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 C00373087 0 24 -28.3500 -102.0000 8.8127 -21.2488 30.0615 14.3112 -15.7566 30.0677 24.0454 29.4315 -21.2492 2259.0464 -2203.9062 -4.4594 150.4874 -15.7566 181.4240 -15.1800 34.1800 206.1100 603.0100 24.1600 117.4100 485.9500 75.7700 88.7000 117.0600 0.0000 0.0000 0.0000 8.8200 8.8200 15.2200 -76.0900 0.1600 6.2400 8.4500 8.4500 -14.8500 0.0000 0.0000 116.3000 1.6600 0.1600 6.2400 -3.6300 -3.6300 0.0000 25.9300 0.0000 -39.2800 32.5500 32.5500 -38.8900 0.0000 0.0000 0.0000 1.9700 2.1800 -11.1753 0.0000 0.7314 -11.9068 0.0000 0.0000 -35.9812 -52.5662 1.6814 6.0578 9.2165 -0.3638 -0.0051 -0.0019 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 2.4939 -0.0627 -0.3848 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 -0.5741 0.0000 0.0000 340282346638528859811704183484516925440.0000 C00664599 0 29 -23.0800 -117.0000 25.9648 29.9448 -3.9800 58.0521 62.1037 -4.0516 33.9573 68.3034 29.9552 -9.5442 53.3906 -5.4983 238.2455 62.1037 196.7037 -20.5618 15.7600 96.3600 611.2500 19.2500 86.0100 446.8700 6.3000 10.3500 164.3800 0.0000 0.0000 0.0000 22.4200 22.4200 32.4100 -162.0500 5.8300 4.1600 14.4500 14.4500 -24.4400 0.0100 0.0000 187.4900 1.1800 5.8300 4.1600 34.3500 34.3500 6.5100 33.2800 0.0000 -17.9300 34.9500 34.9500 -37.0700 0.8000 0.0000 0.0000 3.7800 0.3700 -18.2877 0.6690 6.5481 -21.5610 0.0000 -3.9438 -67.3864 -89.0441 5.2391 12.0319 6.6492 -1.5311 -0.7315 0.0000 0.0000 -9.5233 -13.7916 0.6632 2.3834 1.7992 -0.2637 -0.3139 -44.8993 -46.8397 1.9404 0.0000 0.0000 -403.5120 C00668475 0 27 -29.6600 -121.0000 -24.2662 -21.4003 -2.8659 -18.1134 -15.2155 -2.8979 28.5527 1.5097 -21.4029 -17.8570 45.6875 -4.9179 67.8438 -15.2155 101.0762 -18.0170 36.6600 239.8200 654.2500 39.2900 196.5900 500.3600 28.0900 43.2300 153.8900 0.0000 0.0000 0.0000 21.2400 21.2400 27.5900 -137.9700 2.9800 3.3700 14.2300 14.2300 -20.5800 0.3800 0.0000 118.2000 0.0000 2.9800 3.3700 11.9200 11.9200 1.4800 25.4700 0.0000 -24.5800 25.7600 25.7600 -30.2400 1.0000 0.0000 0.0000 3.9300 1.7800 -9.3838 4.1537 2.6633 -12.8608 0.0000 -3.3400 -28.1422 -48.2478 3.0546 11.4718 8.9180 -2.6797 -0.1789 -0.4802 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 2.4132 -0.4615 -0.4346 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 0.4422 0.0000 -0.4826 340282346638528859811704183484516925440.0000 C00673721 0 26 -33.1900 -103.0000 -11.0168 -2.4463 -8.5705 -1.5115 7.0607 -8.5723 13.2816 11.5671 -2.4466 -29.9120 48.6719 -4.7462 113.6973 7.0607 123.4206 -16.7840 33.9500 214.9900 633.2400 37.2300 186.7700 501.6200 21.4400 28.2200 131.6100 0.0000 0.0000 0.0000 11.6400 11.6400 20.9600 -104.7900 1.5900 7.7300 11.4000 11.4000 -20.7200 1.2900 0.0000 93.4300 0.0000 1.5900 7.7300 22.6800 22.6800 7.8100 24.8400 0.0000 -19.2800 27.1800 27.1800 -31.0900 1.2800 0.0000 0.0000 0.0000 3.8700 -7.9941 4.7016 2.1225 -10.5472 0.0000 -4.2710 -31.9427 -46.5574 2.2118 6.2272 12.0823 -3.0419 -0.2247 -2.6400 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 3.2694 -0.5239 -1.3296 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 -3.4165 0.0000 -3.0813 340282346638528859811704183484516925440.0000 C00845695 0 27 -34.9400 -111.0000 -36.1917 -33.2992 -2.8925 -32.9950 -30.0884 -2.9065 30.7934 -1.6966 -33.2990 -57.2594 94.3750 -5.5131 128.3702 -30.0884 178.9185 -20.4598 16.0100 94.8900 592.6800 18.6900 90.5700 484.6200 3.9900 4.3100 108.0700 0.0000 0.0000 0.0000 13.7600 13.7600 19.6700 -98.3500 2.4400 3.4700 14.3600 14.3600 -20.2600 0.9100 0.0000 122.1500 1.0000 2.4400 3.4700 19.5700 19.5700 1.2400 26.7000 0.0000 -18.3700 26.4900 26.4900 -34.4200 1.0000 0.0000 0.0000 7.4500 1.7400 -9.8818 3.6512 2.2275 -12.4206 0.0000 -3.3400 -55.3339 -73.2020 1.7211 10.8147 8.3689 -2.2816 -0.7548 0.0000 0.0000 -7.3503 -11.3379 0.2179 2.1423 2.2646 -0.3930 -0.2442 -38.3930 -29.8910 -7.4351 0.0000 -1.0670 -349.6241 C00850918 0 27 -24.8400 -100.0000 -39.1864 -37.7523 -1.4341 -36.6594 -35.2227 -1.4367 11.9935 -19.2897 -37.7499 -14.6546 38.6719 -5.5571 139.9520 -35.2227 195.7956 -20.6208 15.6800 95.4500 608.5900 14.7100 63.9600 434.8900 18.1300 31.4900 173.7000 0.0000 0.0000 0.0000 22.7900 22.7900 23.4600 -117.3000 0.3000 0.3700 20.0000 20.0000 -20.6700 0.3700 0.0000 154.5400 1.6000 0.3000 0.3700 41.6400 41.6400 0.0000 32.4000 0.0000 -2.9000 44.7900 44.7900 -44.4200 0.3700 0.0000 0.0000 0.0000 0.3700 -15.5500 0.0000 0.9376 -16.1662 0.0000 -0.3215 -52.2122 -67.1086 1.6530 9.7869 7.3812 -3.9160 0.0000 -0.0088 0.0000 -7.1156 -10.3941 0.2093 1.9387 1.9973 -0.6745 -0.1924 -43.5833 -38.2638 -5.3195 0.0000 0.0000 -346.4452 C00872429 0 30 -30.8200 -115.0000 -17.7469 -13.3170 -4.4300 -6.8995 -2.4705 -4.4290 18.2360 10.0581 -13.3192 -26.1494 55.1719 -5.6452 180.0601 -2.4705 203.1257 -20.5951 25.9300 179.1300 690.8900 24.2400 151.5000 624.9100 41.8800 27.6300 65.9800 0.0000 0.0000 0.0000 23.1300 23.1300 27.6600 -138.3200 1.4000 3.1300 20.5300 20.5300 -25.0600 0.0000 0.0000 189.2500 1.0000 1.4000 3.1300 38.1800 38.1800 0.0000 30.7600 0.0000 -4.1100 39.9400 39.9400 -43.0900 0.0000 0.0000 0.0000 0.0000 1.5700 -16.8517 1.0117 1.5065 -19.3699 0.0000 0.0000 -53.2513 -65.9716 2.3867 5.7348 5.0101 -0.3682 -0.0112 -0.0320 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 1.3557 -0.0634 -0.1307 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 -0.4652 0.0000 0.0000 340282346638528859811704183484516925440.0000 C00937609 0 25 -25.2600 -118.0000 -42.2318 -36.2247 -6.0071 -39.8448 -33.7670 -6.0778 15.6996 -4.2575 -36.2199 -74.6085 111.8906 -5.3197 144.6082 -33.7670 197.3650 -18.9898 29.4700 190.9200 647.7400 27.2100 149.8300 550.7200 43.1500 41.0900 95.2200 0.0000 0.0000 1.8100 4.6500 4.6500 12.0600 -60.3100 4.2100 3.2100 6.3900 6.3900 -13.8000 0.9500 0.0000 69.6100 1.1800 4.2100 3.2100 29.8800 29.8800 2.1300 29.7700 0.0000 -13.1800 24.4400 24.4400 -24.4900 1.0000 0.0000 0.0000 0.0000 1.5300 -5.8475 1.5251 4.6459 -8.6786 0.0000 -3.3400 -28.3170 -54.4378 2.6835 20.6187 5.1194 -0.1809 0.0000 -2.1199 0.0000 -3.0726 -8.4316 0.3397 4.0844 1.3853 -0.0312 -0.4193 -26.6308 -19.9564 -1.9902 0.0000 -4.6843 -322.8925 C00950134 0 29 -30.3300 -119.0000 -79.5008 -34.4989 -45.0019 -77.2235 -32.1692 -45.0544 21.2933 -45.3159 -34.4964 -2419.2974 2414.0781 -5.6003 62.1484 -32.1692 114.8564 -20.5388 30.4500 208.2800 684.0300 30.5300 189.1800 619.5800 29.6400 19.1000 64.4500 0.0000 0.0000 0.0000 20.0000 20.0000 25.8600 -129.2900 0.3100 5.5600 18.7300 18.7300 -24.5900 0.9600 0.0000 135.9500 0.0000 0.3100 5.5600 -25.8300 -25.8300 0.1200 31.6900 0.0000 -69.5200 43.4000 43.4000 -44.4300 1.0200 0.0000 0.0000 0.0000 2.0500 -13.8243 2.1195 0.4355 -14.0480 0.0000 -2.3314 -48.8222 -62.9213 2.1060 9.0444 6.9182 -1.7625 -0.0001 -2.2068 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 1.8720 -0.3036 -1.0168 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 -13.3928 0.0000 -1.4196 340282346638528859811704183484516925440.0000 C01002427 0 28 -34.9700 -130.0000 -29.2806 -25.1070 -4.1736 -23.3054 -19.1265 -4.1790 10.9603 12.3740 -25.1078 -59.5635 102.7344 -5.6890 138.7620 -19.1265 179.4680 -21.5795 22.3100 152.8300 685.0400 23.1800 130.6400 563.4700 18.2600 22.2000 121.5800 0.0000 0.0000 0.0000 16.9800 16.9800 23.3600 -116.8200 2.9600 3.4200 12.3100 12.3100 -18.6900 0.0000 0.0000 146.1100 1.5200 2.9600 3.4200 33.4900 33.4900 0.0000 33.7600 0.0000 -12.9300 35.2500 35.2500 -39.5400 0.0100 0.0000 0.0000 0.0000 2.1600 -7.0804 4.2923 3.3563 -14.7289 0.0000 0.0000 -52.4856 -73.9418 2.6797 12.8290 11.7451 -3.1789 -2.6186 0.0000 0.0000 -7.1942 -11.4525 0.3392 2.5413 3.1782 -0.5475 -1.2529 -40.9691 -38.4070 -2.5621 0.0000 0.0000 -403.3002 C01011048 0 27 -30.7800 -85.0000 -33.6376 -28.3356 -5.3021 -31.4951 -26.2159 -5.2792 16.8484 -6.2345 -28.3383 31.5355 -4.8125 -4.6193 81.9170 -26.2159 124.1890 -16.0562 42.3800 286.4100 675.7700 43.0800 272.5400 632.6100 32.1300 13.8700 43.1600 0.0000 0.0000 0.0000 10.4700 10.4700 14.0000 -69.9900 0.4200 3.1000 14.3200 14.3200 -17.8400 0.4000 0.0000 94.3300 0.0000 0.4200 3.1000 25.1000 25.1000 0.2700 24.8300 0.0000 -9.3100 23.9700 23.9700 -24.3400 1.0000 0.0000 0.0000 0.0000 1.6900 -11.5092 0.6563 0.6563 -9.4817 0.0000 -3.3400 -10.6633 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