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 C00168033 0 23 -30.0500 -92.0000 -32.0522 -27.9722 -4.0800 -30.0765 -25.9869 -4.0896 11.7624 -21.7059 -27.9781 -35.4927 46.2222 -4.4573 -34.3167 -25.9869 7.5071 -15.8370 25.4200 135.1300 531.4800 25.6100 116.4500 454.6600 24.3200 18.6800 76.8300 0.0000 0.0000 0.0000 13.5000 13.5000 14.7100 -73.5500 1.2100 0.0000 11.2300 11.2300 -12.4500 0.5700 0.0000 84.8500 1.9100 1.2100 0.0000 23.7900 23.7900 0.1600 24.3500 0.0000 -9.8600 31.3100 31.3100 -31.1800 0.6000 0.0000 0.0000 1.6600 0.0000 -8.0792 0.3708 1.5848 -9.9264 0.0000 -0.1083 -32.7470 -49.6656 1.4408 14.3804 7.6902 -2.8530 -0.3855 -3.3541 0.0000 -4.3459 -7.6925 0.1824 2.8486 2.0809 -0.4914 -1.2740 -34.3420 -24.1385 -10.2035 0.0000 0.0000 -290.0765 C00412157 0 24 -38.6000 -136.0000 -37.7460 -29.4927 -8.2533 -33.3589 -25.0228 -8.3362 11.3204 -24.0292 -29.4984 -68.0856 78.1494 -4.5945 -32.3463 -25.0228 8.5317 -15.8552 27.8800 167.1100 599.3000 26.6500 140.2500 526.3000 36.8100 26.8700 73.0000 0.0000 0.0000 0.0000 15.4700 15.4700 18.7000 -93.5100 1.1600 2.0700 17.4100 17.4100 -20.6400 1.5100 0.0000 86.4200 0.0000 1.1600 2.0700 -18.1900 -18.1900 4.8500 33.2400 0.0000 -68.7500 45.8900 45.8900 -42.8000 1.5500 0.0000 0.0000 0.0000 0.7700 -11.2633 2.7075 1.2552 -10.6046 0.0000 -4.6214 -50.6778 -74.8269 2.1038 15.3142 11.2230 -2.7757 -1.3643 -0.3519 0.0000 -6.5530 -11.5896 0.2663 3.0336 3.0369 -0.4781 -0.8222 -50.7801 -29.6301 -16.0471 0.0000 -5.1028 -361.0547 C00639926 0 26 -38.4500 -138.0000 -36.0159 -34.3138 -1.7021 -33.1638 -31.4464 -1.7174 17.3502 -19.3131 -34.3186 -21.3379 40.9841 -4.6407 -30.3359 -31.4464 17.6688 -16.5583 26.2000 147.6400 563.4100 18.0000 63.9100 355.0800 40.1900 83.7300 208.3300 0.0000 0.0000 0.0000 10.6900 10.6900 20.2000 -101.0200 6.3700 3.1400 6.8100 6.8100 -16.3200 0.4500 0.0000 101.7300 1.0000 6.3700 3.1400 40.6200 40.6200 0.7600 28.0600 0.0000 1.2800 27.2800 27.2800 -34.1300 0.5000 0.0000 0.0000 6.2300 1.0600 -5.3224 0.2021 6.0777 -11.1243 0.0000 -0.4778 -46.1493 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C01673404 0 23 -39.5700 -84.0000 -42.8934 -36.0165 -6.8769 -39.1275 -32.1784 -6.9490 3.5101 -25.8430 -36.0237 -33.8100 48.8906 -4.8999 -34.3548 -32.1784 15.1679 -17.3443 22.3300 135.3300 606.0000 22.3800 126.2900 564.3000 21.6900 9.0400 41.7000 0.0000 0.0000 0.0000 23.5300 23.5300 26.8000 -133.9800 2.4200 0.8400 -5.0800 -5.0800 1.8200 1.1800 0.0000 31.0900 5.8100 2.4200 0.8400 46.9000 46.9000 2.1200 33.7900 0.0000 -1.6800 40.1500 40.1500 -35.8400 2.0000 0.0000 0.0000 0.0000 0.8400 -2.7156 8.7925 3.3489 -9.1547 0.0000 -5.7023 -44.7936 -71.7341 1.9509 14.1922 22.8110 -3.7704 -1.3413 -6.9019 0.0000 -4.7632 -11.1105 0.2470 2.8114 6.1725 -0.6494 -2.2341 -52.8327 -18.8739 -22.9407 0.0000 -11.0182 -376.5175 C01687825 0 32 -35.8200 -130.0000 -42.6541 -36.0987 -6.5554 -37.8436 -31.2380 -6.6056 17.5397 -22.0111 -36.1060 -90.3855 109.5308 -5.0503 -37.6612 -31.2380 11.2933 -17.7165 38.7000 305.0400 788.2600 39.0600 298.9200 765.2500 26.6100 6.1200 23.0100 0.0000 0.0000 0.0000 18.9400 18.9400 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