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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22.0000 22.2300 -111.1600 0.2400 0.0000 23.9300 23.9300 -24.1700 0.0000 0.0000 159.7100 0.0000 0.2400 0.0000 34.3900 34.3900 0.0000 25.0100 0.0000 -0.0000 39.3100 39.3100 -36.4500 0.0000 0.9500 0.0000 0.0000 0.0000 -16.3932 0.0000 0.1847 -16.5779 0.0000 0.0000 -54.0941 -69.8133 1.2677 5.7379 8.7236 -0.0100 0.0000 0.0000 0.0000 -7.1571 -10.8130 0.1605 1.1366 2.3606 -0.0017 0.0000 -35.8942 -34.6418 -1.2524 0.0000 0.0000 -237.1120 C00671892 0 26 62.2400 296.0000 1675.6035 1673.6217 1.9818 4282.2612 4280.2314 2.0296 40.3685 1702.7972 1674.0914 8.8323 25.1174 -5.2439 4282.7676 4280.2314 22.1395 -19.6033 1.0900 6.5800 606.0700 1.2400 6.4100 516.3900 0.1800 0.1700 89.6800 0.0000 0.0000 0.0000 -33.3200 -33.3200 8.9600 -44.8000 34.0800 8.2000 -14.7400 -14.7400 -27.5300 0.0000 0.0000 210.3800 1.0000 34.0800 8.2000 0.3600 0.3600 3.6700 4.5100 0.0000 -9.5100 -46.7200 -46.7200 44.2400 0.0000 0.0000 0.0000 0.0000 1.2400 14.8216 3.6919 37.0281 -25.4106 0.0000 -0.4878 -23.9464 -58.7355 9.0912 18.6367 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13.2819 -20.4389 1.4500 9.0500 623.2000 0.8200 4.2200 513.8300 4.4100 4.8300 109.3800 0.0000 0.0000 0.0000 -10.2700 -10.2700 20.2100 -101.0400 29.1700 1.3000 3.0200 3.0200 -33.4900 0.0000 0.0000 265.2000 1.1800 29.1700 1.3000 -26.1000 -26.1000 0.0000 -13.4400 0.0000 -7.6300 -17.4200 -17.4200 12.8300 0.0000 0.0000 0.0000 1.9900 1.3000 0.0501 1.8411 28.7655 -30.5565 0.0000 0.0000 -22.5615 -56.5743 8.6637 17.4907 8.2690 -0.3839 0.0000 -0.0267 0.0000 -2.2030 -8.7625 1.0968 3.4648 2.2375 -0.0661 -0.1735 -12.8514 -9.0023 -1.0622 0.0000 -2.7869 -384.4003 C00723811 0 28 60.2000 -29.0000 1700.8137 1696.7555 4.0583 2423.8594 2419.7603 4.0991 94.9124 1738.8418 1696.7886 115.7067 -68.6521 -5.0014 2433.1533 2419.7603 31.9146 -18.5215 0.2100 1.2300 579.0000 0.2700 1.2300 453.8800 0.0000 0.0000 125.1200 0.0000 0.0000 0.0000 10.9600 10.9600 38.8000 -193.9800 15.8000 12.0400 13.1800 13.1800 -41.0200 0.0000 0.0000 341.9800 1.7500 15.8000 12.0400 -55.9700 -55.9700 0.0000 -5.8900 0.0000 -47.8600 22.8200 22.8200 -39.8100 0.0000 0.0000 0.0000 11.7300 2.6300 -11.9128 2.8198 20.1939 -34.9265 0.0000 0.0000 -75.3484 -102.7903 7.2019 11.4696 8.8443 -0.0738 0.0000 0.0000 0.0000 -10.3564 -15.9207 0.9117 2.2720 2.3932 -0.0127 0.0000 -41.0664 -50.1991 9.1327 0.0000 0.0000 -456.8082 C00803874 0 30 173.4800 260.0000 2455.4272 2455.9998 -0.5726 4097.2051 4097.7642 -0.5589 29.1319 2474.7961 2456.1333 -14.5675 39.1514 -5.9212 4094.8225 4097.7642 20.7564 -23.6979 1.0300 6.9200 671.3300 0.7400 3.7800 514.0500 1.9900 3.1400 157.2800 0.0000 0.0000 0.0000 -2014.6400 -2014.6400 -1976.8400 9884.1800 31.3300 6.4700 -2504.0800 -2504.0800 -33.7200 1.4400 0.0000 222.2500 1.0000 2531.3300 6.4700 -4235.8000 -4235.8000 3.6300 -3067.0200 0.0000 -22.2700 -4039.6200 -4039.6200 4028.2300 1.4500 0.5500 0.0000 12.9000 2.2500 10.2428 4.9731 36.3407 -26.7495 0.0000 -4.3215 -36.9216 -75.6336 9.7012 20.5811 19.0672 -6.1503 -3.8875 -0.5997 0.0000 -3.7933 -11.7145 1.2281 4.0770 5.1595 -1.0593 -1.4841 -12.6533 -18.7001 6.9553 0.0000 -0.9085 -431.9145 C00825603 0 24 501.2900 370.0000 10437.6240 10435.9834 1.6404 35244.5469 35242.7695 1.7786 3.5119 10471.0664 10434.7822 2.6127 38.9888 -5.3169 35250.3398 35242.7695 27.6022 -20.0326 1.4600 9.1600 627.3200 1.8900 9.1600 485.0800 0.0000 0.0000 142.2400 0.0000 0.0000 0.0000 -26.2300 -26.2300 13.6600 -68.2800 38.3800 1.5000 -9.1700 -9.1700 -30.7100 0.2200 0.0000 209.4300 0.0000 38.3800 1.5000 -84.5000 -84.5000 0.2800 -51.4000 0.0000 -14.1100 -51.2900 -51.2900 48.9400 0.2200 0.0000 0.0000 0.0000 1.5000 19.3230 4.6714 37.7912 -22.4489 0.0000 -0.6908 -16.7969 -54.6836 8.6907 14.9825 19.0558 -1.9210 -2.6139 -0.3074 0.0000 -0.5406 -8.4697 1.1002 2.9679 5.1564 -0.3309 -0.9646 19.8822 9.8578 10.0243 0.0000 0.0000 -346.8710 C00888482 0 25 15.7400 34.0000 294.3560 295.4847 -1.1287 442.0847 443.2124 -1.1276 25.0611 313.5805 295.5233 -8.9896 32.0913 -5.0445 438.4984 443.2124 14.2086 -18.9226 0.0800 0.4700 585.3400 0.0900 0.4700 512.7400 0.0000 0.0000 72.6100 0.0000 0.0000 0.0000 0.2100 0.2100 26.5300 -132.6700 21.6300 4.6900 6.6700 6.6700 -32.9900 0.0000 0.0000 267.6900 1.4900 21.6300 4.6900 29.0000 29.0000 0.9400 23.6900 0.0000 -4.5100 15.4900 15.4900 -17.4400 0.0000 0.1000 0.0000 0.0000 1.1300 -6.6307 1.9362 26.8581 -33.5538 0.0000 -1.8712 -53.0265 -89.1166 6.9393 15.1968 14.4285 -0.3430 -0.1315 0.0000 0.0000 -6.5741 -13.8028 0.8785 3.0104 3.9043 -0.0591 -0.5053 -33.0174 -38.6937 6.2241 0.0000 -0.5478 -434.4330 C00928381 0 25 -4.7400 -47.0000 240.4773 237.7211 2.7563 493.0908 490.3134 2.7774 24.9975 269.5251 237.7179 11.6143 25.3562 -5.1634 494.0770 490.3134 22.8800 -19.1164 0.0000 0.0000 605.3700 0.0000 0.0000 585.1100 0.0000 0.0000 20.2600 0.0000 0.0000 0.0000 4.8600 4.8600 23.7500 -118.7500 15.4300 3.4600 7.2300 7.2300 -26.1200 0.0000 0.0000 216.1900 1.8200 15.4300 3.4600 35.9300 35.9300 0.0000 32.9300 0.0000 -9.3500 27.6700 27.6700 -29.1700 0.0000 0.0000 0.0000 0.0000 0.7500 -8.5106 2.7420 19.0061 -30.2588 0.0000 0.0000 -51.9092 -86.1015 6.6038 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12.0524 -17.8948 0.1800 0.9400 532.7200 0.1300 0.5700 432.9600 0.3800 0.3800 99.7600 0.0000 0.0000 0.0000 11.2700 11.2700 30.5300 -152.6300 13.7700 5.4900 7.8700 7.8700 -27.1200 0.0000 0.0000 225.4900 1.8500 13.7700 5.4900 24.9700 24.9700 0.0000 20.3000 0.0000 -2.9400 24.7700 24.7700 -28.7400 0.0000 0.3000 0.0000 0.0000 2.4400 -6.2814 3.4625 19.1555 -28.8994 0.0000 0.0000 -52.1701 -74.8550 6.5955 7.5900 12.1602 -3.6607 -0.0002 0.0000 0.0000 -6.6501 -11.5939 0.8350 1.5035 3.2905 -0.6305 -0.0547 -29.6749 -24.6405 -1.1333 0.0000 -3.9010 -412.2000 C00959209 0 20 13.1700 175.0000 143.4961 143.7029 -0.2067 198.6169 198.8251 -0.2082 24.0678 178.3942 143.7230 1.7881 37.6892 -4.8062 205.9453 198.8251 25.4367 -18.3165 1.4400 7.8200 542.8600 0.9800 3.3700 342.3900 2.2300 4.4500 199.6700 0.0000 0.0000 0.8000 -0.0800 -0.0800 17.3100 -86.5500 12.7200 4.6700 7.7100 7.7100 -25.1100 0.2200 0.0000 161.3600 0.0000 12.7200 4.6700 -1.9200 -1.9200 0.8100 12.7600 0.0000 -20.2800 -6.6000 -6.6000 -6.1600 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