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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1.4100 10.9500 10.9500 20.6700 -103.3600 2.3500 7.3700 7.9000 7.9000 -18.1800 0.2300 1.0000 50.5200 0.0000 2.9200 7.3700 15.8400 15.8400 2.2800 16.2000 0.0000 -8.7200 11.1000 11.1000 -16.8600 0.8400 0.0000 1.0000 10.4000 1.9400 -7.9229 2.5884 4.1934 -5.6019 -6.0094 -3.0934 -18.9539 -58.2755 2.2978 27.1890 17.8109 -5.6381 -2.3233 -0.0146 0.0000 -0.5588 -9.0260 0.2909 5.3860 4.8195 -0.9711 -1.0581 -36.3888 -18.0415 -18.3473 0.0000 0.0000 -291.8633 C00489610 0 25 -45.3100 29.0000 -34.8764 -18.2814 -16.5949 -26.0110 -9.2425 -16.7685 23.7885 -6.5439 -18.2853 -118.8821 135.6641 -5.0406 104.1150 -9.2425 131.4121 -18.0547 24.1500 154.7400 640.7800 25.0800 128.2400 511.2500 20.4600 26.5000 129.5300 0.0000 0.0000 0.0000 16.7000 16.7000 21.7200 -108.6000 3.8900 1.1200 15.3300 15.3300 -20.3400 1.3900 1.0000 106.3300 3.2200 3.8900 1.1200 -2.3700 -2.3700 4.2400 20.6800 0.0000 -35.0500 34.9800 34.9800 -25.5700 1.8900 0.0000 1.0000 0.0000 1.1200 -14.0065 3.9217 4.2755 -11.0500 -5.9498 -5.2040 -20.5858 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13.8184 114.7120 -17.3740 14.4400 77.3500 535.6800 16.9200 74.1000 438.0900 3.3300 3.2500 97.5900 0.0000 0.0000 0.0000 15.8200 15.8200 21.1800 -105.8900 3.9700 1.3900 7.0600 7.0600 -12.4100 0.2300 0.0000 96.8600 2.0200 3.9700 1.3900 29.4400 29.4400 0.2900 28.5000 0.0000 -10.0400 38.2300 38.2300 -39.2800 0.4000 0.0000 0.0000 1.0700 0.5800 -5.8781 3.4534 3.0110 -11.9585 0.0000 -0.3841 -44.8646 -79.8094 2.8154 30.8365 7.7575 -6.2637 -0.2009 0.0000 0.0000 -5.0659 -12.3613 0.3564 6.1085 2.0991 -1.0788 -0.1899 -36.0171 -31.3394 -4.6777 0.0000 0.0000 -386.9908 C00691684 0 28 -36.4600 -90.0000 -37.4307 -36.5821 -0.8486 -34.8838 -34.0174 -0.8663 31.9307 2.8232 -36.5870 -52.7430 97.5703 -5.4171 55.7183 -34.0174 109.9478 -20.2121 27.2500 183.8700 674.8800 27.1100 167.2200 616.9200 28.7300 16.6500 57.9500 0.0000 0.0000 0.0000 12.3200 12.3200 18.5800 -92.8800 0.1000 6.1500 14.9700 14.9700 -21.2200 1.1700 0.0000 127.9100 1.2200 0.1000 6.1500 -14.9100 -14.9100 2.1000 29.9000 0.0000 -58.1100 38.3100 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0.0000 4.7200 10.2600 10.2600 -14.9800 0.0000 0.0000 125.2000 2.0100 0.0000 4.7200 2.0100 2.0100 0.0500 29.9600 0.0000 -39.2300 45.1800 45.1800 -45.9300 0.0000 1.0000 0.0000 0.0000 1.8800 -10.7434 2.7900 0.0000 -13.5334 0.0000 0.0000 -25.9675 -67.0049 1.2274 28.0024 13.9855 -1.1948 -0.9651 -0.0180 0.0000 -1.8304 -10.3781 0.1554 5.5471 3.7844 -0.2058 -0.7334 -40.3940 -32.3260 -4.0941 0.0000 -3.9739 -401.4825 C00965321 0 39 -36.1400 -137.0000 -69.4194 -35.7557 -33.6637 -64.4962 -30.8372 -33.6590 16.2608 -15.4018 -35.7568 -1927.3925 1954.2969 -6.5495 45.8897 -30.8372 102.1194 -25.3925 33.5600 303.9300 905.6600 36.2900 291.4000 803.0300 12.2100 12.5300 102.6300 0.0000 0.0000 0.0000 18.8900 18.8900 26.9700 -134.8700 4.7000 3.3900 6.6100 6.6100 -14.6900 0.0800 0.0000 138.3100 2.8200 4.7000 3.3900 10.1000 10.1000 5.2500 32.4800 0.0000 -39.8000 31.1800 31.1800 -35.7900 0.6500 0.0000 0.0000 1.6800 2.4400 -10.2150 3.3806 4.3116 -15.0521 0.0000 -2.8551 -13.4519 -57.9447 2.3956 32.7642 11.5772 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340282346638528859811704183484516925440.0000 -8.0904 0.0000 -1.9903 340282346638528859811704183484516925440.0000 C00989042 0 31 -36.1200 -132.0000 -42.8830 -38.9258 -3.9571 -41.3796 -37.4171 -3.9625 14.9524 -10.0225 -38.9298 -92.1560 126.3047 -5.2413 25.4879 -37.4171 81.5027 -18.5977 32.3900 226.4800 699.1400 33.4400 191.0300 571.2000 27.7200 35.4600 127.9300 0.0000 0.0000 0.0000 16.4400 16.4400 19.9600 -99.8100 1.0400 2.4900 12.5500 12.5500 -16.0800 0.9400 0.0000 102.8500 1.7800 1.0400 2.4900 38.8300 38.8300 3.5300 31.0600 0.0000 -7.4100 43.1000 43.1000 -41.8800 1.2800 0.0000 0.0000 0.0000 1.3100 -17.3570 0.6059 1.1018 -11.9838 0.0000 -7.0809 -33.0261 -62.3392 1.4880 28.3631 2.1777 -2.6626 -0.0532 0.0000 0.0000 -3.7933 -9.6554 0.1884 5.6185 0.5893 -0.4586 -0.0755 -37.2235 -29.1591 -8.0644 0.0000 0.0000 -375.1708 C01082174 0 21 -43.6200 -117.0000 -16.4879 -7.6835 -8.8044 -6.9251 1.8974 -8.8225 15.7451 11.5861 -7.6840 -17.2419 41.3516 -4.8395 96.7572 1.8974 111.7082 -16.8484 19.1000 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