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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27.2400 27.2400 32.5000 -162.5100 0.3200 4.9400 18.2100 18.2100 -23.4700 0.9900 0.0000 147.4300 1.0000 0.3200 4.9400 22.1000 22.1000 2.0000 29.0500 0.0000 -19.8500 52.4900 52.4900 -54.7200 1.0000 0.0000 0.0000 1.8700 1.6900 -19.4037 2.4386 0.0048 -18.5071 0.0000 -3.3400 -61.1172 -80.8149 2.4632 10.4450 7.1437 -0.3461 -0.0050 -0.0030 0.0000 -8.3343 -12.5170 0.3118 2.0691 1.9330 -0.0596 -0.0717 -53.9344 -48.7899 -5.1444 0.0000 0.0000 -363.0862 C00390453 0 23 -32.3800 -142.0000 -35.0590 -35.5102 0.4512 -28.6303 -29.0987 0.4684 16.3216 -17.0234 -35.5124 3.8686 19.8174 -5.1970 -35.1474 -29.0987 13.1049 -19.1535 6.6900 36.1200 539.7000 5.1600 23.5100 455.6500 15.0100 12.6100 84.0500 0.0000 0.0000 0.0000 28.0900 28.0900 34.4400 -172.1900 3.9200 2.4300 19.9100 19.9100 -26.2600 0.0400 0.0000 203.6400 1.2400 3.9200 2.4300 45.5000 45.5000 0.3000 36.8100 0.0000 -5.4100 51.8400 51.8400 -50.2400 0.5700 0.0000 0.0000 0.0000 0.0500 -18.9424 0.9769 4.3369 -21.1070 0.0000 -3.1491 -63.8497 -92.3491 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0.0000 0.0000 82.0600 1.7100 0.4500 4.4700 -0.5800 -0.5800 0.0000 21.1700 0.0000 -29.6900 24.3100 24.3100 -26.5500 0.0000 0.0000 0.0000 0.0000 1.1300 -8.3190 0.0000 1.1800 -9.4276 0.0000 -0.0714 14.6345 -2.6049 1.4586 5.0200 10.9400 -0.0155 -0.0175 -0.1463 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 2.9603 -0.0027 -0.1430 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 -3.5655 0.0000 0.0000 340282346638528859811704183484516925440.0000 C00911275 0 25 -23.2200 -88.0000 -9.1828 -8.0500 -1.1327 -1.2110 -0.0701 -1.1409 51.0224 0.6091 -8.0536 -8.2413 21.4688 -4.5648 -11.3534 -0.0701 5.0994 -16.3828 27.8200 155.4800 558.8000 32.6500 136.2900 417.4900 13.5800 19.1800 141.3100 0.0000 0.0000 0.0000 10.5200 10.5200 18.2500 -91.2400 2.7300 5.0000 6.4100 6.4100 -14.1400 0.0000 0.0000 107.9100 1.5500 2.7300 5.0000 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