MolName Class NumHeavy Dock35 D6Contact D6Continuous D6ContinuousVDW D6ContinuousES D6Grid D6GridVDW D6GridES D6GridInt D6Hawkins D6HawkinsVDW D6HawkinsES D6HawkinsGB D6HawkinsSA D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASP GASPNoSimplex GASPASP GASPS GASPDEClash GASPDeInt GChemscore GCSNoSimplex GCSDG GCSSHB GCSSMetal GCSSLipo GCSHRot GCSDeClash GCSDeInt GGoldscore GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSHBInt GGSSInt GPlp GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPSMetal GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSMetal OECSHB OEChemgauss3 OECCG3Steric OECCG3Clash OECCG3ProDesolv OECCG3LigDesolv OECCG3LigDesolvHB OECCG3ACC OECCG3Don OECCG3Metal OEChemgauss4 OECCG4Steric OECCG4Clash OECCG4ProDesolv OECCG4LigDesolv OECCG4LigDesolvHB OECCG4HB OEPLP OEPLPNonPolar OEPLPHB OEPLPMetal OEPLPSulphur OEShapegauss C00674342 0 36 -37.9600 -111.0000 -33.8587 -31.9346 -1.9241 -29.9180 -27.9825 -1.9356 40.9960 23.1687 -31.9407 -32.0268 93.4062 -6.2700 431.3894 -27.9825 482.7245 -23.3527 30.4300 239.5100 786.9500 33.9500 214.6500 632.2200 16.0600 24.8500 154.7300 0.0000 0.0000 0.0000 25.5600 25.5600 31.1500 -155.7600 0.2300 5.3700 10.7900 10.7900 -17.5700 0.5100 0.0000 128.4100 1.8100 1.4100 5.3700 -8.8400 -8.8400 0.3800 28.2100 0.0000 -48.0000 35.7100 35.7100 -43.4300 0.5100 0.0000 0.0000 3.2600 3.0000 -9.8713 2.7082 3.1712 -13.8315 0.0000 -1.9192 -31.5728 -67.6147 1.9735 26.2035 9.9910 -1.2110 -0.9152 0.0000 0.0000 -3.5687 -10.4725 0.2498 5.1907 2.7035 -0.2086 -1.0317 -43.4757 -38.2116 -5.2641 0.0000 0.0000 -391.6795 C00864059 0 31 -42.0600 -131.0000 -42.9525 -37.4707 -5.4818 -39.6769 -34.1887 -5.4882 18.7622 12.4772 -37.4820 -71.3377 126.7500 -5.4532 250.8479 -34.1887 305.6130 -20.5763 33.0800 242.5100 733.1400 30.4400 191.4200 628.8300 48.9800 51.0900 104.3100 0.0000 0.0000 0.0000 21.7300 21.7300 27.3600 -136.8000 0.8600 4.7700 11.6200 11.6200 -17.2500 0.0000 0.0000 146.0400 2.0800 0.8600 4.7700 9.5500 9.5500 0.6700 30.8900 0.0000 -33.5900 46.7400 46.7400 -52.4400 0.0000 0.0000 0.0000 1.7800 1.9700 -14.8034 4.6614 0.3909 -16.5157 0.0000 -3.3400 -51.8284 -76.3225 1.8874 13.7358 14.9974 -5.9321 -0.0010 -0.1933 0.0000 -6.4311 -11.8212 0.2389 2.7210 4.0582 -1.0217 -0.6063 -53.5394 -42.5993 -7.4683 0.0000 -3.4717 -419.4145 C00919368 0 36 -44.5400 -145.0000 -28.0293 -28.6780 0.6487 -19.7078 -20.3563 0.6486 62.4535 47.2119 -28.6748 10.0571 71.8750 -6.0454 464.1514 -20.3563 507.5977 -23.0900 24.0900 174.0900 722.6100 27.5600 147.6300 535.6700 14.2100 26.4500 186.1300 0.0000 0.0000 0.8000 6.9500 6.9500 23.6300 -118.1400 6.7800 9.9000 5.0700 5.0700 -21.7500 1.0900 0.0000 142.2600 1.5700 6.7800 9.9000 13.4300 13.4300 1.8600 30.4400 0.0000 -30.2800 21.5600 21.5600 -34.6700 1.1100 0.0000 0.0000 10.5800 2.9300 -3.8805 4.4089 6.0881 -14.3497 0.0000 -0.0278 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0.0000 0.0000 -378.1594 C02127207 0 27 -46.2500 -112.0000 -121.2361 -40.1526 -81.0835 -118.0583 -36.8904 -81.1678 26.7489 -62.3034 -40.1608 -3682.2808 3666.1875 -6.0495 173.7607 -36.8904 232.6047 -21.9536 15.9000 111.1900 699.3100 16.6500 104.9200 630.0800 9.0700 6.2800 69.2300 0.0000 0.0000 0.0000 28.5300 28.5300 29.9000 -149.5000 0.0000 1.3700 20.1500 20.1500 -21.5200 0.6800 0.0000 178.9600 2.8000 0.0000 1.3700 21.7100 21.7100 2.7100 33.9300 0.0000 -27.6700 55.9700 55.9700 -55.4500 1.1500 0.0000 0.0000 1.8100 0.5600 -20.3579 3.8868 0.0000 -18.6091 0.0000 -5.6356 -68.1047 -84.3588 1.1318 11.0726 10.0639 -2.9262 0.0000 -3.0880 0.0000 -10.0432 -13.0659 0.1433 2.1934 2.7233 -0.5040 -1.5332 -53.6540 -44.7435 -8.9105 0.0000 0.0000 -405.0852 C02321747 0 34 -33.8500 -144.0000 -82.7251 -30.5295 -52.1957 -76.8302 -24.6241 -52.2061 54.3606 -25.4031 -30.5272 -3163.5928 3174.9688 -6.2520 219.4256 -24.6241 267.5977 -23.5480 27.8800 215.7700 773.9500 30.4100 206.6300 679.4900 9.6700 9.1400 94.4700 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