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 C00056599 0 17 -15.2900 -51.0000 84.7156 83.5890 1.1266 129.5970 128.4594 1.1376 243.6492 104.3474 83.5888 22.1287 2.6406 -4.0108 152.5701 128.4594 37.9734 -13.8628 1.3500 5.5100 408.6000 1.6000 5.5100 344.0600 0.0000 0.0000 63.9700 0.0000 0.0000 0.5700 11.8300 11.8300 16.5100 -82.5600 4.6800 0.0000 13.4400 13.4400 -18.1200 0.0000 0.0000 129.8000 1.0000 4.6800 0.0000 -60.6400 -60.6400 0.0000 15.7700 0.0000 -82.3300 26.5500 26.5500 -26.5500 0.0000 0.0000 0.0000 0.0000 0.0000 -11.4504 0.0000 4.6041 -16.0545 0.0000 0.0000 -47.1851 -64.7965 3.8649 8.2338 5.5385 -0.0000 -0.0258 0.0000 0.0000 -6.4602 -10.0360 0.4893 1.6311 1.4987 -0.0000 -0.0432 -31.9773 -36.5965 4.6192 0.0000 0.0000 -319.2532 C00060360 0 23 29.6700 94.0000 765.2449 762.1447 3.1002 1718.4884 1715.2554 3.2330 7.2712 804.2958 762.2189 45.7411 1.7969 -5.4611 1767.8065 1715.2555 73.0036 -20.4527 8.4900 52.7700 621.7200 8.3300 49.6300 596.1900 12.2900 3.1400 25.5300 0.0000 0.0000 0.0000 -5.5000 -5.5000 17.3000 -86.4800 20.9600 1.8300 5.0200 5.0200 -27.8100 0.0000 0.0000 215.1400 1.1100 20.9600 1.8300 -41.5500 -41.5500 0.0000 -24.6000 0.0000 -7.7300 -4.1400 -4.1400 3.0100 0.0000 0.0000 0.0000 0.0000 0.5600 -2.1830 1.5189 21.4406 -25.1425 0.0000 0.0000 -16.8099 -43.4973 7.4437 11.6456 9.0186 -0.7612 -0.6594 0.0000 0.0000 -1.2571 -6.7371 0.9423 2.3069 2.4404 -0.1311 -0.0785 -13.7057 -14.2073 4.8504 0.0000 -4.3488 -386.9791 C00185906 0 15 -3.4500 -57.0000 71.9995 114.7657 -42.7662 159.8140 202.5556 -42.7416 7.3322 101.5307 114.7758 -2895.2217 2886.1406 -4.1641 144.9619 202.5556 -43.4128 -14.1808 2.3200 10.5500 455.5600 1.8200 8.0700 443.5400 20.5900 2.4800 12.0300 0.0000 0.0000 0.0000 7.1100 7.1100 13.1600 -65.8100 4.4400 1.6200 15.9700 15.9700 -22.0200 0.0000 0.0000 166.2300 1.1400 4.4400 1.6200 8.1600 8.1600 0.1900 8.5200 0.0000 -3.7500 26.8900 26.8900 -31.0400 0.0000 0.0000 0.0000 4.1100 0.0200 -14.0207 0.5049 4.5323 -19.0580 0.0000 0.0000 -33.4282 -57.7214 3.4135 13.2886 8.8513 -1.2599 0.0000 -0.0003 0.0000 -3.8021 -8.9402 0.4321 2.6324 2.3951 -0.2170 -0.1045 -33.7762 -33.6523 -0.1239 0.0000 0.0000 -305.3876 C00210874 0 24 -18.5900 -125.0000 71.7068 73.6891 -1.9823 125.5311 127.5405 -2.0094 65.2745 98.2163 73.6761 -15.6945 45.6875 -5.4528 170.0717 127.5405 63.0562 -20.5251 8.5100 52.3800 615.3400 8.8000 52.3800 595.3900 0.0000 0.0000 19.9600 0.0000 0.0000 0.0000 14.1700 14.1700 23.8100 -119.0300 6.9700 2.6700 22.1600 22.1600 -31.8000 0.0000 0.0000 253.1400 1.2900 6.9700 2.6700 -45.6600 -45.6600 0.0000 27.9100 0.0000 -84.0400 30.3000 30.3000 -39.7300 0.0000 0.0000 0.0000 7.5500 0.9400 -19.3436 1.7461 6.0393 -26.0416 0.0000 -1.0875 -61.3227 -77.3394 5.1947 6.5234 6.4857 -1.1195 0.0000 -1.0678 0.0000 -9.1037 -11.9787 0.6576 1.2922 1.7550 -0.1928 -0.6371 -45.4542 -45.8863 0.4321 0.0000 0.0000 -446.8004 C00218994 0 26 -10.8800 -109.0000 66.2888 31.3945 34.8943 87.0928 52.1933 34.8995 5.0604 80.4867 31.4022 2627.2871 -2572.5781 -5.6244 153.5495 52.1933 122.9084 -21.5522 14.4900 93.6000 646.0200 8.7600 45.0300 514.0800 36.8200 48.5800 131.9300 0.0000 0.0000 0.0000 16.9400 16.9400 26.9400 -134.6900 6.9900 3.0000 24.2100 24.2100 -34.2100 0.0000 0.0000 245.5500 0.0000 6.9900 3.0000 21.0100 21.0100 0.0000 26.5700 0.0000 -15.5300 15.9300 15.9300 -21.9400 0.0000 0.0000 0.0000 0.0000 3.0000 -15.2040 2.8620 7.4468 -25.5129 0.0000 0.0000 -35.3330 -53.0815 5.1272 4.0888 8.5324 0.0000 0.0000 0.0000 0.0000 -4.4537 -8.2215 0.6491 0.8100 2.3088 0.0000 0.0000 -29.9726 -33.2574 3.2848 0.0000 0.0000 -409.7343 C00220363 0 15 4.0900 -94.0000 22.9430 68.6332 -45.6903 55.1917 100.8863 -45.6946 11.6505 48.0677 68.6459 -2978.1609 2961.7344 -4.1515 23.5241 100.8863 -62.7582 -14.6040 1.6300 7.3200 448.3200 1.8000 7.3200 407.1700 0.0000 0.0000 41.1600 0.0000 0.0000 0.0000 20.3900 20.3900 22.5000 -112.5100 1.7400 0.3700 19.5600 19.5600 -21.6700 0.0000 0.0000 160.2500 1.0000 1.7400 0.3700 -2.7100 -2.7100 0.0000 20.4200 0.0000 -30.7800 39.8000 39.8000 -43.9400 0.0000 0.0000 0.0000 3.4100 0.3700 -14.1214 1.0585 1.1935 -16.3734 0.0000 0.0000 -60.6183 -77.5000 2.0996 7.0260 7.7582 -0.0020 0.0000 0.0000 0.0000 -8.2470 -12.0036 0.2658 1.3918 2.0993 -0.0003 0.0000 -41.1968 -42.9755 1.7788 0.0000 0.0000 -329.9204 C00279796 0 15 1.9600 -81.0000 -32.7426 9.9227 -42.6653 -5.1635 37.4953 -42.6588 11.6286 -4.4761 9.9241 -2940.4753 2930.2812 -4.2061 -30.8473 37.4953 -53.2578 -15.0848 0.3200 1.4300 450.4400 0.3500 1.4300 410.2700 0.0000 0.0000 40.1700 0.0000 0.0000 0.0000 14.8400 14.8400 15.4300 -77.1600 0.2200 0.3700 21.9000 21.9000 -22.4900 0.0700 0.0000 165.3800 1.0000 0.2200 0.3700 -3.3000 -3.3000 0.0000 20.0000 0.0000 -30.8000 37.0200 37.0200 -41.0100 0.0700 0.0000 0.0000 3.4500 0.3700 -16.4815 0.3200 0.0923 -16.8132 0.0000 -0.0806 -55.5234 -71.3661 1.8208 6.3117 7.7134 0.0000 -0.0033 0.0000 0.0000 -7.5403 -11.0535 0.2305 1.2503 2.0872 0.0000 -0.0548 -39.1946 -36.4104 -2.7842 0.0000 0.0000 -319.4219 C00352684 0 17 -30.8900 -111.0000 6.8553 6.1103 0.7450 23.7672 23.0229 0.7443 28.4100 23.4738 6.1096 0.8714 20.7188 -4.2260 47.1249 23.0229 40.3299 -16.2279 0.2000 0.8700 433.9000 0.0000 0.0000 257.1900 0.4900 0.8700 176.7000 0.0000 0.0000 0.0000 21.6600 21.6600 25.8000 -129.0100 1.2400 2.9100 16.6100 16.6100 -21.7200 0.0000 0.0000 164.2700 1.1600 2.2000 2.9100 19.8600 19.8600 0.0000 25.7500 0.0000 -15.5400 31.9000 31.9000 -49.0500 0.0000 0.0000 0.0000 16.4000 0.3800 -14.0374 1.4042 3.2909 -18.7325 0.0000 0.0000 -67.9477 -78.8491 2.6812 9.0193 2.2126 -2.1753 -0.8363 0.0000 0.0000 -10.2367 -12.2125 0.3394 1.7867 0.5987 -0.3747 -0.3743 -46.4554 -46.3191 -0.1364 0.0000 0.0000 -316.0560 C00572521 0 24 -24.6100 -184.0000 302.0267 302.5580 -0.5314 554.0316 554.5620 -0.5303 8.8625 329.7205 302.6264 3.8249 28.4375 -5.1683 597.4285 554.5620 63.1680 -20.3014 0.4700 2.8200 599.2500 0.2100 1.0000 481.6800 1.5500 1.8200 117.5700 0.0000 0.0000 0.0000 33.1400 33.1400 40.4100 -202.0700 4.1800 3.0900 34.3100 34.3100 -41.7600 0.0000 0.0000 334.7600 1.1300 4.3700 3.0900 36.7000 36.7000 0.0000 33.4300 0.0000 -9.2700 61.2000 61.2000 -64.1900 0.0000 0.0000 0.0000 0.0000 1.5000 -28.8050 1.1856 4.9201 -34.9107 0.0000 0.0000 -81.2870 -106.5035 5.0432 18.1532 2.0380 -0.0178 0.0000 0.0000 0.0000 -11.7130 -16.4958 0.6384 3.5960 0.5515 -0.0031 0.0000 -61.1938 -61.0097 -0.1841 0.0000 0.0000 -488.2168 C00633711 0 24 -12.8300 -65.0000 243.0947 244.0131 -0.9184 406.8714 407.7864 -0.9150 5.3274 275.9171 244.0557 0.0723 37.0156 -5.2265 443.6194 407.7864 56.0241 -20.1910 0.4600 2.8500 618.7800 0.5400 2.8500 528.0300 0.0000 0.0000 90.7500 0.0000 0.0000 0.0000 28.4800 28.4800 41.4300 -207.1500 11.8300 1.1200 24.6100 24.6100 -37.5600 0.0000 0.0000 296.0300 1.0000 11.8300 1.1200 30.0600 30.0600 0.0000 26.6300 0.0000 -6.5600 38.7500 38.7500 -41.0000 0.0000 0.0000 0.0000 0.0000 1.1200 -21.9328 0.3012 12.0456 -34.2796 0.0000 0.0000 -59.0161 -85.4808 6.6733 13.1419 6.6496 0.0000 0.0000 0.0000 0.0000 -8.0353 -13.2397 0.8448 2.6033 1.7993 0.0000 -0.0431 -40.5737 -45.3139 4.7402 0.0000 0.0000 -470.7301 C00641051 0 22 -19.0200 -62.0000 45.0049 42.7351 2.2698 86.1844 83.9130 2.2714 27.9852 71.6863 42.7667 25.6593 8.1719 -4.9116 135.1019 83.9130 70.6844 -19.4956 8.7900 48.0400 546.4400 1.6500 6.3000 381.4800 25.3000 41.7400 164.9600 0.0000 0.0000 0.0000 16.4300 16.4300 25.0500 -125.2500 5.1000 3.5200 19.0200 19.0200 -27.6400 0.3600 0.0000 205.1700 1.1900 5.1000 3.5200 12.3800 12.3800 0.0000 20.8800 0.0000 -16.3400 28.9700 28.9700 -36.1400 0.3600 0.1300 0.0000 7.5300 0.5600 -14.6482 1.5986 5.5987 -21.8455 0.0000 0.0000 -52.7822 -70.5278 4.7348 8.0500 10.8987 -2.5070 -3.4309 0.0000 0.0000 -6.8287 -10.9237 0.5994 1.5946 2.9491 -0.4318 -0.6164 -39.1953 -35.8504 -3.3449 0.0000 0.0000 -411.9948 C00645717 0 26 -0.2500 1.0000 435.5270 433.7787 1.7483 808.1852 806.4255 1.7597 35.7757 476.9511 433.8658 18.7425 29.2188 -4.8761 857.1602 806.4255 69.2314 -18.4968 1.4900 8.5000 570.7500 1.0600 4.8700 458.5000 3.2500 3.6300 111.6600 0.0000 0.0000 0.6000 9.5400 9.5400 30.8700 -154.3600 17.3000 4.0300 17.3400 17.3400 -38.6700 0.0000 0.0000 283.7100 0.0000 17.3000 4.0300 20.3000 20.3000 0.0000 27.1200 0.0000 -16.9900 17.4100 17.4100 -30.1900 0.0000 0.0000 0.0000 8.2300 2.2800 -9.0903 1.2594 19.4979 -29.8476 0.0000 0.0000 -58.1896 -92.9912 7.9102 17.3772 10.8182 -0.6507 -0.6532 0.0000 0.0000 -7.4071 -14.4029 1.0014 3.4423 2.9273 -0.1121 -0.2631 -35.5588 -50.0731 11.2757 0.0000 3.2385 -506.2098 C00672993 0 31 -19.8100 -94.0000 54.0390 58.2174 -4.1784 88.9914 93.2034 -4.2120 17.2104 72.8862 58.2227 -35.1165 55.8125 -6.0325 143.0687 93.2035 72.8639 -22.9987 14.6400 103.3100 705.6700 15.7700 96.3700 610.9400 7.3200 6.9400 94.7300 0.0000 0.0000 0.0000 17.5400 17.5400 29.3400 -146.7100 6.1900 5.6100 16.5900 16.5900 -28.3900 0.0000 0.0000 217.6600 1.0000 6.1900 5.6100 35.1900 35.1900 0.0000 34.2800 0.0000 -11.9500 28.5200 28.5200 -34.1800 0.0000 0.0000 0.0000 0.1700 2.7400 -19.1197 2.1484 6.0969 -27.3650 0.0000 0.0000 -53.4801 -70.5510 5.9977 6.3783 9.6088 -3.7162 0.0000 -1.1977 0.0000 -7.6604 -10.9273 0.7593 1.2635 2.6001 -0.6401 -0.7159 -34.5300 -41.7749 4.8353 0.0000 2.4097 -502.7117 C00692285 0 25 -14.4500 -127.0000 214.9393 214.9936 -0.0543 314.9190 314.9637 -0.0448 31.8657 242.6110 215.0767 -1.5347 34.3750 -5.3060 356.0620 314.9637 61.9013 -20.8030 0.9400 6.0100 639.4800 1.1700 6.0100 514.9800 0.0000 0.0000 124.5000 0.0000 0.0000 0.0000 22.2000 22.2000 34.3700 -171.8700 9.2000 2.9800 25.8700 25.8700 -39.2600 0.0000 0.0000 312.8700 1.1000 10.4200 2.9800 12.7700 12.7700 0.0000 28.1600 0.0000 -25.9500 37.5200 37.5200 -47.6100 0.0000 0.0000 0.0000 7.6000 1.2400 -18.8503 1.7867 12.4930 -33.1300 0.0000 0.0000 -62.7693 -91.3941 6.6394 20.0357 5.7766 -3.1492 -0.6778 0.0000 0.0000 -8.5333 -14.1556 0.8405 3.9689 1.5631 -0.5424 -0.2079 -53.4255 -49.1316 0.3586 0.0000 -4.6525 -493.0549 C00706740 0 24 40.5600 75.0000 1137.2115 1138.0107 -0.7991 1569.7141 1570.5146 -0.8006 7.4451 1162.3789 1137.9248 -18.9889 48.3438 -4.9007 1602.7463 1570.5146 51.4043 -19.1726 0.5800 3.2400 554.8700 0.8100 3.0700 377.5600 0.1000 0.1700 177.3100 0.0000 0.0000 0.0000 -4.5700 -4.5700 19.9700 -99.8400 22.1100 2.4300 11.8000 11.8000 -36.3400 0.0000 0.0000 263.7700 0.0000 22.1100 2.4300 -13.7300 -13.7300 0.0000 -8.1100 0.0000 -2.5800 6.1200 6.1200 -8.3600 0.0000 0.0000 0.0000 0.0000 1.1200 -4.2627 0.0000 23.1758 -27.4385 0.0000 0.0000 -44.9447 -70.4170 7.2244 8.6179 9.9699 -0.1965 -0.0028 -0.1405 0.0000 -5.9630 -10.9065 0.9146 1.7072 2.6978 -0.0339 -0.3421 -20.3130 -40.2866 20.3954 0.0000 -0.4218 -443.9095 C00709454 0 25 -16.3500 -114.0000 129.3310 129.5357 -0.2047 223.3877 223.6114 -0.2238 13.4574 160.9119 129.5437 -22.3942 58.7031 -4.9407 251.4242 223.6114 47.2037 -19.3909 0.1400 0.8300 575.7600 0.0000 0.0000 367.6800 0.4000 0.8300 208.0800 0.0000 0.0000 0.0000 17.4800 17.4800 32.0300 -160.1300 7.8700 6.6700 16.2700 16.2700 -32.6100 0.0000 0.0000 262.4200 1.3900 9.6700 6.6700 29.8000 29.8000 0.0000 27.6900 0.0000 -8.2700 36.1200 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