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 C00116540 0 18 -29.1100 -36.0000 -29.1500 -18.0598 -11.0901 -26.1693 -15.0427 -11.1266 25.8174 -7.6205 -18.0603 -104.3413 118.7114 -3.9304 -21.8671 -15.0427 7.5816 -14.4060 24.6700 108.3500 439.1500 16.4100 33.1900 202.2100 31.7200 75.1600 236.9500 0.0000 0.0000 0.0000 18.2400 18.2400 21.8500 -109.2700 1.5100 2.1000 9.7300 9.7300 -13.3400 0.6200 0.0000 71.4800 1.0000 1.5100 2.1000 6.5800 6.5800 3.3300 15.8100 0.0000 -18.5000 22.3800 22.3800 -24.7100 1.9800 0.0000 0.0000 7.5100 0.3700 -4.5671 3.3190 1.6692 -7.1616 0.0000 -2.3937 -26.1898 -46.1012 1.1128 14.3316 9.4696 -3.1669 -0.9314 -0.9043 0.0000 -3.8155 -7.1404 0.1409 2.8390 2.5624 -0.5455 -1.6719 -24.7432 -18.9524 -5.7908 0.0000 0.0000 -247.9757 C00147855 0 19 -32.7500 -60.0000 -34.6739 -19.1386 -15.5353 -32.4739 -16.9595 -15.5145 29.9426 -2.1630 -19.1384 -130.9438 152.4683 -4.5491 -28.3163 -16.9595 4.7176 -16.0744 25.0700 124.8900 498.1400 18.4200 59.7500 324.3700 37.2400 64.3400 172.7700 80.0000 0.8000 1.0100 8.5800 8.5800 15.1200 -75.5900 1.0000 5.5400 5.6700 5.6700 -12.2100 2.0200 0.0000 52.4200 2.4100 1.0000 5.5400 1.1800 1.1800 3.3800 13.9200 0.0000 -21.3500 24.4400 24.4400 -19.7600 3.4200 0.0000 0.0000 1.9400 1.8200 -5.2922 9.1489 0.6317 -5.1314 0.0000 -9.9414 -26.2353 -39.6588 0.9094 12.3849 9.8565 -6.0986 -3.4914 -0.1375 0.0000 -3.0311 -6.1426 0.1151 2.4534 2.6671 -1.0504 -1.0738 -19.7054 -10.3681 -9.3373 0.0000 0.0000 -214.7718 C00153824 0 11 -19.8900 -56.0000 -20.4406 -12.1307 -8.3099 -18.9463 -10.6052 -8.3410 2.7254 -9.8172 -12.1307 -104.0750 109.2942 -2.9056 -15.2560 -10.6052 4.6011 -9.2519 29.7000 96.0700 323.4600 28.0800 67.6200 240.8100 34.4300 28.4600 82.6500 0.0000 0.0000 0.0000 9.7100 9.7100 12.6500 -63.2600 0.6900 2.2500 7.6400 7.6400 -10.5700 0.0900 0.0000 40.9100 0.0000 0.6900 2.2500 11.4000 11.4000 0.6000 10.5400 0.0000 -3.6900 12.3100 12.3100 -10.7400 0.9100 0.3600 0.0000 0.0000 1.1200 -5.8579 0.0000 1.6275 -4.6016 0.0000 -2.8839 0.9844 -21.0746 1.1528 13.6546 8.0189 -0.6934 -0.0739 0.0000 0.0000 1.0373 -3.2641 0.1459 2.7049 2.1699 -0.1194 -0.5998 -13.6297 -7.8071 -5.8226 0.0000 0.0000 -142.8386 C00166749 0 10 -29.6800 -68.0000 -19.1298 -9.9192 -9.2105 -15.8334 -6.6235 -9.2099 9.7752 -6.5034 -9.9198 -57.4416 63.9443 -3.0864 -9.3125 -6.6235 7.2557 -9.9446 19.7400 62.9500 318.8600 19.7200 57.4900 291.5700 20.0400 5.4700 27.2800 0.0000 0.0000 0.0000 12.9600 12.9600 15.7500 -78.7700 2.4200 0.3700 9.8700 9.8700 -12.6600 0.6600 0.0000 42.5500 0.0000 2.4200 0.3700 9.5100 9.5100 2.2300 14.3300 0.0000 -12.4300 10.7100 10.7100 -8.0600 0.8500 0.2800 0.0000 0.0000 0.3700 -4.9729 0.0000 2.9378 -5.1512 0.0000 -2.7595 -11.9386 -27.7771 2.1230 6.7082 8.3440 -1.3190 -0.0052 -0.0124 0.0000 -0.9016 -4.3023 0.2688 1.3288 2.2578 -0.2272 -0.2276 -8.1458 -5.4698 -2.6760 0.0000 0.0000 -157.1701 C00243912 0 25 -22.7300 -5.0000 -27.6640 -20.6725 -6.9916 -26.3777 -19.3686 -7.0091 19.0327 1.7337 -20.6741 -111.0114 137.8169 -4.3978 -24.7009 -19.3686 11.1862 -16.5184 32.5100 177.3700 545.5300 18.0800 54.6700 302.4300 50.4700 122.6900 243.1000 0.0000 0.0000 0.0000 12.0600 12.0600 13.7100 -68.5600 0.9000 0.7500 3.2200 3.2200 -4.8800 0.3600 0.0000 71.3000 3.9600 0.9000 0.7500 -17.4000 -17.4000 0.0000 13.5400 0.0000 -36.0100 20.3700 20.3700 -19.6600 0.7400 0.0000 0.0000 0.0000 0.7500 -0.2783 6.0638 0.6949 -7.0371 0.0000 0.0000 -18.3641 -31.8857 1.1086 15.1840 6.4768 -5.1015 -4.1463 0.0000 0.0000 -1.7726 -4.9386 0.1403 3.0078 1.7526 -0.8787 -0.8561 -20.2181 -12.0145 -8.2036 0.0000 0.0000 -221.5415 C00262026 0 22 -21.6000 -86.0000 -22.1122 -11.2414 -10.8708 -18.5451 -7.6690 -10.8762 12.3343 1.7654 -11.2423 -190.7425 207.7808 -4.0305 -14.9462 -7.6690 6.9762 -14.2535 35.6100 190.9900 536.3300 31.5300 104.8600 332.5900 42.2700 86.1300 203.7400 0.0000 0.0000 0.0000 9.5600 9.5600 15.3300 -76.6400 1.5600 4.2100 8.0400 8.0400 -13.8100 0.3200 0.0000 94.0400 1.4700 1.5600 4.2100 14.4700 14.4700 0.6000 16.4300 0.0000 -8.7300 25.8500 25.8500 -29.7500 0.3200 0.0000 0.0000 0.0000 2.4400 340282346638528859811704183484516925440.0000 2.7783 1.1948 -9.3881 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 -32.8408 1.0607 26.8442 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 0.0000 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 -0.8402 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 0.0000 0.0000 340282346638528859811704183484516925440.0000 C00311330 0 21 -27.8700 -103.0000 -37.7996 -28.5894 -9.2101 -36.3214 -27.0971 -9.2242 29.7756 -20.1279 -28.5895 -127.8559 140.6013 -4.2838 -33.8057 -27.0971 8.9275 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340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 0.0000 0.0000 340282346638528859811704183484516925440.0000 C01066233 0 15 -25.8900 55.0000 -22.7683 -9.8186 -12.9497 -18.7255 -5.6497 -13.0758 5.1058 -7.1606 -9.8181 -124.0834 129.8464 -3.1055 -13.0346 -5.6497 2.5660 -9.9509 34.0500 127.2700 373.8000 37.3200 81.0300 217.1300 29.5200 46.2500 156.6800 0.0000 0.0000 0.0000 15.0700 15.0700 17.9300 -89.6600 1.3600 1.5000 1.4700 1.4700 -4.3300 1.1700 0.0000 10.7100 2.4600 1.3600 1.5000 20.8100 20.8100 7.6000 9.5200 0.0000 0.1200 21.1800 21.1800 -16.8700 1.6900 0.0000 0.0000 0.0000 0.3700 -4.1889 3.8775 1.2125 -2.8155 0.0000 -6.4634 -24.9250 -27.9193 1.2188 9.5828 11.8703 -12.4792 -6.2057 -0.9928 0.0000 -3.9935 -4.3243 0.1543 1.8983 3.2120 -2.1493 -2.7845 -19.0971 -12.4404 -6.6567 0.0000 0.0000 -162.7465 C01122553 0 29 -38.1800 -89.0000 -34.5769 -26.2576 -8.3193 -31.7947 -23.4507 -8.3440 15.4073 -12.8923 -26.2583 -111.1198 129.4565 -4.9707 -32.2114 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