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 C00189497 0 18 -33.5400 -75.0000 -25.8788 -22.9490 -2.9299 -23.1199 -20.1825 -2.9374 23.7968 -13.6596 -22.9571 -32.8049 45.9761 -3.8737 -13.7851 -20.1825 20.0811 -13.6837 24.9900 112.4200 449.8500 27.0000 80.6700 298.7500 21.0100 31.7500 151.1000 0.0000 0.0000 0.0000 14.3200 14.3200 22.3400 -111.7100 4.1100 3.9100 0.3800 0.3800 -8.4000 0.0000 0.0000 55.7600 1.4100 4.1100 3.9100 16.2600 16.2600 0.1400 17.6700 0.0000 -8.1900 14.7200 14.7200 -14.7200 0.0000 0.0000 0.0000 0.0000 0.0000 -1.5225 1.4178 4.3400 -7.2803 0.0000 0.0000 -28.0321 -43.1055 2.1090 13.0894 5.4686 -4.0633 -1.5303 0.0000 0.0000 -3.8212 -6.6764 0.2670 2.5929 1.4798 -0.6998 -0.7846 -11.9408 -14.8519 2.9111 0.0000 0.0000 -224.6283 C00709498 0 32 -38.6500 -130.0000 -25.7034 -25.2422 -0.4612 -22.0621 -21.6140 -0.4481 26.6303 -2.9234 -25.2568 -17.5298 45.2041 -5.3409 -17.5152 -21.6140 24.6264 -20.5276 25.7700 178.0100 690.6800 19.3100 107.3800 556.0400 52.4600 70.6300 134.6400 0.0000 0.0000 0.0000 34.4200 34.4200 38.5500 -192.7400 1.8500 2.2800 23.0900 23.0900 -27.8300 0.0000 0.0000 216.0900 1.1500 2.4600 2.2800 27.9200 27.9200 0.0000 31.6700 0.0000 -15.6200 41.6500 41.6500 -46.2700 0.0000 0.0000 0.0000 2.9400 0.8400 -17.9092 1.1731 3.5970 -22.6792 0.0000 0.0000 -52.7182 -81.6677 2.1956 24.3288 2.4251 0.0000 0.0000 0.0000 0.0000 -6.8956 -12.6491 0.2779 4.8194 0.6562 0.0000 0.0000 -42.4852 -42.6167 0.1316 0.0000 0.0000 -392.9110 C00720501 0 27 -40.4800 -106.0000 -34.4235 -32.8283 -1.5952 -31.2113 -29.6200 -1.5913 17.2060 -9.7717 -32.8382 -22.8526 50.9839 -5.0647 -15.0291 -29.6200 33.0742 -18.4834 23.2400 149.3900 642.8700 12.6500 69.8300 551.9200 87.4800 79.5700 90.9500 0.0000 0.0000 0.0000 24.8000 24.8000 29.2600 -146.2800 1.5900 2.8700 18.0600 18.0600 -22.5200 0.2400 0.0000 164.1500 1.1600 1.5900 2.8700 43.6900 43.6900 0.0000 29.8200 0.0000 2.6800 39.9300 39.9300 -40.5900 0.2400 0.0000 0.0000 0.0000 0.6900 -17.9741 0.1164 2.0367 -19.7075 0.0000 -0.4195 -40.4705 -66.2455 2.3292 22.6553 1.7339 -0.0624 0.0000 -0.8810 0.0000 -5.2627 -10.2604 0.2949 4.4878 0.4692 -0.0107 -0.2434 -42.4878 -28.2421 -9.4410 0.0000 -4.8047 -383.4283 C00729677 0 31 -37.1400 -85.0000 -32.2129 -30.8212 -1.3918 -29.9007 -28.5249 -1.3758 20.7161 -9.0901 -30.8364 -18.6830 45.4932 -5.0638 -19.0728 -28.5249 27.8677 -18.4155 30.9200 215.2100 696.0100 29.8700 202.7200 678.7300 72.2900 12.4900 17.2800 0.0000 0.0000 0.0000 23.4600 23.4600 26.4900 -132.4400 1.3900 1.6300 21.0200 21.0200 -24.0500 0.7400 0.0000 161.9400 1.1100 1.3900 1.6300 37.4600 37.4600 1.3300 25.7000 0.0000 0.7900 36.5300 36.5300 -38.1200 0.7900 0.0000 0.0000 3.8700 0.0400 -18.4675 0.0000 1.7095 -18.6704 0.0000 -1.5066 -29.5048 -52.9670 1.7593 21.2018 1.7058 -0.0011 0.0000 -1.2036 0.0000 -3.5521 -8.2038 0.2227 4.1999 0.4616 -0.0002 -0.2324 -39.8509 -28.1554 -7.3586 0.0000 -4.3368 -362.8598 C00744290 0 37 -41.6100 -106.0000 -34.7729 -33.5790 -1.1939 -26.9804 -25.8000 -1.1804 23.9864 -10.2902 -33.5898 -24.6787 54.2261 -6.2478 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28.7300 31.7700 -158.8700 1.5000 1.5500 26.1400 26.1400 -29.1900 0.9000 0.0000 203.7600 1.2300 1.5000 1.5500 35.6800 35.6800 2.2000 32.4800 0.0000 -11.1700 47.8400 47.8400 -47.6400 0.9600 0.0000 0.0000 2.5500 0.0700 -22.0773 0.1778 1.8381 -22.2340 0.0000 -1.8592 -43.6455 -69.9845 2.1270 23.8095 1.7223 -0.0019 0.0000 -1.3178 0.0000 -5.6356 -10.8396 0.2693 4.7165 0.4660 -0.0003 -0.2476 -44.3789 -36.8504 -7.5285 0.0000 0.0000 -403.7872 C01105692 0 32 -41.6100 -54.0000 -31.6279 -25.5112 -6.1168 -27.0392 -20.9257 -6.1135 49.5985 -14.3323 -25.5249 -42.1513 58.3228 -4.9790 -18.3445 -20.9257 21.6086 -19.0274 30.6100 199.3900 651.4000 36.8400 174.4700 473.6500 14.0200 24.9200 177.7500 0.0000 0.0000 0.0000 19.8300 19.8300 30.4100 -152.0300 2.7100 7.8600 3.3000 3.3000 -16.8700 0.9300 0.0000 111.5800 1.8700 5.7000 7.8600 14.2100 14.2100 0.4000 22.2700 0.0000 -16.8200 -20.8500 -20.8500 -14.8500 1.0000 0.0000 0.0000 34.9400 1.8800 -3.0927 3.4087 9.4639 -12.5516 0.0000 -3.4136 -22.1493 -53.3769 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