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 C00187936 0 17 -234.3300 -32.0000 72.9712 -25.0199 97.9910 75.5288 -22.3525 97.8813 26.8713 94.2017 -25.0195 7197.8462 -7074.4062 -4.2187 502.2495 -22.3525 541.4590 -16.8571 4.6300 20.0100 431.9600 5.3900 12.9700 240.8400 3.6800 7.0400 191.1300 0.0000 0.0000 0.0000 15.9400 15.9400 21.4900 -107.4300 3.6100 1.9300 27.8300 27.8300 -33.3700 1.7800 2.8400 41.1800 0.0000 3.6100 1.9300 32.4300 32.4300 22.6400 17.2200 0.0000 -13.8900 63.4500 63.4500 -25.8200 3.9200 0.0000 5.6800 7.8300 0.1900 -11.5318 4.5371 4.1106 -4.3870 -12.4873 -3.3052 -36.6835 -60.1143 1.4728 22.9749 10.3450 -6.0390 -5.3229 -0.0000 0.0000 -5.4486 -9.3108 0.1864 4.5512 2.7993 -1.0401 -2.6346 -52.0458 -12.1562 -39.8896 0.0000 0.0000 -270.7333 C00258716 0 24 -270.4300 -74.0000 53.8817 -25.0325 78.9142 60.6157 -18.1259 78.7416 15.8998 90.8747 -25.0369 7122.5459 -7001.3750 -5.2591 639.0281 -18.1259 678.2872 -21.1332 2.7000 15.2800 565.6000 2.6000 9.0300 347.1200 2.8600 6.2500 218.4800 0.0000 0.0000 0.0000 7.2700 7.2700 28.7000 -143.5000 13.2800 8.1600 19.2300 19.2300 -40.6600 0.3800 4.0000 83.7000 0.0000 13.2800 8.1600 30.6500 30.6500 15.0400 24.4600 0.0000 -18.0300 49.8000 49.8000 -15.1500 0.7700 0.0000 8.0000 8.1600 3.7500 -6.7684 7.2483 11.4529 -9.1782 -14.6761 -1.6151 -33.9797 -78.3959 3.4080 36.6134 11.9583 -4.3173 -3.2463 0.0000 0.0000 -2.9768 -12.1424 0.4314 7.2529 3.2359 -0.7436 -1.0110 -52.4101 -14.6438 -37.7663 0.0000 0.0000 -384.8898 C00289476 0 15 -274.6200 -100.0000 49.4319 -27.9840 77.4160 51.9440 -25.2416 77.1856 19.4777 53.2041 -27.9844 7087.4761 -7002.1875 -4.1001 548.5704 -25.2416 590.4510 -16.6389 5.2700 21.8100 413.4700 5.6100 10.0500 179.3500 5.0200 11.7500 234.1200 0.0000 0.0000 0.0000 13.1700 13.1700 19.3800 -96.8900 2.8700 3.3300 27.5500 27.5500 -33.7500 0.9800 4.0000 48.0400 1.8500 2.8700 3.3300 16.9000 16.9000 13.7500 17.1800 0.0000 -20.4700 76.5500 76.5500 -26.6800 2.0000 0.0000 8.0000 0.0000 2.0600 -18.0893 4.2458 4.4305 -5.6878 -17.2711 -3.8068 -35.0480 -58.5172 1.7375 20.7302 5.6714 -2.1926 -2.4773 0.0000 0.0000 -4.3503 -9.0634 0.2200 4.1065 1.5346 -0.3777 -0.7703 -60.0287 -14.7222 -45.5494 0.0000 0.2429 -236.5161 C00847222 0 27 -27.8100 182.0000 251.4210 116.2421 135.1789 297.2748 161.9739 135.3009 19.1791 497.3992 116.2693 7417.5537 -7030.7500 -5.6736 905.5718 161.9739 766.1049 -22.5071 2.0800 13.0900 630.4500 2.6300 11.0800 420.8800 0.9800 2.0100 206.1600 0.0000 0.0000 3.4200 -35.5200 -35.5200 2.5800 -12.9200 27.6200 10.4800 -2.1900 -2.1900 -35.9200 0.5000 3.0700 87.4100 0.0000 27.6200 10.4800 30.2300 30.2300 15.6100 15.8000 0.0000 -7.1000 -3.8400 -3.8400 24.9000 1.3600 0.0000 3.8500 0.0000 3.0400 7.7067 2.6653 28.4593 -10.3474 -10.3396 -2.7310 -19.5992 -62.5976 7.5843 33.3608 15.9010 -4.5272 -9.2944 0.0000 -0.0261 -1.5188 -9.6954 0.9601 6.6085 4.3027 -0.7798 -2.9150 -26.5290 -0.1273 -26.4017 0.0000 0.0000 -379.0317 C01467763 0 22 -204.0200 -81.0000 115.0152 1.3263 113.6889 126.7699 13.0035 113.7664 25.7784 216.7155 1.3285 7304.4341 -7084.1250 -4.9222 645.6371 13.0035 652.8087 -20.1751 4.1900 22.3300 533.0200 4.7200 12.5900 266.7500 3.6700 9.7400 265.4700 0.0000 0.0000 0.8000 11.6500 11.6500 26.2900 -131.4400 9.2900 5.3400 10.3500 10.3500 -24.9800 1.2900 2.0000 70.9400 2.0200 9.2900 5.3400 10.5300 10.5300 10.8300 19.7800 0.0000 -27.4900 35.7600 35.7600 -14.4600 2.4300 0.0000 4.0000 2.4500 3.7800 -11.8016 5.9258 9.3941 -7.6768 -11.4988 -7.9460 -29.6842 -72.8252 3.4396 35.3189 12.1858 -2.8958 -4.9074 0.0000 0.0000 -2.6134 -11.2795 0.4354 6.9964 3.2974 -0.4988 -1.5643 -41.9534 -13.1861 -28.7673 0.0000 0.0000 -347.7010 C01529598 0 13 -248.2400 -43.0000 -37.2490 -22.8093 -14.4397 -34.9633 -20.3927 -14.5706 26.8975 -61.5398 -22.8112 3209.7017 -3244.9688 -3.4614 328.4673 -20.3927 361.6790 -12.8190 7.0700 25.1200 355.4300 6.0700 12.1400 200.1000 8.3600 12.9800 155.3300 0.0000 0.0000 0.0000 10.3200 10.3200 21.9100 -109.5500 4.0800 7.5100 17.6100 17.6100 -29.2000 0.6400 4.9700 11.7900 3.8100 4.0800 7.5100 8.8200 8.8200 24.7000 13.5300 0.0000 -34.4800 74.4700 74.4700 -24.4300 0.6800 0.0000 9.9400 11.2500 0.1900 -12.6392 7.5605 4.9300 -2.2518 -21.0937 -1.7842 -21.5245 -48.6207 1.2940 11.7792 16.5543 -1.7267 -0.0084 -0.7962 0.0000 -1.6320 -7.5306 0.1638 2.3334 4.4795 -0.2974 -0.7807 -66.8438 -9.8565 -56.9873 0.0000 0.0000 -175.1375 C01529899 0 19 -179.6000 -112.0000 -24.4135 -32.7857 8.3722 -21.5859 -29.5606 7.9747 20.8625 14.5544 -32.7881 3407.5088 -3355.6875 -4.4788 337.5930 -29.5606 384.3727 -17.2191 2.5200 11.5000 456.0000 3.5700 8.0400 224.8500 1.5100 3.4700 228.9300 0.0000 0.0000 2.2100 12.9500 12.9500 23.8200 -119.1100 3.9400 6.9400 4.1800 4.1800 -15.0500 0.0000 3.0000 40.0400 5.1600 3.9400 6.9400 51.8000 51.8000 34.0200 19.8100 0.0000 -9.4700 63.4800 63.4800 -30.3400 0.0000 0.0000 6.0000 0.7000 1.0800 -18.9869 4.5109 2.9183 -4.5596 -16.9913 -4.8651 -64.0049 -62.6124 1.8828 16.6457 20.5117 -1.6434 -1.7614 -1.8796 -35.1483 -9.3649 -9.6977 0.2383 3.2974 5.5504 -0.2830 -8.4703 -58.7441 -13.5042 -45.2399 0.0000 0.0000 -298.7153 C01530448 0 13 -193.0500 -16.0000 -8.1489 -21.2175 13.0686 -6.3257 -19.0778 12.7521 4.0208 9.4908 -21.2181 3388.4590 -3354.3438 -3.4062 277.1868 -19.0778 309.0499 -12.7853 6.6100 22.0500 333.4500 1.6800 2.1200 126.4500 9.6300 19.9300 206.9900 0.0000 0.0000 0.0000 13.0800 13.0800 17.8600 -89.3200 4.0400 0.7500 12.7500 12.7500 -17.5400 0.6500 3.0000 21.5800 4.1900 4.0400 0.7500 28.1800 28.1800 15.0300 11.2100 0.0000 -2.2600 55.0900 55.0900 -17.4800 1.0400 0.0000 6.0000 0.0000 0.7500 -19.7209 0.0000 3.9094 -2.5713 -14.7414 -6.3176 -20.6213 -39.2889 1.1786 9.8690 12.3575 -2.0788 -2.5438 -0.1149 0.0000 -2.5406 -6.0853 0.1492 1.9550 3.3439 -0.3580 -1.5454 -42.3782 -4.8195 -37.5587 0.0000 0.0000 -173.6162 C01551920 0 18 -194.6100 -63.0000 -25.6295 -23.7331 -1.8964 -20.2138 -18.0514 -2.1624 8.2609 1.3532 -23.7351 3262.0745 -3232.8125 -4.1737 396.7846 -18.0514 430.7754 -15.9393 3.4900 15.5700 446.0100 4.2100 11.1100 264.0900 2.4500 4.4600 181.9300 0.0000 0.0000 0.0000 8.5700 8.5700 26.5100 -132.5500 12.0600 5.8800 20.1100 20.1100 -38.0400 0.6400 4.0000 53.7900 0.0000 12.0600 5.8800 49.5700 49.5700 28.6400 21.6800 0.0000 -8.8700 57.6900 57.6900 -15.9100 1.3000 0.0000 7.0000 0.0000 2.0600 -11.5994 5.4252 11.2814 -6.2807 -21.5850 -0.4402 -33.4523 -65.7620 2.6879 17.2598 16.6077 -3.3513 -0.2869 -0.6075 0.0000 -3.4842 -10.1855 0.3403 3.4190 4.4940 -0.5772 -0.9747 -59.4370 -14.3296 -41.7693 0.0000 -3.3381 -276.2283 C01572176 0 16 -262.4700 -85.0000 71.3773 -20.7669 92.1442 75.9970 -16.0036 92.0006 6.0180 126.7655 -20.7702 7156.2285 -7003.8438 -4.8493 524.7159 -16.0036 560.1291 -19.4095 3.1300 15.6600 500.9800 2.3100 7.9900 344.9900 4.9200 7.6800 155.9900 0.0000 0.0000 0.0000 14.7500 14.7500 19.8100 -99.0300 5.0500 0.0000 18.8900 18.8900 -23.9400 0.4700 3.3000 61.3300 3.9800 5.0500 0.0000 35.7900 35.7900 19.0300 16.8200 0.0000 -6.3800 61.7100 61.7100 -19.2000 0.9600 0.0000 6.6000 0.0000 0.0000 -2.4592 11.7304 5.6635 -6.6445 -13.0937 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6976.5474 -6914.5938 -4.0684 584.3018 -25.7697 625.7187 -15.6472 5.9100 26.1200 442.0100 3.9800 9.8300 246.7400 8.3400 16.2900 195.2700 0.0000 0.0000 0.0000 9.9000 9.9000 23.1200 -115.6000 9.4700 3.7500 21.6900 21.6900 -34.9100 0.0400 5.0000 35.8600 1.9700 9.4700 3.7500 23.9700 23.9700 12.9600 16.2300 0.0000 -11.3100 64.9400 64.9400 -11.8600 0.1900 0.0000 10.0000 0.0000 3.7500 -14.9260 6.8372 10.5581 -3.8274 -26.0803 -2.4136 -29.4868 -61.2012 2.3133 22.9388 10.3408 -1.9375 -1.9411 0.0000 0.0000 -3.6881 -9.4791 0.2929 4.5440 2.7982 -0.3337 -1.5103 -71.3144 -11.6490 -59.6654 0.0000 0.0000 -230.3502 C01620201 0 20 -234.1600 -32.0000 153.7733 76.6089 77.1645 177.7936 100.8785 76.9151 19.8794 191.4261 76.6118 7086.2456 -6967.0000 -4.4313 709.2159 100.8785 625.3368 -16.9994 3.0100 14.8700 493.7600 2.7200 7.9700 292.9900 3.4400 6.9100 200.7700 0.0000 0.0000 0.0000 9.1400 9.1400 28.9700 -144.8400 15.9400 3.8900 12.2300 12.2300 -32.0600 0.2700 3.9700 81.2300 3.0300 15.9400 3.8900 40.1500 40.1500 27.7500 21.8200 0.0000 -17.6000 55.2400 55.2400 -7.5500 0.7900 0.0000 7.9400 0.8400 0.7500 -5.9134 7.3055 15.2949 -8.3591 -17.3849 -2.7699 -28.3714 -63.2108 4.4533 20.8492 12.5064 -1.9495 -1.0200 0.0000 0.0000 -2.8864 -9.7904 0.5638 4.1301 3.3842 -0.3358 -0.8383 -55.2655 -19.1654 -36.1001 0.0000 0.0000 -282.7392 C01625751 0 32 -16.3400 128.0000 248.5294 111.3363 137.1932 340.6523 203.4414 137.2109 20.1152 492.1015 111.3646 7373.6289 -6986.6875 -6.2047 1062.1664 203.4414 884.2212 -25.4962 2.3200 16.9300 729.1500 2.4800 12.6500 509.3300 1.9400 4.2700 219.8200 0.0000 0.0000 0.0000 3.3300 3.3300 35.7800 -178.8900 29.5300 2.9100 -8.4200 -8.4200 -24.0300 1.2000 2.0000 102.9100 3.7400 29.5300 2.9100 16.9800 16.9800 8.4400 25.2300 0.0000 -26.1500 16.2300 16.2300 2.6100 1.4100 0.0000 3.0000 0.0000 1.6900 16.5031 12.0633 29.2519 -13.7368 -7.6277 -3.4476 -27.7141 -93.4783 8.1035 53.6266 25.1387 -10.0499 -10.6059 -0.4489 0.0000 -1.1179 -14.4784 1.0259 10.6231 6.8024 -1.7309 -3.3598 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