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 C00716006 0 31 -36.4300 -155.0000 0.9540 3.5683 -2.6143 25.1699 27.7827 -2.6128 10.8041 13.6054 3.5532 -20.0902 35.9971 -5.8547 17.2008 27.7827 10.1849 -20.7668 20.6000 149.8000 727.1700 13.8800 85.4100 615.5300 57.6700 64.3800 111.6500 0.0000 0.0000 0.0000 25.7300 25.7300 30.0900 -150.4300 2.4800 1.8800 21.0600 21.0600 -25.4200 0.0000 0.0000 207.5300 1.6900 2.4800 1.8800 39.4500 39.4500 0.0300 33.2700 0.0000 -6.3300 54.4900 54.4900 -58.2400 0.0000 0.0000 0.0000 0.0000 1.8800 -18.4849 1.6964 2.1686 -22.3499 0.0000 0.0000 -61.6019 -89.5570 2.2729 23.2429 2.4503 -0.0020 -0.0090 0.0000 0.0000 -8.3811 -13.8710 0.2877 4.6042 0.6630 -0.0003 -0.0648 -51.5718 -53.6496 2.0778 0.0000 0.0000 -430.3992 C00752423 0 31 -34.7100 -121.0000 -38.7981 -36.3848 -2.4133 -36.8057 -34.3839 -2.4217 21.5133 -30.5817 -36.3973 -17.4116 27.9959 -4.7687 -40.6639 -34.3839 10.3060 -16.5860 38.2900 267.4700 698.4700 33.8800 198.3400 585.4200 61.1500 69.1300 113.0600 0.0000 0.0000 0.0000 15.7900 15.7900 18.3100 -91.5300 0.0800 2.4400 15.7400 15.7400 -18.2600 0.8400 0.0000 121.0300 1.6300 0.0800 2.4400 15.6100 15.6100 0.0200 32.2100 0.0000 -28.7100 43.4500 43.4500 -45.5800 0.9100 0.0000 0.0000 0.0000 2.4400 -14.9540 0.4934 0.1677 -12.7242 0.0000 -2.8909 -36.4158 -59.3047 1.4041 19.4907 2.2308 -0.1478 -0.0890 0.0000 0.0000 -4.6312 -9.1854 0.1778 3.8610 0.6036 -0.0254 -0.0627 -41.5738 -37.1650 -4.4088 0.0000 0.0000 -344.0674 C00793923 0 26 -39.3300 -169.0000 -45.4308 -43.9224 -1.5084 -42.5744 -41.0611 -1.5133 8.2262 -26.3700 -43.9257 -13.4422 36.2681 -5.2702 -46.2379 -41.0611 14.6184 -19.7953 20.3900 133.2900 653.6500 16.4400 77.9300 474.1200 30.8300 55.3600 179.5300 0.0000 0.0000 0.0000 31.2800 31.2800 36.0600 -180.2900 1.8300 2.9500 19.6100 19.6100 -24.3900 0.0000 0.0000 192.2700 1.4000 1.8300 2.9500 32.2300 32.2300 0.0000 36.7200 0.0000 -18.2600 54.8400 54.8400 -58.2000 0.0000 0.0000 0.0000 0.0000 1.6800 -13.9783 3.0290 2.6335 -19.6408 0.0000 0.0000 -72.0016 -98.7238 2.1973 17.6481 11.7331 -3.8674 -0.8246 -0.1642 0.0000 -9.6575 -15.2908 0.2782 3.4960 3.1749 -0.6661 -0.6496 -54.4483 -52.2228 -2.2254 0.0000 0.0000 -419.5150 C00803688 0 31 -30.2400 -114.0000 -24.4427 -22.7391 -1.7036 -16.8046 -15.0891 -1.7155 56.9464 -12.7418 -22.7477 -7.4895 22.9736 -5.4782 -21.9113 -15.0891 12.8674 -19.6896 26.1700 178.4900 682.0000 26.8000 164.0300 612.1200 20.7000 14.4700 69.8800 0.0000 0.0000 0.0000 16.1300 16.1300 22.4900 -112.4700 2.9300 3.4300 13.7700 13.7700 -20.1300 0.2300 0.0000 150.6000 1.4700 2.9300 3.4300 -16.4100 -16.4100 0.3300 28.5700 0.0000 -56.0200 29.4600 29.4600 -32.1200 0.2500 0.0000 0.0000 1.9100 0.7500 -12.3297 1.1454 2.8444 -15.5067 0.0000 -0.8128 -33.9677 -67.2190 2.4830 28.9856 5.1546 -2.0909 -1.2810 0.0000 0.0000 -3.7262 -10.4112 0.3143 5.7418 1.3948 -0.3601 -0.4059 -39.6637 -33.0971 -6.5665 0.0000 0.0000 -390.0293 C00870390 0 28 -32.1700 -40.0000 -28.4848 -25.1269 -3.3579 -26.2532 -22.8892 -3.3639 16.6321 -18.7188 -25.1303 -24.4320 35.8374 -4.9939 -33.7570 -22.8892 7.2463 -18.1141 31.7400 204.4600 644.0900 26.4100 120.4000 455.7900 44.6400 84.0600 188.3000 0.0000 0.0000 0.0000 28.2400 28.2400 31.3600 -156.7800 1.9900 1.1200 19.6800 19.6800 -22.7900 0.5300 0.0000 166.2300 1.5200 1.9900 1.1200 32.0300 32.0300 1.0200 25.1900 0.0000 -3.6300 47.8200 47.8200 -48.4800 0.5300 0.0000 0.0000 0.0000 1.1200 -18.2729 0.5888 0.6397 -17.7043 0.0000 -1.7971 -28.5136 -49.5764 1.4306 18.2352 1.4189 -0.0042 -0.0176 0.0000 0.0000 -3.5731 -7.6786 0.1811 3.6123 0.3839 -0.0007 -0.0710 -49.4716 -41.4956 -7.9760 0.0000 0.0000 -303.0394 C01087585 0 30 -38.0300 -129.0000 -43.1127 -41.6157 -1.4970 -41.5432 -40.0422 -1.5010 21.6861 -26.6731 -41.6314 -16.2030 36.5884 -5.4270 -45.4016 -40.0422 14.6650 -20.0244 28.6000 201.8300 705.5900 26.9800 184.2700 683.0100 77.7700 17.5600 22.5700 0.0000 0.0000 0.0000 18.5500 18.5500 20.8100 -104.0600 0.4100 1.8500 13.3900 13.3900 -15.6500 0.0000 0.0000 113.7800 1.2300 0.4100 1.8500 32.0500 32.0500 0.1700 32.4800 0.0000 -12.7800 49.7600 49.7600 -52.0500 0.0000 0.0000 0.0000 0.0000 1.1500 -11.5882 0.0000 0.8160 -12.4042 0.0000 0.0000 -52.8647 -77.1889 1.2615 20.9839 11.9733 -9.7655 -0.1290 0.0000 0.0000 -6.4326 -11.9554 0.1597 4.1568 3.2399 -1.6820 -0.3516 -47.0705 -38.7521 -0.5612 0.0000 -7.7573 -419.2037 C01106708 0 31 -31.0400 -6.0000 0.9809 2.6765 -1.6956 18.9752 20.6794 -1.7042 90.3839 19.2458 2.6703 -17.3247 38.6714 -4.7712 19.5859 20.6794 16.1413 -17.2348 30.5300 190.9200 625.4200 16.1200 63.2100 392.0200 54.7200 127.7100 233.4000 0.0000 0.0000 0.0000 1.5700 1.5700 20.5800 -102.8800 4.5700 14.4400 -7.9400 -7.9400 -11.0700 0.0000 0.0000 96.5100 2.2300 4.5700 14.4400 -4.6900 -4.6900 0.0000 26.8400 0.0000 -41.5900 -1.7700 -1.7700 -24.4300 0.0000 0.0000 0.0000 22.1400 2.0300 -1.4696 3.4852 4.6977 -9.6526 0.0000 0.0000 -17.2091 -55.3746 2.5112 24.3419 13.8172 -2.3083 -0.1942 -0.0024 0.0000 -0.3135 -8.5767 0.3179 4.8220 3.7389 -0.3976 -0.2180 -29.8070 -23.6665 -6.1405 0.0000 0.0000 -372.1572 C01127476 0 33 -31.3500 -126.0000 -34.0848 -34.0003 -0.0844 -30.2347 -30.1514 -0.0833 24.6596 -22.3367 -34.0090 -4.5087 21.0676 -4.8866 -34.7867 -30.1514 13.5100 -18.1453 35.8100 241.3200 673.8900 41.7100 159.3600 382.0500 28.0800 81.9600 291.8400 0.0000 0.0000 0.0000 8.3600 8.3600 17.2600 -86.3000 1.4000 7.5000 3.4900 3.4900 -12.3900 0.0000 0.0000 118.9300 2.7400 1.4000 7.5000 30.8200 30.8200 0.0300 27.7100 0.0000 -7.3100 33.0500 33.0500 -41.7700 0.0000 0.0000 0.0000 4.2200 2.2500 -10.8827 0.4693 1.6829 -13.0177 0.0000 -0.0172 -33.5702 -59.7077 2.0047 19.4222 5.2497 -0.1760 -0.0105 -0.3525 0.0000 -4.0559 -9.2478 0.2538 3.8474 1.4205 -0.0303 -0.2994 -42.1942 -35.1961 -6.9982 0.0000 0.0000 -368.4730 C01231968 0 37 -41.5000 -160.0000 1.2591 5.2428 -3.9836 33.2832 37.2768 -3.9936 64.3532 20.8524 5.2377 -63.3704 84.5940 -5.6089 31.2303 37.2768 13.8360 -19.8825 26.9100 199.0800 739.8300 17.9400 109.7100 611.6600 69.7200 89.3600 128.1800 0.0000 0.0000 0.0000 14.4000 14.4000 26.1200 -130.6100 5.4200 6.3000 9.4300 9.4300 -21.1600 0.0300 0.0000 185.5400 2.3900 5.4200 6.3000 7.2800 7.2800 0.2800 33.9800 0.0000 -39.7300 34.8100 34.8100 -48.9500 0.1200 0.0000 0.0000 11.4400 1.5300 -12.9307 1.1223 5.4461 -19.0614 0.0000 -0.4377 -51.9818 -79.2840 3.0619 21.4159 3.3624 -0.5380 -0.0000 0.0000 0.0000 -6.8630 -12.2799 0.3876 4.2423 0.9098 -0.0927 -0.0303 -52.2171 -45.4627 -6.7544 0.0000 0.0000 -447.4699 C01352798 0 30 -48.7700 -189.0000 -42.1351 -39.3193 -2.8158 -35.3172 -32.5008 -2.8164 48.7441 -28.3430 -39.3333 -20.8801 37.0454 -5.1751 -38.1860 -32.5008 13.1701 -18.8552 25.5300 173.9500 681.4300 26.4600 150.2300 567.7200 20.8600 23.7200 113.7100 0.0000 0.0000 0.0000 20.1600 20.1600 28.6200 -143.0900 0.9100 7.5500 13.1900 13.1900 -21.6500 0.0000 0.0000 172.0400 1.5500 0.9100 7.5500 -4.5000 -4.5000 0.1000 42.2800 0.0000 -62.7400 51.3700 51.3700 -69.9700 0.0200 0.3300 0.0000 17.0400 1.3100 -14.5724 2.3950 1.2370 -18.1324 0.0000 -0.0720 -62.8819 -105.1313 2.4051 31.4938 10.1703 -0.9214 -0.5803 -0.3181 0.0000 -7.4351 -16.2833 0.3045 6.2387 2.7520 -0.1587 -0.2883 -67.5940 -57.0293 -10.5647 0.0000 0.0000 -480.3588 C01358979 0 30 -44.8800 -133.0000 41.6912 41.8910 -0.1999 98.7745 98.9612 -0.1867 20.5643 64.5468 41.8921 -2.7593 30.8052 -5.3912 100.5295 98.9612 21.1755 -19.6072 21.1400 143.9500 680.9100 20.0500 127.4700 635.7800 36.5300 16.4800 45.1200 0.0000 0.0000 0.0000 14.3000 14.3000 23.2300 -116.1600 6.1400 2.7900 10.8700 10.8700 -19.8100 0.0000 0.0000 158.7800 1.6600 6.1400 2.7900 53.8200 53.8200 0.0000 45.6100 0.0000 -8.8900 53.8900 53.8900 -56.8900 0.0000 0.0000 0.0000 0.0000 1.5000 -12.3851 1.8224 6.1418 -20.3493 0.0000 0.0000 -68.0434 -104.7188 3.1368 29.3622 7.4631 -1.5001 -1.7867 0.0000 0.0000 -8.4538 -16.2194 0.3971 5.8164 2.0195 -0.2584 -0.2091 -51.8053 -43.7351 -3.9106 0.0000 -4.1596 -491.2742 C01378103 0 34 -47.6800 -157.0000 -44.1310 -42.2325 -1.8986 -36.3738 -34.4557 -1.9181 13.0669 -28.8259 -42.2465 -10.1909 29.0078 -5.3962 -37.2383 -34.4557 17.1472 -19.9298 29.9000 226.5000 757.4500 29.0200 173.9400 599.4900 33.2800 52.5600 157.9500 0.0000 0.0000 0.0000 23.4700 23.4700 28.3200 -141.5800 1.0200 3.8300 19.6300 19.6300 -24.4700 0.2300 0.0000 186.8600 1.4200 1.0200 3.8300 47.0000 47.0000 0.4800 44.2200 0.0000 -14.2800 61.7800 61.7800 -66.3400 0.2300 0.0000 0.0000 0.0000 2.6300 -16.9396 1.4533 1.5247 -19.5025 0.0000 -0.4152 -65.2552 -96.3927 2.1479 24.3674 7.6580 -1.6439 -1.3918 0.0000 0.0000 -8.8297 -14.9298 0.2719 4.8270 2.0722 -0.2831 -0.7879 -59.0952 -54.4096 -4.6857 0.0000 0.0000 -470.9918 C01531394 0 31 -38.6800 -190.0000 -26.4540 -24.9045 -1.5495 -15.1172 -13.5614 -1.5558 21.0258 -0.3708 -24.9106 -15.6817 45.2585 -5.0371 -15.6791 -13.5614 16.2763 -18.3940 24.0400 158.8300 660.6400 18.1100 76.3800 421.6700 34.5000 82.4500 238.9700 0.0000 0.0000 0.0000 26.5100 26.5100 31.2800 -156.4200 2.6800 2.1000 6.0100 6.0100 -10.7900 0.0400 0.0000 173.0800 5.8800 2.6800 2.1000 23.3800 23.3800 0.5100 33.3900 0.0000 -23.0300 49.4600 49.4600 -51.9600 0.1400 0.0000 0.0000 1.0400 0.9400 -13.0044 2.8052 2.7240 -18.3577 0.0000 -0.1758 -57.4447 -89.3602 2.9101 18.9650 14.3053 -2.8104 -1.2388 -0.2157 0.0000 -7.2964 -13.8404 0.3684 3.7568 3.8709 -0.4840 -0.9681 -50.2395 -46.0545 -4.1850 0.0000 0.0000 -434.5719 C01682548 0 24 -40.1400 -126.0000 -35.4904 -30.7639 -4.7266 -28.0805 -23.3687 -4.7118 3.0000 -8.0809 -30.7678 -26.1441 53.9106 -5.0796 -26.5222 -23.3687 15.9177 -19.0712 17.6700 107.7500 609.7900 18.0800 80.3400 444.3800 16.5700 27.4100 165.4100 0.0000 0.0000 0.0000 34.2500 34.2500 38.6000 -193.0200 3.6000 0.7500 17.9600 17.9600 -22.3100 1.2700 0.0000 175.1600 3.0800 3.6000 0.7500 40.1900 40.1900 1.4100 37.9000 0.0000 -13.3300 58.4500 58.4500 -56.0100 1.3100 0.0000 0.0000 0.0000 0.7500 -20.1576 0.8800 4.0034 -18.9515 0.0000 -6.0895 -74.0159 -95.3111 2.6921 12.3580 13.1070 -4.8138 -0.5874 -1.4608 0.0000 -11.1845 -14.7622 0.3408 2.4480 3.5467 -0.8291 -1.9287 -57.4597 -48.7082 -6.0436 0.0000 -2.7079 -434.0436 C01700877 0 26 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0.3700 15.7400 15.7400 -16.9200 0.0000 0.0000 142.6800 2.0500 0.8000 0.3700 -57.2500 -57.2500 0.3000 36.2800 0.0000 -107.4300 53.7500 53.7500 -53.0900 0.0000 0.4700 0.0000 0.0000 0.3700 -15.0239 0.3103 0.4342 -15.7683 0.0000 0.0000 -47.3769 -82.9263 1.7862 21.9702 12.0551 -0.1091 -0.1524 -0.0005 0.0000 -5.1384 -12.8440 0.2261 4.3521 3.2620 -0.0188 -0.1159 -48.6029 -40.2076 -8.3952 0.0000 0.0000 -411.3099 C02136476 0 36 -41.1900 -131.0000 22.7314 28.0507 -5.3193 40.0557 45.4413 -5.3856 37.4047 36.8611 28.0368 -35.6178 49.9731 -5.5310 34.9642 45.4413 10.1849 -20.6621 30.3000 229.0600 755.9000 30.5200 159.5200 522.6700 29.8200 69.5400 233.2400 0.0000 0.0000 0.0000 16.3300 16.3300 24.7500 -123.7700 4.3600 4.0700 10.5900 10.5900 -19.0200 0.9300 0.0000 148.5200 2.7200 4.3600 4.0700 38.8500 38.8500 1.2900 38.7800 0.0000 -15.7600 53.0200 53.0200 -53.6800 1.0400 0.0000 0.0000 1.5300 1.1300 -9.4669 6.8511 3.6683 -15.6405 0.0000 -4.3458 -58.9985 -89.1083 3.6775 19.9695 11.1659 -2.0059 -0.4013 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