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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27.0000 33.8200 -169.1000 1.0600 5.7600 19.5500 19.5500 -26.3700 0.0000 0.0000 210.8200 1.4700 1.0600 5.7600 -18.6300 -18.6300 0.0000 32.8800 0.0000 -63.8300 39.9400 39.9400 -46.8600 0.0000 0.0000 0.0000 2.4100 2.2500 -18.5981 1.9221 1.1712 -21.6915 0.0000 0.0000 -60.8195 -90.0095 2.0242 19.0761 8.2958 -0.2061 -0.0000 0.0000 0.0000 -7.7144 -13.9411 0.2562 3.7788 2.2448 -0.0355 -0.0177 -40.1051 -41.1158 1.0107 0.0000 0.0000 -457.9877 C00829016 0 33 -20.5500 -116.0000 52.0932 54.3303 -2.2371 106.6881 108.9155 -2.2274 66.1187 71.2540 54.3393 -32.4284 55.6245 -6.2814 92.9344 108.9155 8.3407 -24.3218 21.4800 163.6800 762.0400 21.1300 142.3800 673.9400 24.1800 21.3000 88.1000 0.0000 0.0000 0.0000 14.4100 14.4100 24.1700 -120.8300 2.5900 7.1700 9.3200 9.3200 -19.0800 0.0000 0.0000 190.1900 3.3800 2.5900 7.1700 -35.3100 -35.3100 0.0000 22.4500 0.0000 -66.1800 24.0500 24.0500 -43.3700 0.0000 0.0000 0.0000 16.3000 1.5100 -17.5653 3.1408 2.4102 -23.1164 0.0000 0.0000 -56.2961 -81.9471 2.8309 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340282346638528859811704183484516925440.0000 1.7771 0.0000 -3.5520 340282346638528859811704183484516925440.0000 C01138974 0 31 -22.7500 -35.0000 15.5385 14.8544 0.6841 41.5257 40.8337 0.6920 16.6996 46.3344 14.8539 3.7342 33.8633 -6.1170 31.2557 40.8337 12.8674 -22.4453 23.8300 173.4400 727.7800 26.8800 173.4400 645.1400 0.0000 0.0000 81.6300 0.0000 0.0000 1.0100 14.7200 14.7200 22.6300 -113.1600 1.8300 6.0800 14.0800 14.0800 -21.9900 0.0000 0.0000 168.5700 1.2600 1.8300 6.0800 16.2900 16.2900 0.0000 23.3100 0.0000 -15.7500 27.8200 27.8200 -37.4300 0.0000 0.0000 0.0000 0.0000 4.8100 -13.9894 0.8902 1.8130 -16.6926 0.0000 0.0000 -52.9409 -72.7128 1.6519 12.0099 6.1101 0.0000 0.0000 0.0000 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 1.6534 0.0000 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 1.9556 0.0000 -0.3084 340282346638528859811704183484516925440.0000 C01142457 0 31 -31.6200 9.0000 118.4317 122.0838 -3.6521 198.7232 202.4437 -3.7205 127.7666 151.6212 122.0572 -15.1467 50.9534 -6.2427 195.1018 202.4437 16.9982 -24.3401 6.9700 47.4100 680.0300 8.3600 45.1400 539.7500 1.6200 2.2600 139.4800 0.0000 0.0000 0.8000 24.3800 24.3800 39.7500 -198.7400 11.2400 4.1200 21.7900 21.7900 -37.1500 0.8300 0.0000 277.0000 1.3700 11.2400 4.1200 -20.5300 -20.5300 0.5600 33.7400 0.0000 -67.4900 28.2600 28.2600 -37.9900 0.8300 0.0000 0.0000 7.4400 2.3900 -16.7237 2.5888 10.1495 -28.5227 0.0000 -0.9393 -69.5520 -100.3230 5.7361 17.3944 9.9383 -1.2530 -0.0730 -0.9718 0.0000 -9.5353 -15.5385 0.7262 3.4457 2.6893 -0.2158 -0.6421 -47.7112 -49.2450 1.5338 0.0000 0.0000 -504.9491 C01817164 0 26 -20.8400 -96.0000 58.8130 60.3626 -1.5495 155.0100 156.5246 -1.5146 258.4806 81.8673 60.3614 -30.2107 57.4045 -5.6879 145.3168 156.5246 9.7798 -20.9876 10.2800 63.5800 618.6500 10.1600 60.6100 596.2700 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