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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15.8900 21.6000 -107.9900 4.4100 1.3000 8.5100 8.5100 -14.2200 0.0000 0.0000 113.9200 1.7900 4.4100 1.3000 13.7200 13.7200 0.0900 18.1100 0.0000 -11.2700 21.4800 21.4800 -23.1500 0.0000 0.0000 0.0000 1.6700 0.0000 -6.7089 0.4023 5.2045 -12.3157 0.0000 0.0000 -28.1383 -48.8343 2.7067 16.0908 2.1700 -0.0593 -0.2122 0.0000 0.0000 -3.5903 -7.5637 0.3427 3.1875 0.5872 -0.0102 -0.1337 -22.2446 -22.7420 0.4974 0.0000 0.0000 -299.6778 C00624945 0 24 -39.1000 -110.0000 -40.1033 -37.6373 -2.4661 -38.6573 -36.1901 -2.4671 29.6182 -24.2122 -37.6317 -19.9067 38.6365 -5.3102 -45.5187 -36.1901 10.8369 -20.1655 17.8200 107.6800 604.3600 9.1800 45.2600 492.8800 56.0000 62.4300 111.4800 0.0000 0.0000 0.0000 25.2100 25.2100 28.6600 -143.2900 0.0200 3.4200 15.4800 15.4800 -18.9200 0.2600 0.0000 142.8700 1.6200 0.0200 3.4200 12.6600 12.6600 0.0000 33.8400 0.0000 -33.8700 39.8500 39.8500 -49.8400 0.3100 0.0000 0.0000 7.5500 1.6900 -16.9657 0.0000 0.0000 -16.9657 0.0000 0.0000 -73.5129 -92.8924 1.0352 12.4239 7.4478 -1.0871 -0.0007 -0.4396 0.0000 -10.4490 -14.3876 0.1311 2.4611 2.0153 -0.1872 -0.4816 -50.3767 -39.2432 -3.7097 0.0000 -7.4238 -404.4716 C00634346 0 24 -5.8300 -114.0000 41.7209 41.3947 0.3262 83.3357 83.0017 0.3340 33.0637 61.0087 41.4073 1.4609 23.1760 -5.0355 80.7994 83.0017 15.9410 -18.1434 14.7300 79.0900 537.0400 18.8200 77.9300 414.0600 0.9400 1.1600 122.9800 0.0000 0.0000 0.0000 12.4400 12.4400 26.2100 -131.0600 9.5000 4.2800 5.7100 5.7100 -19.4900 0.0000 0.0000 150.9700 1.4300 9.5000 4.2800 0.5200 0.5200 0.0000 21.6100 0.0000 -29.2000 13.3200 13.3200 -17.3200 0.0000 0.0000 0.0000 2.4900 0.7500 -7.4705 0.3733 9.4680 -17.3118 0.0000 0.0000 -39.0204 -64.1894 4.5050 17.4764 5.1547 -1.6162 -0.3509 0.0000 0.0000 -5.1721 -9.9420 0.5703 3.4620 1.3948 -0.2784 -0.3788 -20.5072 -21.1586 0.6513 0.0000 0.0000 -372.9315 C00642633 0 25 -34.1000 -150.0000 -26.3196 -25.1111 -1.2085 -14.6424 -13.4186 -1.2238 18.1929 -6.6256 -25.1105 -9.1274 32.8130 -5.2008 -18.3662 -13.4186 14.8978 -19.8454 2.8700 16.3400 568.9400 1.8300 8.1700 445.7900 6.6400 8.1700 123.1500 0.0000 0.0000 0.0000 28.4200 28.4200 31.3900 -156.9400 2.2700 0.7000 17.0300 17.0300 -20.0000 0.0000 0.0000 158.2500 1.5600 2.2700 0.7000 49.0900 49.0900 0.0000 41.5400 0.0000 -8.0200 60.3600 60.3600 -63.2200 0.0700 0.0000 0.0000 1.6700 0.7000 -18.6955 1.2317 2.0124 -20.6484 0.0000 -1.2912 -91.1860 -114.4501 2.6044 13.2752 8.3302 -0.4883 -0.0150 -0.4423 0.0000 -13.1754 -17.7266 0.3297 2.6297 2.2541 -0.0841 -0.5782 -63.0663 -50.8686 -5.5781 0.0000 -6.6196 -494.7824 C00644780 0 28 -35.9800 -19.0000 4.2498 10.9592 -6.7093 17.5705 24.3217 -6.7512 7.3766 17.7496 10.9595 -43.5248 55.7495 -5.4346 16.7959 24.3217 13.5054 -21.0312 20.5800 130.5600 634.5100 6.8900 24.4600 354.9100 37.9500 106.1000 279.6000 0.0000 0.0000 0.0000 20.4400 20.4400 32.1000 -160.4800 6.4700 5.1800 11.5800 11.5800 -23.2400 0.1500 0.0000 147.5500 0.0000 6.4700 5.1800 30.9100 30.9100 0.3500 27.9600 0.0000 -7.8800 24.2700 24.2700 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0.3460 3.5428 3.4211 -0.1029 -1.3400 -42.3456 -34.0592 -8.2864 0.0000 0.0000 -436.5432 C00675544 0 27 -29.2000 -109.0000 -25.4110 -24.0981 -1.3129 -14.1944 -12.8900 -1.3044 142.0858 0.4092 -24.0941 -5.3609 35.7412 -5.8770 -20.9839 -12.8900 14.3390 -22.4328 15.6500 103.7500 662.9900 11.6800 59.7900 511.7100 28.5100 42.5500 149.2600 70.0000 1.4100 2.0100 18.9400 18.9400 25.9700 -129.8400 0.0400 6.9900 16.0200 16.0200 -23.0500 0.0000 0.0000 172.0800 1.0000 0.0400 6.9900 -36.7400 -36.7400 0.0000 32.1700 0.0000 -80.9800 25.1700 25.1700 -46.4300 0.0000 0.0000 0.0000 17.5200 1.8700 -16.5549 1.5820 0.0000 -18.1369 0.0000 0.0000 -69.6439 -93.6594 1.8253 14.8526 7.5956 -0.0160 -0.1640 -0.0779 0.0000 -9.7660 -14.5064 0.2311 2.9422 2.0553 -0.0028 -0.4854 -48.1437 -39.5453 -0.6879 0.0000 -7.9104 -451.3781 C00691704 0 33 -34.6000 -163.0000 -42.3713 -40.7199 -1.6513 -33.9443 -32.3151 -1.6292 126.4196 -18.8277 -40.7177 -27.6715 55.9734 -6.4119 -37.9670 -32.3151 18.3301 -23.9820 16.7300 125.8900 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