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 C00051982 0 21 -38.7600 -118.0000 -24.5867 -22.7308 -1.8559 -16.9903 -15.1316 -1.8586 6.5220 -13.5222 -22.7306 -22.0800 36.0845 -4.7961 -22.9383 -15.1316 10.8462 -18.6529 11.4800 59.7400 520.1400 7.1900 28.3800 394.5500 24.9700 31.3600 125.5900 0.0000 0.0000 0.0000 27.8100 27.8100 31.1800 -155.9000 1.2400 2.1400 21.1800 21.1800 -24.5600 0.0000 0.0000 163.0600 0.0000 1.2400 2.1400 34.1500 34.1500 2.0300 24.7300 0.0000 -1.8800 48.1900 48.1900 -49.6900 0.0000 0.0000 0.0000 0.0000 0.7500 -15.1556 1.9900 1.0115 -17.9758 0.0000 -0.1813 -61.5133 -87.9369 2.0715 19.7966 5.4297 -0.8742 0.0000 0.0000 0.0000 -8.2164 -13.6201 0.2622 3.9216 1.4692 -0.1506 -0.0987 -47.6265 -46.9477 -0.6788 0.0000 0.0000 -383.4498 C00146532 0 24 -38.6700 -110.0000 -35.2104 -28.9378 -6.2726 -31.1208 -24.8395 -6.2813 9.7785 -22.2271 -28.9363 -32.5866 45.0469 -5.7510 -38.5850 -24.8395 7.7120 -21.4575 12.2800 74.6500 608.0200 15.9400 72.8300 456.8500 1.2100 1.8200 151.1800 0.0000 0.0000 0.0000 18.9000 18.9000 23.8200 -119.1000 4.1500 0.7700 18.2600 18.2600 -23.1800 0.5500 0.0000 135.7000 0.0000 4.1500 0.7700 17.7700 17.7700 2.0400 26.4700 0.0000 -20.6600 27.5000 27.5000 -26.2300 0.9400 0.0000 0.0000 0.0000 0.7700 -7.1464 5.9777 3.4716 -13.4579 0.0000 -3.1378 -50.1699 -73.8785 2.7849 15.1803 12.7426 -5.8148 -1.1841 -0.0003 0.0000 -6.7109 -11.4427 0.3526 3.0071 3.4481 -1.0015 -1.0745 -25.1623 -27.9339 2.7716 0.0000 0.0000 -356.6082 C00222737 0 24 -41.1400 -151.0000 -21.8643 -18.3827 -3.4816 -14.7904 -11.2703 -3.5201 16.8025 -11.4285 -18.3789 -19.9442 32.0225 -5.1279 -23.4478 -11.2703 6.3382 -18.5157 19.4000 113.1500 583.2600 19.0800 106.0800 556.0100 25.9600 7.0700 27.2500 0.0000 0.0000 0.0000 22.6900 22.6900 29.6400 -148.2200 1.1600 5.7900 16.5300 16.5300 -23.4800 0.6000 0.0000 162.1000 1.1600 1.1600 5.7900 48.3500 48.3500 3.4600 36.0600 0.0000 -4.6900 32.6300 32.6300 -54.2100 1.0000 0.0000 0.0000 21.6700 1.4600 -20.1552 0.5894 2.4324 -19.8369 0.0000 -3.3400 -56.9809 -79.5633 3.2938 19.6629 4.7570 -4.4302 -0.7010 0.0000 0.0000 -7.7830 -12.3232 0.4170 3.8951 1.2872 -0.7630 -0.2961 -50.8196 -45.1666 -5.6531 0.0000 0.0000 -368.8503 C00227615 0 25 -35.1900 -146.0000 -29.4603 -28.7252 -0.7350 -23.3466 -22.6010 -0.7456 8.0492 -16.4052 -28.7309 -9.1136 26.7153 -5.2761 -34.1550 -22.6010 7.9170 -19.4710 18.7900 110.4100 587.5100 19.3200 105.6300 546.7400 11.7400 4.7800 40.7600 0.0000 0.0000 0.0000 29.5800 29.5800 31.4700 -157.3600 0.0000 1.8900 28.6800 28.6800 -30.5800 0.2300 0.0000 208.0400 0.0000 0.0000 1.8900 43.0500 43.0500 1.0600 37.4800 0.0000 -9.5500 66.2300 66.2300 -66.9900 0.3900 0.0000 0.0000 0.0000 0.9600 -22.7415 0.0000 0.2802 -21.8561 0.0000 -1.1656 -90.9542 -104.4178 1.5658 11.3387 3.3227 -2.2764 -0.4872 0.0000 0.0000 -13.8793 -16.1728 0.1982 2.2461 0.8991 -0.3921 -0.6579 -60.5271 -57.0795 -3.4476 0.0000 0.0000 -407.9819 C00270129 0 24 -33.8300 -90.0000 -39.5386 -33.3852 -6.1534 -37.6459 -31.4169 -6.2290 19.6978 -21.2204 -33.3794 -33.3424 50.9717 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340282346638528859811704183484516925440.0000 C00818112 0 24 -31.9800 -116.0000 -19.2177 -19.4218 0.2041 -10.2149 -10.4339 0.2190 36.2022 -4.7039 -19.4252 -1.2089 21.4170 -5.4867 -21.1631 -10.4339 9.3420 -20.0712 7.9600 44.7000 561.8800 7.9800 44.7000 560.0000 0.0000 0.0000 1.8800 0.0000 0.0000 0.0000 23.3300 23.3300 28.5500 -142.7700 1.1000 4.1300 21.9300 21.9300 -27.1600 0.0000 0.0000 212.6400 1.2500 1.1000 4.1300 29.7600 29.7600 0.0000 32.8800 0.0000 -15.4500 54.7800 54.7800 -59.4900 0.0000 0.0000 0.0000 2.4600 1.1200 -21.3239 0.2655 1.3865 -22.9758 0.0000 0.0000 -74.5523 -101.3495 1.8884 16.5145 8.3981 -0.0039 0.0000 0.0000 0.0000 -9.9152 -15.6975 0.2391 3.2714 2.2725 -0.0007 0.0000 -57.4525 -53.9787 -3.4738 0.0000 0.0000 -390.2120 C01045288 0 21 -36.5400 -126.0000 -27.3290 -24.3144 -3.0147 -22.0809 -19.0526 -3.0283 19.2307 -19.0073 -24.3114 -15.4835 25.6519 -4.8642 -29.7504 -19.0526 7.8331 -18.5309 13.8700 72.7800 524.5300 15.7500 64.1400 407.3300 7.3700 8.6400 117.2000 0.0000 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