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 C00060593 0 21 -35.1400 -91.0000 -25.9900 -22.0441 -3.9458 -21.7492 -17.7979 -3.9513 3322.2522 -17.9190 -22.0458 -19.9089 28.5083 -4.4726 -23.1141 -17.7979 10.7019 -16.0180 22.0500 111.6300 506.3000 22.8500 101.7500 445.2100 16.1700 9.8800 61.0900 0.0000 0.0000 0.0000 3.7100 3.7100 15.4600 -77.3200 0.2600 11.5000 4.6100 4.6100 -16.9900 0.8500 0.0000 95.9900 1.0000 0.8800 11.5000 -91.1400 -91.1400 0.5000 22.7800 0.0000 -122.9700 0.2700 0.2700 -31.2000 0.8600 0.0000 0.0000 29.7600 1.8800 -10.9384 1.0577 1.3800 -10.9033 0.0000 -2.4728 -26.6061 -56.4234 1.7211 26.8574 4.5268 -0.3749 -0.0354 -2.8776 0.0000 -2.8249 -8.7391 0.2179 5.3203 1.2249 -0.0646 -0.7842 -37.6416 -25.4900 -7.3746 0.0000 -4.7770 -307.9496 C00438097 0 21 -32.3500 -74.0000 10.2070 11.6234 -1.4164 35.5201 36.9333 -1.4132 15.6993 21.9557 11.6230 3.7607 11.3074 -4.7354 34.1166 36.9333 14.1015 -16.9182 27.8300 166.0800 596.8400 28.9700 160.1000 552.5600 13.5000 5.9800 44.2900 0.0000 0.0000 0.0000 14.8300 14.8300 15.9400 -79.7000 0.5100 0.5900 18.0500 18.0500 -19.1600 0.8400 0.0000 114.8000 1.0000 0.5100 0.5900 4.0100 4.0100 1.9500 18.5400 0.0000 -23.4300 30.2500 30.2500 -29.8600 0.9400 0.0000 0.0000 1.2300 0.5900 -15.7993 0.3724 0.1406 -13.4350 0.0000 -2.8772 -20.4133 -49.7514 1.6567 30.4402 8.4604 -8.2290 -2.3820 -0.6082 0.0000 -1.9814 -7.7057 0.2097 6.0300 2.2893 -1.4173 -1.3873 -32.0044 -22.6137 -5.7776 0.0000 -3.6131 -320.7415 C00659126 0 33 -38.7700 -81.0000 -30.5622 -28.2803 -2.2820 -22.2498 -19.9406 -2.3092 36.2182 -18.8696 -28.2821 -11.8074 27.4141 -6.1942 -36.5991 -19.9406 7.1765 -23.8349 21.7400 159.2200 732.2800 25.4900 141.0900 553.5000 10.1400 18.1300 178.7800 0.0000 0.0000 0.0000 21.0800 21.0800 25.7000 -128.5100 1.2300 3.3900 14.6600 14.6600 -20.6400 0.6800 0.0000 137.6100 1.2600 2.5900 3.3900 19.9100 19.9100 1.2800 31.7700 0.0000 -25.0600 35.6800 35.6800 -41.4200 1.0000 0.0000 0.0000 8.3600 0.1900 -12.2254 3.4424 2.7295 -15.0573 0.0000 -3.3400 -61.8076 -88.0052 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-6.7245 -56.1563 -39.6166 9.6028 -26.1425 11.0700 81.1700 732.9200 7.2700 37.6100 517.3500 20.2100 43.5600 215.5600 0.0000 0.0000 0.0000 13.1200 13.1200 21.2600 -106.3000 0.0000 8.1400 12.1500 12.1500 -20.2900 0.9900 0.0000 129.5200 1.4300 0.0000 8.1400 26.3200 26.3200 4.0700 28.9000 0.0000 -17.4900 39.7200 39.7200 -45.1800 1.0000 0.0000 0.0000 3.5800 2.4400 -14.1767 2.0789 0.4543 -13.3699 0.0000 -3.3400 -43.3959 -85.9188 1.0510 32.4332 10.5447 -0.8530 -0.0228 -0.6301 0.0000 -4.7832 -13.3075 0.1331 6.4248 2.8534 -0.1469 -0.7399 -41.1803 -34.2501 -6.9302 0.0000 0.0000 -424.1166 C00718108 0 39 -33.1600 -121.0000 -30.1584 -24.3084 -5.8500 -9.8259 -3.9476 -5.8783 49.8808 -8.8482 -24.3019 -61.7552 84.3921 -7.1832 -13.1675 -3.9476 18.1950 -27.4149 17.6000 140.0400 795.5700 16.7100 104.8700 627.6000 20.9400 35.1700 167.9800 0.0000 0.0000 0.0000 17.7200 17.7200 22.8500 -114.2700 1.6200 3.5200 15.5700 15.5700 -20.7100 0.7000 0.0000 155.4500 2.0700 1.6200 3.5200 -29.7100 -29.7100 1.0300 30.2800 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