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 C00137166 0 23 -36.1700 -120.0000 -34.6182 -29.6688 -4.9494 -30.9088 -25.9554 -4.9535 6.8437 -23.2066 -29.6753 -40.5315 51.5706 -4.5703 -35.2054 -25.9554 6.8738 -16.1239 29.1900 173.4800 594.4000 30.1000 173.1300 575.1400 1.7700 0.3400 19.2500 0.0000 0.0000 0.0000 16.7200 16.7200 18.6100 -93.0400 0.9600 0.9300 15.8200 15.8200 -17.7100 0.6500 0.0000 113.1900 1.2500 0.9600 0.9300 19.2200 19.2200 0.2000 32.9200 0.0000 -26.2400 40.0200 40.0200 -39.8600 0.6800 0.0000 0.0000 0.0000 0.9300 -12.4998 0.4480 0.4290 -12.6416 0.0000 -0.7352 -45.6414 -61.4052 2.0127 11.4293 13.4024 -7.1604 -1.0256 -2.8946 0.0000 -5.9060 -9.5107 0.2548 2.2641 3.6266 -1.2333 -1.3074 -38.3019 -30.1333 -2.4202 0.0000 -5.7483 -329.4446 C00568723 0 24 -33.7600 -144.0000 -17.2030 -15.1270 -2.0761 -5.0905 -3.0174 -2.0731 48.9540 -0.8016 -15.1337 -24.5656 43.8267 -4.9290 -7.8045 -3.0174 12.6066 -17.3937 21.9500 129.2500 588.8400 21.9200 114.4000 521.9100 22.1900 14.8500 66.9200 0.0000 0.0000 0.0000 8.2400 8.2400 19.5400 -97.7000 3.7200 7.5800 6.9900 6.9900 -18.2900 0.0000 0.0000 131.3800 1.0000 3.7200 7.5800 15.8900 15.8900 0.0000 32.2400 0.0000 -28.4300 22.5000 22.5000 -44.7100 0.0000 0.0000 0.0000 16.5900 2.8100 -8.1337 3.3860 3.0803 -14.6000 0.0000 0.0000 -49.7329 -67.4167 2.4502 10.2600 8.6131 -3.0688 -0.5707 0.0000 0.0000 -6.8328 -10.4418 0.3102 2.0324 2.3307 -0.5286 -0.5357 -40.8106 -40.5236 0.5247 0.0000 -0.8118 -370.2872 C00695539 0 36 -41.2700 -160.0000 -48.3247 -41.4068 -6.9179 -44.2072 -37.2603 -6.9468 17.9305 -27.4323 -41.4198 -54.6638 74.6384 -5.9872 -47.9743 -37.2603 11.8941 -22.6081 32.9000 276.5100 840.5600 36.1500 268.6700 743.2900 8.0600 7.8400 97.2700 0.0000 0.0000 0.0000 23.9900 23.9900 26.9400 -134.7100 0.9900 1.9600 13.9200 13.9200 -16.8800 0.6800 0.0000 154.3600 3.4900 0.9900 1.9600 27.9500 27.9500 0.1200 39.4200 0.0000 -26.3800 54.8900 54.8900 -56.4400 0.7900 0.0000 0.0000 0.0000 1.9600 -11.9220 4.7787 1.6272 -17.0299 0.0000 -1.2980 -46.5412 -70.1760 2.3466 13.9825 9.4156 -0.7495 -0.2303 -1.1300 0.0000 -6.1740 -10.8692 0.2971 2.7698 2.5478 -0.1291 -0.7903 -53.2395 -40.3259 -11.3772 0.0000 -1.5363 -462.3857 C00754403 0 34 -29.2500 -174.0000 -10.0910 -11.5589 1.4680 13.8235 12.3798 1.4437 2969.1262 13.4204 -11.5664 137.0447 -106.4912 -5.5668 12.5792 12.3798 19.4664 -19.2670 27.7500 204.8300 737.9900 28.5400 204.8300 717.7000 0.0000 0.0000 20.2900 0.0000 0.0000 0.0000 11.4700 11.4700 21.2600 -106.2900 4.1600 5.6300 8.2500 8.2500 -18.0300 0.6300 0.0000 115.4000 1.1900 4.1600 5.6300 -196.5500 -196.5500 0.0000 32.5800 0.0000 -241.3500 32.6400 32.6400 -44.0200 0.6500 0.0000 0.0000 12.9600 0.1900 -9.6693 1.5930 3.7183 -14.7868 0.0000 -0.1938 -47.2863 -70.9617 2.5699 17.6566 17.5547 -8.7312 -0.0178 -5.3567 0.0000 -5.4883 -10.9909 0.3253 3.4976 4.7502 -1.5038 -1.5667 -48.4828 -37.2701 -11.2127 0.0000 0.0000 -401.4854 C01021764 0 24 -37.6600 -102.0000 -19.0440 -12.3738 -6.6702 -11.7781 -5.0982 -6.6800 6.7362 -3.2889 -12.3715 -54.9396 68.8813 -4.8592 -11.7216 -5.0982 11.3678 -17.9912 26.3500 160.0800 607.6200 22.2000 71.3400 321.3300 31.0000 88.7400 286.2900 0.0000 0.0000 0.0000 16.3200 16.3200 22.4300 -112.1500 2.8200 3.2800 9.6400 9.6400 -15.7400 1.0000 0.0000 95.5000 1.6600 2.8200 3.2800 10.9800 10.9800 1.3000 25.3000 0.0000 -25.1100 29.6700 29.6700 -29.1100 1.0600 0.0000 0.0000 0.0000 1.3100 -7.9994 2.8277 2.5187 -10.1384 0.0000 -3.2074 -30.3914 -47.7138 2.8798 9.0176 15.1468 -6.9621 -1.6041 -1.1556 0.0000 -4.7448 -7.3902 0.3646 1.7863 4.0987 -1.1991 -2.4051 -30.5253 -21.2902 -9.2351 0.0000 0.0000 -308.7775 C01560989 0 34 -42.0300 -112.0000 -15.1773 -12.2731 -2.9041 5.8270 8.7855 -2.9585 28.5604 -0.6439 -12.2842 96.7718 -79.6235 -5.5080 3.0854 8.7855 13.6730 -19.3731 33.3500 258.4700 775.1100 33.7900 254.5700 753.4900 18.0500 3.9000 21.6200 0.0000 0.0000 0.0000 27.0800 27.0800 27.4800 -137.4200 0.0400 0.3600 21.3000 21.3000 -21.7100 1.1000 0.0000 164.9700 2.6300 0.0400 0.3600 -1.7400 -1.7400 3.5800 38.8900 0.0000 -58.7900 61.5300 61.5300 -57.4200 1.6100 0.0000 0.0000 0.0000 0.3600 -21.4149 0.4055 0.0134 -17.0849 0.0000 -4.7488 -51.2945 -73.0371 2.4809 21.7320 7.6373 -7.7472 -0.2208 -2.1396 0.0000 -7.6502 -11.3124 0.3141 4.3049 2.0666 -1.3343 -1.6892 -66.7594 -43.3513 -23.4081 0.0000 0.0000 -410.0317 C01590356 0 32 -37.0500 -129.0000 -38.5103 -32.4787 -6.0316 -32.9344 -26.8968 -6.0376 6.1433 -24.4037 -32.4810 62.8214 -49.7808 -4.9633 -34.2152 -26.8968 9.8450 -17.1634 40.5800 316.4200 779.6800 40.5800 311.4700 767.5800 40.9400 4.9600 12.1000 0.0000 0.0000 0.0000 19.9900 19.9900 22.7800 -113.9000 0.9100 1.8800 20.2300 20.2300 -23.0200 0.9800 0.0000 121.8300 0.0000 0.9100 1.8800 35.2500 35.2500 0.6200 33.5100 0.0000 -11.4500 40.4700 40.4700 -41.0500 1.0600 0.0000 0.0000 0.0000 1.8800 -13.9511 1.3610 0.2367 -13.7840 0.0000 -1.7648 -39.1900 -58.6969 1.5588 17.0766 10.5943 -5.7840 0.0000 -3.9388 0.0000 -5.0797 -9.0913 0.1973 3.3828 2.8668 -0.9962 -1.4391 -44.8091 -34.8825 -9.9266 0.0000 0.0000 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16.4900 16.4900 22.2400 -111.2000 1.2000 4.5500 9.3100 9.3100 -15.0600 0.1100 0.0000 142.5100 2.9200 1.2000 4.5500 44.4700 44.4700 0.0000 33.9100 0.0000 -2.1600 48.5100 48.5100 -49.7200 0.1100 0.0000 0.0000 0.0000 0.7800 -11.8169 2.2908 1.7204 -15.8105 0.0000 -0.0175 -44.5216 -68.8476 2.4775 16.1955 7.0395 -0.1100 0.0000 -1.2765 0.0000 -5.8903 -10.6635 0.3136 3.2082 1.9048 -0.0189 -0.6346 -46.5896 -41.4441 -5.1456 0.0000 0.0000 -371.3567 C01625718 0 27 -34.1200 -149.0000 -17.2135 -13.5386 -3.6749 -7.8723 -4.1847 -3.6876 25.8714 0.1271 -13.5429 -37.0647 55.7517 -5.0170 -9.4592 -4.1847 12.6625 -17.9369 24.9700 152.8300 612.1300 23.2000 121.1000 521.9600 35.1900 31.7300 90.1700 0.0000 0.0000 0.0000 17.9900 17.9900 23.8000 -119.0200 1.7300 4.0900 6.8300 6.8300 -12.6500 0.1000 0.0000 122.1800 2.9200 1.7300 4.0900 32.5100 32.5100 0.3400 31.3000 0.0000 -10.8700 40.4900 40.4900 -45.6200 0.1600 0.0000 0.0000 3.3000 1.1600 -9.8360 2.5367 1.3770 -13.3782 0.0000 -0.3715 -62.1006 -76.7398 2.1841 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