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 C00061247 0 21 -32.5000 -96.0000 -13.6961 -13.1349 -0.5612 -4.0108 -3.4523 -0.5585 9.2806 -5.9148 -13.1392 -5.7173 17.2229 -4.2813 -12.7269 -3.4523 6.3056 -15.5802 25.4100 135.8400 534.5400 15.5100 57.4700 370.5200 47.7800 78.3700 164.0300 0.0000 0.0000 0.0000 19.0000 19.0000 22.2700 -111.3300 0.7400 2.5300 21.4200 21.4200 -24.6900 0.0000 0.0000 186.1000 1.0000 0.7400 2.5300 29.3000 29.3000 0.0000 27.4700 0.0000 -8.4700 47.9600 47.9600 -49.8300 0.0000 0.0000 0.0000 0.0000 0.9400 -18.9221 0.2206 0.3646 -19.5073 0.0000 0.0000 -56.8567 -71.1113 1.7224 12.0942 0.4382 0.0000 0.0000 0.0000 0.0000 -8.2817 -11.0141 0.2180 2.3958 0.1186 0.0000 0.0000 -44.6715 -44.2624 -0.4092 0.0000 0.0000 -350.4088 C00095819 0 21 -32.8700 -77.0000 5.8655 7.4921 -1.6266 24.3195 25.9866 -1.6670 35.2541 20.9588 7.4886 101.9227 -84.3794 -4.0732 20.9874 25.9866 9.2349 -14.2340 28.4000 147.9500 520.8700 12.0400 47.9600 398.2600 81.5500 99.9900 122.6100 0.0000 0.0000 0.0000 14.2300 14.2300 18.1100 -90.5700 1.4000 2.4900 12.7500 12.7500 -16.6400 0.9300 0.0000 114.3200 2.0700 1.4000 2.4900 10.8200 10.8200 1.2100 19.8700 0.0000 -17.7100 23.6500 23.6500 -29.8100 0.9900 0.0000 0.0000 7.6300 0.7500 -12.6087 0.8145 1.7077 -11.8558 0.0000 -3.2751 -33.7731 -47.9237 1.5035 9.1533 8.1722 -2.3467 0.0000 -2.3317 0.0000 -4.0837 -7.4227 0.1903 1.8132 2.2114 -0.4042 -0.4717 -33.3058 -23.7105 -6.2442 0.0000 -3.3511 -305.1610 C00163518 0 14 -22.0900 -61.0000 -8.6402 -6.9571 -1.6831 -0.4187 1.2674 -1.6862 41.4069 -2.6392 -6.9577 -8.6660 16.9041 -3.9195 -8.7782 1.2674 2.9106 -12.9563 19.3200 81.1600 419.9800 20.1100 73.9000 367.4400 13.8200 7.2600 52.5300 0.0000 0.0000 0.0000 8.5000 8.5000 9.3900 -46.9600 0.8900 0.0000 13.0900 13.0900 -13.9800 0.0000 0.0000 94.5500 1.0000 0.8900 0.0000 -7.7600 -7.7600 0.3900 17.1600 0.0000 -31.7400 23.8900 23.8900 -23.8900 0.0000 0.0000 0.0000 0.0000 0.0000 -9.0689 0.0000 0.7280 -9.7970 0.0000 0.0000 -41.1816 -48.0623 1.0416 4.0273 1.8118 0.0000 0.0000 0.0000 0.0000 -6.0242 -7.4441 0.1319 0.7978 0.4903 0.0000 0.0000 -20.2399 -22.1713 1.9314 0.0000 0.0000 -214.3511 C00167294 0 14 -25.7000 -57.0000 -23.2541 -22.6936 -0.5605 -21.0538 -20.4928 -0.5610 24.9283 -18.7650 -22.6936 -3.0838 10.8232 -3.8108 -29.5098 -20.4928 4.1122 -13.1292 16.9200 71.1700 420.5800 23.8800 60.0800 251.5400 6.5600 11.1000 169.0400 0.0000 0.0000 0.0000 12.6800 12.6800 16.1300 -80.6700 0.3700 3.0900 17.6900 17.6900 -21.1400 0.0000 0.0000 133.8900 0.0000 0.3700 3.0900 23.6300 23.6300 0.0000 20.4500 0.0000 -4.4900 25.8100 25.8100 -29.8800 0.0000 0.0000 0.0000 3.6800 0.1900 -13.7434 0.0000 0.2937 -14.0370 0.0000 0.0000 -42.5990 -49.9635 1.3685 4.8224 1.1737 0.0000 0.0000 0.0000 0.0000 -6.2925 -7.7386 0.1732 0.9553 0.3176 0.0000 0.0000 -27.0407 -26.9851 -0.0556 0.0000 0.0000 -235.5993 C00186993 0 23 -22.0600 -113.0000 115.4771 117.0979 -1.6207 212.9073 214.5530 -1.6457 13.6268 129.0598 117.1029 112.3136 -96.0972 -4.2595 209.0655 214.5530 9.4631 -14.9506 30.2600 169.4900 560.1700 32.3700 133.6300 412.7800 24.3300 35.8600 147.3900 0.0000 0.0000 0.0000 13.4300 13.4300 24.2700 -121.3700 7.1300 3.7100 10.7000 10.7000 -21.5500 0.2500 0.0000 130.1400 0.0000 7.1300 3.7100 20.0800 20.0800 3.0100 19.2000 0.0000 -9.3200 31.1200 31.1200 -33.6700 0.6500 0.0000 0.0000 0.0000 2.2500 -9.9108 0.6125 5.9977 -15.4618 0.0000 -1.0592 -38.6366 -57.4777 2.4647 10.3122 10.1665 -3.3934 -0.7088 0.0000 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 2.7510 -0.5845 -1.2980 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 4.2480 0.0000 -0.9575 340282346638528859811704183484516925440.0000 C00226599 0 18 -29.5900 -93.0000 -27.5144 -27.0620 -0.4524 -25.0542 -24.5896 -0.4646 2.5673 -17.3985 -27.0621 -2.5421 16.3186 -4.1129 -28.2870 -24.5896 11.5262 -15.2235 23.1800 115.6800 499.0800 29.1900 75.4700 258.5800 16.7200 40.2100 240.5000 0.0000 0.0000 0.0000 19.0800 19.0800 19.8300 -99.1700 0.0100 0.7500 19.6400 19.6400 -20.3900 0.0000 0.0000 149.3300 1.0000 0.0100 0.7500 9.9400 9.9400 0.0000 26.2600 0.0000 -26.1700 42.3900 42.3900 -43.8900 0.0000 0.0000 0.0000 0.0000 0.7500 -17.9663 0.2586 0.3497 -15.8035 0.0000 -2.7711 -53.2822 -63.5704 1.5247 8.2409 2.2580 -1.4482 -0.0001 -0.2871 0.0000 -8.4557 -9.8461 0.1930 1.6325 0.6110 -0.2494 -0.7967 -39.8036 -32.8838 -6.9199 0.0000 0.0000 -302.3297 C00286125 0 21 -35.0600 -91.0000 -18.3657 -17.7236 -0.6421 -9.3218 -8.6788 -0.6430 5.5767 -10.4154 -17.7240 -1.5302 13.6367 -4.7979 -18.4536 -8.6788 7.9728 -17.7477 18.9800 108.3100 570.5700 20.0400 87.8400 438.3500 15.4800 20.4700 132.2200 0.0000 0.0000 0.0000 20.1100 20.1100 22.2500 -111.2500 0.2600 1.8800 22.6100 22.6100 -24.7500 0.0000 0.0000 164.7200 0.0000 0.2600 1.8800 36.7500 36.7500 0.0000 29.8100 0.0000 -4.2300 44.3100 44.3100 -48.0700 0.0000 0.0000 0.0000 0.0000 1.8800 -18.5389 0.1219 0.2799 -18.9407 0.0000 0.0000 -60.5610 -76.2770 1.5618 12.3989 1.7553 0.0000 0.0000 0.0000 0.0000 -8.6853 -11.8142 0.1977 2.4561 0.4750 0.0000 0.0000 -44.2511 -41.3693 -0.2559 0.0000 -2.6259 -371.5380 C00292666 0 17 -25.4500 -96.0000 -19.8306 -19.6744 -0.1562 -13.0821 -12.9311 -0.1510 14.1176 -13.0542 -19.6753 1.1377 9.9058 -4.4224 -23.6866 -12.9311 4.5546 -15.3101 11.9200 59.6600 500.6700 11.8300 58.4600 494.3600 18.9400 1.2000 6.3200 0.0000 0.0000 0.0000 17.6400 17.6400 19.5400 -97.6800 1.4200 0.4700 21.2500 21.2500 -23.1400 0.0000 0.0000 175.1000 1.1000 1.4200 0.4700 17.8800 17.8800 0.0000 32.6600 0.0000 -27.0300 51.5500 51.5500 -52.4800 0.0000 0.0000 0.0000 0.0000 0.4700 -16.2034 0.8747 1.3223 -18.4004 0.0000 0.0000 -60.3874 -72.6100 1.5895 5.6442 5.0742 -0.0853 0.0000 0.0000 0.0000 -8.5899 -11.2462 0.2012 1.1181 1.3731 -0.0147 -0.0214 -45.4024 -46.0475 0.6451 0.0000 0.0000 -320.9930 C00293212 0 17 -27.0000 -104.0000 -23.7375 -23.4324 -0.3051 -17.1180 -16.8078 -0.3102 9.6847 -16.0227 -23.4342 -0.8750 12.7039 -4.4174 -27.8922 -16.8078 4.2286 -15.3130 10.6900 52.7600 493.5200 10.8800 52.6000 483.5000 1.6500 0.1700 10.0200 0.0000 0.0000 0.0000 17.1500 17.1500 18.4300 -92.1400 0.0600 1.2200 21.0500 21.0500 -22.3300 0.0000 0.0000 168.1500 1.1000 0.0600 1.2200 22.1700 22.1700 0.0000 32.3200 0.0000 -22.2700 44.6000 44.6000 -47.0300 0.0000 0.0000 0.0000 0.0000 1.2200 -17.6720 0.0000 0.0998 -17.7718 0.0000 0.0000 -63.0493 -75.5402 1.4740 6.6045 4.4470 -0.0344 0.0000 0.0000 0.0000 -9.0078 -11.7000 0.1866 1.3083 1.2033 -0.0059 0.0000 -41.9658 -41.1769 -0.7889 0.0000 0.0000 -320.5447 C00349822 0 21 -36.1600 -84.0000 -32.8762 -26.1841 -6.6921 -30.2608 -23.5605 -6.7003 7.3564 -19.8168 -26.1850 -146.4906 156.9602 -4.1013 -31.6144 -23.5605 6.1240 -14.1779 34.2400 194.3600 567.7100 39.3800 193.4000 491.0900 1.2600 0.9600 76.6300 0.0000 0.0000 0.0000 10.8500 10.8500 13.0600 -65.2900 1.4600 0.7500 20.3200 20.3200 -22.5300 0.6600 0.0000 126.7400 0.0000 1.4600 0.7500 5.7100 5.7100 1.9900 25.1000 0.0000 -30.8000 34.1800 34.1800 -33.6800 0.6700 0.0000 0.0000 0.0000 0.7500 -13.7922 0.2207 1.3713 -13.1441 0.0000 -2.2400 -36.6943 -48.4236 1.6813 8.8257 3.1864 -0.7849 0.0000 -1.1793 0.0000 -5.1521 -7.5001 0.2128 1.7483 0.8622 -0.1352 -0.3402 -34.9723 -31.6135 -3.3587 0.0000 0.0000 -258.1501 C00390460 0 19 -31.5800 -109.0000 -17.9500 -16.8880 -1.0620 -11.1030 -10.0310 -1.0720 8.1051 -11.3380 -16.8896 -2.2494 11.9717 -4.1706 -19.7649 -10.0310 5.2345 -14.9684 20.8200 104.1100 500.0400 17.4800 75.9800 434.6800 43.0500 28.1400 65.3600 0.0000 0.0000 0.0000 19.4700 19.4700 21.4400 -107.2000 1.2200 0.7500 24.7500 24.7500 -26.7200 0.5800 0.0000 164.8800 0.0000 1.2200 0.7500 29.0000 29.0000 0.0500 29.9300 0.0000 -12.2000 53.9400 53.9400 -53.0300 0.6800 0.1200 0.0000 0.0000 0.7500 -19.4615 0.2515 0.9910 -18.4336 0.0000 -2.2705 -64.6945 -74.7016 1.5368 6.1746 3.6752 -1.3778 0.0000 -0.0018 0.0000 -9.5206 -11.5702 0.1946 1.2231 0.9945 -0.2373 -0.1253 -48.6973 -45.8267 -2.8706 0.0000 0.0000 -333.3782 C00505716 0 20 -32.3600 -86.0000 0.5281 5.2107 -4.6826 26.4639 31.2040 -4.7401 3.7536 5.4231 5.2052 -16.4064 21.4924 -4.8681 16.5295 31.2040 3.5440 -18.2185 20.1700 110.5500 548.2100 24.1000 84.7400 351.5600 13.1300 25.8100 196.6500 0.0000 0.0000 0.0000 13.3100 13.3100 14.5700 -72.8700 0.2000 1.0600 21.8700 21.8700 -23.1400 1.0000 0.0000 122.3800 0.0000 0.2000 1.0600 19.8100 19.8100 1.6800 21.0500 0.0000 -10.8200 39.4500 39.4500 -38.5600 1.0000 0.0000 0.0000 0.0000 1.0600 -15.8257 0.7021 0.0836 -13.2714 0.0000 -3.3400 -45.7440 -58.4570 1.2166 9.8380 3.4676 -0.6151 0.0000 -1.1941 0.0000 -6.3784 -9.0541 0.1540 1.9488 0.9383 -0.1059 -0.2596 -34.2177 -29.8390 -4.3787 0.0000 0.0000 -296.4695 C00688314 0 26 -35.5400 -41.0000 -8.7659 -6.0409 -2.7250 6.9661 9.6936 -2.7275 49.2884 2.6957 -6.0427 -17.6942 30.9233 -4.4908 -0.1838 9.6936 6.4360 -16.3135 29.3300 160.0500 545.6100 30.2400 116.4500 385.1200 27.1700 43.6100 160.4900 0.0000 0.0000 0.0000 11.7300 11.7300 19.0000 -95.0100 1.3300 5.9500 9.4900 9.4900 -16.7700 0.2300 0.0000 121.9100 1.4600 1.3300 5.9500 18.2300 18.2300 5.8000 25.7700 0.0000 -23.0000 34.7900 34.7900 -39.6800 0.2100 0.0000 0.0000 1.3900 2.0700 -10.3198 1.6735 1.2282 -12.7978 0.0000 -0.4236 -38.4776 -56.6666 2.2781 9.7955 11.7450 -3.1503 -2.4793 0.0000 0.0000 -5.5932 -8.7768 0.2884 1.9404 3.1781 -0.5426 -1.6808 -36.7015 -31.2260 0.3121 0.0000 -5.7876 -339.4207 C00735519 0 38 -38.7000 -97.0000 -29.4750 -27.2170 -2.2580 -26.6638 -24.4110 -2.2528 204.5288 -11.6443 -27.2194 -10.1011 31.6897 -6.0134 -35.1492 -24.4110 11.3445 -22.0828 35.5300 309.2400 870.2500 34.4600 288.0400 835.9700 61.8300 21.2000 34.2800 0.0000 0.0000 0.0000 6.2100 6.2100 19.7600 -98.8000 2.3800 11.1700 7.5800 7.5800 -21.1300 0.0000 0.0000 166.8300 1.5100 2.3800 11.1700 -37.1900 -37.1900 0.1500 28.4900 0.0000 -76.5200 15.9800 15.9800 -41.4000 0.0000 0.0000 0.0000 17.5200 3.9500 -15.1520 0.8727 1.0605 -17.0853 0.0000 0.0000 -26.4568 -47.0336 1.9978 13.3964 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-16.8823 36.6900 228.8300 623.7200 48.1000 200.6800 417.2200 13.6300 28.1500 206.5000 0.0000 0.0000 0.0000 14.1000 14.1000 22.1300 -110.6400 3.9700 4.0600 8.0200 8.0200 -16.0600 0.7700 0.0000 100.5900 1.4600 3.9800 4.0600 21.5100 21.5100 3.4200 19.7600 0.0000 -9.0800 8.0100 8.0100 -28.9700 0.7800 0.0000 0.0000 22.5600 0.3700 -5.2636 4.2164 3.3230 -10.1996 0.0000 -2.6034 -27.6712 -43.3293 2.3104 9.2474 5.5674 -0.8063 -0.6608 0.0000 0.0000 -3.6476 -6.7111 0.2925 1.8319 1.5065 -0.1389 -0.4285 -34.0906 -28.9794 -2.3121 0.0000 -2.7991 -303.2779 C00898855 0 27 -29.2200 -104.0000 -7.9521 -3.4336 -4.5185 2.8946 7.4450 -4.5504 22.8407 1.9029 -3.4385 -20.8403 30.7927 -4.6110 -2.1200 7.4450 6.9250 -16.4900 31.1800 197.2300 632.4700 37.4900 184.9600 493.3200 8.8200 12.2700 139.1500 0.0000 0.0000 0.0000 18.6100 18.6100 20.6600 -103.3100 1.3000 0.7500 16.5900 16.5900 -18.6400 0.4900 0.0000 125.5100 1.2300 1.3000 0.7500 26.2200 26.2200 0.2500 24.0700 0.0000 -7.1200 32.7600 32.7600 -31.2600 1.0000 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