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 C00674430 0 30 -27.9200 -101.0000 9.3972 -25.5975 34.9948 16.4837 -18.5105 34.9942 73.1276 34.4207 -25.5978 2392.0513 -2326.2188 -5.8139 127.9731 -18.5105 168.4495 -21.9659 24.7400 171.5100 693.1600 21.3600 131.4600 615.3800 51.4800 40.0400 77.7900 0.0000 0.0000 0.0000 2.7200 2.7200 16.1500 -80.7500 1.2300 12.2100 4.7700 4.7700 -18.2000 0.0000 0.0000 148.4100 1.8100 1.2300 12.2100 10.2400 10.2400 0.0000 31.3700 0.0000 -32.8900 29.8200 29.8200 -43.0400 0.0000 0.0000 0.0000 7.9600 2.6300 -14.6193 1.2783 0.9965 -16.8941 0.0000 0.0000 -40.5922 -64.0519 2.3456 16.3730 4.7423 0.0000 0.0000 -0.0012 0.0000 -5.1082 -9.9207 0.2969 3.2434 1.2832 0.0000 -0.0111 -41.4665 -40.7124 1.5059 0.0000 -2.2600 -378.8956 C00674432 0 30 -28.5500 -104.0000 8.2248 -23.9540 32.1788 12.7738 -19.4083 32.1820 34.1457 34.3168 -23.9565 2268.3689 -2204.3281 -5.7674 141.9628 -19.4083 182.6953 -21.3243 24.2900 172.5600 710.4800 18.1200 111.1300 613.4600 63.3200 61.4400 97.0300 0.0000 0.0000 0.0000 8.2200 8.2200 17.8400 -89.1800 0.0000 9.6100 10.4200 10.4200 -20.0300 0.0000 0.0000 164.0400 1.8100 0.0000 9.6100 32.6700 32.6700 0.0000 32.1800 0.0000 -11.5700 35.5500 35.5500 -51.2400 0.0000 0.0000 0.0000 10.8100 2.4400 -18.1223 0.0000 0.0000 -18.1223 0.0000 0.0000 -51.8675 -73.0365 1.6305 13.6870 5.8515 0.0000 0.0000 0.0000 0.0000 -6.8112 -11.3123 0.2064 2.7113 1.5834 0.0000 0.0000 -48.3459 -44.2078 -1.7102 0.0000 -2.4279 -405.6515 C00677265 0 29 -33.7600 -124.0000 -43.3989 -41.5075 -1.8913 -39.4765 -37.5757 -1.9009 31.7065 -8.0986 -41.4997 -26.1151 65.8750 -6.3587 69.7939 -37.5757 133.0979 -25.7283 17.4300 126.7500 726.9800 22.6500 117.1800 517.2500 4.5800 9.5700 208.9200 0.0000 0.0000 0.8000 15.0100 15.0100 20.8700 -104.3700 0.1800 5.6900 17.9000 17.9000 -23.7600 0.0000 0.0000 193.9500 1.7200 0.1800 5.6900 29.8300 29.8300 0.3600 38.9600 0.0000 -24.1000 40.4800 40.4800 -55.9300 0.0000 0.0000 0.0000 7.5400 3.9600 -15.8856 4.7568 0.1122 -20.7545 0.0000 0.0000 -58.0578 -89.6173 2.5538 21.1468 8.0221 -0.1047 -0.0586 0.0000 0.0000 -7.5342 -13.8804 0.3233 4.1890 2.1707 -0.0180 -0.3188 -52.8182 -51.4963 -1.3219 0.0000 0.0000 -483.5347 C00702694 0 35 -21.8200 -100.0000 67.7192 30.4942 37.2250 116.4194 79.1851 37.2344 22.9382 93.4617 30.4928 2391.2268 -2322.0938 -6.1640 250.4607 79.1851 194.7291 -23.4535 33.1900 270.5100 815.0900 30.5600 212.1700 694.2000 48.2600 58.3500 120.8900 0.0000 0.0000 0.0000 11.6400 11.6400 17.8900 -89.4600 4.1800 2.0700 14.9900 14.9900 -21.2400 0.0000 0.0000 170.6000 1.6400 4.1800 2.0700 2.6700 2.6700 0.0000 23.8500 0.0000 -30.1200 38.4400 38.4400 -42.5700 0.0000 0.0000 0.0000 0.0000 2.0700 -12.9810 1.6229 2.7990 -17.4029 0.0000 0.0000 -37.8582 -51.4347 2.0524 8.0280 3.9654 -0.4692 0.0000 0.0000 0.0000 -5.2210 -7.9665 0.2598 1.5903 1.0730 -0.0808 -0.0968 -38.3805 -39.2987 0.9182 0.0000 0.0000 -357.2433 C00738649 0 33 -36.2600 -107.0000 32.9157 33.9171 -1.0014 74.9392 75.9487 -1.0095 142.3659 97.7825 33.9252 -4.3918 75.5000 -7.2508 209.2324 75.9487 161.2776 -27.9939 11.0700 90.4200 817.1200 11.4900 90.2500 785.5700 0.5200 0.1700 31.5400 0.0000 0.0000 0.0000 13.7800 13.7800 28.2700 -141.3700 5.5000 9.0000 22.1100 22.1100 -36.6000 1.2000 0.0000 263.3000 1.4400 5.5000 9.0000 -78.7900 -78.7900 0.1600 38.2900 0.0000 -131.6000 42.1600 42.1600 -64.3600 1.2300 0.0000 0.0000 19.5200 3.1900 -20.1452 4.1482 5.7648 -27.6816 0.0000 -2.3766 -73.1167 -108.0661 5.1723 29.4348 7.8844 -2.1551 -5.3870 0.0000 0.0000 -10.2071 -16.7378 0.6548 5.8308 2.1335 -0.3712 -1.7172 -65.4724 -60.6343 -4.8381 0.0000 0.0000 -563.9733 C00754270 0 27 -28.3300 -136.0000 28.8665 -14.4038 43.2703 40.1965 -3.0829 43.2794 25.8354 51.6663 -14.4035 2640.2856 -2568.8594 -5.3564 189.2421 -3.0829 212.9707 -20.6457 21.2100 133.4700 629.3000 18.9000 93.1600 493.0200 29.5800 40.3100 136.2800 0.0000 0.0000 0.0000 14.0600 14.0600 16.0100 -80.0400 1.2000 0.7500 14.9200 14.9200 -16.8600 0.0000 0.0000 138.2200 1.8700 1.2000 0.7500 21.7000 21.7000 1.0000 29.5800 0.0000 -19.9700 39.8400 39.8400 -44.5900 0.0000 0.0000 0.0000 3.2500 0.7500 -13.2124 0.0000 1.4414 -14.6348 0.0000 -0.0190 -38.1874 -67.4223 2.4964 18.9248 8.0828 -0.0004 0.0000 -0.2688 0.0000 -4.5847 -10.4427 0.3160 3.7489 2.1872 -0.0001 -0.3940 -46.7915 -37.9398 -5.2409 0.0000 -3.6108 -366.9279 C00826222 0 22 -37.5400 -114.0000 27.5458 -26.4964 54.0422 34.4835 -19.5541 54.0376 4.6679 78.8875 -26.4966 2903.3801 -2792.3594 -5.6366 157.0173 -19.5541 198.0309 -21.4595 3.4800 20.3700 584.8400 4.3800 17.6100 402.5500 1.5300 2.7600 180.2800 0.0000 0.0000 2.0100 20.9900 20.9900 26.6300 -133.1300 2.8300 2.8000 14.6000 14.6000 -20.2300 0.0000 0.0000 164.3300 1.7500 2.8300 2.8000 48.7900 48.7900 0.0000 39.3200 0.0000 -5.2800 43.2700 43.2700 -45.8800 0.0000 1.0000 0.0000 0.0000 2.8000 -17.5464 2.1694 2.9491 -20.4896 0.0000 -2.1752 -71.3109 -89.0537 2.9154 7.9893 10.5117 -1.6844 -1.9893 0.0000 0.0000 -10.5257 -13.7931 0.3691 1.5826 2.8444 -0.2901 -1.2387 -48.2440 -40.1692 -1.8918 0.0000 -6.1830 -416.7162 C00869790 0 33 -32.3400 -80.0000 -17.1078 -20.2931 3.1853 -5.9192 -9.0930 3.1737 42.2688 12.7381 -20.2942 96.7721 -57.3750 -6.3649 114.4687 -9.0930 147.8049 -24.2432 17.3300 131.2300 757.2400 22.2000 125.6200 565.7900 2.9300 5.6100 191.4500 0.0000 0.0000 0.0000 12.7400 12.7400 24.2600 -121.3200 3.2500 8.2700 3.3400 3.3400 -18.9900 0.9200 0.0000 135.9900 2.1400 7.3800 8.2700 30.1800 30.1800 0.5800 34.1100 0.0000 -17.3000 19.5700 19.5700 -34.1500 1.0000 0.0000 0.0000 15.3300 1.1300 3.2767 8.9526 13.6247 -15.9605 0.0000 -3.3400 -49.1588 -71.6388 3.8507 13.6996 4.9428 -0.0001 -0.0130 0.0000 0.0000 -6.6237 -11.0958 0.4875 2.7138 1.3375 -0.0000 -0.0667 -36.7058 -27.1956 -3.1139 0.0000 -6.3962 -443.1515 C01050396 0 28 -43.9500 -150.0000 95.9923 45.2065 50.7857 153.6775 102.8787 50.7987 26.8028 134.2534 45.2046 2857.5671 -2762.0312 -6.4871 335.9648 102.8787 258.2463 -25.1602 8.2900 56.8000 685.3900 8.3100 47.8800 575.9400 8.1500 8.9200 109.4500 0.0000 0.0000 0.0000 24.2400 24.2400 28.7500 -143.7600 1.5700 2.9400 22.1400 22.1400 -26.6500 0.0000 0.0000 223.0700 1.9300 1.5700 2.9400 8.4500 8.4500 0.0000 36.7500 0.0000 -42.0800 61.2400 61.2400 -64.1200 0.0000 1.0000 0.0000 0.0000 2.9400 -20.7379 2.1969 1.6791 -24.6138 0.0000 0.0000 -77.9274 -108.3931 3.0863 18.4980 9.3592 -0.4105 -0.0662 -0.0013 0.0000 -10.4528 -16.7885 0.3907 3.6643 2.5325 -0.0707 -0.1812 -59.5390 -53.1969 -2.8359 0.0000 -3.5062 -512.0096 C01066200 0 30 -34.2200 -130.0000 -33.4670 -33.1781 -0.2890 -29.4969 -29.1991 -0.2978 7.5399 -2.0703 -33.1777 44.2047 -7.7344 -5.3629 134.6374 -29.1991 184.3951 -20.5586 37.0900 284.7500 767.7300 36.3800 211.0100 579.9900 39.2800 73.7500 187.7400 0.0000 0.0000 0.0000 20.3300 20.3300 22.4700 -112.3300 0.4500 1.6900 14.9300 14.9300 -17.0700 0.0000 0.0000 137.1000 1.7400 0.4500 1.6900 33.6600 33.6600 0.0500 32.7000 0.0000 -11.3600 46.6500 46.6500 -49.7800 0.0800 0.0000 0.0000 0.0000 1.6900 -11.8531 2.7263 0.8859 -14.3944 0.0000 -1.0709 -37.5811 -63.5746 1.8773 14.3193 9.8092 -0.0123 0.0000 0.0000 0.0000 -4.1203 -9.8468 0.2377 2.8366 2.6543 -0.0021 0.0000 -46.1950 -42.6103 -3.5847 0.0000 0.0000 -398.7064 C01118328 0 27 -34.8600 -82.0000 43.3814 -9.4353 52.8167 57.9950 5.1541 52.8408 3602.6011 92.8237 -9.4400 2870.3860 -2762.3750 -5.7474 209.4025 5.1541 226.5459 -22.2976 8.9300 54.2700 607.4000 8.0600 37.1900 461.2500 11.6900 17.0800 146.1500 0.0000 0.0000 0.0000 7.0700 7.0700 26.2400 -131.2200 4.6500 14.5300 7.3200 7.3200 -26.4900 0.0000 0.0000 222.0300 1.9400 4.6500 14.5300 -117.7900 -117.7900 0.0000 38.1700 0.0000 -170.2700 -18.5800 -18.5800 -48.6100 0.0000 0.0000 0.0000 61.2000 3.0000 -13.0925 5.9483 6.2889 -23.7290 0.0000 -1.6006 -45.7376 -84.6752 5.0377 27.5407 6.3951 -0.0359 0.0000 0.0000 0.0000 -5.2973 -13.1149 0.6377 5.4556 1.7305 -0.0062 0.0000 -47.8012 -49.8498 2.0486 0.0000 0.0000 -463.4405 C01229761 0 27 -37.3800 -130.0000 23.3151 -34.5169 57.8320 29.3234 -28.5518 57.8753 8.2974 70.6584 -34.5120 2934.0618 -2822.9219 -5.9696 206.8003 -28.5518 258.3162 -22.9641 14.7000 98.4700 669.7500 16.3400 91.5300 560.2400 6.3300 6.9400 109.5100 0.0000 0.0000 0.0000 21.8200 21.8200 26.2100 -131.0300 2.6900 1.6900 21.9200 21.9200 -26.3000 0.3600 0.0000 197.1700 1.3500 2.6900 1.6900 48.1100 48.1100 1.3700 38.6100 0.0000 -6.3500 51.3300 51.3300 -49.1500 1.8600 0.0000 0.0000 0.0000 1.6900 -17.9058 3.2131 4.0803 -21.7405 0.0000 -3.4587 -49.2528 -76.5178 4.0035 16.5137 7.0547 -0.0086 -0.2982 0.0000 0.0000 -6.2696 -11.8515 0.5068 3.2712 1.9090 -0.0015 -0.1037 -52.2722 -39.5262 -9.3163 0.0000 -3.4297 -447.8083 C01241437 0 25 -40.8100 -82.0000 24.1146 -28.6553 52.7698 35.1140 -17.6653 52.7793 10.4723 69.1655 -28.6576 2898.4778 -2794.5781 -6.0765 195.1984 -17.6653 236.6843 -23.8206 7.1700 45.6000 636.2200 7.4000 45.6000 615.8800 0.0000 0.0000 20.3400 0.0000 0.0000 0.0000 24.7300 24.7300 29.7400 -148.7200 4.0700 0.9400 19.3200 19.3200 -24.3300 0.0000 0.0000 197.1400 1.6500 4.0700 0.9400 41.1800 41.1800 0.0000 40.4600 0.0000 -14.4500 52.0600 52.0600 -54.0700 0.0000 0.5000 0.0000 1.6200 0.9400 -15.7027 2.5757 5.1304 -23.4088 0.0000 0.0000 -67.2758 -96.5492 3.3721 19.9709 5.9304 0.0000 0.0000 0.0000 0.0000 -8.9663 -14.9540 0.4269 3.9561 1.6047 0.0000 0.0000 -47.8951 -43.0456 -1.3659 0.0000 -3.4835 -476.8053 C01242283 0 25 -22.3100 -113.0000 36.0028 3.4017 32.6011 43.6906 11.0976 32.5929 11.2617 53.1967 3.4002 2281.6370 -2227.8281 -4.0123 123.3654 11.0976 127.4210 -15.1533 39.3900 216.2700 549.1000 37.7600 136.0000 360.2100 42.5000 80.2700 188.8900 0.0000 0.0000 0.0000 10.2800 10.2800 15.4000 -76.9900 2.2700 2.8400 14.2200 14.2200 -20.2000 0.0000 0.0000 125.8000 0.0000 3.1400 2.8400 25.0500 25.0500 0.0000 22.9900 0.0000 -6.5700 24.7800 24.7800 -31.6000 0.0000 0.0000 0.0000 3.0700 1.8700 -6.8099 2.5986 4.7054 -14.1138 0.0000 0.0000 -14.8633 -35.8036 3.3751 15.3506 2.2146 0.0000 0.0000 0.0000 0.0000 -1.4781 -5.5454 0.4273 3.0409 0.5993 0.0000 0.0000 -33.3376 -32.5171 -0.8205 0.0000 0.0000 -269.3194 C01260439 0 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