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 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0.0000 10.8700 10.8700 21.6800 -108.4100 4.1800 6.6300 5.1700 5.1700 -15.9900 0.0000 0.0000 139.7800 2.2800 4.1800 6.6300 16.7100 16.7100 0.8000 34.2900 0.0000 -31.2300 23.9400 23.9400 -30.0700 0.0300 0.0000 0.0000 1.9400 2.1300 -4.6727 6.4387 5.0303 -15.4818 0.0000 -0.6599 -10.5000 -38.7609 3.1115 25.7497 7.7823 -7.6360 0.0000 -0.7466 0.0000 0.0724 -6.0035 0.3939 5.1008 2.1058 -1.3152 -0.2095 -35.2029 -24.5787 -8.1111 0.0000 -2.5131 -377.4290 C00946892 0 30 -45.4500 36.0000 -27.5672 -19.3516 -8.2155 -23.7874 -15.5513 -8.2360 13.9112 -5.6175 -19.3508 -152.5484 170.7197 -4.4381 -17.0508 -15.5513 14.5532 -16.0527 38.9300 250.4300 643.2600 44.3800 223.5700 503.7500 19.2500 26.8600 139.5100 0.0000 0.0000 0.0000 15.3400 15.3400 17.9800 -89.9000 0.9500 1.6900 9.7200 9.7200 -14.6200 0.8700 0.0000 96.1300 1.9600 3.2000 1.6900 11.2000 11.2000 1.3800 16.8100 0.0000 -13.3000 11.1500 11.1500 -14.8300 0.9000 0.0000 0.0000 2.9900 1.6900 -3.4915 2.7953 6.6702 -9.6431 0.0000 -3.3139 -12.2201 -29.0161 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C01810838 0 31 -40.5900 -21.0000 33.8124 37.8944 -4.0820 75.4403 79.5502 -4.1099 10.9488 56.9657 37.8896 -35.8495 60.5000 -5.5745 73.9699 79.5502 15.9084 -21.4886 26.3400 178.7700 678.6400 25.2400 108.2500 428.9700 27.7800 68.9100 248.0600 100.0000 1.6100 1.6100 12.0200 12.0200 21.8400 -109.1800 5.5800 4.2400 5.1800 5.1800 -15.0000 0.4000 0.0000 97.8100 1.2700 5.5800 4.2400 15.3000 15.3000 0.0000 16.4400 0.0000 -7.3000 13.3900 13.3900 -17.4800 0.4000 0.0000 0.0000 0.0000 2.6500 2.0293 6.6242 5.9135 -9.7896 0.0000 -0.7188 -20.7654 -40.5673 2.2882 12.2664 8.4787 -1.3428 -0.8734 -1.0153 0.0000 -1.9454 -6.2833 0.2897 2.4299 2.2943 -0.2313 -0.4448 -19.7454 -19.5652 -0.1801 0.0000 0.0000 -303.7113 C02201905 0 30 -34.4000 -99.0000 -32.3861 -25.8961 -6.4899 -30.2253 -23.6607 -6.5646 7.7379 -2.2075 -25.8961 26.5467 2.3120 -5.1702 -26.3959 -23.6607 16.7327 -19.4679 38.3100 274.5400 716.6300 28.9300 144.8900 500.7500 59.9500 129.0500 215.2800 100.0000 0.6000 0.6000 11.8900 11.8900 17.7400 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