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 C00038569 0 21 -9.8600 38.0000 92.5819 93.2431 -0.6612 155.3380 155.9986 -0.6606 13.2539 108.0002 93.2964 -10.1044 30.0576 -5.2494 149.4188 155.9986 13.0117 -19.5915 4.1100 22.8000 554.3300 4.7600 22.4200 471.1400 0.4500 0.3800 83.1800 0.0000 0.0000 0.0000 13.3500 13.3500 21.0400 -105.1900 6.1900 1.5000 19.1800 19.1800 -26.8600 0.0000 0.0000 208.0400 1.1500 6.1900 1.5000 12.9900 12.9900 0.0000 26.5400 0.0000 -23.5100 35.3300 35.3300 -39.6700 0.0100 0.0000 0.0000 1.3600 1.5000 -14.1575 0.9989 7.6537 -22.8100 0.0000 0.0000 -48.4708 -77.4105 4.3735 17.4447 8.6539 -1.1162 -0.4162 0.0000 0.0000 -6.1711 -11.9897 0.5537 3.4557 2.3417 -0.1922 -0.3401 -47.3569 -36.2026 -4.3967 0.0000 -6.7575 -420.2138 C00051323 0 25 -2.6600 -176.0000 1190.0200 1190.0098 0.0102 2387.3171 2387.3008 0.0165 23.8836 1204.9281 1190.5057 -3.4585 22.8945 -5.0136 2377.2080 2387.3008 8.5177 -18.6106 1.1000 5.8100 528.8000 1.2500 5.4700 438.0300 0.3800 0.3400 90.7700 0.0000 0.0000 0.0000 25.4000 25.4000 35.6900 -178.4600 9.0000 1.2900 20.9200 20.9200 -31.2100 0.0000 0.0000 245.7900 1.1800 9.0000 1.2900 18.5000 18.5000 0.0000 31.7900 0.0000 -25.2100 45.5900 45.5900 -47.0800 0.0000 0.0000 0.0000 0.0000 0.7500 -17.9338 0.3941 10.4176 -28.7456 0.0000 0.0000 -87.4989 -101.3885 5.6523 4.1931 4.0660 -0.0216 -0.0002 0.0000 0.0000 -13.0609 -15.7036 0.7155 0.8306 1.1002 -0.0037 0.0000 -49.9667 -48.7523 0.6803 0.0000 -1.8947 -488.1993 C00063007 0 25 -1.7000 -53.0000 290.7294 289.1829 1.5465 520.1523 518.5970 1.5553 24.1005 313.9324 289.3808 6.6308 22.9810 -5.0602 516.0241 518.5970 16.6349 -19.2078 2.5700 14.5300 565.0400 2.6900 12.8200 475.9700 1.9200 1.7100 89.0700 0.0000 0.0000 0.0000 18.9400 18.9400 32.2900 -161.4600 12.0600 1.2900 18.2900 18.2900 -31.6500 0.0000 0.0000 249.5200 1.1800 12.0600 1.2900 17.9800 17.9800 0.0000 33.2700 0.0000 -27.7700 41.8900 41.8900 -43.3800 0.0000 0.0000 0.0000 0.0000 0.7500 -16.4773 0.3941 11.7068 -28.5782 0.0000 0.0000 -64.8703 -88.3649 6.2678 12.9507 4.3408 -0.0602 -0.0044 0.0000 0.0000 -9.2105 -13.6864 0.7935 2.5654 1.1746 -0.0104 -0.0472 -49.1704 -50.4446 5.0743 0.0000 -3.8001 -494.9888 C00063008 0 25 11.9300 135.0000 258.3215 257.2172 1.1043 434.3020 433.1929 1.1091 32.3355 278.9485 257.3462 4.4309 22.2446 -5.0733 427.7500 433.1930 13.1980 -18.6410 0.6800 3.5800 528.1500 0.8100 3.5800 443.9700 0.0000 0.0000 84.1800 0.0000 0.0000 0.0000 10.5300 10.5300 31.2800 -156.3800 18.1000 2.6400 12.1800 12.1800 -32.9200 0.1100 0.0000 257.4000 1.1800 18.1000 2.6400 10.7300 10.7300 0.0000 25.1700 0.0000 -23.8800 19.8500 19.8500 -21.0100 0.1100 0.0000 0.0000 0.0000 0.7500 -9.3701 0.3941 19.4471 -29.2113 0.0000 0.0000 -66.9077 -84.1369 6.5972 6.5507 4.0813 0.0000 0.0000 0.0000 0.0000 -9.7943 -13.0315 0.8352 1.2976 1.1044 0.0000 0.0000 -36.0200 -46.5771 14.0554 0.0000 -3.4983 -467.3029 C00068958 0 22 -11.2700 -102.0000 49.4235 48.2379 1.1855 90.5966 89.3929 1.2037 27.1052 68.1873 48.2476 8.1435 17.0981 -5.3019 83.3808 89.3929 13.4123 -19.4243 8.5800 50.3500 587.0400 8.8100 50.3500 571.6400 0.0000 0.0000 15.4000 0.0000 0.0000 0.0000 26.7200 26.7200 36.5000 -182.4800 6.5700 3.2100 25.7800 25.7800 -35.5600 0.0000 0.0000 257.1100 0.0000 6.5700 3.2100 30.7700 30.7700 0.0000 31.4300 0.0000 -12.4500 38.8400 38.8400 -46.7800 0.0000 0.0000 0.0000 7.5700 0.1900 -19.6570 1.1897 8.5749 -29.4216 0.0000 0.0000 -53.7767 -80.5838 5.0121 12.4348 9.5585 -0.1620 -0.0363 0.0000 0.0000 -6.8836 -12.4812 0.6345 2.4632 2.5865 -0.0279 -0.0587 -47.0249 -52.1105 6.4154 0.0000 -1.3298 -419.9515 C00103028 0 20 -14.3800 -72.0000 53.2977 54.1239 -0.8262 92.0418 92.8710 -0.8292 32.6089 64.4589 54.1326 -6.7493 22.0249 -4.9493 80.6196 92.8710 5.9936 -18.2450 1.8400 9.6400 524.5600 1.9800 9.6400 487.4400 0.0000 0.0000 37.1100 0.0000 0.0000 0.0000 12.4200 12.4200 17.4100 -87.0600 5.0000 0.0000 17.6100 17.6100 -22.6100 0.0000 0.0000 171.0000 1.1300 5.0000 0.0000 4.6300 4.6300 0.0000 27.6900 0.0000 -33.4400 38.7600 38.7600 -38.7600 0.0000 0.0000 0.0000 0.0000 0.0000 -16.7735 0.3556 4.7865 -21.9156 0.0000 0.0000 -66.0525 -86.3393 3.4551 9.5438 9.3937 -2.0505 -0.0552 0.0000 0.0000 -8.8869 -13.3727 0.4374 1.8906 2.5419 -0.3532 -0.0309 -40.1263 -40.5359 1.7146 0.0000 -1.3050 -394.6992 C00108915 0 23 -11.4000 -163.0000 135.9946 135.7081 0.2866 221.6988 221.4086 0.2902 13.4880 155.0328 135.7621 -2.2636 26.6172 -5.0828 215.2478 221.4086 13.8221 -19.9829 2.6000 14.2200 545.8300 0.0600 0.1900 297.9100 5.6600 14.0300 247.9200 0.0000 0.0000 0.0000 2.9300 2.9300 21.5700 -107.8600 13.4200 5.2200 4.7300 4.7300 -24.8400 0.0000 0.0000 165.5000 0.0000 14.9000 5.2200 19.9500 19.9500 0.0000 24.2500 0.0000 -13.4000 5.6300 5.6300 -21.8200 0.0000 0.0000 0.0000 12.5700 1.8100 1.7405 5.9174 12.6398 -16.8166 0.0000 0.0000 -33.3711 -72.1665 5.9277 16.8575 16.6252 -0.5979 -0.0170 0.0000 0.0000 -2.7087 -11.1775 0.7504 3.3394 4.4987 -0.1030 -0.0167 -32.3677 -33.9133 1.5456 0.0000 0.0000 -380.6037 C00122389 0 25 -8.3000 -48.0000 17.2922 16.3172 0.9750 40.8512 39.8687 0.9825 26.5938 30.4181 16.3168 5.6532 13.6377 -5.1896 30.2131 39.8687 9.6168 -19.2724 25.4800 168.3500 660.6000 25.6700 160.1500 623.8300 22.3100 8.2000 36.7700 0.0000 0.0000 0.0000 10.8700 10.8700 19.1600 -95.8100 7.2700 1.0300 16.7700 16.7700 -25.0600 0.1200 0.0000 189.7000 1.1700 7.2700 1.0300 3.5800 3.5800 1.8600 25.7700 0.0000 -33.7200 26.3100 26.3100 -28.3800 0.6000 0.0000 0.0000 1.8100 1.0300 -12.8054 1.5556 8.2343 -19.8241 0.0000 -2.7713 -19.3472 -42.1971 3.4706 15.0062 5.3742 -0.7996 -0.2015 0.0000 0.0000 -2.1061 -6.5357 0.4394 2.9726 1.4542 -0.1377 -0.2989 -31.7980 -30.3418 -1.4562 0.0000 0.0000 -332.2679 C00133936 0 21 -0.0800 -6.0000 118.0979 115.5974 2.5005 210.0258 207.5117 2.5141 116.1006 143.0009 115.6079 10.9572 21.7759 -5.3400 205.9225 207.5117 18.2136 -19.8029 1.1900 6.8200 571.7500 1.2600 6.8200 540.1900 0.0000 0.0000 31.5600 0.0000 0.0000 0.0000 8.9500 8.9500 23.4300 -117.1600 10.6300 3.8600 13.5700 13.5700 -28.0600 0.0000 0.0000 225.4300 1.4800 10.6300 3.8600 -75.5200 -75.5200 0.0000 23.0600 0.0000 -107.2300 29.5800 29.5800 -35.4900 0.0000 0.0000 0.0000 0.3700 2.7700 -13.7709 0.6342 9.7717 -24.1768 0.0000 0.0000 -52.2373 -73.0946 4.4861 9.9235 8.7971 -2.3123 -0.0372 0.0000 0.0000 -6.8054 -11.3213 0.5679 1.9658 2.3804 -0.3983 0.0000 -35.7786 -40.6949 2.5955 0.0000 2.3208 -406.4215 C00143667 0 16 -25.2900 -78.0000 -24.2550 -23.2790 -0.9760 -16.7966 -15.8113 -0.9853 14.5517 -16.1037 -23.2808 -9.2644 20.7544 -4.3128 -25.4137 -15.8113 5.6723 -15.2746 2.9200 12.6500 432.7500 3.2400 12.6500 389.9500 0.0000 0.0000 42.8000 0.0000 0.0000 0.0000 20.1700 20.1700 21.6400 -108.2000 1.4700 0.0000 18.1600 18.1600 -19.6300 0.0000 0.0000 120.9500 0.0000 1.4700 0.0000 27.5000 27.5000 0.0000 27.8300 0.0000 -10.7600 44.1600 44.1600 -42.1300 0.0000 0.6800 0.0000 0.0000 0.0000 -15.2421 0.0000 1.2893 -16.5313 0.0000 0.0000 -67.6368 -81.8083 1.1802 6.8371 7.7366 -1.4861 -0.0962 0.0000 0.0000 -9.3592 -12.6709 0.1494 1.3544 2.0935 -0.2560 -0.0296 -40.0830 -36.0011 -0.1121 0.0000 -3.9699 -348.6783 C00166541 0 14 -25.3600 -83.0000 -0.3302 -0.4765 0.1464 16.0079 15.8463 0.1616 2.5997 6.5186 -0.4788 0.0690 10.7563 -3.8279 7.3564 15.8463 6.4500 -14.9399 5.3800 21.0000 390.7300 1.4100 1.5700 111.7400 6.9600 19.4300 278.9900 0.0000 0.0000 0.0000 22.7800 22.7800 24.7400 -123.7100 0.4000 1.5700 18.0600 18.0600 -20.0200 0.0700 0.0000 144.2200 1.0000 0.4000 1.5700 23.1800 23.1800 0.0000 19.1700 0.0000 -3.1700 37.0700 37.0700 -43.2900 0.0700 0.0000 0.0000 5.3100 0.5600 -13.5298 1.1911 0.2753 -14.9962 0.0000 0.0000 -56.4026 -68.0394 1.4889 6.2223 4.5596 -0.1347 0.0000 -0.4993 0.0000 -8.4096 -10.5383 0.1885 1.2326 1.2338 -0.0232 -0.5030 -38.1295 -34.6912 -3.4382 0.0000 0.0000 -252.1065 C00171368 0 17 -24.2700 -113.0000 -24.6452 -24.8302 0.1850 -17.7478 -17.9331 0.1853 8.7905 -16.6439 -24.8311 2.4222 10.2861 -4.5211 -28.8860 -17.9331 5.0063 -15.9592 2.9700 14.2000 478.4600 3.2800 14.0300 427.2000 0.3300 0.1700 51.2600 0.0000 0.0000 0.0000 27.6000 27.6000 28.3800 -141.8800 0.0200 0.7500 29.2200 29.2200 -30.0000 0.0000 0.0000 209.5400 0.0000 0.0200 0.7500 44.1000 44.1000 0.0000 34.7900 0.0000 -3.7300 53.4000 53.4000 -54.9000 0.0000 0.0000 0.0000 0.0000 0.7500 -22.2202 0.0000 0.4972 -22.7175 0.0000 0.0000 -83.9794 -91.8269 1.8089 1.6121 4.4265 0.0000 0.0000 0.0000 0.0000 -12.4765 -14.2226 0.2290 0.3193 1.1978 0.0000 0.0000 -52.2913 -53.1181 0.8268 0.0000 0.0000 -338.3202 C00184445 0 23 -8.6300 3.0000 110.9144 111.7988 -0.8844 150.2476 151.1295 -0.8820 7.3145 126.8967 111.8129 -8.4061 28.4375 -4.9475 142.7442 151.1295 10.3852 -18.7705 1.9500 10.6800 548.1000 1.6500 6.5500 398.1900 2.7500 4.1300 149.9200 0.0000 0.0000 0.0000 16.8300 16.8300 33.0200 -165.1000 14.7300 1.4600 7.8600 7.8600 -24.2800 0.0000 0.0000 182.5200 1.0000 14.9600 1.4600 32.3400 32.3400 0.1400 23.9700 0.0000 -0.7600 29.7000 29.7000 -29.7000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.3103 2.4988 14.3200 -20.1291 0.0000 0.0000 -47.1994 -69.9472 6.2897 10.5218 8.8750 -2.7080 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0.0000 0.0000 0.0000 2.6300 -26.4849 1.3992 3.8061 -31.6902 0.0000 0.0000 -84.2889 -105.5655 4.5385 12.4060 4.3320 0.0000 0.0000 0.0000 0.0000 -12.1462 -16.3505 0.5746 2.4576 1.1722 0.0000 0.0000 -64.4624 -65.5060 1.0435 0.0000 0.0000 -511.5656 C00209381 0 17 -26.3800 -96.0000 -25.2537 -25.0690 -0.1846 -20.5984 -20.4093 -0.1892 1.9229 -16.5926 -25.0684 -4.2907 17.2798 -4.5133 -27.6513 -20.4093 10.4643 -17.7064 2.5600 11.7700 460.1800 2.5300 9.6900 383.7200 2.7100 2.0700 76.4600 0.0000 0.0000 0.0000 22.2800 22.2800 23.7100 -118.5500 1.4300 0.0000 19.1600 19.1600 -20.5900 0.0000 0.0000 150.9900 1.0000 1.4300 0.0000 39.6500 39.6500 0.0000 30.8100 0.0000 -2.7200 40.6200 40.6200 -40.6200 0.0000 0.0000 0.0000 0.0000 0.0000 -16.3314 0.0000 1.9410 -18.2724 0.0000 0.0000 -54.8195 -76.4173 2.2299 7.6557 12.0485 -0.3359 -0.0003 0.0000 0.0000 -6.8498 -11.8359 0.2823 1.5165 3.2603 -0.0578 -0.0152 -38.5875 -34.5034 0.4648 0.0000 -4.5488 -365.4144 C00214299 0 23 -8.7400 -56.0000 3.1624 3.3486 -0.1862 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