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 C00144425 0 25 -28.8400 -120.0000 -29.1545 -26.0278 -3.1267 -26.2085 -23.0523 -3.1562 34.3520 -20.9193 -26.0287 -14.3165 23.6102 -4.1843 -33.2078 -23.0523 4.4405 -14.5960 48.0700 312.1100 649.2200 49.6800 270.7200 544.9000 39.6800 41.4000 104.3300 0.0000 0.0000 0.0000 13.3300 13.3300 18.3100 -91.5700 0.9400 4.0400 10.2800 10.2800 -15.2700 0.1400 0.0000 108.1700 1.3000 0.9400 4.0400 4.3200 4.3200 0.0200 26.4000 0.0000 -31.9900 30.2700 30.2700 -40.5300 0.8100 0.0000 0.0000 9.3300 1.6900 -10.9377 2.2761 1.1598 -11.5159 0.0000 -2.8578 -33.1012 -45.3979 2.0517 7.6863 8.8186 -6.2595 0.0000 -0.0004 0.0000 -4.0899 -7.0315 0.2597 1.5226 2.3863 -1.0781 -0.1489 -41.9920 -35.1982 -6.7938 0.0000 0.0000 -301.8143 C00150298 0 24 -29.1100 -135.0000 -20.0169 -18.4622 -1.5546 -14.7097 -13.1448 -1.5650 17.1927 -12.7487 -18.4632 -5.1517 14.7133 -3.8471 -20.7359 -13.1448 5.5023 -13.0934 46.1800 277.8400 601.6000 47.6700 249.9500 524.3900 36.1200 27.8900 77.2100 0.0000 0.0000 0.0000 21.2300 21.2300 27.6300 -138.1400 2.9400 3.4500 15.1700 15.1700 -21.5700 0.2100 0.0000 160.5900 1.3300 2.9400 3.4500 30.9000 30.9000 0.2800 28.6900 0.0000 -8.8300 41.9300 41.9300 -43.5200 1.0400 0.0000 0.0000 3.9500 0.3700 -14.1388 3.4060 2.3707 -17.2737 0.0000 -2.6418 -30.7884 -49.8598 2.2302 14.4041 5.9173 -3.4565 -0.0036 -0.0202 0.0000 -3.7806 -7.7225 0.2823 2.8534 1.6012 -0.5953 -0.1996 -52.6993 -40.3448 -8.5129 0.0000 -3.8416 -294.1353 C00587130 0 24 -28.9400 -128.0000 -18.7034 -16.8472 -1.8562 -10.6159 -8.7460 -1.8699 15.1417 -5.3822 -16.8483 -9.7913 26.1063 -4.8489 -18.2145 -8.7460 7.8750 -17.3435 33.7300 218.1200 646.6500 38.3700 206.8300 539.1000 10.4900 11.2900 107.5500 0.0000 0.0000 0.0000 17.0700 17.0700 21.5100 -107.5600 3.5100 0.9400 16.8500 16.8500 -21.2900 0.0000 0.0000 162.8200 1.2600 3.5100 0.9400 20.8600 20.8600 0.0000 29.3000 0.0000 -19.4200 37.1500 37.1500 -39.0300 0.0000 0.0000 0.0000 0.0000 0.9400 -9.7690 2.9739 3.7581 -16.5009 0.0000 0.0000 -34.1179 -61.3233 2.5321 16.5696 9.8318 -0.9594 -0.7688 0.0000 0.0000 -3.9786 -9.4981 0.3205 3.2823 2.6604 -0.1652 -0.5786 -35.2966 -34.1115 -1.1851 0.0000 0.0000 -329.5508 C00638326 0 38 -32.2300 -114.0000 -36.0141 -35.3813 -0.6328 -33.4575 -32.8121 -0.6454 23.3601 -22.4337 -35.3834 -5.5885 23.7402 -5.2020 -41.7112 -32.8121 9.6168 -18.5159 49.6500 434.7400 875.6600 47.9100 374.4300 781.4800 64.0400 60.3100 94.1800 0.0000 0.0000 0.0000 21.8300 21.8300 24.7600 -123.8100 1.1900 1.7400 15.7200 15.7200 -18.6500 0.0000 0.0000 156.6500 2.0100 1.1900 1.7400 18.6400 18.6400 0.0000 31.6000 0.0000 -24.8100 43.1100 43.1100 -46.6000 0.0000 0.0000 0.0000 0.0000 1.7400 -13.3861 1.6479 1.6572 -16.6913 0.0000 0.0000 -19.4602 -37.9413 1.9829 15.5946 0.9035 0.0000 0.0000 0.0000 0.0000 -2.2918 -5.8765 0.2510 3.0892 0.2445 0.0000 0.0000 -44.4254 -39.1563 -0.8788 0.0000 -4.3903 -373.0768 C00673850 0 25 -27.8200 -58.0000 0.2481 2.0192 -1.7710 14.5808 16.3765 -1.7957 25.4290 9.8193 2.0176 -3.0254 15.2590 -4.4319 13.2400 16.3765 12.5321 -15.6686 40.4400 266.3000 658.4400 40.8900 242.0200 591.8200 36.4500 24.2800 66.6200 0.0000 0.0000 0.0000 15.9700 15.9700 21.9200 -109.5900 3.1000 2.8500 12.3600 12.3600 -18.3100 1.2400 0.0000 112.9400 1.7600 3.1000 2.8500 14.2200 14.2200 0.5700 21.5800 0.0000 -16.0200 32.2400 32.2400 -38.0800 1.3500 0.0000 0.0000 7.6800 1.1100 -9.3915 5.6872 3.4115 -13.5335 0.0000 -4.9568 -22.0688 -42.7125 2.8106 16.3982 4.9658 -0.7771 -2.0177 -0.7361 0.0000 -2.7764 -6.6155 0.3558 3.2484 1.3437 -0.1339 -0.9749 -39.6417 -30.1803 -2.1109 0.0000 -7.3505 -298.8136 C00696548 0 37 -32.2900 -62.0000 -30.4894 -29.8780 -0.6114 -25.6240 -25.0218 -0.6022 584.3311 -11.3911 -29.8805 -5.0341 29.0483 -5.5248 -33.4017 -25.0218 11.8289 -20.2087 41.8100 355.5700 850.4400 42.1700 315.6700 748.5700 39.1600 39.8900 101.8700 0.0000 0.0000 0.0000 19.7000 19.7000 29.3800 -146.9200 1.0400 8.6500 10.7700 10.7700 -21.2000 0.0000 0.0000 182.8600 2.2200 1.7700 8.6500 -94.8300 -94.8300 0.0000 28.3000 0.0000 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0.8200 0.0000 2.6700 3.9500 -11.2695 6.8835 5.6857 -20.4987 0.0000 -3.3400 -23.2757 -46.6138 3.6633 17.0008 11.9096 -7.3424 -0.7520 -1.1411 0.0000 -2.3198 -7.2198 0.4638 3.3677 3.2227 -1.2646 -0.8896 -45.7351 -42.9420 -2.7932 0.0000 0.0000 -430.7711 C00937523 0 27 -30.1400 -97.0000 -27.3409 -27.0385 -0.3024 -24.5442 -24.2391 -0.3051 76.5676 -9.5953 -27.0402 2.3839 19.8263 -4.7654 -29.0320 -24.2391 11.7706 -16.5635 29.1000 177.8900 611.2400 29.4500 177.8900 604.1400 0.0000 0.0000 7.1000 0.0000 0.0000 0.0000 22.9800 22.9800 33.8800 -169.3900 2.0900 8.8100 9.5300 9.5300 -20.4300 0.0000 0.0000 165.7800 1.7400 2.0900 8.8100 -17.0000 -17.0000 0.0000 27.2100 0.0000 -54.4100 24.1500 24.1500 -39.6700 0.0000 0.0000 0.0000 9.8900 2.8100 -15.9395 1.8813 1.2240 -19.0448 0.0000 0.0000 -29.6833 -48.3586 1.6762 10.6202 6.4106 -0.0065 -0.0252 0.0000 0.0000 -3.7067 -7.4900 0.2122 2.1038 1.7347 -0.0011 -0.2663 -34.5379 -32.7037 -1.8342 0.0000 0.0000 -303.9406 C00945359 0 25 -31.1200 -57.0000 -28.8950 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