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 C00320499 0 25 -33.8800 -120.0000 -35.2266 -31.1069 -4.1197 -32.0573 -27.9398 -4.1174 21.6718 7.6328 -31.1083 -15.5276 59.0625 -4.7938 184.3159 -27.9398 229.3122 -17.0565 22.8900 129.1400 564.0800 22.8900 129.1400 564.0800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11.0200 11.0200 19.2300 -96.1400 2.4000 5.8000 15.0400 15.0400 -23.2500 0.0000 0.0000 151.8400 0.0000 2.4000 5.8000 36.7700 36.7700 0.0000 33.5800 0.0000 -9.4000 35.1100 35.1100 -40.2700 0.0000 0.0000 0.0000 0.6600 2.2500 -14.4918 0.7326 1.6988 -16.9232 0.0000 0.0000 -50.3376 -75.7845 2.6099 18.9576 5.9907 -1.7319 0.0000 -0.3794 0.0000 -6.6118 -11.7379 0.3304 3.7554 1.6210 -0.2983 -0.2824 -37.1588 -34.6970 -2.4617 0.0000 0.0000 -385.5218 C00350860 0 24 -21.9800 -93.0000 -74.0393 -21.8299 -52.2094 -65.9679 -13.7430 -52.2249 19.3724 -27.7119 -21.8343 -2740.5500 2739.7344 -5.0620 87.1628 -13.7430 119.4668 -18.5611 25.4100 156.1600 614.5700 26.4000 149.8800 567.6400 13.3700 6.2700 46.9300 0.0000 0.0000 0.0000 13.7400 13.7400 19.4600 -97.2900 1.3400 4.3800 11.0600 11.0600 -16.7700 0.0000 0.0000 138.7300 1.9300 1.3400 4.3800 14.4600 14.4600 0.0000 25.5900 0.0000 -20.7300 30.3100 30.3100 -37.6600 0.0000 0.0000 0.0000 2.8500 2.2500 -13.8862 0.6788 0.9733 -15.5384 0.0000 0.0000 -35.0555 -62.9169 1.5099 22.9419 3.4566 -0.0468 0.0000 -0.0001 0.0000 -4.1889 -9.7449 0.1911 4.5446 0.9353 -0.0081 -0.1070 -38.5678 -34.1320 -1.0191 0.0000 -3.4167 -368.5836 C00411298 0 24 -23.8600 -72.0000 -24.7573 -21.4847 -3.2726 -19.0385 -15.7345 -3.3040 29.5839 14.1641 -21.4895 -49.4718 89.6719 -4.5464 174.7746 -15.7345 206.3484 -15.8393 36.7500 224.9500 612.0700 33.3400 183.5200 550.5200 67.3100 41.4300 61.5500 0.0000 0.0000 0.0000 11.9000 11.9000 14.0900 -70.4600 0.0400 2.1500 16.1900 16.1900 -18.3800 1.0000 0.0000 106.9800 1.1500 0.0400 2.1500 -13.6600 -13.6600 3.9000 24.7300 0.0000 -51.5600 32.0500 32.0500 -33.3600 1.0000 0.0000 0.0000 0.0000 2.1500 -14.7896 0.2824 0.2314 -11.9633 0.0000 -3.3400 -12.5549 -37.8672 1.3233 23.9749 0.0141 0.0000 0.0000 0.0000 0.0000 -0.9445 -5.8651 0.1675 4.7493 0.0038 0.0000 0.0000 -33.0201 -25.0133 -8.0067 0.0000 0.0000 -300.8089 C00521886 0 26 -34.0800 -91.0000 -37.3396 -38.4242 1.0846 -34.9975 -36.0806 1.0832 367.1602 5.0518 -38.4234 81.0600 -32.5000 -5.0849 224.6105 -36.0806 278.8956 -18.2045 23.9800 148.2600 618.1600 24.4900 148.2600 605.4500 0.0000 0.0000 12.7200 0.0000 0.0000 0.0000 12.8400 12.8400 25.1600 -125.7900 1.2400 11.0700 7.0400 7.0400 -19.3500 0.0000 0.0000 152.5900 1.5500 1.2400 11.0700 -93.1500 -93.1500 0.0000 33.9900 0.0000 -139.8800 -23.1800 -23.1800 -44.7700 0.0000 0.0000 0.0000 64.9500 1.5000 -18.6345 0.2560 0.6590 -19.5495 0.0000 0.0000 -51.9565 -76.1240 2.0950 18.4891 3.6027 -0.0194 0.0000 0.0000 0.0000 -6.9046 -11.7905 0.2652 3.6626 0.9749 -0.0033 -0.0134 -38.9624 -39.4045 0.4421 0.0000 0.0000 -426.4485 C00622428 0 28 -35.2100 -99.0000 -34.8383 -36.6317 1.7935 -30.0439 -31.8406 1.7967 43.0029 5.2793 -36.6345 25.7020 21.5469 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0.0000 -11.2600 50.8900 50.8900 -53.2000 1.0000 0.0000 0.0000 0.0000 2.6600 -22.3693 0.2000 0.2466 -19.4759 0.0000 -3.3400 -59.9090 -82.7563 1.6239 17.1027 11.3113 -6.5378 -0.0092 -0.6437 0.0000 -8.4848 -12.8177 0.2056 3.3879 3.0608 -1.1260 -1.1953 -55.5847 -46.3206 -4.9022 0.0000 -4.3620 -430.5169 C00647019 0 30 -29.8700 -116.0000 -27.1886 -28.3673 1.1787 -21.8139 -22.9925 1.1786 14.5376 15.1783 -28.3703 30.6286 17.8906 -4.9706 172.1756 -22.9925 214.2560 -19.0879 30.1400 198.6500 659.0400 21.7800 95.4500 438.1600 46.7200 103.2000 220.8800 0.0000 0.0000 0.0000 19.7300 19.7300 23.3500 -116.7500 0.4700 3.1500 14.6000 14.6000 -18.8700 0.0000 0.0000 146.7900 1.4800 1.1100 3.1500 38.4900 38.4900 0.0000 30.3800 0.0000 -3.2800 41.1900 41.1900 -44.5700 0.0000 0.0000 0.0000 0.0000 1.6900 -13.6166 1.5138 1.0815 -16.2119 0.0000 0.0000 -39.1679 -64.0675 2.0728 17.8840 4.9496 -0.0040 0.0000 -0.0028 0.0000 -4.7794 -9.9231 0.2624 3.5427 1.3393 -0.0007 0.0000 -48.0216 -38.2208 -6.4039 0.0000 -3.3969 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19.5700 22.1000 -110.4900 0.6600 1.8800 14.7300 14.7300 -17.2600 0.0000 0.0000 125.7400 1.1400 0.6600 1.8800 6.8300 6.8300 0.6900 30.6100 0.0000 -35.9500 38.5200 38.5200 -42.2800 0.0000 0.0000 0.0000 0.0000 1.8800 -16.5830 0.0000 1.0648 -17.6478 0.0000 0.0000 -44.8081 -71.0132 1.4567 17.2098 9.0170 -1.0378 -0.4401 -0.0005 0.0000 -5.6209 -10.9989 0.1844 3.4092 2.4399 -0.1788 -0.4767 -40.0309 -34.0023 -1.1859 0.0000 -4.8428 -389.3474 C00805199 0 24 -32.8500 -90.0000 -23.6950 -27.3977 3.7028 -18.8188 -22.5203 3.7014 12.6798 10.3123 -27.3972 140.3526 -97.9062 -4.7368 264.4813 -22.5203 305.1799 -18.1783 25.5300 143.2600 561.0900 20.4600 72.2300 352.9600 34.1300 71.0300 208.1300 0.0000 0.0000 0.0000 18.6100 18.6100 21.3000 -106.5000 0.0300 2.6500 9.5500 9.5500 -12.2300 0.0000 0.0000 93.9600 1.6600 0.0300 2.6500 34.5000 34.5000 0.0000 29.1900 0.0000 -5.6300 40.2400 40.2400 -41.3600 0.0000 0.0000 0.0000 0.0000 0.5600 -12.0314 0.6055 0.2476 -12.8844 0.0000 0.0000 -39.2320 -62.5999 1.6659 14.3493 8.4634 -0.4333 -0.6773 -0.0001 0.0000 -4.6966 -9.6958 0.2109 2.8425 2.2901 -0.0746 -0.2697 -35.1385 -27.0374 -4.1674 0.0000 -3.9337 -376.6927 C00828299 0 34 -22.3800 -92.0000 45.3438 -22.4247 67.7686 48.9377 -18.8282 67.7659 8.1767 62.1505 -22.4245 4605.8013 -4516.7500 -4.4765 165.8213 -18.8282 200.5690 -15.9195 45.0500 299.4700 664.8100 40.2700 196.1200 487.0700 58.1400 103.3400 177.7300 0.0000 0.0000 0.0000 18.0000 18.0000 23.3600 -116.8200 2.3700 3.0000 14.6600 14.6600 -20.0200 0.0000 0.0000 124.3000 0.0000 2.3700 3.0000 21.2000 21.2000 0.0000 21.7700 0.0000 -8.7300 24.3100 24.3100 -30.3100 0.0000 0.0000 0.0000 0.0000 3.0000 -9.4656 0.3522 3.1271 -12.9449 0.0000 0.0000 -14.0952 -32.6297 2.1113 11.6432 4.8485 -0.0661 -0.0024 0.0000 0.0000 -1.4443 -5.0539 0.2673 2.3064 1.3120 -0.0114 -0.2648 -32.9647 -32.7481 -0.2166 0.0000 0.0000 -331.9699 C00829852 0 28 -34.1400 -121.0000 -42.1252 -40.2094 -1.9158 -38.9880 -37.0597 -1.9283 12.7848 -2.9943 -40.2034 -29.8257 72.2500 -5.2153 150.1198 -37.0597 206.3437 -19.1643 21.6800 132.6700 611.9700 20.8700 98.6600 472.6900 24.4200 34.0100 139.2800 0.0000 0.0000 0.0000 22.5500 22.5500 26.2700 -131.3400 1.3400 2.3800 15.7700 15.7700 -19.4900 0.0000 0.0000 181.1000 2.8000 1.3400 2.3800 34.3400 34.3400 0.3700 31.7700 0.0000 -9.7000 45.5200 45.5200 -47.7700 0.0000 0.0000 0.0000 0.0000 1.1300 -17.4591 3.3635 0.7662 -19.4418 0.0000 -2.1471 -58.6863 -84.7353 1.8269 16.5499 10.9706 -1.3793 -1.8406 -0.0785 0.0000 -8.2763 -13.1242 0.2313 3.2784 2.9686 -0.2376 -1.3928 -54.8334 -45.9922 -8.8413 0.0000 0.0000 -422.0544 C00844385 0 27 -24.5000 -96.0000 -30.3051 -28.0284 -2.2768 -25.1948 -22.8467 -2.3481 41.4716 3.6396 -28.0340 7.2973 29.2344 -4.8580 172.6021 -22.8467 213.1896 -17.7408 28.6400 176.8900 617.6000 32.7700 145.0600 442.6300 18.1900 31.8300 174.9600 0.0000 0.0000 0.0000 12.9100 12.9100 18.0800 -90.3800 3.1700 2.0000 7.4000 7.4000 -12.5600 0.2800 0.0000 103.1100 2.3100 3.1700 2.0000 -13.9900 -13.9900 0.9900 23.1400 0.0000 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