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 C00091191 0 25 -30.8000 -8.0000 120.1101 123.9632 -3.8530 173.0354 176.8705 -3.8352 7.3508 135.8647 124.0060 -23.3461 40.2754 -5.0706 169.0802 176.8705 10.7251 -18.5154 8.0000 42.4800 530.8800 9.9700 41.9900 421.2000 0.4500 0.5000 109.6800 0.0000 0.0000 0.0000 35.3700 35.3700 41.5500 -207.7700 5.0500 1.1300 19.5500 19.5500 -25.7300 0.9900 0.0000 177.3200 1.4900 5.0500 1.1300 34.3200 34.3200 4.9100 21.1300 0.0000 0.3500 47.6800 47.6800 -43.9500 2.0000 0.0000 0.0000 0.0000 1.1300 -16.4801 0.6828 5.6281 -21.0902 0.0000 -1.7008 -71.2956 -91.2129 3.4215 5.6780 10.8604 -0.0280 -0.0147 0.0000 0.0000 -9.6987 -14.1275 0.4331 1.1248 2.9388 -0.0048 -0.0630 -39.2193 -43.2436 4.0243 0.0000 0.0000 -404.6383 C00115493 0 23 -22.9700 -80.0000 -19.0014 -17.4948 -1.5066 -15.7550 -14.2803 -1.4748 32.8303 -10.6201 -17.4954 -6.6894 17.8174 -4.2527 -22.1466 -14.2803 7.6236 -15.4898 32.4100 171.7500 529.8700 20.9900 58.6500 279.4600 45.1700 113.1000 250.4100 0.0000 0.0000 0.0000 16.9700 16.9700 21.6100 -108.0700 0.0000 4.6400 9.4700 9.4700 -15.3600 1.0000 0.0000 102.1700 2.1100 1.2500 4.6400 16.2400 16.2400 0.5300 18.1000 0.0000 -9.1800 7.1800 7.1800 -29.9800 1.0000 0.0000 0.0000 23.9300 0.9400 -8.7483 2.3637 2.8990 -10.6711 0.0000 -3.3400 -24.8093 -41.6501 1.4380 9.9950 6.8584 -1.0408 0.0000 -0.4098 0.0000 -3.1478 -6.4510 0.1820 1.9799 1.8558 -0.1793 -0.5354 -31.6166 -26.0448 -4.9890 0.0000 -0.5828 -268.3195 C00236009 0 16 -25.1600 -58.0000 -19.1958 -10.7572 -8.4386 -15.5031 -7.0096 -8.4935 9.3338 -7.2513 -10.7573 -80.9330 88.6284 -4.1894 -17.9599 -7.0096 4.2193 -15.1696 18.6200 81.5900 438.2000 8.3200 24.3800 293.0600 39.4200 57.2100 145.1400 0.0000 0.0000 0.0000 18.0600 18.0600 19.8000 -99.0100 0.0000 1.7500 18.1300 18.1300 -19.8800 0.9000 0.0000 127.4800 1.3800 0.0000 1.7500 18.7100 18.7100 0.1300 16.0600 0.0000 -3.5000 37.4900 37.4900 -32.2000 2.0100 0.0000 0.0000 0.0000 0.3800 -16.5471 1.2175 0.1049 -13.1578 0.0000 -4.7117 -38.3572 -44.0035 0.9307 2.8828 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-12.6010 15.6290 -19.3767 9.7900 57.3100 585.1700 8.7100 42.6900 490.0000 15.3600 14.6200 95.1700 0.0000 0.0000 0.0000 29.1700 29.1700 37.8800 -189.4100 2.3600 6.3500 18.0800 18.0800 -26.7900 0.0000 0.0000 204.0100 1.0000 2.3600 6.3500 26.9100 26.9100 0.0000 35.9000 0.0000 -22.4600 57.6100 57.6100 -57.6100 0.0000 0.0000 0.0000 0.0000 0.0000 -20.6261 0.0000 1.9417 -22.5678 0.0000 0.0000 -73.6597 -93.1067 2.6809 12.3216 4.4447 0.0000 -0.0002 0.0000 0.0000 -10.4379 -14.4208 0.3394 2.4408 1.2027 0.0000 0.0000 -57.1260 -52.0353 -5.0908 0.0000 0.0000 -435.2455 C00469016 0 21 -35.4400 -88.0000 127.3453 130.5466 -3.2014 183.3175 186.4775 -3.1600 177.0013 143.0926 130.6055 -51.3301 68.6023 -4.7852 185.6911 186.4775 15.7408 -16.5272 7.1300 37.0100 519.1700 7.4300 36.5100 491.7400 1.8300 0.5000 27.4200 0.0000 0.0000 0.0000 27.2500 27.2500 33.5900 -167.9400 6.3400 0.0000 22.5200 22.5200 -28.8600 0.5200 0.0000 214.8700 1.3700 6.3400 0.0000 -82.2700 -82.2700 1.6500 18.9300 0.0000 -109.9500 49.0100 49.0100 -47.3600 0.5500 0.0000 0.0000 0.0000 0.0000 -21.8728 0.0000 4.8850 -24.9681 0.0000 -1.7897 -69.0495 -87.6071 3.6515 7.9753 8.3307 -0.8137 0.0000 -0.5862 0.0000 -9.7911 -13.5690 0.4623 1.5799 2.2543 -0.1402 -0.3783 -52.7291 -51.6309 -1.0983 0.0000 0.0000 -359.6940 C00478457 0 20 -39.5900 -150.0000 -0.8301 5.7662 -6.5963 17.7998 24.3927 -6.5929 3.1014 18.5014 5.7646 -41.5140 58.8674 -4.6167 20.3303 24.3927 13.1608 -17.2232 16.7500 89.1700 532.4900 20.0300 89.1700 445.2100 0.0000 0.0000 87.2700 0.0000 0.0000 0.0000 33.3000 33.3000 34.7200 -173.6000 0.6700 0.7500 23.3800 23.3800 -24.8000 1.1100 0.0000 169.4000 1.6500 0.6700 0.7500 28.2200 28.2200 2.2000 32.0800 0.0000 -18.1000 56.8900 56.8900 -54.8900 1.1700 0.0000 0.0000 0.0000 0.7500 -20.9534 0.6476 0.8619 -18.8358 0.0000 -3.6271 -62.4503 -86.1518 2.6929 10.8256 13.0077 -1.0081 -0.1696 -1.6471 0.0000 -8.6643 -13.3436 0.3409 2.1445 3.5198 -0.1736 -1.1522 -57.8958 -45.9116 -6.0430 0.0000 -5.9411 -365.9441 C00492394 0 23 -36.5400 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1.7522 3.7638 -0.0001 -0.0948 -50.4103 -47.4491 3.0031 0.0000 -5.9643 -442.8377 C01033210 0 28 -42.1900 -22.0000 -12.6842 -9.4991 -3.1851 0.6446 3.8492 -3.2046 17.8465 5.0744 -9.5019 -34.4012 54.6912 -5.7137 -6.6694 3.8492 11.5820 -22.1006 8.4100 53.0000 630.0200 9.6200 52.3400 543.8000 0.7700 0.6600 86.2200 0.0000 0.0000 0.0000 29.3200 29.3200 37.5000 -187.5000 4.8900 3.2900 21.6000 21.6000 -32.5500 0.0000 0.0000 274.5600 1.9700 7.6600 3.2900 36.6700 36.6700 0.0000 33.9600 0.0000 -10.0200 42.0600 42.0600 -47.0800 0.0000 0.0000 0.0000 2.5900 1.2200 -17.6200 3.1765 8.0452 -28.8417 0.0000 0.0000 -58.9515 -90.6492 4.0890 14.3346 13.7250 -0.4397 -0.0000 -0.0112 0.0000 -7.1810 -14.0402 0.5176 2.8396 3.7139 -0.0757 -0.1363 -50.7135 -53.8244 5.2354 0.0000 -2.1245 -466.5948 C01109408 0 26 -42.3300 -128.0000 -32.4123 -30.9209 -1.4914 -23.4008 -21.8971 -1.5037 26.1681 -12.9749 -30.9234 -22.1989 45.7334 -5.5861 -27.7259 -21.8971 15.2611 -21.0899 11.8600 72.4600 610.9500 9.0900 48.8800 538.0600 32.3400 23.5700 72.8900 0.0000 0.0000 0.0000 34.6400 34.6400 36.4600 -182.2800 0.0100 1.8100 25.2500 25.2500 -27.1400 0.0000 0.0000 185.1500 0.0000 0.0900 1.8100 44.3900 44.3900 3.2900 34.7900 0.0000 -6.7400 60.4100 60.4100 -62.3600 0.0000 0.0000 0.0000 0.0800 0.9400 -24.7226 0.3810 0.0043 -22.0500 0.0000 -3.0579 -74.6147 -99.5506 1.8933 13.0792 17.2657 -4.7619 0.0000 -2.5405 0.0000 -10.0781 -15.4189 0.2397 2.5909 4.6720 -0.8202 -1.3416 -55.5742 -50.0031 -4.1030 0.0000 -1.4682 -436.8679 C01215138 0 27 -35.2600 -108.0000 -33.6437 -28.1747 -5.4689 -30.4328 -24.8732 -5.5596 28.1815 -24.5144 -28.1753 -27.5464 35.8018 -4.5945 -36.1402 -24.8732 5.0482 -16.3153 35.6600 223.3600 626.3400 18.6500 81.1300 435.0600 74.3600 142.2300 191.2700 0.0000 0.0000 0.0000 22.6100 22.6100 26.4700 -132.3300 0.1100 3.7500 26.3300 26.3300 -30.1900 1.6300 0.0000 164.6200 0.0000 0.1100 3.7500 -1.4000 -1.4000 0.9200 25.1500 0.0000 -36.9100 31.9200 31.9200 -47.4900 2.7300 0.0000 0.0000 20.0000 1.8800 -22.5381 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