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 C00045412 0 20 -31.1300 -122.0000 -35.5875 -35.3946 -0.1929 -32.6496 -32.4538 -0.1958 59.8195 -27.9145 -35.3881 -0.4793 12.4114 -4.4585 -41.1527 -32.4538 7.8285 -16.5273 8.4100 40.1600 477.5600 12.6700 27.3300 215.7400 4.9000 12.8300 261.8200 0.0000 0.0000 0.0000 14.2300 14.2300 24.3600 -121.7900 0.8500 9.2700 8.0200 8.0200 -18.5300 0.0000 0.0000 142.1100 1.4000 1.2400 9.2700 36.8800 36.8800 2.4300 30.4700 0.0000 -7.4500 5.4700 5.4700 -43.8300 0.0000 0.0000 0.0000 38.2800 0.0400 -14.9325 1.0800 0.6410 -15.7113 0.0000 -0.9422 -68.6273 -88.9335 1.9096 12.8344 6.1577 -0.2169 -0.3787 0.0000 0.0000 -9.6322 -13.7745 0.2417 2.5424 1.6662 -0.0374 -0.2708 -41.6192 -39.6871 -1.9322 0.0000 0.0000 -373.2822 C00052177 0 25 -13.1500 -75.0000 113.7867 114.0711 -0.2844 188.6309 188.9233 -0.2924 38.5593 129.0045 114.1126 -6.6977 26.5085 -4.9190 179.5816 188.9233 9.1138 -18.4556 6.9400 35.8800 517.3200 9.2700 35.3700 381.3300 0.3800 0.5100 135.9900 0.0000 0.0000 0.0000 11.0300 11.0300 26.7600 -133.8000 5.0400 10.6900 5.7300 5.7300 -22.2200 0.0000 0.0000 164.9400 1.0000 5.8000 10.6900 32.3100 32.3100 0.6900 24.1100 0.0000 -1.5400 -11.4300 -11.4300 -34.0600 0.0000 0.0000 0.0000 43.2400 1.1200 -11.0781 0.5406 7.3866 -19.0053 0.0000 0.0000 -61.5401 -90.9053 3.8048 21.2562 6.6499 -2.3436 -0.0020 0.0000 0.0000 -7.9917 -14.0799 0.4817 4.2107 1.7994 -0.4037 0.0000 -32.8275 -36.6679 3.8404 0.0000 0.0000 -458.0948 C00061022 0 20 -34.0600 -138.0000 -38.6608 -37.7400 -0.9209 -35.7119 -34.8091 -0.9028 5.5873 -22.0685 -37.7334 -7.5193 27.4299 -4.2457 -36.2834 -34.8091 14.2831 -15.7574 6.0100 27.8100 462.6500 1.1800 3.4500 293.6300 14.4100 24.3600 169.0200 0.0000 0.0000 0.0000 18.4100 18.4100 24.1800 -120.8900 1.4000 4.3700 17.2800 17.2800 -24.2400 0.0000 0.0000 182.2100 1.0000 2.6000 4.3700 43.9200 43.9200 0.2800 35.2200 0.0000 -4.8000 38.8300 38.8300 -48.8500 0.0500 0.0000 0.0000 6.9900 1.5800 -16.6008 0.9840 4.1010 -19.4319 0.0000 -2.2539 -77.1211 -99.3248 2.3312 15.0741 5.1874 -0.3891 0.0000 -0.0000 0.0000 -10.7876 -15.3839 0.2951 2.9861 1.4037 -0.0670 -0.0216 -45.4558 -45.1128 -0.3429 0.0000 0.0000 -405.4927 C00075906 0 24 -39.1300 -117.0000 -43.6640 -40.3525 -3.3115 -40.5627 -37.2324 -3.3303 19.5077 -34.1997 -40.3475 -25.8020 36.9949 -5.0451 -48.4454 -37.2324 7.3954 -18.6084 5.5500 29.2900 527.3500 6.6900 28.4400 425.3000 0.8400 0.8500 102.0600 0.0000 0.0000 0.0000 23.4300 23.4300 28.1700 -140.8700 1.1600 3.5800 24.4200 24.4200 -29.1600 0.5700 0.0000 207.8600 1.0000 1.1600 3.5800 51.9200 51.9200 0.4600 38.0500 0.0000 -0.8600 50.2200 50.2200 -56.4700 0.6600 0.0000 0.0000 6.7100 0.7500 -23.5185 0.0000 0.9416 -21.8949 0.0000 -2.5652 -90.2941 -113.8472 2.0199 18.5189 3.7001 -0.2731 -0.4127 0.0000 0.0000 -13.1042 -17.6332 0.2557 3.6685 1.0012 -0.0470 -0.3493 -55.4575 -50.0869 -5.3706 0.0000 0.0000 -504.2056 C00089870 0 22 -38.2900 -111.0000 -41.5172 -37.7016 -3.8156 -39.5846 -35.7596 -3.8251 11.2770 -32.6622 -37.6957 -24.5462 34.2756 -4.6960 -46.5302 -35.7596 6.6176 -17.3883 4.5300 21.7100 478.8000 5.3600 21.7100 404.8500 0.0000 0.0000 73.9500 0.0000 0.0000 0.0000 23.8300 23.8300 29.1600 -145.8100 0.3700 4.9600 25.1900 25.1900 -30.5200 1.2800 0.0000 199.2300 1.0000 0.3700 4.9600 45.9000 45.9000 3.8800 34.2800 0.0000 -5.1200 55.7300 55.7300 -56.3200 1.3200 0.0000 0.0000 2.2900 1.1300 -23.9678 0.0000 0.2716 -20.0494 0.0000 -4.1901 -101.4161 -111.7399 1.6398 13.0595 7.8189 -6.5782 -5.3812 -0.2349 0.0000 -15.9753 -17.3068 0.2076 2.5870 2.1157 -1.1330 -2.4458 -54.1935 -49.9373 -4.2562 0.0000 0.0000 -461.5473 C00090432 0 17 -30.9800 -96.0000 -25.4957 -24.2815 -1.2141 -20.6750 -19.4612 -1.2138 3.0482 -20.5416 -24.2786 -7.9784 16.0520 -4.3366 -29.5519 -19.4612 5.3742 -15.4649 4.7400 21.1900 446.9400 6.6600 19.7000 295.9500 0.9800 1.4900 150.9900 0.0000 0.0000 0.0000 21.6700 21.6700 22.4200 -112.0800 0.0000 0.7500 22.1100 22.1100 -24.6100 0.3400 0.0000 153.9200 0.0000 1.7500 0.7500 43.8200 43.8200 1.9400 31.4800 0.0000 -1.4000 38.8900 38.8900 -37.3900 1.0000 0.0000 0.0000 0.0000 0.7500 -17.2793 0.0000 3.0928 -17.0320 0.0000 -3.3400 -67.7549 -86.4995 2.0087 10.2307 8.6890 -1.2874 -0.8965 0.0000 0.0000 -9.3913 -13.3975 0.2543 2.0266 2.3512 -0.2217 -0.4042 -36.0130 -32.9939 -1.4545 0.0000 -1.5646 -367.3639 C00116845 0 19 -30.8300 -76.0000 -14.8096 -10.9851 -3.8245 -0.6110 3.2341 -3.8451 9.9062 -3.2522 -10.9846 -31.8092 44.2759 -4.7344 -6.5378 3.2341 7.9728 -17.7447 13.1600 65.6500 498.8300 12.7200 47.3500 372.1600 14.4500 18.3000 126.6700 0.0000 0.0000 0.0000 14.8800 14.8800 19.5800 -97.9200 1.1800 3.5200 16.5500 16.5500 -21.2600 0.4300 0.0000 122.4500 0.0000 1.1800 3.5200 20.6900 20.6900 0.8700 20.8500 0.0000 -8.8500 35.5700 35.5700 -36.5000 0.4400 0.0000 0.0000 0.0000 1.1300 -12.1796 0.8786 1.2149 -12.8154 0.0000 -1.4576 -49.3479 -72.5551 1.2128 15.7657 6.2287 0.0000 0.0000 0.0000 0.0000 -6.2756 -11.2377 0.1535 3.1231 1.6855 0.0000 0.0000 -35.2975 -31.0933 -4.2042 0.0000 0.0000 -338.1576 C00161269 0 19 -33.8400 -40.0000 -13.4245 -8.4046 -5.0200 -1.1037 3.9511 -5.0549 37.9278 -9.7205 -8.4026 -29.4102 32.6409 -4.5485 -8.8409 3.9511 3.6604 -16.4525 6.3600 30.4800 479.4900 8.1200 30.4800 375.2800 0.0000 0.0000 104.2100 0.0000 0.0000 0.0000 13.2600 13.2600 20.2000 -100.9800 3.1200 3.8200 17.3200 17.3200 -24.2600 0.7000 0.0000 162.4400 1.0000 3.1200 3.8200 6.3000 6.3000 0.9600 30.5100 0.0000 -36.6100 33.4600 33.4600 -41.9900 0.6900 0.0000 0.0000 8.3400 1.1300 -16.3268 0.0000 3.0261 -17.4839 0.0000 -1.8690 -73.2227 -87.2655 2.3566 12.5029 5.2270 -2.6585 -3.3851 0.0000 0.0000 -11.0192 -13.5161 0.2983 2.4767 1.4144 -0.4579 -1.2347 -38.3928 -40.9011 2.5083 0.0000 0.0000 -380.8324 C00163793 0 23 -25.1600 -89.0000 -29.6560 -29.4344 -0.2216 -25.2610 -25.0460 -0.2150 38.5191 -13.1482 -29.4346 -7.5875 28.8784 -5.0044 -31.8749 -25.0460 11.6053 -18.4343 14.6500 78.6600 536.7300 16.2400 69.0900 425.5200 8.6000 9.5700 111.2100 0.0000 0.0000 0.0000 11.5200 11.5200 17.0400 -85.1800 1.9900 3.5200 11.5200 11.5200 -17.0400 0.0000 0.0000 128.5900 1.3600 1.9900 3.5200 28.8200 28.8200 0.0000 25.0000 0.0000 -5.5500 32.0200 32.0200 -35.2600 0.0000 0.0000 0.0000 3.2300 0.0000 -14.2495 0.0000 1.9463 -12.6916 0.0000 -3.5042 -54.0072 -77.1796 1.4653 18.1314 4.6391 -0.3333 -0.7301 0.0000 0.0000 -8.0873 -11.9540 0.1855 3.5917 1.2553 -0.0574 -1.1085 -29.9196 -28.9020 -1.0176 0.0000 0.0000 -378.8864 C00169545 0 16 -31.3400 -90.0000 -25.6044 -19.5825 -6.0218 -18.7406 -12.6558 -6.0848 2.5403 -19.1248 -19.5825 -28.4821 32.8442 -3.9045 -17.0241 -12.6558 9.7751 -14.1434 20.7100 91.5700 442.1200 22.0900 57.0800 258.4600 18.7800 34.4900 183.6600 0.0000 0.0000 0.0000 15.9700 15.9700 17.4600 -87.3000 1.3000 0.1900 16.0700 16.0700 -17.5600 1.6100 0.0000 57.3700 0.0000 1.3000 0.1900 30.1400 30.1400 1.9600 21.4900 0.0000 -1.3800 31.8000 31.8000 -27.3400 1.6100 0.0000 0.0000 0.0000 0.1900 -11.3676 0.0000 1.3285 -6.6798 0.0000 -6.0163 -43.5367 -54.8412 1.8065 10.0954 13.4369 -10.9276 -0.8360 -2.2707 0.0000 -7.0132 -8.4941 0.2287 1.9998 3.6360 -1.8821 -2.5015 -28.6655 -20.6284 -8.0371 0.0000 0.0000 -287.3610 C00172254 0 22 -38.5300 -104.0000 -23.8225 -18.1448 -5.6776 -20.4268 -14.6788 -5.7480 24.2978 0.6709 -18.1448 -34.4883 57.8513 -4.5474 -20.1932 -14.6788 10.9254 -16.4398 27.3700 148.9500 544.2100 24.1900 87.5300 361.8100 33.2400 60.2200 181.1900 100.0000 1.2100 1.2100 13.5200 13.5200 19.1200 -95.6100 1.8900 3.7100 15.2900 15.2900 -20.9000 0.4500 0.0000 119.0300 0.0000 1.8900 3.7100 11.3400 11.3400 1.9400 19.9500 0.0000 -18.0400 24.5200 24.5200 -33.1300 1.0200 0.0000 0.0000 10.1800 0.7500 -16.8654 0.4073 1.5480 -12.1407 0.0000 -6.6800 -48.9800 -61.2101 2.1902 12.2102 4.3282 -4.1940 -2.3046 0.0000 0.0000 -7.5478 -9.4805 0.2773 2.4188 1.1712 -0.7223 -1.2121 -32.9948 -28.7703 -4.2245 0.0000 0.0000 -336.1301 C00173008 0 20 -35.1500 -108.0000 -37.7646 -36.4158 -1.3488 -34.1537 -32.8094 -1.3443 10.7252 -26.4537 -36.4134 -9.6653 24.6079 -4.9829 -42.0182 -32.8094 8.5876 -17.7964 7.2500 38.2100 527.0400 7.7900 38.0400 488.2800 0.4400 0.1700 38.7600 0.0000 0.0000 0.0000 22.5000 22.5000 24.8400 -124.1800 0.4600 1.8700 25.4800 25.4800 -27.8100 0.9800 0.0000 184.9200 1.0000 0.4600 1.8700 11.4000 11.4000 1.2100 34.3100 0.0000 -36.9900 55.5400 55.5400 -56.2800 1.0000 0.0000 0.0000 0.0000 1.8700 -22.3562 0.0000 0.1252 -18.5533 0.0000 -3.9282 -82.0382 -101.4261 1.1910 16.3260 5.4466 -1.8919 -1.6837 0.0000 0.0000 -11.8417 -15.7094 0.1508 3.2341 1.4738 -0.3259 -0.6651 -52.4938 -45.2409 -7.2529 0.0000 0.0000 -416.7590 C00187223 0 17 -32.8400 -61.0000 -31.3663 -29.3021 -2.0641 -27.7668 -25.6937 -2.0731 9.1041 -23.3317 -29.3015 -14.1822 24.3762 -4.2242 -33.6565 -25.6937 7.1113 -15.0740 6.4400 29.8100 462.6400 8.6300 29.6400 343.6300 0.1400 0.1700 119.0100 0.0000 0.0000 0.0000 21.9300 21.9300 23.6100 -118.0600 0.0000 1.6800 11.5400 11.5400 -18.5400 0.0400 0.0000 132.4600 1.0000 5.3200 1.6800 42.6600 42.6600 0.3700 32.4800 0.0000 -2.3700 30.4800 30.4800 -29.7500 0.2400 0.0000 0.0000 0.0000 0.0000 -8.2905 0.0000 9.4860 -16.1146 0.0000 -1.6619 -65.5547 -86.9276 2.2005 13.6237 7.4455 -1.7533 -0.1434 0.0000 0.0000 -9.0632 -13.4638 0.2786 2.6988 2.0147 -0.3020 -0.2894 -31.5105 -24.2218 -2.0076 0.0000 -5.2811 -369.0175 C00211886 0 20 -28.6500 -85.0000 -35.4450 -34.1512 -1.2938 -33.4402 -32.1446 -1.2956 19.4926 -25.3755 -34.1484 -11.7109 25.2769 -4.7931 -41.4426 -32.1446 8.0706 -17.3686 7.0600 35.2700 499.8800 6.2900 28.8300 458.2400 15.4700 6.4400 41.6500 0.0000 0.0000 0.0000 20.4900 20.4900 21.4500 -107.2700 0.2300 0.7400 21.7600 21.7600 -22.7300 0.0100 0.0000 172.3400 1.1500 0.2300 0.7400 29.2000 29.2000 0.1700 27.9900 0.0000 -9.4500 41.4300 41.4300 -43.0300 0.0500 0.4800 0.0000 1.6900 0.7400 -19.2554 0.0000 0.0338 -17.3741 0.0000 -1.9152 -68.5626 -88.4258 1.1161 13.7284 7.6223 -2.4689 -0.1347 0.0000 0.0000 -9.4875 -13.6958 0.1413 2.7195 2.0625 -0.4252 -0.2898 -38.4095 -34.7821 -3.6274 0.0000 0.0000 -398.1527 C00222232 0 23 -28.9200 -128.0000 -5.7422 -5.3094 -0.4328 12.1641 12.5995 -0.4354 9.7796 5.1163 -5.3122 -5.9865 21.3801 -4.9651 4.3929 12.5995 10.9533 -19.1600 6.5700 34.9000 531.1800 4.7500 19.8500 418.2300 13.3200 15.0500 112.9500 0.0000 0.0000 0.0000 22.8900 22.8900 26.3300 -131.6600 1.9500 1.5000 19.6500 19.6500 -23.7900 0.0000 0.0000 182.1300 1.1700 2.6400 1.5000 41.5500 41.5500 0.0000 33.5600 0.0000 -4.5900 43.0000 43.0000 -46.0000 0.0000 0.0000 0.0000 0.0000 1.5000 -16.2820 0.5314 3.1134 -19.9268 0.0000 0.0000 -68.7165 -97.3705 3.3417 18.7294 6.6382 -0.0553 0.0000 0.0000 0.0000 -9.1613 -15.0812 0.4230 3.7102 1.7963 -0.0095 0.0000 -42.3965 -42.3647 -0.0318 0.0000 0.0000 -465.3113 C00222331 0 23 -31.3000 -99.0000 -24.1444 -21.0176 -3.1268 -19.8027 -16.6727 -3.1300 8.6545 -16.3882 -21.0161 -28.4770 37.6763 -4.5714 -26.9885 -16.6727 6.6735 -16.9893 29.5200 161.7400 547.9600 26.2400 109.4900 417.2600 39.9700 52.2500 130.7100 0.0000 0.0000 0.0000 10.3500 10.3500 13.7200 -68.6000 0.7100 2.6600 10.5700 10.5700 -13.9300 0.0000 0.0000 97.2000 1.1400 0.7100 2.6600 25.5200 25.5200 0.0000 20.8800 0.0000 -3.1900 24.6700 24.6700 -27.6700 0.0000 0.0000 0.0000 0.0000 1.5000 -8.6836 0.4000 1.3015 -10.3851 0.0000 0.0000 -29.1887 -51.2671 2.2221 19.2809 0.5755 0.0000 0.0000 0.0000 0.0000 -3.6972 -7.9405 0.2813 3.8194 0.1557 0.0000 -0.0132 -25.2135 -24.2335 -0.9799 0.0000 0.0000 -314.0742 C00262592 0 20 -33.8400 -45.0000 13.1744 16.2893 -3.1149 49.7632 52.8966 -3.1335 44.1832 23.0359 16.2942 -26.2409 37.8740 -4.8915 43.3149 52.8966 7.6515 -17.2332 5.1900 26.7200 515.2400 5.6000 26.7200 476.7100 0.0000 0.0000 38.5300 0.0000 0.0000 0.0000 13.6000 13.6000 20.3600 -101.8000 2.8800 3.8800 17.3600 17.3600 -24.1200 0.6900 0.0000 168.6400 1.3300 2.8800 3.8800 -25.8000 -25.8000 0.7000 25.0300 0.0000 -60.9200 41.1300 41.1300 -43.0400 0.7000 0.0000 0.0000 0.2700 1.8700 -19.3954 0.2462 1.8142 -18.1720 0.0000 -3.2837 -70.7140 -89.0071 2.4895 13.1565 6.5870 -2.0183 -1.9216 0.0000 0.0000 -10.6156 -13.7859 0.3152 2.6062 1.7824 -0.3476 -1.1858 -40.8324 -43.5080 2.6756 0.0000 0.0000 -395.8739 C00336486 0 18 -22.5200 -73.0000 -25.7202 -19.2225 -6.4977 -21.4256 -14.8983 -6.5273 5.8031 -10.8886 -19.2226 -89.7647 102.4238 -4.3251 -24.2071 -14.8983 6.4127 -15.7216 14.9800 69.3900 463.2500 19.4100 60.2300 310.2100 5.9900 9.1600 153.0500 0.0000 0.0000 0.0000 13.7400 13.7400 17.1400 -85.7200 0.6500 2.7500 16.1300 16.1300 -20.2500 0.8800 0.0000 101.2300 0.0000 1.3800 2.7500 28.4000 28.4000 6.6300 19.1900 0.0000 -4.6200 31.1700 31.1700 -27.4100 2.0000 0.0000 0.0000 0.0000 1.1200 -9.9183 0.9662 2.5775 -10.1220 0.0000 -3.3400 -50.4180 -62.4432 1.9574 13.3740 4.2603 -2.4135 -5.1531 0.0000 0.0000 -8.2170 -9.6715 0.2478 2.6493 1.1528 -0.4157 -2.1797 -27.3011 -24.9774 -2.3238 0.0000 0.0000 -276.0012 C00337613 0 22 -36.0400 -106.0000 -32.9628 -30.3484 -2.6144 -28.2189 -25.5997 -2.6193 24.6448 -20.1650 -30.3473 -23.6756 38.9641 -5.1062 -38.6091 -25.5997 5.7654 -18.7749 11.6000 62.9800 542.8900 12.8200 60.3400 470.6400 3.6600 2.6400 72.2500 0.0000 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