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 C00001462 0 21 -24.5000 -105.0000 -0.2557 1.4401 -1.6958 18.7774 20.4869 -1.7096 3.8133 17.2451 1.4407 69.0571 -48.5627 -4.6900 15.7208 20.4869 12.2992 -17.0654 9.1800 44.9000 489.2200 3.0200 9.2100 305.1500 19.3900 35.7000 184.0600 0.0000 0.0000 0.0000 25.0800 25.0800 27.8700 -139.3500 1.6700 1.1200 20.2600 20.2600 -25.5100 0.0000 0.0000 171.2000 0.0000 4.1300 1.1200 30.3100 30.3100 0.0000 25.1100 0.0000 -4.2200 32.2300 32.2300 -37.5100 0.0000 0.0000 0.0000 3.0300 1.1200 -10.3312 1.0553 6.1315 -17.5180 0.0000 0.0000 -65.1609 -82.6277 2.1169 12.0901 3.5534 -0.2307 -0.0629 0.0000 0.0000 -9.4124 -12.7978 0.2680 2.3950 0.9615 -0.0397 -0.1994 -35.9058 -37.2167 1.3109 0.0000 0.0000 -311.7224 C00074206 0 21 -35.5400 -93.0000 -16.7734 -11.8914 -4.8821 -6.0434 -1.1010 -4.9424 8.6644 0.0832 -11.8909 -17.8449 35.1304 -5.3114 -12.1279 -1.1010 7.7493 -18.7762 16.7400 101.5400 606.4200 17.1700 101.2100 589.4000 1.9400 0.3300 17.0300 0.0000 0.0000 0.0000 14.5400 14.5400 17.2600 -86.3100 1.4100 1.3000 24.2000 24.2000 -26.9200 1.8300 0.0000 170.7900 1.8200 1.4100 1.3000 23.8000 23.8000 4.7200 27.8300 0.0000 -19.1800 47.3800 47.3800 -42.9200 1.9200 0.0000 0.0000 0.0000 0.6500 -21.4307 1.0736 1.2923 -18.8778 0.0000 -4.9188 -61.8456 -71.5677 1.5126 13.7336 4.4717 -4.9727 0.0000 -5.0231 0.0000 -9.7528 -11.0848 0.1915 2.7205 1.2100 -0.8565 -1.9337 -42.4392 -34.0834 -7.9954 0.0000 -0.3604 -341.6329 C00097245 0 24 -30.3900 -115.0000 -36.3197 -34.4126 -1.9071 -31.9162 -30.0036 -1.9127 18.9932 -22.2085 -34.4183 -12.3984 30.1721 -5.5640 -42.2736 -30.0036 8.5363 -20.8064 9.7500 59.9300 614.6600 4.1400 18.8500 455.0300 25.7300 41.0800 159.6300 0.0000 0.0000 0.0000 19.9800 19.9800 24.0600 -120.3000 1.1600 2.9200 19.3900 19.3900 -23.4700 0.0000 0.0000 191.8700 1.7400 1.1600 2.9200 20.7500 20.7500 0.0000 34.3700 0.0000 -26.5000 34.6900 34.6900 -42.6600 0.0000 0.0000 0.0000 5.3500 1.3200 -13.0772 3.6579 2.6565 -19.3916 0.0000 0.0000 -59.5372 -84.0128 2.2623 9.9685 12.4739 -0.2269 -0.0023 0.0000 0.0000 -7.7376 -13.0123 0.2864 1.9747 3.3754 -0.0391 -0.3226 -39.3363 -38.2680 -1.0684 0.0000 0.0000 -363.2798 C00107182 0 23 -35.2400 -122.0000 -26.2024 -22.1435 -4.0589 -17.7002 -13.6218 -4.0784 3.1573 -9.1604 -22.1457 -26.3270 44.6570 -5.3447 -24.8431 -13.6218 8.5829 -19.8043 9.8300 58.0000 589.8700 4.3900 18.8200 428.9600 24.3500 39.1900 160.9100 0.0000 0.0000 0.0000 24.7700 24.7700 32.1100 -160.5400 5.6500 1.6900 19.1100 19.1100 -26.4500 0.0100 0.0000 200.7400 1.0000 5.6500 1.6900 40.4800 40.4800 0.0000 37.1300 0.0000 -10.5700 41.3700 41.3700 -44.6000 0.0500 0.0000 0.0000 0.0000 1.6900 -16.4388 0.4514 5.2752 -22.1654 0.0000 0.0000 -77.2991 -93.2839 2.9909 8.8029 7.4828 -2.0207 -0.9481 -0.3230 0.0000 -11.6361 -14.4483 0.3786 1.7438 2.0248 -0.3480 -0.9870 -50.9708 -44.9350 -2.4312 0.0000 -3.6046 -383.7452 C00131525 0 25 -31.3000 -17.0000 -32.5199 -32.6439 0.1240 -27.7073 -27.8159 0.1086 84.2395 -19.5542 -32.6494 0.2879 18.0361 -5.2288 -32.9494 -27.8159 13.7196 -18.8531 9.0200 51.2000 567.7800 9.9500 49.2400 494.8800 2.6800 1.9500 72.9000 0.0000 0.0000 0.0000 12.7000 12.7000 28.5100 -142.5400 5.0000 10.8000 12.2200 12.2200 -30.0800 0.0000 0.0000 237.0100 1.2200 7.0600 10.8000 -8.4400 -8.4400 0.0000 34.0600 0.0000 -55.2800 22.3900 22.3900 -41.4700 0.0000 0.2500 0.0000 15.3400 2.2500 -12.0689 1.2446 10.8119 -24.1254 0.0000 0.0000 -64.5897 -88.7727 3.7853 12.0517 9.8497 -0.9923 -0.5114 0.0000 0.0000 -8.6278 -13.7496 0.4792 2.3874 2.6653 -0.1709 -0.2391 -38.1627 -35.5753 -2.5874 0.0000 0.0000 -364.4798 C00139034 0 20 -39.2300 -118.0000 -40.9831 -35.6723 -5.3108 -37.4266 -32.1074 -5.3192 14.3899 -31.9580 -35.6768 -30.2634 38.8389 -4.8567 -42.8488 -32.1074 6.8784 -17.6199 7.3300 37.9600 518.2600 1.7400 6.6500 383.0700 23.1600 31.3200 135.1900 0.0000 0.0000 0.0000 23.7900 23.7900 27.7900 -138.9700 0.2200 3.7800 24.6200 24.6200 -28.6400 0.7000 0.0000 204.2600 1.2000 0.2300 3.7800 45.2200 45.2200 0.3200 41.4100 0.0000 -12.0300 55.1100 55.1100 -56.5400 1.1200 0.0000 0.0000 2.9100 0.9400 -25.2758 0.6475 3.0076 -22.7056 0.0000 -6.2254 -77.4285 -94.4610 2.3570 8.7392 7.7106 -0.1118 -0.1276 -1.5348 0.0000 -11.1289 -14.6306 0.2984 1.7312 2.0865 -0.0193 -0.5951 -57.9629 -45.6682 -2.9332 0.0000 -9.3616 -344.6735 C00154469 0 21 -20.8200 -81.0000 -5.5544 -5.8178 0.2634 9.9056 9.6374 0.2682 2.2838 12.8994 -5.8177 64.4062 -41.2112 -4.4779 6.2208 9.6374 12.6299 -16.0464 24.8500 134.7600 542.3100 18.6700 92.1600 493.7500 87.7400 42.6000 48.5600 0.0000 0.0000 0.0000 10.6500 10.6500 13.5900 -67.9300 0.3200 2.6200 18.9300 18.9300 -21.8700 0.0000 0.0000 140.0700 0.0000 0.3200 2.6200 29.8200 29.8200 0.0000 22.3900 0.0000 -0.9600 32.4400 32.4400 -37.6800 0.0000 0.0000 0.0000 0.0000 2.6200 -14.2870 0.3413 1.0436 -15.6719 0.0000 0.0000 -51.1884 -64.4105 1.3773 10.6460 1.1988 0.0000 0.0000 0.0000 0.0000 -7.3686 -9.9762 0.1744 2.1089 0.3244 0.0000 0.0000 -29.7221 -28.4174 -0.2851 0.0000 -1.0196 -293.6658 C00178777 0 19 -32.6200 -62.0000 -31.5742 -26.8117 -4.7626 -28.6433 -23.7986 -4.8447 10.7454 -28.0293 -26.8153 -19.9317 23.5427 -4.8250 -36.5837 -23.7986 4.8992 -17.6843 20.1700 109.2900 541.9100 21.1500 93.6100 442.5400 15.7900 15.6900 99.3600 0.0000 0.0000 0.0000 13.2200 13.2200 14.8800 -74.3800 0.0100 1.6400 18.7800 18.7800 -20.4300 1.0000 0.0000 121.2200 1.0000 0.0100 1.6400 35.2600 35.2600 4.5000 23.8600 0.0000 -2.0500 34.6100 34.6100 -31.6100 1.0000 0.0000 0.0000 0.0000 0.0000 -15.7439 0.9714 1.0701 -14.5889 0.0000 -3.1966 -52.4513 -60.9974 1.6480 4.6307 5.1560 -1.4782 0.0000 -1.4103 0.0000 -7.8784 -9.4476 0.2086 0.9173 1.3952 -0.2546 -0.6973 -28.5754 -21.4912 -5.1400 0.0000 -1.9442 -253.4350 C00187280 0 20 -35.6700 -100.0000 -35.6175 -33.3593 -2.2582 -32.6122 -30.3389 -2.2733 154.6837 -26.7210 -33.3655 -14.9432 26.3621 -4.7744 -38.5859 -30.3389 8.7040 -16.9510 8.5900 42.7900 498.2100 9.8400 42.7900 434.7900 0.0000 0.0000 63.4200 0.0000 0.0000 0.0000 18.3100 18.3100 26.1600 -130.8200 2.9400 4.9100 17.0500 17.0500 -24.9100 0.4900 0.0000 191.4500 1.8000 2.9400 4.9100 -73.5600 -73.5600 0.1400 30.8700 0.0000 -116.1400 14.6100 14.6100 -46.8300 1.1600 0.0000 0.0000 33.0800 1.3100 -15.8378 2.7470 4.0070 -19.4847 0.0000 -3.1071 -73.5366 -85.5459 1.8688 5.0358 7.4796 -1.2743 -1.1007 0.0000 0.0000 -10.7539 -13.2498 0.2366 0.9976 2.0239 -0.2195 -0.5427 -48.6610 -40.6890 -7.9720 0.0000 0.0000 -320.4247 C00198257 0 26 -35.2700 -107.0000 -25.5579 -22.2405 -3.3174 -16.6313 -13.3222 -3.3091 25.8669 -14.4485 -22.2454 -19.4637 32.8503 -5.5898 -24.8464 -13.3222 8.8856 -20.4098 17.6500 116.0300 657.5500 18.8000 115.8600 616.2000 0.4100 0.1700 41.3500 0.0000 0.0000 0.0000 13.5700 13.5700 19.1100 -95.5400 3.2900 2.2500 18.5200 18.5200 -24.0600 0.4600 0.0000 169.6200 1.1000 3.2900 2.2500 7.1900 7.1900 0.0000 31.2500 0.0000 -35.7800 37.9800 37.9800 -41.0400 0.4800 0.0000 0.0000 0.0000 2.2500 -13.0998 2.4496 3.4165 -18.9660 0.0000 0.0000 -63.8319 -78.8240 2.2474 11.4183 5.8930 -3.1717 -1.2789 -0.1159 0.0000 -9.2534 -12.2087 0.2845 2.2619 1.5946 -0.5463 -0.6394 -37.2943 -38.7653 1.4711 0.0000 0.0000 -384.0244 C00202942 0 21 -29.1400 -74.0000 -28.7522 -25.8074 -2.9447 -21.9985 -19.0749 -2.9235 29.2064 -19.2711 -25.8112 -17.3740 28.4402 -4.5261 -24.9356 -19.0749 10.2874 -16.1481 6.1500 29.3700 477.8900 8.0600 28.3400 351.6100 0.8100 1.0300 126.2700 0.0000 0.0000 0.0000 20.7800 20.7800 30.3700 -151.8500 3.1700 6.4100 10.7100 10.7100 -22.9900 0.9400 0.0000 144.5700 1.0000 5.8600 6.4100 33.9600 33.9600 0.9300 30.7200 0.0000 -9.2100 17.0000 17.0000 -41.1800 1.0000 0.0000 0.0000 27.1600 0.0100 -9.9712 1.0096 9.0745 -16.5429 0.0000 -3.5124 -67.5703 -85.4145 3.0585 11.2044 8.4580 -2.8366 -1.7864 -0.2537 0.0000 -9.6500 -13.2294 0.3872 2.2195 2.2887 -0.4886 -0.8274 -34.5090 -37.2725 3.8087 0.0000 -1.0452 -318.4435 C00205900 0 24 -31.6800 -85.0000 -12.6346 -12.1594 -0.4752 -0.0150 0.4565 -0.4715 30.2220 -1.0452 -12.1670 -3.1581 19.2166 -4.9366 -6.3343 0.4565 11.0278 -17.8186 16.5000 93.2800 565.5000 18.5200 91.9800 496.7100 1.8900 1.3000 68.7900 0.0000 0.0000 0.0000 17.1300 17.1300 19.9000 -99.4800 0.5000 2.2700 18.4700 18.4700 -21.2400 0.0000 0.0000 160.4800 1.1800 0.5000 2.2700 21.4700 21.4700 0.0000 25.5300 0.0000 -13.6300 44.5900 44.5900 -46.7500 0.0000 0.0000 0.0000 2.1600 0.0000 -18.2134 0.0000 0.9790 -19.1924 0.0000 0.0000 -64.8643 -79.7185 1.6965 12.5790 0.5787 0.0000 0.0000 0.0000 0.0000 -9.4840 -12.3472 0.2148 2.4918 0.1566 0.0000 0.0000 -39.6898 -38.7756 -0.9142 0.0000 0.0000 -351.7865 C00206926 0 24 -37.8800 -95.0000 -22.7887 -20.5123 -2.2763 -11.4418 -9.1615 -2.2803 35.3818 -10.4589 -20.5177 -16.8367 32.1445 -5.2490 -17.6820 -9.1615 10.5249 -19.0454 3.7200 21.2600 572.1000 3.9700 21.2600 535.9500 0.0000 0.0000 36.1500 0.0000 0.0000 0.0000 29.2900 29.2900 36.4300 -182.1500 5.3100 1.8300 30.4600 30.4600 -37.6000 0.0000 0.0000 274.5400 0.0000 5.3100 1.8300 26.0300 26.0300 0.0000 44.6700 0.0000 -35.3900 55.7100 55.7100 -57.9500 0.0000 0.0000 0.0000 0.0000 1.1200 -19.3443 0.2400 8.6336 -28.2179 0.0000 0.0000 -87.5071 -110.8841 3.4347 9.6284 10.3247 -0.0001 -0.0108 0.0000 0.0000 -12.1061 -17.1743 0.4348 1.9073 2.7938 -0.0000 -0.0677 -54.4804 -60.3429 5.8625 0.0000 0.0000 -416.8246 C00222269 0 23 -21.8700 -19.0000 28.6139 27.2240 1.3899 69.0446 67.5381 1.5065 8.8374 50.2883 27.2269 -3.7904 31.8640 -5.0122 69.2105 67.5381 20.0904 -18.4180 8.2100 45.2000 550.6300 4.3500 19.0700 438.1500 23.2200 26.1200 112.4800 0.0000 0.0000 0.0000 10.1400 10.1400 24.8400 -124.2100 12.0200 2.6800 10.7200 10.7200 -25.8200 0.0000 0.0000 199.7600 1.1900 12.4100 2.6800 33.0700 33.0700 0.0000 26.5600 0.0000 -3.4400 19.9200 19.9200 -22.9100 0.0000 0.0000 0.0000 0.0000 1.5000 -8.3383 0.4514 14.8326 -23.6223 0.0000 0.0000 -49.4909 -72.8160 5.2174 9.7436 8.5721 -0.0540 -0.0662 -0.0880 0.0000 -6.6993 -11.2781 0.6605 1.9301 2.3196 -0.0093 -0.3221 -22.6246 -24.3559 1.7313 0.0000 0.0000 -356.2500 C00239322 0 25 -34.7900 -78.0000 -28.6961 -24.5595 -4.1365 -23.4035 -19.2813 -4.1223 23.6166 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