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 C00926427 0 37 -50.7400 -113.0000 -44.3364 -39.8083 -4.5281 -41.7169 -37.1945 -4.5224 55.4139 -24.4865 -39.7948 -43.2268 65.2305 -6.6952 -52.9457 -37.1945 10.1616 -25.9128 17.9600 131.2300 730.6800 18.7600 130.9000 697.8200 1.0100 0.3300 32.8600 0.0000 0.0000 0.0000 20.0100 20.0100 31.1000 -155.4900 4.6900 6.3900 15.3800 15.3800 -26.4600 0.0000 0.0000 229.8900 2.3100 4.6900 6.3900 3.2800 3.2800 0.0000 35.3100 0.0000 -45.2700 33.5100 33.5100 -43.2900 0.0000 0.0000 0.0000 6.0800 1.8500 -14.4352 5.1194 4.0832 -23.6377 0.0000 0.0000 -43.2809 -69.1794 3.2400 12.2176 10.4408 0.0000 0.0000 0.0000 0.0000 -5.1041 -10.7148 0.4102 2.4202 2.8252 0.0000 -0.0449 -43.3991 -44.0528 0.6538 0.0000 0.0000 -421.6061 C00931225 0 36 -38.8000 -84.0000 -29.8926 -27.0978 -2.7947 -24.6107 -21.8025 -2.8081 87.3483 -9.9619 -27.0861 -24.9100 48.9897 -6.9556 -33.4476 -21.8025 14.9770 -26.6221 14.8000 110.7500 748.1000 10.8100 72.5500 670.9600 49.5200 38.2000 77.1500 0.0000 0.0000 0.0000 13.9600 13.9600 23.0500 -115.2300 0.1000 8.9800 8.6900 8.6900 -17.7800 0.0000 0.0000 155.2700 2.2900 0.1000 8.9800 -4.8600 -4.8600 0.0000 25.0900 0.0000 -39.3600 27.4600 27.4600 -34.5900 0.0000 0.0000 0.0000 1.5000 2.8100 -9.7774 6.0631 0.7103 -16.5507 0.0000 0.0000 -39.3486 -63.7385 1.6365 12.6202 10.2165 -0.0704 0.0000 -0.0129 0.0000 -4.5182 -9.8721 0.2072 2.5000 2.7645 -0.0121 -0.1056 -30.8434 -27.8125 -1.1492 0.0000 -1.8818 -382.4276 C00932596 0 31 -39.1900 -122.0000 -45.6519 -41.2276 -4.4242 -41.9217 -37.4915 -4.4302 31.2182 -27.7129 -41.2070 -34.2282 54.1558 -6.4334 -47.3018 -37.4915 14.2505 -24.0608 19.2800 144.7400 750.7200 20.5100 142.2500 693.5800 4.3400 2.4800 57.1500 0.0000 0.0000 0.0000 27.6200 27.6200 32.5000 -162.4800 0.1000 4.7800 17.6200 17.6200 -22.5000 0.0100 0.0000 185.4400 1.8400 0.1000 4.7800 21.2100 21.2100 1.1600 38.2100 0.0000 -32.5000 42.2300 42.2300 -55.8000 0.1800 0.0000 0.0000 10.4900 1.8000 -18.3894 2.4866 0.0991 -19.8023 0.0000 -1.1727 -72.3299 -93.9365 1.9449 6.4591 13.2026 0.0000 0.0000 0.0000 0.0000 -9.4511 -14.5494 0.2462 1.2795 3.5725 0.0000 0.0000 -53.1679 -44.2493 -0.6051 0.0000 -8.3135 -448.3523 C01123675 0 31 -37.2200 -101.0000 -33.0051 -30.6913 -2.3138 -24.7063 -22.3923 -2.3140 18.4864 -18.3365 -30.6894 -15.8259 34.8936 -6.7148 -38.5901 -22.3923 10.1989 -26.3967 18.2100 141.6300 777.7000 19.5800 126.2500 644.8900 11.5800 15.3800 132.8100 0.0000 0.0000 0.0000 25.1100 25.1100 27.7100 -138.5300 0.5900 2.0100 14.9300 14.9300 -17.5300 0.0000 0.0000 167.9000 2.9700 0.5900 2.0100 30.2100 30.2100 0.0000 32.7400 0.0000 -14.8000 38.9000 38.9000 -44.5400 0.0000 0.0000 0.0000 1.6300 2.0100 -13.6871 3.8438 1.1730 -17.6328 0.0000 -1.0711 -47.9724 -71.7909 1.8627 15.1353 10.5782 -2.9982 -0.7459 -0.0135 0.0000 -6.1174 -11.1193 0.2358 2.9982 2.8624 -0.5164 -0.5781 -42.6712 -35.5109 -1.6866 0.0000 -5.4737 -410.0403 C01298701 0 33 -51.1400 -84.0000 -39.0500 -25.6845 -13.3655 -33.9431 -20.5031 -13.4399 29.9612 -26.1665 -25.6717 -239.8785 246.2510 -6.8673 -41.4103 -20.5031 4.3590 -25.2661 23.5100 185.7900 790.1800 24.2100 185.6200 766.7700 0.7300 0.1700 23.4100 0.0000 0.0000 0.0000 20.6200 20.6200 27.9500 -139.7700 2.8700 4.4700 14.4300 14.4300 -21.7700 0.6200 0.0000 154.1600 1.4900 2.8700 4.4700 -21.5000 -21.5000 0.4300 26.2300 0.0000 -57.9900 30.1900 30.1900 -33.5900 1.2500 0.0000 0.0000 4.9000 1.1200 -15.3603 1.3627 1.8563 -17.3061 0.0000 -1.2733 -33.4059 -51.6035 2.0994 11.8339 8.3009 -1.8840 0.0000 -2.1526 0.0000 -3.9201 -7.9926 0.2658 2.3442 2.2462 -0.3245 -0.4592 -25.4996 -25.5010 -0.3848 0.0000 0.3863 -364.4782 C01376311 0 37 -48.9300 -108.0000 -42.8428 -37.2732 -5.5696 -39.6387 -34.0948 -5.5439 32.2728 -23.4493 -37.2499 -41.0952 62.0562 -7.1603 -45.0982 -34.0948 15.4148 -26.4182 20.5200 163.6300 797.3500 20.1100 153.2800 762.2100 29.4500 10.3500 35.1400 0.0000 0.0000 0.0000 15.8200 15.8200 24.3700 -121.8500 1.9900 6.5600 10.2900 10.2900 -18.8400 0.0000 0.0000 164.6800 2.3100 1.9900 6.5600 24.7200 24.7200 0.1000 26.8200 0.0000 -12.2600 35.9200 35.9200 -41.7900 0.0400 0.0000 0.0000 0.0000 3.0000 -11.8121 3.0713 1.7592 -16.1984 0.0000 -0.4443 -32.4225 -65.4809 1.8232 25.8103 6.5375 -1.1121 -0.0001 -0.0003 0.0000 -3.3455 -10.1420 0.2308 5.1128 1.7690 -0.1915 -0.1246 -35.2678 -34.0691 -1.1987 0.0000 0.0000 -401.3142 C01782074 0 31 -58.2400 -115.0000 -47.1515 -35.0656 -12.0859 -45.0249 -32.9163 -12.1086 23.2608 -32.0498 -35.0533 -238.2654 246.9761 -5.7072 -49.3489 -32.9163 5.2252 -21.6578 23.0700 155.7500 675.0100 28.7800 138.3700 480.7300 8.9400 17.3700 194.2800 0.0000 0.0000 0.0000 17.0100 17.0100 27.7000 -138.5200 1.7500 8.9400 3.6100 3.6100 -15.1000 0.0000 0.0000 135.5900 2.4400 2.5500 8.9400 -30.3000 -30.3000 0.0000 27.5900 0.0000 -68.2400 25.7300 25.7300 -34.8000 0.0000 0.0000 0.0000 6.8100 1.1300 -7.1919 2.9006 3.4710 -13.5635 0.0000 0.0000 -49.0113 -66.3256 2.3284 11.4538 3.7040 -0.1717 0.0000 -0.0004 0.0000 -6.7877 -10.2728 0.2948 2.2689 1.0023 -0.0296 -0.0513 -35.4817 -37.4967 2.0150 0.0000 0.0000 -339.9522 C01783729 0 38 -58.9100 -89.0000 -45.5185 -34.5852 -10.9334 -39.7897 -28.8485 -10.9412 20.2258 -14.7483 -34.5711 -233.3811 260.6953 -7.4914 -50.1058 -28.8485 7.5444 -28.8017 17.4100 141.2000 811.1300 17.7600 128.8400 725.3900 14.5500 12.3600 84.9300 0.0000 0.0000 0.8000 18.2400 18.2400 25.9700 -129.8600 2.0300 5.7100 12.6700 12.6700 -20.4100 0.0000 0.0000 178.7500 2.3400 2.0300 5.7100 -41.4000 -41.4000 0.0000 27.6000 0.0000 -79.3500 31.2600 31.2600 -41.9800 0.0000 0.0000 0.0000 1.6700 4.5300 -17.0255 1.0426 2.1233 -17.7197 0.0000 -2.4717 -43.3653 -62.6241 1.5132 12.8531 5.5361 -0.1065 -0.0038 -0.5333 0.0000 -6.0344 -9.6995 0.1916 2.5461 1.4980 -0.0183 -0.5522 -41.9655 -35.6017 -6.3638 0.0000 0.0000 -414.1400 C01791629 0 37 -58.7700 -128.0000 -45.4701 -35.0607 -10.4094 -37.6489 -27.2191 -10.4298 103.4524 -26.6946 -35.0479 -224.0233 239.0708 -6.6942 -41.7220 -27.2191 10.7484 -25.2513 21.8700 164.8000 753.5400 22.2400 151.6400 681.9300 18.3700 13.1600 71.6100 0.0000 0.0000 0.0000 21.7900 21.7900 31.3800 -156.8900 3.4600 6.1200 12.8600 12.8600 -22.4500 0.2700 0.0000 182.4400 2.0600 3.4600 6.1200 -48.4900 -48.4900 0.0000 35.8600 0.0000 -97.8000 38.7600 38.7600 -44.3400 0.2800 0.0000 0.0000 4.1700 1.1200 -17.5925 0.4233 2.8857 -20.9014 0.0000 0.0000 -64.9298 -83.2140 3.3535 10.3988 5.7731 -0.0719 0.0000 -1.1694 0.0000 -9.6016 -12.8886 0.4245 2.0599 1.5622 -0.0124 -0.7472 -43.9860 -40.9418 -3.3721 0.0000 0.3279 -459.1163 C01816795 0 36 -61.5800 -92.0000 -52.9429 -36.7586 -16.1842 -50.0827 -33.8625 -16.2202 41.6773 -35.2646 -36.7455 -265.0248 272.7710 -6.2653 -54.4342 -33.8625 2.7476 -23.3194 30.2800 233.9300 772.5200 32.0200 228.2100 712.8000 9.5900 5.7200 59.7200 0.0000 0.0000 0.0000 9.9200 9.9200 23.5500 -117.7600 4.5200 9.1200 5.0800 5.0800 -18.7100 1.3300 0.0000 120.7100 2.0800 4.5200 9.1200 19.9600 19.9600 2.1900 25.6100 0.0000 -17.4400 20.9200 20.9200 -25.4700 2.4200 0.0000 0.0000 9.1900 1.3100 -13.3820 1.7812 4.3868 -12.6814 0.0000 -6.8687 -22.6195 -47.7469 2.2014 16.2360 13.2631 -5.0700 -1.4845 -0.0188 0.0000 -1.8950 -7.3953 0.2787 3.2162 3.5889 -0.8732 -0.7104 -23.6237 -20.5637 -1.3455 0.0000 -1.7144 -330.8515 C01827039 0 31 -48.0900 -109.0000 -45.6900 -41.8177 -3.8723 -43.8138 -39.9408 -3.8730 10.8648 -31.0502 -41.8070 -45.8746 63.4907 -6.8592 -58.2230 -39.9408 9.2209 -27.5031 15.3700 119.7000 778.7000 17.2800 112.3000 649.7000 5.7400 7.4000 129.0100 0.0000 0.0000 0.0000 27.7700 27.7700 30.0100 -150.0400 1.1100 1.1200 19.2200 19.2200 -21.4600 0.0000 0.0000 190.1700 2.4500 1.1100 1.1200 35.9500 35.9500 0.0000 35.0000 0.0000 -12.1700 48.5100 48.5100 -52.6100 0.0000 0.0000 0.0000 1.8500 1.1200 -13.4784 5.6368 1.2167 -20.3319 0.0000 0.0000 -55.6954 -80.9799 1.5518 13.2100 10.6044 -0.0817 0.0000 0.0000 0.0000 -6.8739 -12.5426 0.1964 2.6168 2.8695 -0.0141 0.0000 -49.8001 -43.9935 0.3414 0.0000 -6.1481 -430.4514 C01871110 0 36 -56.4200 -106.0000 -44.7313 -30.9392 -13.7920 -41.2559 -27.3964 -13.8595 56.3863 -29.7877 -30.9389 -235.6429 242.7915 -5.9974 -46.1485 -27.3964 3.0923 -21.8443 29.5100 214.5000 726.9200 32.0000 197.6600 617.6500 15.4200 16.8400 109.2600 0.0000 0.0000 0.0000 8.7400 8.7400 22.9100 -114.5500 1.2900 12.8800 4.0500 4.0500 -18.7600 0.9700 0.0000 137.9700 2.3900 1.8400 12.8800 -19.6500 -19.6500 2.6100 24.7900 0.0000 -56.3500 -6.8900 -6.8900 -36.8600 1.0300 0.0000 0.0000 43.4700 1.6900 -12.6737 1.8959 2.6194 -13.5618 0.0000 -3.6272 -41.5950 -64.9347 1.9920 19.2385 4.6108 -1.2631 -0.3318 -0.9066 0.0000 -5.5503 -10.0574 0.2522 3.8110 1.2477 -0.2176 -0.5862 -35.6371 -33.0182 -2.6189 0.0000 0.0000 -358.6244 C01913147 0 34 -50.1700 -112.0000 -37.7182 -28.4035 -9.3148 -30.8378 -21.5030 -9.3349 34.1591 -22.1515 -28.3887 -217.8522 230.3931 -6.3036 -36.2123 -21.5030 8.8484 -23.5577 18.8100 132.4000 703.7000 21.5100 116.3900 541.1700 9.8500 16.0100 162.5200 0.0000 0.0000 0.0000 16.0000 16.0000 27.9800 -139.8800 1.7100 10.2600 3.8100 3.8100 -17.1300 0.0000 0.0000 152.7100 2.4300 3.0600 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201.2300 0.0000 0.0000 0.0000 11.4600 11.4600 15.5200 -77.6100 2.7500 1.3100 1.6200 1.6200 -5.6800 0.2000 0.0000 84.8900 4.0600 2.7500 1.3100 -10.2600 -10.2600 0.2100 17.1800 0.0000 -34.1000 18.3900 18.3900 -20.4100 0.2000 0.0000 0.0000 0.0000 1.3100 -5.8476 0.0000 2.7090 -8.3718 0.0000 -0.1848 -28.0261 -44.4349 1.7066 7.3284 10.3920 -1.7444 -0.0557 -1.2180 0.0000 -3.0760 -6.8823 0.2160 1.4517 2.8120 -0.3004 -0.3730 -19.2482 -18.9917 -0.2565 0.0000 0.0000 -258.9963 C02209857 0 37 -49.5400 -99.0000 -41.8326 -37.6241 -4.2085 -35.1307 -30.9224 -4.2083 35.4841 -25.1395 -37.6175 -36.5887 56.0088 -6.9421 -44.7874 -30.9224 12.9372 -26.8022 23.3400 192.5600 825.1200 22.0500 146.2600 663.3400 28.6200 46.3000 161.7800 0.0000 0.0000 0.0000 19.1000 19.1000 27.3300 -136.6700 1.2400 7.0000 15.6600 15.6600 -23.8900 0.0000 0.0000 192.5100 1.6100 1.2400 7.0000 21.2000 21.2000 0.1000 30.4900 0.0000 -20.8200 38.4100 38.4100 -50.1700 0.0000 0.0000 0.0000 7.6200 2.0700 -17.5587 1.6871 1.2628 -20.5085 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