzene 0 0.0014288698 -0.0014288698 1,2-Dichloroethane 0.1 0.10666667 -0.0066666668 1,2-dichloroethylene (Cis) 0.11 0.10666667 0.0033333334 1,2-dichloroethylene (Trans)0.090000004 0.090000004 -4.1633363E-17 1,2-dichloropropane 0 0.0014288698 -0.0014288698 1,2-Dichlorotetrafluoroethan0 0.0014288698 -0.0014288698 1,2-Difluoro-1,1,2-trichloro0.090000004 0.090000004 -6.9388939E-17 1,2-Difluoro-1,2-dichloroeth0.18000001 0.18000001 -1.6653345E-16 1,2-Difluorobenzene 0 0.0014288698 -0.0014288698 1,2-Difluorotetrachloroethan0 0.0014288698 -0.0014288698 1,2-Dimethylbenzene 0 0.0014288698 -0.0014288698 1,3,5-Tri(trifluoromethyl)be0 0.0014288698 -0.0014288698 1,3,5-Trichlorobenzene 0 0.0014288698 -0.0014288698 1,3,5-Trifluorobenzene 0 0.0014288698 -0.0014288698 1,3,5-Trimethylbenzene 0 0.0014288698 -0.0014288698 1,3-Dibromopropane 0 0.0014288698 -0.0014288698 1,3-Dichlorobenzene 0 0.0014288698 -0.0014288698 1,3-Dichloropropan-2-ol 0.41999999 0.41999999 3.8857806E-16 1,3-Diisopropylbenzene 0 0.0014288698 -0.0014288698 1,3-Dimethoxybenzene 0 0.0014288698 -0.0014288698 1,3-Dimethylbenzene 0 0.0014288698 -0.0014288698 1,4-Benzoquinone 0 0.0014288698 -0.0014288698 1,4-Dibromobutane 0 0.0014288698 -0.0014288698 1,4-Dibromooctafluorobutane 0 0.0014288698 -0.0014288698 1,4-Dichlorobenzene 0 0.0014288698 -0.0014288698 1,4-Difluorobenzene 0 0.0014288698 -0.0014288698 1,4-Dimethoxybenzene 0 0.0014288698 -0.0014288698 1,4-Dimethylbenzene 0 0.0014288698 -0.0014288698 1,4-Dioxane 0 0.0014288698 -0.0014288698 1,4-Divinylbenzene 0 0.0014288698 -0.0014288698 1,5-Dibromopentane 0 0.0014288698 -0.0014288698 1,5-dimethylcyclooctadiene 0 0.0014288698 -0.0014288698 1,5-Hexadiene 0 0.0014288698 -0.0014288698 1,6-Dibromohexane 0 0.0014288698 -0.0014288698 1,8-Cineole 0 0.0014288698 -0.0014288698 1-Bromo-1,1,2,2,3,3,4,4,5,5,0.059999999 0.03818934 0.021810658 1-Bromo-2,2-difluoropropane 0 0.0014288698 -0.0014288698 1-Bromo-4-chlorobutane 0 0.0014288698 -0.0014288698 1-Bromoheptafluoropropane 0 0.0014288698 -0.0014288698 1-Bromohexane 0 0.0014288698 -0.0014288698 1-Bromononafluorobutane 0 0.0014288698 -0.0014288698 1-Bromooctane 0 0.0014288698 -0.0014288698 1-Bromopentane 0 0.0014288698 -0.0014288698 1-Butanethiol 0 0.0014288698 -0.0014288698 1-Chloro-2,2-difluoropropane0 0.0014288698 -0.0014288698 1-chlorobutane 0 0.0014288698 -0.0014288698 1-Chloroheptane 0 0.0014288698 -0.0014288698 1-Chlorooctane 0 0.0014288698 -0.0014288698 1-Chloropentane 0 0.0014288698 -0.0014288698 1-Ethyl-2-methylbenzene 0 0.0014288698 -0.0014288698 1-Ethylnaphthalene 0 0.0014288698 -0.0014288698 1-Fluoro-1,1-dichloroethane 0.0099999998 0.0014288698 0.0085711302 1-Fluoro-1,1-dichloropropane0.0099999998 0.0014288698 0.0085711302 1-Fluoro-2-bromomethane 0.090000004 0.090000004 -6.9388939E-17 1H-tetrazole 0.63 0.64097244 -0.010972459 1-Iodohexane 0 0.0014288698 -0.0014288698 1-Iodopropane 0 0.0014288698 -0.0014288698 1-Iodopropane 0 0.0014288698 -0.0014288698 1-Methoxynaphthalene 0 0.0014288698 -0.0014288698 1-Methylnaphthalene 0 0.0014288698 -0.0014288698 1-Nitrobutane 0 0.0014288698 -0.0014288698 1-Nitropropane 0 0.0014288698 -0.0014288698 1-octadecanol 0.37 0.39605165 -0.026051657 1-Propanethiol 0 0.0014288698 -0.0014288698 2,2,2-Trifluoroethanol 0.56999999 0.56999999 6.6613381E-16 2,2,3,3,3-Pentafluoropropan-0.62 0.66478848 -0.044788465 2,2,3,3,4,4,4-Heptafluorobut0.69 0.66478848 0.025211537 2,2,3,3,4,4,5,5,6,6,6-Undeca0.69 0.66478848 0.025211537 2,2,3,3,4,4,5,5,6,6,7,7,7-Tr0.64999998 0.66478848 -0.014788463 2,2,3,3,4,4,5,5-Octafluorope0.62 0.70154893 -0.081548937 2,2',3,3'-Tetrachlorobipheny0 0.0014288698 -0.0014288698 2,2,3,3-Tetrafluorobutane 0 0.0014288698 -0.0014288698 2,2,3,3-Tetrafluoropropan-1-0.76999998 0.70154893 0.068451062 2,2,3,4,4,4-Hexafluorobutan-0.70999998 0.68774825 0.022251723 2,2',3-Trichlorobiphenyl 0 0.0014288698 -0.0014288698 2,2,3-Trifluoro-3-chlorobuta0 0.0014288698 -0.0014288698 2,2-Difluorobutane 0 0.0014288698 -0.0014288698 2,2-Difluoropropane 0 0.0014288698 -0.0014288698 2,2-Dimethylbutanoic acid 0.60000002 0.58234048 0.0176595 2,2-Dimethylpentan-3-ol 0.31 0.31 -5.5511151E-17 2,3,4,5,6-Pentafluorotoluene0 0.0014288698 -0.0014288698 2,3,4-Trichlorobut-1-ene 0 0.0014288698 -0.0014288698 2,3,6-trichlorobiphenyl 0 0.0014288698 -0.0014288698 2,3-Dichlorooctafluorobutane0 0.0014288698 -0.0014288698 2,3-Dihydro-1H-indene 0 0.0014288698 -0.0014288698 2,4-Dichlorobiphenyl 0 0.0014288698 -0.0014288698 2,4-dichlorophenoxyacetic ac0.76999998 0.76999998 1.110223E-16 2,4-Difluoronitrobenzene 0 0.0014288698 -0.0014288698 2,4-Dimethylaniline 0.2 0.215 -0.015 2,4-Dimethylpyridine 0 0.0014288698 -0.0014288698 2,4-Dinitrophenoxide- 0 0.037990101 -0.037990101 2,5-Dihydroxybenzoic acid 1.14 1.1629081 -0.022908118 2,5-Dinitrophenoxide- 0 0.037990101 -0.037990101 2,5-hexanedione 0.059999999 0.026202675 0.033797324 2,6-Dichlorophenol 0.38 0.38 2.1149749E-14 2,6-Dimethylheptan-4-one 0 0.0014288698 -0.0014288698 2,6-Dimethylpyridine 0 0.0014288698 -0.0014288698 2-amino-2-methylpropan-1-ol 0.51999998 0.51999998 6.6613381E-16 2-aminophenol 0.61000001 0.61000001 6.5503158E-15 2-aminopyridine 0.37 0.30046818 0.069531836 2-aminothiazole 0.40000001 0.40000001 2.2759572E-15 2-Bromo-1,2-dodecandiol 0.72000003 0.72000003 8.8817842E-16 2-Bromobutane 0 0.0014288698 -0.0014288698 2-Bromoheptafluoropropane 0 0.0014288698 -0.0014288698 2-Bromopropane 0 0.0014288698 -0.0014288698 2-Butoxyethanol 0.30000001 0.30482715 -0.0048271613 2-Chloroaniline 0.25 0.25 4.57967E-15 2-Chlorobenzylchloride 0 0.0014288698 -0.0014288698 2-Chlorobiphenyl 0 0.0014288698 -0.0014288698 2-chlorobutane 0 0.0014288698 -0.0014288698 2-Chloroethanol 0.47 0.47 1.110223E-15 2-Chloroheptafluoropropane 0 0.0014288698 -0.0014288698 2-Chlorophenol 0.31999999 0.29824907 0.021750925 2-Chlorotoluene 0 0.0014288698 -0.0014288698 2-Dimethylaminoethanol 0.51999998 0.51999998 -1.8873791E-15 2-Ethoxyethanol 0.30000001 0.31474951 -0.014749507 2-Ethoxyethyl acetate 0 -0.014889802 0.014889802 2-Ethylbutyraldehde 0 0.0014288698 -0.0014288698 2-Ethylhexan-1-ol 0.37 0.35229471 0.017705297 2-Ethylnaphthalene 0 0.0014288698 -0.0014288698 2-Ethylphenol 0.51999998 0.34409064 0.17590934 2-Fluoropropane 0 0.0014288698 -0.0014288698 2-Hydroxybenzamide 0.61000001 0.61000001 5.7731597E-15 2-Iodobenzoic acid 0.74000001 0.72690201 0.013098016 2-Iodophenol 0.40000001 0.33901638 0.060983609 2-iodopropane 0 0.0014288698 -0.0014288698 2-Isopropyl-5-methylphenol a0.44 0.34409064 0.09590935 2-Methoxyethanol 0.30000001 0.32943052 -0.029430509 2-Methoxyethyl acetate 0 -0.00020880146 0.00020880146 2-Methoxyphenol 0.22 0.34409064 -0.12409065 2-methoxypyrazine 0 0.0014288698 -0.0014288698 2-Methyl-2-bromopropane 0.1 0.1 -9.7144515E-17 2-Methylaniline 0.23 0.215 0.015 2-Methylbut-2-ene 0 0.0014288698 -0.0014288698 2-Methylbutan-1-ol 0.37 0.37 3.8857806E-16 2-Methylbutan-2-ol 0.31 0.31 4.4408921E-16 2-methylbutanoic acid 0.61000001 0.58721936 0.022780666 2-Methylimidazole 0.41999999 0.41296351 0.0070365043 2-Methylindole 0.44 0.44 3.2751579E-15 2-Methyloleate 0 0.0014288698 -0.0014288698 2-Methylpentan-1-ol 0.37 0.37 3.8857806E-16 2-Methylpentane 0 0.0014288698 -0.0014288698 2-MethylPiperazine 0.30000001 0.26432297 0.035677049 2-Methylpropan-1-ol 0.37 0.37 3.8857806E-16 2-Methylpropan-2-ol 0.31 0.31 3.8857806E-16 2-Methylpyridine 0 0.0014288698 -0.0014288698 2-Nitroaniline 0.30000001 0.26967499 0.030325027 2-Nitro-p-phenylenediamine 0.34999999 0.38032502 -0.030325027 2-Nitropropane 0 0.0014288698 -0.0014288698 2-Nitrotoluene 0 0.0014288698 -0.0014288698 2-Nitrotoluene 0 0.031789839 -0.031789839 2-Propylpyridine 0 0.0014288698 -0.0014288698 2-Vinylpyridine 0 0.0014288698 -0.0014288698 3,3,4,4,5,5,5-Heptafluoropen0.58999997 0.58999997 7.7715612E-16 3,3,4,4,5,5,6,6,7,7,8,8,8-Tr0.51999998 0.51999998 5.7731597E-15 3,3',4,4'-Tetrachlorobipheny0 0.0014288698 -0.0014288698 3,3-Dimethylbutan-2-one 0 0.0014288698 -0.0014288698 3,3-Dimethylpentane 0 0.0014288698 -0.0014288698 3,4-Dichlorobiphenyl 0 0.0014288698 -0.0014288698 3,5-Dinitrobenzamide 0.2 0.2 3.8857806E-16 3-aminophenol 0.74000001 0.68324363 0.05675637 3-aminopropyltriethoxysilane0.12 0.1494583 -0.029458307 3-aminopyridine 0.34999999 0.40202898 -0.052028973 3-Bromo-1,2-dodecandiol 0.81 0.81 3.1086245E-15 3-Chloroaniline 0.30000001 0.266312 0.033687986 3-ChloroBenzoate- 0 0.0014288698 -0.0014288698 3-Chlorobenzoic acid 0.63 0.62930328 0.00069671776 3-Chlorobenzylchloride 0 0.0014288698 -0.0014288698 3-Chlorobiphenyl 0 0.0014288698 -0.0014288698 3-Chloropropan-1,2-diol 0.64999998 0.64999998 7.7715612E-16 3-Chloropropionitrile 0.02 0.0014288698 0.018571131 3-Cyclohexene-1-carboxaldehy0 0.0014288698 -0.0014288698 3-decanone 0 0.0014288698 -0.0014288698 3-Dimethylamino-1-propylamin0.16 0.1494583 0.010541693 3-Ethylphenol 0.55000001 0.57345742 -0.02345743 3-Ethyltoluene 0 0.0014288698 -0.0014288698 3-Hydroxy-1,2-dimethyl-1,4-d0.23 0.23021002 -0.00021001702 3-Iodophenol 0.69999999 0.69762295 0.0023770488 3-Methylaniline 0.23 0.266312 -0.036312014 3-Methylbutan-1-ol 0.37 0.32943052 0.040569492 3-Methylbutan-2-ol 0.33000001 0.33000001 3.3306691E-16 3-Methylbutanal 0 0.0014288698 -0.0014288698 3-Methylhexane 0 0.0014288698 -0.0014288698 3-Methylindole 0.44 0.45579627 -0.015796285 3-Methylisoquinoline 0 0.0014288698 -0.0014288698 3-Methylpentane 0 0.0014288698 -0.0014288698 3-Methylpyridine 0 0.0014288698 -0.0014288698 3-Nitrophenoxide- 0 -0.025326734 0.025326734 3-Phenylpropanoic acid 0.60000002 0.61323428 -0.013234253 4,4'-diaminodiphenylsulfone 0.60000002 0.58007956 0.019920466 4-aminophenol 0.64999998 0.68324363 -0.03324363 4-aminopropiophenone 0.31999999 0.266312 0.053687986 4-aminopyridine 0.43000001 0.40202898 0.027971027 4-BromoBenzoate- 0 0.0014288698 -0.0014288698 4-Bromobenzoic acid 0.63 0.62930328 0.00069671776 4-Bromophenetole 0 0.0014288698 -0.0014288698 4-ChloroBenzoate- 0 0.0014288698 -0.0014288698 4-Chlorobenzoic acid 0.63 0.62930328 0.00069671776 4-Chlorobenzylchloride 0 0.0014288698 -0.0014288698 4-Chlorobiphenyl 0 0.0014288698 -0.0014288698 4-Ethylaniline 0.23 0.266312 -0.036312014 4-ethylbenzoic acid 0.58999997 0.62930328 -0.03930328 4-Fluoroaniline 0.2 0.266312 -0.066312015 4-Fluorotoluene 0 0.0014288698 -0.0014288698 4-Iodoaniline 0.31 0.27673107 0.033268929 4-IodoBenzoate- 0 0.011847929 -0.011847929 4-Iodobenzoic acid 0.63 0.63972235 -0.0097223418 4-Iodobenzoic acid 0.63 0.63972235 -0.0097223418 4-Iodophenol 0.68000001 0.69762295 -0.017622951 4-methoxyanisic acid 0.62 0.62930328 -0.009303282 4-methylaminobenzoic acid 0.74000001 0.74858296 -0.0085829413 4-Methylbenzylamine 0.15000001 0.12070853 0.029291471 4-Methyl-N-butylbenzylamine 0.14 0.11806692 0.021933079 4-Methyl-N-ethylbenzylamine 0.14 0.11094417 0.029055826 4-Methyl-N-heptylbenzylamine0.14 0.11806692 0.021933079 4-Methyl-N-hexylbenzylamine 0.13 0.11806692 0.011933079 4-Methyl-N-methylbenzylamine0.14 0.155 -0.015 4-Methyl-N-pentylbenzylamine0.14 0.11806692 0.021933079 4-Methyl-N-propylbenzylamine0.14 0.11806692 0.021933079 4-Methylpentan-2-ol 0.33000001 0.33000001 3.8857806E-16 4-Methylpentan-2-one 0 0.013815773 -0.013815773 4-Methylstyrene 0 0.0014288698 -0.0014288698 4-Nitrophenoxide- 0 -0.025326734 0.025326734 4-Phenylbutanoic acid 0.61000001 0.61323428 -0.0032342528 4-tert-Butyltoluene 0 0.0014288698 -0.0014288698 4-tert-Pentylphenol 0.56 0.57345742 -0.013457431 4-Vinylpyridine 0 0.0014288698 -0.0014288698 5,7-Dichloro-8-hydroxyquinol0.039999999 0.061750926 -0.021750925 5,7-Diiodo-8-hydroxyquinolin0 -0.013098016 0.013098016 5-Bromo-1,2-dodecandiol 0.81 0.76499999 0.045000002 5-Chloro-7-Iodo-8-hydroxyqui0 0.074081622 -0.074081622 5-Chloro-8-hydroxyquinoline 0 0.065561056 -0.065561056 5-Ethyl-5-phenylbarbital 0.70999998 0.69666368 0.013336344 5-Methylheptan-3-one 0 0.0014288698 -0.0014288698 5-Methylhexan-2-one 0 0.013815773 -0.013815773 5-Methylindole 0.44 0.45579627 -0.015796285 5-Nitro-8-hydroxyquinoline 0.2 0.12887789 0.07112211 6-Bromo-1,2-dodecandiol 0.72000003 0.76499999 -0.045000002 7-Methylindole 0.44 0.45579627 -0.015796285 8-Hydroxyquinoline 0.059999999 0.065561056 -0.0055610551 9-fluorenone 0 0.0014288698 -0.0014288698 a,a-Dichlorotoluene 0.1 0.1 -9.7144515E-17 aacetylglycine 0.82999998 0.82446891 0.0055310796 Acenaphthene 0 0.0014288698 -0.0014288698 Acetaldehyde 0 0.0014288698 -0.0014288698 Acetaldoxime 0.34999999 0.34999999 3.3306691E-16 Acetamide 0.54000002 0.54000002 6.6613381E-16 acetaminophen 1.04 1.0329593 0.007040658 Acetanilide 0.47999999 0.46093079 0.019069219 Acetate- 0.61000001 0.61000001 7.7715612E-16 Acetic acid 0.62 0.62 7.7715612E-16 acetic anhydride 0.029999999 0.027515527 0.0024844725 acetoacetic acid 0.70999998 0.62562114 0.084378846 acetochlor 0 -0.013252131 0.013252131 Acetonitrile 0.07 0.07 2.7755576E-17 Acetophenone 0 0.0014288698 -0.0014288698 Acetoxime 0.37 0.37 3.3306691E-16 Acrolein 0 0.0014288698 -0.0014288698 Adalin 0.67000002 0.65732223 0.0126778 adenine 1.03 1.03 -2.3092639E-14 Allyl acetate 0 -0.00020880146 0.00020880146 Allyl alcohol 0.38 0.35229471 0.027705299 Allyl bromide 0 0.0014288698 -0.0014288698 Allyl chloride 0 0.0014288698 -0.0014288698 Allyl ether 0 -0.02793313 0.02793313 Allyl glycidyl ether 0 -0.02793313 0.02793313 Allyl iodide 0 0.0014288698 -0.0014288698 Allyl methacrylate 0 -0.013252131 0.013252131 Allylamine 0.16 0.16 -1.9428903E-16 alpha-Pinene 0 0.031789839 -0.031789839 alpha-Terpinene 0 0.0014288698 -0.0014288698 a-Methyl-4-isobutylphenylace0.58999997 0.61323428 -0.023234252 a-Methylstyrene 0 0.0014288698 -0.0014288698 aminopyrine 0 0.0014288698 -0.0014288698 amiodarone 0 -0.00017157206 0.00017157206 amitrole 0.94 0.94 9.2148511E-15 amlodipine 0.36000001 0.3870568 -0.02705681 ammonia 0.16 0.16 -1.9428903E-16 amobarbital 0.58999997 0.60738677 -0.017386785 amoxapine 0.16 0.19661611 -0.036616117 amphetamine 0.13 0.13 -2.220446E-16 ampicillin 0.81 0.81 -8.2156504E-15 amyl cinnamal 0 0.0014288698 -0.0014288698 androsterone 0.43000001 0.40374562 0.026254367 anethole 0 0.0014288698 -0.0014288698 Aniline 0.25999999 0.266312 -0.0063120136 anise alcohol 0.40000001 0.39500001 0.0049999999 Anthracene 0 0.0014288698 -0.0014288698 anthraquinone 0 0.0014288698 -0.0014288698 Antipyrine 0 0.0014288698 -0.0014288698 arabinose 1.05 1.0637691 -0.013769059 Argon 0 0.0014288698 -0.0014288698 aspirin 0.70999998 0.64234662 0.067653388 atrazine 0.17 0.16250038 0.0074996254 azithromycin 1.1900001 1.22 -0.029999999 Azobenzene 0 0.0014288698 -0.0014288698 barbituric acid 0.49000001 0.49101889 -0.0010188901 b-Chloroethyltosylate 0 1.2767565E-15 -1.2767565E-15 Benzaldehyde 0 0.0014288698 -0.0014288698 benzamide 0.49000001 0.45579627 0.034203716 Benzene 0 0.0014288698 -0.0014288698 Benzo(a)anthracene 0 0.0014288698 -0.0014288698 Benzo(a)pyrene 0 0.0014288698 -0.0014288698 Benzoate- 0 0.0014288698 -0.0014288698 Benzofuran 0 0.0014288698 -0.0014288698 Benzoic acid 0.58999997 0.62930328 -0.03930328 Benzonitrile 0 0.0014288698 -0.0014288698 Benzyl alcohol 0.38999999 0.39500001 -0.0049999999 Benzyl bromide 0 0.0014288698 -0.0014288698 Benzyl chloride 0 0.0014288698 -0.0014288698 Benzyl iodide 0 0.0014288698 -0.0014288698 Benzylamine 0.1 0.12070853 -0.020708529 beta-Phenyl ethanol 0.31 0.32943052 -0.019430509 beta-Pinene 0 0.0014288698 -0.0014288698 Biphenyl 0 0.0014288698 -0.0014288698 BPh4- 0 0.0014288698 -0.0014288698 Br- 0.70999998 0.70999998 8.8817842E-16 Bromine 0.23 0.23 -5.5511151E-17 Bromobenzene 0 0.0014288698 -0.0014288698 Bromoethane 0 0.0014288698 -0.0014288698 Bromopentafluoroethane 0 0.0014288698 -0.0014288698 Bu4N+ 0.62 0.62 6.6613381E-16 But-1-yne 0.12 0.11 0.0099999998 But-2-yne 0 0.0014288698 -0.0014288698 Butan-1-ol 0.37 0.32943052 0.040569492 Butan-2-ol 0.33000001 0.33000001 3.8857806E-16 Butanal 0 0.0014288698 -0.0014288698 Butane 0 0.0014288698 -0.0014288698 Butane-1-thiol 0 0.0014288698 -0.0014288698 Butanoic acid 0.61000001 0.61323428 -0.0032342528 Butanone 0 0.0014288698 -0.0014288698 Butyl acetate 0 -0.00020880146 0.00020880146 Butyl benzene 0 0.0014288698 -0.0014288698 Butylamine 0.16 0.1494583 0.010541693 Butyronitrile 0 0.0014288698 -0.0014288698 Caffeine 0.079999998 0.079999998 2.7755576E-17 Camphor 0 0.0014288698 -0.0014288698 Caproaldehde 0 0.0014288698 -0.0014288698 carbaryl 0.22 0.22 9.15934E-16 carbazole 0.40000001 0.37645486 0.023545135 carbon dioxide 0 0.0014288698 -0.0014288698 Carbon disulfide 0 0.0014288698 -0.0014288698 Carprofen 0.94999999 0.96224535 -0.012245329 Catechol 0.88 0.8987056 -0.018705603 CCl2FOCF2CClF2 0 0.0014288698 -0.0014288698 CClF2OCCl2CF3 0 0.0014288698 -0.0014288698 CClF2OCClFCF3 0 0.0014288698 -0.0014288698 CClF2OCClHCF3 0 0.0014288698 -0.0014288698 CClF2OCF2CCl2F 0 0.0014288698 -0.0014288698 CClF2OCF2CClF2 0 0.0014288698 -0.0014288698 CClF2OCF2CClFH 0 0.055 -0.055 CClF2OCFHCF3 0 0.024388682 -0.024388682 CClF2OCH2CF3 0 0.00030127596 -0.00030127596 Cellosolve acetate 0 -0.014889802 0.014889802 CF2HOCBrClCF3 0 0.0014288698 -0.0014288698 CF2HOCBrHCF3 0.1 0.094999999 0.0049999999 CF2HOCCl2CF3 0 0.0014288698 -0.0014288698 CF2HOCClFCF3 0 0.0014288698 -0.0014288698 CF2HOCF2CBrClF 0 0.0014288698 -0.0014288698 CF2HOCF2CClF2 0 0.0014288698 -0.0014288698 CF2HOCF2CF3 0 -1.1241008E-15 1.1241008E-15 CF2HOCF2CFCl2 0.0099999998 0.0014288698 0.0085711302 CF2HOCFHCF3 0 0.024388682 -0.024388682 CF2HOCH2CF3 0 0.00030127596 -0.00030127596 CF3CH2OCF2Cl 0.02 0.00030127596 0.019698724 CF3CH2OCF3 0 0.00030127596 -0.00030127596 CF3OCFHCF3 0 0.03818934 -0.03818934 CFH2OCF2CF2H 0.0099999998 0.03818934 -0.028189342 CFH2OCFHCF3 0 0.024388682 -0.024388682 CH2FOCF2CH(CF3)2 0.059999999 0.0014288698 0.05857113 CH3OCF2CBrFH 0.079999998 0.079999998 0 CH3OCF2CClFH 0.090000004 0.055 0.035 CH3OCF2CF(CF3)2 0 0.0014288698 -0.0014288698 CH3OCF2CF2CF2CF3 0 0.0014288698 -0.0014288698 CHF2OC(F)(CHF2)CF3 0.039999999 0.0014288698 0.03857113 CHF2OCClFCF3 0 0.0014288698 -0.0014288698 CHF2OCF2CClF2 0 0.0014288698 -0.0014288698 Chloral formamide 0.64999998 0.64999998 7.7715612E-16 Chloral hydrate 0.58999997 0.58999997 7.7715612E-16 Chloralose 0.74000001 0.74000001 3.9968029E-15 Chlorine 0.1 0.1 -4.1633363E-17 Chlorobenzene 0 0.0014288698 -0.0014288698 Chloroethane 0 0.0014288698 -0.0014288698 Chloropentafluoroethane 0 0.0014288698 -0.0014288698 Chloropicrin 0 0.0014288698 -0.0014288698 chloroquine 0.13 0.12812509 0.0018749064 chlorothalonil 0 0.0014288698 -0.0014288698 chlorothiazide 1.16 1.16 1.8207658E-14 chlorotoluron 0.47 0.47 9.9920072E-16 chlorpropamide 0.56999999 0.58708626 -0.01708623 chlorpropham 0.28999999 0.32943103 -0.039431028 chlorpyrifos 0 0.0014288698 -0.0014288698 chlorsulfuron 0.31 0.27322331 0.036776703 Chlorthal-dimethyl 0 0.0014288698 -0.0014288698 cholesterol 0.20999999 0.20999999 -1.6930901E-15 Chrysene 0 0.0014288698 -0.0014288698 cinnamaldehyde 0 0.0014288698 -0.0014288698 cinnamyl acetate 0 -0.00020880146 0.00020880146 cinnamyl alcohol 0.38 0.35229471 0.027705299 cinnoline 0 0.0014288698 -0.0014288698 ciprofloxacin 0.69999999 0.69999999 1.2212453E-15 cis-1,2-Dichloroethene 0.11 0.10666667 0.0033333334 cis-1,2-Dichlorohexafluorocy0 0.0014288698 -0.0014288698 cis-But-2-ene 0 0.0014288698 -0.0014288698 cis-Cyclooctene 0 0.0014288698 -0.0014288698 cis-Penta-1,3-diene 0 0.0014288698 -0.0014288698 citric acid 0 -1.0547119E-15 1.0547119E-15 citronellal 0 0.0014288698 -0.0014288698 Cl- 0.81999999 0.81999999 8.8817842E-16 clarithromycin 1 1.0154225 -0.015422451 ClO4- 0.75 0.75 6.6613381E-16 clomipramine 0 0.0014288698 -0.0014288698 clonazepam 0.33000001 0.38202977 -0.052029762 clonidine 0.40000001 0.38981092 0.010189076 CN- 0.31999999 0.31999999 3.8857806E-16 Codeine 0.33000001 0.29196605 0.038033951 cortisone 0.36000001 0.36000001 3.3306691E-16 coumaphos 0 3.594347E-15 -3.594347E-15 Coumarin 0 8.5348395E-16 -8.5348395E-16 Crotonaldehyde 0 0.0014288698 -0.0014288698 Crotyl alcohol 0.34999999 0.35229471 -0.002294702 Cs+ 1.02 1.02 -4.4408921E-16 Cumene 0 0.0014288698 -0.0014288698 Cyanamide 0.25999999 0.25999999 1.6653345E-16 cyclododecane 0 0.0014288698 -0.0014288698 cyclododecanol 0.27000001 0.31266272 -0.042662725 Cycloheptane 0 0.0014288698 -0.0014288698 Cyclohexane 0 0.0014288698 -0.0014288698 Cyclohexane carboxaldehyde 0 0.0014288698 -0.0014288698 Cyclohexanol 0.31999999 0.31266272 0.0073372759 Cyclohexanone 0 0.0014288698 -0.0014288698 Cyclohexylamine 0.19 0.19 -5.5511151E-17 Cyclooctane 0 0.0014288698 -0.0014288698 Cyclopentane 0 0.0014288698 -0.0014288698 Cyclopentanol 0.31999999 0.31266272 0.0073372759 Cyclopentanone 0 0.0014288698 -0.0014288698 Cyclopropane 0 0.0014288698 -0.0014288698 cymoxanil 0.50999999 0.50999999 -2.220446E-16 cypermethrin 0 0.0014288698 -0.0014288698 cytosine 0.60000002 0.55188411 0.048115894 d-3-Carene 0 0.0014288698 -0.0014288698 daunorubicin 0.25999999 0.25999999 -1.3322676E-14 DDT 0 0.0014288698 -0.0014288698 Deca-1,9-diene 0 0.0014288698 -0.0014288698 Decachlorobiphenyl 0 0.0014288698 -0.0014288698 decalin 0 0.0014288698 -0.0014288698 decan-1,10-diol 0.75 0.72405332 0.025946705 Decan-1-ol 0.37 0.35798243 0.012017571 decanal 0 0.0014288698 -0.0014288698 Decyl acetate 0 -0.00020880146 0.00020880146 Decyl acetate 0 -0.00020880146 0.00020880146 Decylbenzene 0 0.0014288698 -0.0014288698 Delavirdine 0.88999999 0.89093745 -0.00093745318 delta-3-Carene 0 0.0014288698 -0.0014288698 Desflurane 0.050000001 0.024388682 0.025611317 desipramine 0.0099999998 0.025 -0.015 desmetryn 0.28 0.28 -4.2743586E-15 dextromethorphan 0 0.0014288698 -0.0014288698 diallate 0 0.0014288698 -0.0014288698 Diallylamine 0.079999998 0.11806692 -0.03806692 Diallylbarbital 0.50999999 0.5086481 0.0013519122 diazepam 0 0.0014288698 -0.0014288698 Dibenzofuran 0 0.0014288698 -0.0014288698 Dibromodifluoromethane 0 0.0014288698 -0.0014288698 Dibromomethane 0.11 0.11 -1.3877788E-16 Dibutyl ether 0 -0.02793313 0.02793313 Dibutylamine 0.079999998 0.11806692 -0.03806692 Dichlorodifluoromethane 0 0.075000003 -0.075000003 Dichloromethane 0.1 0.1 -4.1633363E-17 Dichlorotoluenes (3,4) 0 0.0014288698 -0.0014288698 Diethyl tartrate 0.30000001 0.27657154 0.023428451 Diethylamine 0.079999998 0.10382143 -0.023821425 Diethylaminoproprionitrile 0 0.0014288698 -0.0014288698 Diethylether 0 0.0014288698 -0.0014288698 Diethylsulfide 0 0.0014288698 -0.0014288698 Difluorochloromethane 0.2 0.2 -1.9428903E-16 Difluorodibromomethane 0 0.0014288698 -0.0014288698 Difluoromethane 0.059999999 0.059999999 1.3877788E-17 Diiodomethane 0.050000001 0.050000001 0 Diisopropyl ether 0 -0.013252131 0.013252131 Diisopropylamine 0.07 0.11664055 -0.046640541 Dimethylamine 0.079999998 0.079999998 1.3877788E-17 Dimethylethylamine 0 0.0014288698 -0.0014288698 Dimethylisopropylamine 0 0.0014288698 -0.0014288698 Dimethylphthalate 0 0.0014288698 -0.0014288698 Dimethylsulfide 0 0.0014288698 -0.0014288698 Dimethylsulfoxide 0 0.0014288698 -0.0014288698 Di-n-propyl disulfide 0 0.0014288698 -0.0014288698 dipentyl ether 0 -0.02793313 0.02793313 Diphenyl ether 0 0.0014288698 -0.0014288698 Diphenylamine 0.30000001 0.30877012 -0.008770125 Dipropylamine 0.079999998 0.11806692 -0.03806692 Dodecan-1,12-diol 0.75 0.74308789 0.0069120908 Dodecan-1-ol 0.37 0.36749974 0.002500264 Dodecyl acetate 0 -0.00020880146 0.00020880146 dopamine 1.04 1.046735 -0.0067350403 Enflurane 0.07 0.055 0.015 erythromycin 1.25 1.22 0.029999999 estradiol 0.86000001 0.85216928 0.0078307418 Et4N+ 0.58999997 0.58999997 5.5511151E-16 Ethan-1,2-diol 0.57999998 0.57999998 6.6613381E-16 Ethane 0 0.0014288698 -0.0014288698 Ethanol 0.37 0.37 3.3306691E-16 Ethene 0 0.0014288698 -0.0014288698 ethirimol 0.34999999 0.34999999 5.0515148E-15 Ethyl 2-methylacetoacetate 0 0.0014288698 -0.0014288698 Ethyl acetate 0 0.014472199 -0.014472199 Ethyl acetoacetate 0 0.013815773 -0.013815773 Ethyl acrylate 0 0.0014288698 -0.0014288698 Ethyl benzene 0 0.0014288698 -0.0014288698 Ethyl butanoate 0 0.0014288698 -0.0014288698 Ethyl butyl ether 0 -0.013252131 0.013252131 Ethyl formate 0 0.0014288698 -0.0014288698 Ethyl isobutanoate 0 0.0014288698 -0.0014288698 Ethyl nitrate 0 0.0014288698 -0.0014288698 Ethyl pentanoate 0 0.0014288698 -0.0014288698 Ethyl propanoate 0 0.0014288698 -0.0014288698 Ethyl trimethylacetate 0 0.0014288698 -0.0014288698 Ethyl urethane 0.23999999 0.22695668 0.013043324 Ethylamine 0.16 0.16 -1.9428903E-16 Ethylbenzene 0 0.0014288698 -0.0014288698 Ethylene glycol 0.57999998 0.57999998 6.6613381E-16 Ethylidene norbornene 0 0.0014288698 -0.0014288698 Ethylthiol 0 0.0014288698 -0.0014288698 Ethyne 0.12 0.12 -2.3592239E-16 Eugenol 0.25999999 0.34409064 -0.08409065 F- 1.11 1.11 -1.110223E-15 Farnesol 0.38 0.35229471 0.027705299 Felbamate 0.74000001 0.74000001 1.110223E-15 Felodipine 0.13 0.15190475 -0.02190475 Fenchlorphos 0 0.0014288698 -0.0014288698 Fenoterol 1.88 1.8589319 0.021068122 Fentanyl 0 0.0014288698 -0.0014288698 Fluconazole 0.31 0.31 7.2164497E-16 Fluoranthene 0 0.0014288698 -0.0014288698 Fluorene 0 0.0014288698 -0.0014288698 Fluorobenzene 0 0.0014288698 -0.0014288698 Fluorochlorobromomethane 0.11 0.11 -1.110223E-16 Fluorodichloromethane 0.15000001 0.075000003 0.075000003 Fluoroethane 0 0.0014288698 -0.0014288698 Fluoromethane 0 0.0014288698 -0.0014288698 fluoxetine 0.12 0.090000004 0.029999999 fluphenazine 0.18000001 0.18000001 -4.4408921E-16 flurazepam 0 0.0014288698 -0.0014288698 Flurbiprofen 0.62 0.58721936 0.032780666 flusilazole 0 0.0014288698 -0.0014288698 Formaldehyde 0 0.0014288698 -0.0014288698 Formic acid 0.75999999 0.75999999 6.6613381E-16 fructose 1.5 1.5 0 Fumaric acid 0.87 0.87 -2.6423308E-14 Furalaxyl 0 0.0014288698 -0.0014288698 Furfural 0 0.0014288698 -0.0014288698 Furfuryl alcohol 0.5 0.5127877 -0.012787702 galactose 1.3 1.2143685 0.085631497 Galantamine 0.30000001 0.3023144 -0.0023143867 Galaxolide 0 0.0014288698 -0.0014288698 Gallic acid 1.62 1.6072797 0.012720321 gamma-Terpinene 0 0.0014288698 -0.0014288698 Ganciclovir 1.08 1.1281159 -0.048115894 Gardenol 0 0.014472199 -0.014472199 g-Butyrolactone 0 0.0014288698 -0.0014288698 Gemfibrozil 0.55000001 0.5676595 -0.0176595 Genistein 1.39 1.39 2.4868996E-14 Geraniol 0.34999999 0.35229471 -0.002294702 Geranyl acetate 0 -0.00020880146 0.00020880146 Geranyl acetone 0 0.013815773 -0.013815773 glucose 1.14 1.2143685 -0.074368507 glycine 4.3299999 4.3299999 6.2172489E-15 guanine 0.97000003 0.97000003 5.9952043E-15 Halothane 0.13 0.13 -1.6653345E-16 Helium 0 0.0014288698 -0.0014288698 Heptan-1-ol 0.37 0.34370646 0.026293531 Heptan-2-ol 0.33000001 0.33000001 3.8857806E-16 Heptan-2-one 0 0.013815773 -0.013815773 Heptan-4-ol 0.33000001 0.33877838 -0.008778384 Heptan-4-one 0 0.0014288698 -0.0014288698 Heptanal 0 0.0014288698 -0.0014288698 Heptane 0 0.0014288698 -0.0014288698 Heptyl acetate 0 -0.00020880146 0.00020880146 Heptyl benzene 0 0.0014288698 -0.0014288698 Heptyl methacrylate 0 -0.013252131 0.013252131 Heptylamine 0.16 0.1494583 0.010541693 hex-1-ene 0 0.0014288698 -0.0014288698 Hex-1-yne 0.1 0.11 -0.0099999998 Hex-3-yne 0 0.0014288698 -0.0014288698 Hexa-1,5-diene 0 0.0014288698 -0.0014288698 Hexachlorobenzene 0 0.0014288698 -0.0014288698 Hexachlorobutadiene 0 0.0014288698 -0.0014288698 Hexafluorobenzene 0 0.0014288698 -0.0014288698 Hexafluoropropan-2-ol 0.76999998 0.76999998 9.9920072E-16 hexamethylene diisocyanate 0 0.0014288698 -0.0014288698 Hexan-1-ol 0.37 0.3389478 0.031052185 Hexan-2-ol 0.33000001 0.33000001 3.8857806E-16 Hexan-2-one 0 0.013815773 -0.013815773 Hexan-3-ol 0.33000001 0.33351135 -0.0035113536 Hexan-3-one 0 0.0014288698 -0.0014288698 Hexanal 0 0.0014288698 -0.0014288698 Hexane 0 0.0014288698 -0.0014288698 Hexane-1-thiol 0 0.0014288698 -0.0014288698 Hexanenitrile 0 0.0014288698 -0.0014288698 Hexanoic acid 0.62 0.61323428 0.0067657474 Hexyl acetate 0 -0.00020880146 0.00020880146 Hexyl benzene 0 0.0014288698 -0.0014288698 Hexyl isocyanate 0 0.0014288698 -0.0014288698 Hexylamine 0.16 0.1494583 0.010541693 Hydroquinone 1.0599999 1.1169605 -0.056960505 hydroxyacetone 0.28999999 0.28999999 2.220446E-16 Hydroxyzine 0.1 0.1 5.6205041E-15 I- 0.61000001 0.61000001 6.6613381E-16 Ibuprofen 0.56 0.58721936 -0.027219335 Imidacloprid 0 2.0643209E-15 -2.0643209E-15 Imidazole 0.41600001 0.41299999 0.003 Imipramine 0 0.0014288698 -0.0014288698 Indene 0 0.0014288698 -0.0014288698 Indigo 0.30000001 0.31609741 -0.016097406 Indinavir 1.12 1.12 -3.1086245E-15 Indole 0.44 0.45579627 -0.015796285 Indole-3-acetic acid 0.88 0.88682288 -0.0068228678 Indoline 0.13 0.13 3.8857806E-16 Indomethacin 0.57999998 0.58751029 -0.0075102765 Indoprofen 0.56999999 0.58721936 -0.017219333 Iodine 0.28 0.28 3.3306691E-16 Iodoacetic acid 0.77999997 0.77999997 6.6613381E-16 Iodoethane 0 0.0014288698 -0.0014288698 Iodoethane 0 0.0014288698 -0.0014288698 Iodomethane 0 0.0014288698 -0.0014288698 iso-Butanol 0.37 0.37 3.8857806E-16 Isobutyl acetate 0 -0.00020880146 0.00020880146 Isobutyl formate 0 0.0014288698 -0.0014288698 Isobutylamine 0.16 0.16 -1.9428903E-16 Isobutylbenzene 0 0.0014288698 -0.0014288698 Isobutyraldehyde 0 0.0014288698 -0.0014288698 Isobutyronitrile 0 0.0014288698 -0.0014288698 iso-Myristyl alcohol 0.37 0.37225839 -0.0022583895 Isopentyl acetate 0 -0.00020880146 0.00020880146 isopentyl nitrite 0 -0.013252131 0.013252131 Isophorone 0 0.0014288698 -0.0014288698 Isopropyl acetate 0 0.014472199 -0.014472199 iso-Propyl iso-stearate 0 0.0014288698 -0.0014288698 Isopropyl-4-methylbenzene 0 0.0014288698 -0.0014288698 Isopropylamine 0.16 0.11664055 0.043359458 Isopropylbenzene 0 0.0014288698 -0.0014288698 iso-Stearic acid 0.60000002 0.61323428 -0.013234253 iso-Stearyl alcohol 0.37 0.39129299 -0.021293003 K+ 1.16 1.16 -1.3322676E-15 ketoconazole 0 -0.0058597191 0.0058597191 Ketoprofen 0.55000001 0.58721936 -0.037219334 Krypton 0 0.0014288698 -0.0014288698 Lamivudine 0.44 0.46141595 -0.021415943 Lamotrigine 0.34999999 0.34999999 9.9364961E-15 Lansoprazole 0.50999999 0.50999999 -8.8817842E-16 Li+ 1.74 1.74 -1.3322676E-15 lidocaine 0.07 0.071874909 -0.0018749064 limonene 0 0.0014288698 -0.0014288698 Linalool 0.2 0.2 -2.4980018E-16 lindane 0 0.0014288698 -0.0014288698 linoleic acid 0.56999999 0.61323428 -0.043234251 linuron 0.33000001 0.32943103 0.00056897377 lovastatin 0.31 0.31266272 -0.0026627243 malathion 0 0.0014288698 -0.0014288698 malic acid 1.1 1.1 1.9984014E-15 m-Cresol 0.56999999 0.57345742 -0.0034574303 MDMA 0.079999998 0.090000004 -0.0099999998 Me4N+ 0.82999998 0.85000002 -0.02 melatonin 0.83999997 0.84450507 -0.0045050848 Menthol 0.23 0.23 -1.2767565E-15 Mesityl oxide 0 0.0014288698 -0.0014288698 metalaxyl 0 0.0014288698 -0.0014288698 metformin 0.56999999 0.56999999 5.5511151E-16 methacrylic acid 0.62 0.62 7.7715612E-16 methadone 0 0.0014288698 -0.0014288698 methamphetamine 0.1 0.090000004 0.0099999998 Methane 0 0.0014288698 -0.0014288698 methanesulfonic acid 0.31 0.31 2.220446E-16 Methanol 0.43000001 0.43000001 3.3306691E-16 methicillin 0.73000002 0.73000002 -8.2156504E-15 methotrexate 1.77 1.77 6.17284E-14 methoxychlor 0 0.0014288698 -0.0014288698 Methoxyethyl acrylate 0 -0.013252131 0.013252131 Methoxyflurane 0.07 0.07 0 Methyl acetate 0 0.0014288698 -0.0014288698 Methyl benzoate 0 0.0014288698 -0.0014288698 Methyl cinnamate 0 0.0014288698 -0.0014288698 Methyl crotonate 0 0.0014288698 -0.0014288698 Methyl cyanoacetate 0 0.0014288698 -0.0014288698 Methyl dodecanoate 0 0.0014288698 -0.0014288698 Methyl formate 0 0.0014288698 -0.0014288698 Methyl hexafluoroisopropyl e0 0.0014288698 -0.0014288698 Methyl isocyanate 0 0.0014288698 -0.0014288698 Methyl isothiocyanate 0 0.0014288698 -0.0014288698 Methyl methacrylate 0 0.0014288698 -0.0014288698 Methyl propanoate 0 0.0014288698 -0.0014288698 Methyl tert-butylether 0 0.0014288698 -0.0014288698 Methyl trimethylacetate 0 0.0014288698 -0.0014288698 Methyl-9,12-octadecadienoate0 0.0014288698 -0.0014288698 Methylacetyl urea 0.44 0.44 2.220446E-16 Methylamine 0.16 0.16 -1.9428903E-16 Methylcyclohexane 0 0.0014288698 -0.0014288698 Methylcyclopentane 0 0.0014288698 -0.0014288698 Methylisobutylketone 0 0.013815773 -0.013815773 Methylphenylether 0 0.0014288698 -0.0014288698 Methylurethane 0.23999999 0.31999999 -0.079999998 Methylvinylketone 0 0.0014288698 -0.0014288698 metolachlor 0 0.0014288698 -0.0014288698 mevinphos 0 0.0014288698 -0.0014288698 Morphine 0.49000001 0.49000001 2.220446E-15 m-Phenylenediamine 0.23 0.22272898 0.0072710211 m-Xylene 0 0.0014288698 -0.0014288698 N,N-Diethyl-3-methylbenzamid0 0.0014288698 -0.0014288698 N,N-Diethylaniline 0 0.0014288698 -0.0014288698 N,N-Dimethylacetamide 0 0.0014288698 -0.0014288698 N,N-Dimethylaniline 0 0.0014288698 -0.0014288698 N3- 0.61000001 0.57999998 0.029999999 Na+ 1.24 1.24 -1.3322676E-15 Naphthalene 0 0.0014288698 -0.0014288698 Naproxen 0.60000002 0.58721936 0.012780666 n-Butyl acetate 0 -0.00020880146 0.00020880146 n-Butyl pentanoate 0 -0.013252131 0.013252131 n-Eicosane 0 0.0014288698 -0.0014288698 Neon 0 0.0014288698 -0.0014288698 N-Ethylimidazole 0 0.0014288698 -0.0014288698 N-EthylTriazole 0 0.0014288698 -0.0014288698 N-Ethylurethane 0.23999999 0.22695668 0.013043324 NH4+ 0.87 0.85000002 0.02 Nicotine 0 0.0014288698 -0.0014288698 Nicotinic acid 0.86000001 0.86000001 1.6653345E-15 Nifedipine 0.23 0.22514191 0.0048580919 Nifuroxime 0.47999999 0.47999999 1.6653345E-15 Nimetazepam 0 0.0014288698 -0.0014288698 Nimodipine 0.23 0.20294319 0.02705681 N-Isobutylurethane 0.23999999 0.23407942 0.0059205755 N-Isopentylurethane 0.23999999 0.23407942 0.0059205755 Nitrobenzene 0 0.0014288698 -0.0014288698 Nitroethane 0.02 0.0014288698 0.018571131 Nitrofurantoin 0.23999999 0.22732221 0.0126778 Nitrofurazone 0.40000001 0.41267779 -0.0126778 nitrogen 0 0.0014288698 -0.0014288698 Nitroglycerin 0 0.0014288698 -0.0014288698 Nitromethane 0.059999999 0.059999999 1.3877788E-17 Nitrous oxide 0 0.0014288698 -0.0014288698 Nizatidine 0.43000001 0.43000001 2.0428104E-14 N-Methylaniline 0.17 0.17 -3.3306691E-16 N-methylbenzamide 0.40000001 0.31999999 0.079999998 N-Methylimidazole 0 0.0014288698 -0.0014288698 N-Methylindole 0 0.0014288698 -0.0014288698 N-MethylPiperazine 0.19 0.19661611 -0.0066161188 N-Methylpyrrolidinone 0 0.0014288698 -0.0014288698 N-Nitrosopyrrolidine 0 0.0014288698 -0.0014288698 NO3- 0.36000001 0.36000001 2.7755576E-16 n-octadecane 0 0.0014288698 -0.0014288698 Nonan-1-ol 0.37 0.35322377 0.016776225 Nonan-2-one 0 0.013815773 -0.013815773 Nonan-5-one 0 0.0014288698 -0.0014288698 Nonane 0 0.0014288698 -0.0014288698 n-pentylnitrate 0 0.0014288698 -0.0014288698 N-Phenylurethane 0.36000001 0.32943103 0.030568974 n-Propyl acetate 0 -0.00020880146 0.00020880146 N-Propylurethane 0.23999999 0.23407942 0.0059205755 o-Cresol 0.51999998 0.51978999 0.00021001702 Oct-1-ene 0 0.0014288698 -0.0014288698 Oct-1-yne 0.090000004 0.11 -0.02 octadecanoic acid 0.62 0.61323428 0.0067657474 Octafluorocyclobutane 0 0.0014288698 -0.0014288698 Octafluoropropane 0 0.0014288698 -0.0014288698 Octan-1-ol 0.37 0.34846511 0.021534879 Octan-2-ol 0.33000001 0.33000001 3.8857806E-16 Octan-2-one 0 0.013815773 -0.013815773 Octan-4-one 0 0.0014288698 -0.0014288698 Octanal 0 0.0014288698 -0.0014288698 Octane 0 0.0014288698 -0.0014288698 Octanoic acid 0.62 0.61323428 0.0067657474 Octyl acetate 0 -0.00020880146 0.00020880146 Octyl amine 0.16 0.1494583 0.010541693 Octyl benzene 0 0.0014288698 -0.0014288698 Odansetron 0 0.0014288698 -0.0014288698 oleic acid 0.56999999 0.61323428 -0.043234251 oleyl alcohol 0.37 0.38177571 -0.011775697 o-Toluene isocyanate 0 0.0014288698 -0.0014288698 oxalic acid 0.75 0.75 6.6613381E-16 Oxazepam 0.2 0.2 2.3592239E-15 oxygen 0 0.0014288698 -0.0014288698 o-Xylene 0 0.0014288698 -0.0014288698 p-aminosalicylic acid 0.99000001 1.0370255 -0.047025479 Paraldehyde 0 0.0014288698 -0.0014288698 parathion 0.050000001 0.0014288698 0.048571128 p-Cresol 0.56999999 0.57345742 -0.0034574303 p-Cymene 0 0.0014288698 -0.0014288698 Pent-1-yne 0.13 0.11 0.02 Penta-1,4-diene 0 0.0014288698 -0.0014288698 Pentachlorobenzene 0 0.0014288698 -0.0014288698 pentaethylene glycol 0.57999998 0.56853604 0.011463935 Pentafluorobenzene 0 0.0014288698 -0.0014288698 Pentafluoroethane 0.11 0.11 -1.3877788E-16 Pentan-1-ol 0.37 0.33418915 0.035810839 Pentan-2-ol 0.33000001 0.33000001 3.8857806E-16 Pentan-2-one 0 0.013815773 -0.013815773 Pentan-3-ol 0.33000001 0.32824433 0.0017556768 Pentan-3-one 0 0.0014288698 -0.0014288698 Pentanal 0 0.0014288698 -0.0014288698 Pentanamide 0.55000001 0.49857154 0.051428452 Pentane 0 0.0014288698 -0.0014288698 Pentane-1-thiol 0 0.0014288698 -0.0014288698 Pentyl acetate 0 -0.00020880146 0.00020880146 Pentylamine 0.16 0.1494583 0.010541693 Pentylbenzene 0 0.0014288698 -0.0014288698 pentylbutanoate 0 -0.013252131 0.013252131 pentylenetetrazole 0 0.0014288698 -0.0014288698 permethrin 0 -0.013252131 0.013252131 Perylene 0 0.0014288698 -0.0014288698 p-Ethoxyacetanilide 0.47999999 0.47999999 -3.8857806E-16 p-Ethyltoluene 0 0.0014288698 -0.0014288698 Ph4As+ -0.0099999998 0.0014288698 -0.01142887 Ph4P+ -0.0099999998 0.0014288698 -0.01142887 phenacetin 0.47999999 0.47999999 -3.8857806E-16 Phenanthrene 0 0.0014288698 -0.0014288698 Phenetazine 0 0.0014288698 -0.0014288698 Phenol 0.60000002 0.57345742 0.02654257 Phenoxide- 0 -0.025326734 0.025326734 Phenyl isocyanate 0 0.0014288698 -0.0014288698 Phenylacetic acid 0.66000003 0.61323428 0.046765748 Phenylthiourea 0.47999999 0.47999999 1.2212453E-15 Phenylurea 0.79000002 0.79000002 0 Phthalide 0 0.0014288698 -0.0014288698 Picrate- 0.36000001 0.36000001 3.2751579E-15 Pinacol 0.57999998 0.57999998 6.6613381E-16 Piperazine 0.30000001 0.31210527 -0.012105258 Piperidine 0.1 0.19661611 -0.096616119 Piperonal 0 0.0014288698 -0.0014288698 Pirprofen 0.60000002 0.58721936 0.012780666 p-Methoxyacetanilide 0.47999999 0.49915969 -0.019159691 p-methoxybenzaldehyde 0 0.0014288698 -0.0014288698 Pr4N+ 0.51999998 0.51999998 7.7715612E-16 progesterone 0 0.0075917095 -0.0075917095 promazine 0 0.0014288698 -0.0014288698 Propan-1-ol 0.37 0.37 2.7755576E-16 Propan-2-ol 0.33000001 0.33000001 2.7755576E-16 Propanal 0 0.0014288698 -0.0014288698 Propane 0 0.0014288698 -0.0014288698 Propane-1-thiol 0 0.0014288698 -0.0014288698 Propanoic acid 0.61000001 0.61000001 6.6613381E-16 Propanone 0.039999999 0.0014288698 0.03857113 propiconazole 0 -0.043218758 0.043218758 Propionitrile 0.02 0.0014288698 0.018571131 Propyl acetate 0 -0.00020880146 0.00020880146 Propyl ether 0 -0.02793313 0.02793313 Propyl formate 0 -0.013252131 0.013252131 Propylamine 0.16 0.16 -1.9428903E-16 Propylbenzene 0 0.0014288698 -0.0014288698 Propyne 0.13 0.13 -2.4980018E-16 prosulfuron 0.25 0.28677669 -0.036776703 p-Toluene isocyanate 0 0.0014288698 -0.0014288698 Pyrazine 0 0.0014288698 -0.0014288698 Pyrene 0 0.0014288698 -0.0014288698 Pyridazine 0 0.0014288698 -0.0014288698 Pyridine 0 0.0014288698 -0.0014288698 Pyridinecarboxaldehyde 0 0.0014288698 -0.0014288698 Pyrimidine 0 0.0014288698 -0.0014288698 Pyrrole 0.41 0.41299999 -0.003 pyrrolidine 0.324 0.19661611 0.12738389 Pyrrolidinone 0.60500002 0.60500002 1.4432899E-15 quinazoline 0 0.0014288698 -0.0014288698 quinine 0.37 0.37 4.4408921E-16 Quinoline 0 0.0014288698 -0.0014288698 quinoxaline 0 0.0014288698 -0.0014288698 Quinuclidine 0 0.0014288698 -0.0014288698 R-(-)-Butan-2-ol 0.33000001 0.33000001 3.8857806E-16 R-(-)-Heptan-2-ol 0.33000001 0.33000001 3.8857806E-16 R-(-)-Hexan-2-ol 0.33000001 0.33000001 3.8857806E-16 R-(-)-Pentan-2-ol 0.33000001 0.33000001 3.8857806E-16 racemic-1,2-Dichlorohexafluo0 0.0014288698 -0.0014288698 Rb+ 0.98000002 0.98000002 -8.8817842E-16 Reserpine 0.25 0.25 -5.5511151E-16 Resorcinol 1.09 1.1169605 -0.026960505 Resveratrol 1.65 1.6319381 0.018061904 riboflavin 1.3 1.3 -9.7699626E-15 Rifampin 2.2 2.2 3.2862602E-14 Risperidone 0 0.0014288698 -0.0014288698 Ritanserin 0 0.0014288698 -0.0014288698 Rivastigmine 0 0.0014288698 -0.0014288698 Rizatriptan 0.31 0.29867205 0.011327953 Rofecoxib 0 0.0014288698 -0.0014288698 Rolipram 0.38999999 0.38999999 -1.6098234E-15 Ropindole 0.43000001 0.38845617 0.041543841 Ropivacaine 0.34 0.32943103 0.010568974 S-(+)-Butan-2-ol 0.33000001 0.33000001 3.8857806E-16 S-(+)-Heptan-2-ol 0.33000001 0.33000001 3.8857806E-16 S-(+)-Hexan-2-ol 0.33000001 0.33000001 3.8857806E-16 S-(+)-Pentan-2-ol 0.33000001 0.33000001 3.8857806E-16 Saccharin 0.70999998 0.70999998 -7.7715612E-16 SCN- 0.55000001 0.57999998 -0.029999999 sec-Butyl acetate 0 0.014472199 -0.014472199 sec-Butylamine 0.16 0.16 -1.9428903E-16 sec-Butylbenzene 0 0.0014288698 -0.0014288698 serotonin 0.75999999 0.75999999 2.4535929E-14 Sevoflurane 0 0.0014288698 -0.0014288698 simazine 0.18000001 0.18749963 -0.0074996254 simvastatin 0.31999999 0.31266272 0.0073372759 Sparteine 0 0.0014288698 -0.0014288698 streptomycin 2.0999999 2.1154225 -0.015422451 Strychnine 0 0.0014288698 -0.0014288698 Styrene 0 0.0014288698 -0.0014288698 Succinamide 0.97000003 0.99571425 -0.025714226 sucrose 2.1900001 2.1772122 0.012787702 Sulfonal 0 0.0014288698 -0.0014288698 sulfotep 0 0.0014288698 -0.0014288698 sulfur dioxide 0.28 0.28 2.7755576E-16 sulindac 0.58999997 0.58999997 1.3211654E-14 sulpiride 0.56999999 0.56999999 -9.9920072E-16 sultopride 0.38999999 0.41275471 -0.022754701 sumatriptan 0.85000002 0.85000002 2.0206059E-14 Suprofen 0.60000002 0.58721936 0.012780666 tebuconazole 0.23999999 0.23999999 6.9388939E-16 tert-amyl methyl ether 0 0.0014288698 -0.0014288698 tert-Butyl acetate 0 0.014472199 -0.014472199 tert-Butyl alcohol 0.31 0.31 3.8857806E-16 tert-Butylamine 0.16 0.16 -1.9428903E-16 tert-Butylbenzene 0 0.0014288698 -0.0014288698 testosterone 0.31999999 0.3124083 0.0075917095 Tetrachloroethylene 0 0.0014288698 -0.0014288698 Tetrachloromethane 0 0.0014288698 -0.0014288698 tetracycline 1.35 1.3345776 0.015422451 tetraethylene glycol 0.56 0.58838075 -0.028380759 Tetrafluoromethane 0 0.0014288698 -0.0014288698 Tetrahydrofuran 0 0.0014288698 -0.0014288698 Tetrahydropyran 0 0.0014288698 -0.0014288698 thiabendazole 0.34999999 0.31609741 0.033902593 thiazole 0 0.0014288698 -0.0014288698 thiophene 0 0.0014288698 -0.0014288698 Thiophenol 0.090000004 0.090000004 -1.3877788E-17 thujane 0 0.0014288698 -0.0014288698 thymine 0.38 0.405 -0.025 Toluene 0 0.0014288698 -0.0014288698 Toluene-2,4-diisocyanate 0 0.0014288698 -0.0014288698 Toluene-2,6-diisocyanate 0 0.0014288698 -0.0014288698 trans,trans-Hexa-2,4-diene 0 0.0014288698 -0.0014288698 trans-1,2-Dichloroethene 0.090000004 0.090000004 -4.1633363E-17 trans-1,2-Dichlorohexafluoro0 0.0014288698 -0.0014288698 trans-But-2-ene 0 0.0014288698 -0.0014288698 trans-cinnamic acid 0.57999998 0.57999998 -2.220446E-14 trans-Penta-1,3-diene 0 0.0014288698 -0.0014288698 Triacetin 0 0.011196856 -0.011196856 triadimefon 0 -5.2874372E-15 5.2874372E-15 triadimenol 0.25999999 0.25999999 3.1641356E-15 Triazole 0.61000001 0.58805507 0.021944918 Tribromomethane 0.15000001 0.15000001 -1.9428903E-16 Trichloroethylene 0.079999998 0.079999998 2.7755576E-17 Trichloromethane 0.15000001 0.15000001 -1.9428903E-16 Triethanolamine 0.67000002 0.67000002 2.220446E-15 Triethyl citrate 0.44999999 0.44999999 7.2164497E-16 Triethyl phosphate 0 0.0014288698 -0.0014288698 Triethylamine 0 0.0014288698 -0.0014288698 triethylene glycol 0.54000002 0.60822546 -0.068225451 Triethylthiourea 0.13 0.13 -1.110223E-16 Trifluoromethane 0.11 0.11 -1.110223E-16 Triiodomethane 0.090000004 0.090000004 -1.3877788E-17 Trimethylamine 0 0.0014288698 -0.0014288698 Trional 0 0.0014288698 -0.0014288698 Undecan-1-ol 0.37 0.36274108 0.0072589177 Undecan-2-one 0 0.013815773 -0.013815773 uracil 0.43000001 0.405 0.025 Urea 0.82999998 0.82999998 6.6613381E-16 Valeronitrile 0 0.0014288698 -0.0014288698 Vanillic acid 0.94 0.84969079 0.090309188 Vanillin 0.33000001 0.34409064 -0.014090653 Venlafaxine 0.31999999 0.31999999 9.4368957E-16 Verapamil 0 0.0014288698 -0.0014288698 Viloxazine 0.16 0.18193512 -0.021935118 Vinclozolin 0 0.0014288698 -0.0014288698 Warfarin 0.28999999 0.28999999 4.052314E-15 Water 0.81999999 0.81999999 6.6613381E-16 xanthene 0 0.0014288698 -0.0014288698 Xenon 0 0.0014288698 -0.0014288698 Xylitol 0.54000002 0.55171424 -0.011714226 Zaleplon 0 0.0014288698 -0.0014288698 Zeranol 0.94999999 0.95261025 -0.0026102473 Zidovudine 0.47 0.47 1.9984014E-15 Zimeldine 0 0.0014288698 -0.0014288698 Ziprasidone 0.47999999 0.47999999 2.6645353E-15 Zolpidem 0 -1.1046719E-14 1.1046719E-14 Zopiclone 0 0.0014288698 -0.0014288698 ____________________________________________________________________ Molecular weight range used in building the models: 4.002602 - 822.881599999999 All atom types were considered... No included variables in the analysis. Probability cut-off: 0.05 Transformation Index: 1 Property Index: 1 Parms:-0.01 ; 4.33 ; 4.002602 ; 822.881599999999 ; 0 ; 0 Substituent Model: True ; Amalgamated CH3, OH, NH2, Halogen: True Analysis Complete at: 11:34:58 AM 6/9/2020 ;