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 C00002070 0 17 -32.0900 -35.0000 -22.1185 -19.1291 -2.9894 -18.2524 -15.2540 -2.9984 5.5227 1.3930 -19.1332 37.1578 -13.0000 -3.6316 198.2816 -15.2540 225.8381 -12.3025 17.7400 71.6800 404.1300 24.1400 62.7600 260.0200 6.1800 8.9100 144.1100 0.0000 0.0000 0.0000 14.9200 14.9200 19.9500 -99.7600 5.0300 0.0000 3.6900 3.6900 -10.4500 0.0000 0.0000 42.4400 0.0000 6.7600 0.0000 22.6000 22.6000 0.0000 16.4400 0.0000 -0.0000 14.5300 14.5300 -14.5300 0.0000 0.0000 0.0000 0.0000 0.0000 -6.7428 0.0000 3.0220 -4.2774 0.0000 -5.4874 -31.6275 -56.4988 1.4380 23.5667 12.7512 -11.5092 -0.0818 -1.2936 0.0000 -3.6190 -8.7508 0.1820 4.6684 3.4504 -1.9823 -1.1867 -29.0016 -14.5057 -14.4958 0.0000 0.0000 -263.5622 C00053472 0 17 -50.3500 -42.0000 3.7893 1.7200 2.0693 20.6719 18.6717 2.0002 1.7276 51.0692 1.7185 210.5677 -157.4062 -3.8107 348.9435 18.6717 343.1953 -12.9234 25.4200 113.0800 444.9400 30.3000 97.1200 320.4900 12.8300 15.9600 124.4500 0.0000 0.0000 0.0000 3.6400 3.6400 15.2400 -76.2000 11.4800 0.1200 -5.2000 -5.2000 -6.4000 0.0000 0.0000 41.2500 1.5300 11.4800 0.1200 7.4200 7.4200 0.0000 8.1200 0.0000 -3.7600 8.4000 8.4000 -8.6300 0.0000 0.0000 0.0000 0.0000 0.1200 -6.5956 0.0000 4.8102 -4.9435 0.0000 -6.4623 -23.7132 -46.0239 2.3600 17.1815 9.4004 -4.3966 -2.2346 0.0000 0.0000 -2.2166 -7.1284 0.2988 3.4035 2.5437 -0.7573 -0.5769 -24.4432 -10.5983 -11.1038 0.0000 -2.7411 -242.4401 C00057523 0 15 -30.0300 -93.0000 -2.7078 1.2582 -3.9660 8.8784 12.8772 -3.9988 1.3076 28.8036 1.2583 46.1817 -15.0625 -3.5740 228.3548 12.8772 228.4087 -12.9312 13.8000 53.9000 390.5200 21.3600 37.3900 175.0800 7.6600 16.5100 215.4400 0.0000 0.0000 0.0000 8.7000 8.7000 16.3500 -81.7400 6.9000 0.7500 -1.4600 -1.4600 -6.1800 0.0000 0.0000 58.9900 2.4200 6.9000 0.7500 10.3100 10.3100 0.0000 15.3000 0.0000 -10.7400 19.6300 19.6300 -21.1300 0.0000 0.0000 0.0000 0.0000 0.7500 -6.2566 0.0000 2.9806 -5.8972 0.0000 -3.3400 -24.1374 -46.4989 1.6759 12.0548 9.4464 -0.7386 -0.0662 -0.0109 0.0000 -2.7142 -7.2020 0.2122 2.3880 2.5562 -0.1272 -0.5413 -20.3140 -16.1502 -4.1638 0.0000 0.0000 -262.3502 C00091681 0 14 -38.0200 -94.0000 -20.4504 -20.6591 0.2086 -18.3856 -18.5513 0.1657 8.5788 21.3561 -20.6599 79.9729 -34.3438 -3.6132 240.9638 -18.5513 271.7191 -12.2041 15.9900 64.0800 400.7400 17.9100 64.0800 357.7600 0.0000 0.0000 42.9900 0.0000 0.0000 0.0000 14.8400 14.8400 19.0300 -95.1500 4.0900 0.0900 3.6500 3.6500 -7.8400 0.0000 0.0000 67.7100 2.1700 4.0900 0.0900 3.3000 3.3000 0.0000 17.6900 0.0000 -21.0100 24.7200 24.7200 -24.9100 0.0000 0.0000 0.0000 0.0000 0.0900 -12.3879 1.4832 0.0000 -7.4108 0.0000 -6.4603 -36.0617 -53.5181 0.9129 16.6280 9.4706 -6.2682 -2.7298 -0.5571 0.0000 -5.5312 -8.2892 0.1156 3.2939 2.5627 -1.0796 -2.1346 -31.1682 -12.4395 -13.9595 0.0000 -4.7692 -248.5968 C00100913 0 18 -75.3400 -103.0000 54.0976 -9.8451 63.9427 62.5340 -1.3039 63.8378 8.7413 81.6825 -9.8507 4219.9946 -4124.5625 -3.8990 333.4956 -1.3039 348.3925 -13.5930 20.5200 94.3300 459.5900 30.4700 89.7300 294.4500 2.7800 4.6000 165.1400 0.0000 0.0000 0.0000 6.2900 6.2900 23.3700 -116.8500 11.8300 5.2400 -8.2400 -8.2400 -9.4700 0.0000 0.0000 81.9200 2.1800 12.4700 5.2400 2.2400 2.2400 0.0000 9.0500 0.0000 -10.2100 15.7300 15.7300 -20.4500 0.0000 0.0000 0.0000 2.0900 1.3100 -7.9717 6.3778 5.1737 -8.3514 0.0000 -11.1718 -29.9359 -48.3361 2.3976 14.3549 6.7799 -2.1313 -3.0009 0.0000 0.0000 -4.1451 -7.4865 0.3035 2.8436 1.8346 -0.3671 -1.2732 -34.2098 -21.8625 -12.3473 0.0000 0.0000 -236.1466 C00107886 0 16 -50.4800 -42.0000 71.9357 12.6952 59.2405 81.0097 21.8275 59.1822 2.4730 115.8800 12.6921 3952.8750 -3845.9375 -3.7497 371.8869 21.8275 362.7455 -12.6861 11.7800 48.7400 413.7500 9.9400 27.9900 281.5600 15.7000 20.7500 132.1900 0.0000 0.0000 0.0000 5.2100 5.2100 19.0400 -95.2000 12.3300 1.5000 -3.4000 -3.4000 -10.4200 0.0000 0.0000 77.7000 1.6200 12.3300 1.5000 -4.3200 -4.3200 0.0000 2.4100 0.0000 -7.6300 11.7400 11.7400 -14.7400 0.0000 0.0000 0.0000 0.0000 1.5000 -10.9975 0.0000 6.5519 -7.8283 0.0000 -9.7211 -19.0538 -44.5408 3.2488 27.0362 5.8818 -3.8784 -6.0557 -0.7456 0.0000 -3.1352 -6.8987 0.4113 5.3557 1.5916 -0.6680 -2.9270 -22.3966 -12.4729 -9.9237 0.0000 0.0000 -236.6005 C00120763 0 14 -59.4600 -76.0000 49.3755 -13.5473 62.9228 52.6453 -10.2420 62.8873 2.3090 76.6727 -13.5475 4037.2561 -3943.7812 -3.2546 264.4161 -10.2420 285.5598 -10.9017 21.9600 82.3000 374.6800 12.5300 32.0400 255.7500 42.2600 50.2600 118.9300 0.0000 0.0000 0.0000 8.9900 8.9900 18.1600 -90.8000 8.0400 1.1300 0.6100 0.6100 -9.7800 0.0000 0.0000 36.7300 0.0000 8.0400 1.1300 13.2100 13.2100 0.0000 11.8900 0.0000 -3.1400 8.9200 8.9200 -11.1800 0.0000 0.0000 0.0000 0.0000 1.1300 -12.4589 0.0000 1.3305 -4.6426 0.0000 -9.1468 -14.0381 -32.5076 1.8039 13.7517 11.0233 -6.8298 -1.2796 0.0000 0.0000 -1.3825 -5.0349 0.2284 2.7241 2.9828 -1.1763 -1.1065 -28.5967 -9.6427 -13.5072 0.0000 -5.4467 -196.8770 C00126603 0 14 -58.4300 -18.0000 45.5332 -18.6156 64.1487 48.9091 -15.2194 64.1285 1.6466 69.6721 -18.6182 4141.9141 -4050.0938 -3.5301 235.5185 -15.2194 263.0198 -12.2819 28.7500 125.9800 438.2500 28.7500 125.9800 438.2500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9.8200 9.8200 17.4500 -87.2500 7.2500 0.3800 0.6200 0.6200 -8.2400 0.0000 0.0000 58.6800 1.6000 7.2500 0.3800 24.6900 24.6900 0.0000 19.8800 0.0000 -2.6400 16.2100 16.2100 -16.9600 0.0000 0.0000 0.0000 0.0000 0.3800 -10.4920 0.0000 2.6745 -8.5004 0.0000 -4.6660 -10.6608 -36.2272 2.2497 23.3167 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7074 -5.6110 0.2848 4.6189 0.0000 0.0000 0.0000 -32.8378 -12.9923 -7.3577 0.0000 -12.4878 -235.8513 C00127782 0 12 -32.5400 47.0000 0.3798 3.6747 -3.2948 11.6295 14.9997 -3.3703 24.2596 26.7707 3.6744 18.1269 8.4062 -3.4369 187.4997 14.9997 183.6081 -11.1082 13.7200 50.5500 368.3500 14.4900 47.1300 325.2600 7.9300 3.4200 43.0900 0.0000 0.0000 0.0000 7.7500 7.7500 18.2600 -91.3200 9.2100 1.3100 -4.4700 -4.4700 -6.0400 0.0000 0.0000 43.0800 1.7500 9.2100 1.3100 -6.5300 -6.5300 0.0000 6.9000 0.0000 -16.0200 11.6200 11.6200 -12.3700 0.0000 0.0000 0.0000 0.0000 0.3700 -11.3499 1.8834 1.9895 -5.2295 0.0000 -9.9933 -33.7823 -39.3026 1.9553 11.3889 11.0096 -13.5539 -3.5427 -1.7369 0.0000 -5.7150 -6.0874 0.2475 2.2561 2.9792 -2.3345 -2.7759 -23.2536 -10.6122 -7.6477 0.0000 -4.9938 -202.6941 C00381248 0 16 -53.3800 -67.0000 45.5495 -15.4265 60.9760 50.1800 -10.7990 60.9790 16.0990 75.2716 -15.4288 3994.6765 -3900.2188 -3.7572 317.9283 -10.7990 341.6677 -12.9405 18.7200 79.0300 422.2100 8.9200 29.8500 334.6100 56.1300 49.1700 87.6000 0.0000 0.0000 0.0000 11.0000 11.0000 13.8300 -69.1700 2.8300 0.0000 4.1600 4.1600 -6.9900 0.0000 0.0000 34.7800 1.0000 2.8300 0.0000 14.6000 14.6000 0.0000 16.0700 0.0000 -7.4900 11.0600 11.0600 -11.0600 0.0000 0.0000 0.0000 0.0000 0.0000 -4.1321 0.0000 1.3425 -5.2013 0.0000 -0.2732 -17.5772 -38.6365 1.2237 14.5458 5.8256 -0.5244 -0.0114 0.0000 0.0000 -1.6216 -5.9842 0.1549 2.8814 1.5764 -0.0903 -0.1598 -16.9293 -13.6769 0.9912 0.0000 -4.2436 -227.1279 C00404008 0 18 -61.2400 -27.0000 41.9264 -15.9864 57.9128 47.7222 -10.0921 57.8143 27.5449 59.6769 -15.9900 4035.9348 -3956.1562 -4.1117 269.6074 -10.0921 293.6444 -13.9449 18.9300 86.9500 459.2900 22.0900 80.5400 364.6200 6.7700 6.4100 94.6700 0.0000 0.0000 0.0000 4.0600 4.0600 18.2000 -90.9900 11.9200 2.2100 -4.5000 -4.5000 -9.6300 0.0000 0.0000 65.7300 1.3800 11.9200 2.2100 -7.2000 -7.2000 0.0000 9.7900 0.0000 -20.6600 7.7100 7.7100 -18.4100 0.0000 0.0000 0.0000 9.2000 0.7500 -9.4247 1.2907 4.5224 -6.5986 0.0000 -8.6392 -32.1768 -45.5836 2.2118 15.4603 6.6067 -4.8681 -6.0038 0.0000 0.0000 -4.2144 -7.0602 0.2800 3.0626 1.7877 -0.8385 -1.4460 -23.8632 -16.9437 -6.9195 0.0000 0.0000 -237.6117 C00406524 0 13 -53.9600 -33.0000 -16.0398 -13.0283 -3.0115 -9.3070 -6.2113 -3.0957 4.1007 1.3976 -13.0297 145.9692 -127.9688 -3.5732 224.0760 -6.2113 242.2867 -11.9993 14.5500 56.3100 387.0200 21.8200 53.9200 247.0500 1.7100 2.3900 139.9700 0.0000 0.0000 0.0000 4.6100 4.6100 16.3500 -81.7600 10.2400 1.5000 -1.3400 -1.3400 -10.4000 0.0000 0.0000 42.0200 0.0000 10.2400 1.5000 4.6200 4.6200 0.0000 9.9500 0.0000 -9.0700 7.1100 7.1100 -10.1100 0.0000 0.0000 0.0000 0.0000 1.5000 -13.2172 0.0000 2.0150 -4.2118 0.0000 -11.0204 -23.9912 -47.0212 2.2767 21.2294 8.7095 -4.3584 -2.4736 -2.3537 0.0000 -3.0184 -7.2829 0.2882 4.2054 2.3567 -0.7507 -1.8352 -25.0619 -10.5416 -14.5203 0.0000 0.0000 -195.9814 C00725588 0 29 -44.4900 -107.0000 88.3501 -25.7704 114.1204 92.8772 -21.2486 114.1258 135.5715 130.5620 -25.7854 7541.6216 -7380.2500 -5.0245 457.1270 -21.2486 495.8155 -17.4399 26.6100 167.1400 628.1800 28.2700 151.8100 537.0000 16.8100 15.3300 91.1800 0.0000 0.0000 0.0000 -5.9900 -5.9900 17.0400 -85.2100 7.2800 15.7600 -9.6800 -9.6800 -13.3500 0.0000 0.0000 99.7000 1.4800 7.2800 15.7600 -0.2600 -0.2600 0.0000 27.0400 0.0000 -37.4400 -27.4400 -27.4400 -21.5900 0.0000 0.0000 0.0000 47.5200 0.7500 -5.7819 1.1223 3.2815 -10.1857 0.0000 0.0000 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4136.8169 -4035.5938 -3.1472 221.1756 -14.3437 245.5187 -9.9994 23.9400 83.0300 346.8100 23.9400 83.0300 346.8100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10.5100 10.5100 15.9700 -79.8700 4.2600 1.2100 3.6900 3.6900 -9.1500 0.0000 0.0000 31.4000 0.0000 4.2600 1.2100 14.9200 14.9200 0.0000 15.3600 0.0000 -6.2000 10.3500 10.3500 -11.1100 0.0000 0.0000 0.0000 0.0000 0.3800 -12.8455 0.0000 0.4501 -5.1851 0.0000 -8.1104 -13.2434 -34.3421 2.3734 18.7252 0.0000 0.0000 0.0000 0.0000 0.0000 -1.3093 -5.3191 0.3005 3.7093 0.0000 0.0000 0.0000 -28.7863 -15.3098 -7.9944 0.0000 -5.4821 -186.5723 C01059225 0 27 -45.9000 -95.0000 -27.8724 -24.9803 -2.8922 -23.5020 -20.5042 -2.9978 12.4126 8.4637 -24.9859 115.3507 -77.2500 -4.6512 229.6869 -20.5042 266.6057 -16.4146 38.0100 248.7500 654.4600 42.1500 231.3100 548.7900 16.8700 17.4500 103.4500 0.0000 0.0000 2.2100 11.5200 11.5200 25.1700 -125.8300 9.1500 4.5000 -2.0700 -2.0700 -11.5800 0.0000 0.0000 83.1800 1.4200 9.1500 4.5000 17.6000 17.6000 0.0000 21.7300 0.0000 -12.2800 20.0400 20.0400 -26.4600 0.0000 0.0000 0.0000 0.0000 3.2100 -14.8541 0.6248 2.2640 -9.2501 0.0000 -8.4927 -17.1479 -40.2536 1.9581 15.3476 14.5141 -3.8518 -2.5378 -2.3245 0.0000 -1.2691 -6.2347 0.2479 3.0402 3.9274 -0.6634 -1.5865 -29.6064 -20.0814 -9.5251 0.0000 0.0000 -318.9788 C01239139 0 9 -51.2900 -61.0000 71.1240 12.8952 58.2288 85.1932 26.9875 58.2056 4.3966 81.1803 12.8955 3926.5930 -3855.3750 -2.9332 229.3576 26.9875 212.0998 -9.7298 17.0100 52.5100 308.6100 17.1800 44.6800 260.0300 16.1200 7.8300 48.5800 0.0000 0.0000 0.0000 7.3100 7.3100 12.3800 -61.9000 5.0700 0.0000 3.8000 3.8000 -8.8700 0.0000 0.0000 28.9500 0.0000 5.0700 0.0000 10.2500 10.2500 0.0000 9.6200 0.0000 -2.9800 9.6100 9.6100 -9.6100 0.0000 0.0000 0.0000 0.0000 0.0000 -11.2405 0.0000 0.7388 -3.8068 0.0000 -8.1725 -12.5662 -25.5301 1.4069 12.7002 10.9326 -9.9843 -0.5142 -1.5773 0.0000 -1.5062 -3.9542 0.1781 2.5158 2.9583 -1.7196 -1.4846 -27.9126 -5.6663 -10.9597 0.0000 -11.2866 -171.4469 C01239417 0 26 -52.0500 -126.0000 -27.2884 -25.5040 -1.7844 -24.3759 -22.6294 -1.7465 24.4508 11.4213 -25.5142 180.6698 -139.1250 -4.6093 234.1597 -22.6294 273.1442 -16.3550 34.6600 212.9100 614.3200 35.4300 188.3600 531.6400 29.6900 24.5500 82.6800 0.0000 0.0000 0.0000 11.3700 11.3700 18.7800 -93.8900 3.6100 3.8000 -0.3400 -0.3400 -7.0700 0.0000 0.0000 55.7500 1.9300 3.6100 3.8000 12.9900 12.9900 0.0000 21.5200 0.0000 -16.5900 22.3200 22.3200 -26.6900 0.0000 0.0000 0.0000 1.7400 1.3100 -11.7921 1.1150 0.2303 -6.8557 0.0000 -6.2817 -35.3075 -55.0082 1.5825 13.1574 8.4254 -2.5613 -0.7515 -0.1518 0.0000 -5.2520 -8.5199 0.2003 2.6064 2.2799 -0.4412 -1.3775 -33.8108 -21.8839 -6.2909 0.0000 -5.6360 -317.4448 C01248419 0 26 -67.4000 -68.0000 98.3100 -16.4702 114.7802 103.1379 -11.5287 114.6666 80.4572 122.3676 -16.4801 7772.6597 -7629.2188 -4.5934 406.7267 -11.5287 434.2961 -16.0407 33.2000 197.2500 594.1300 39.0200 166.7600 427.3300 18.2800 30.4900 166.8000 0.0000 0.0000 0.0000 1.7900 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