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 C00063775 0 26 -38.5400 -110.0000 -39.2352 -38.4241 -0.8111 -36.4606 -35.6074 -0.8532 15.8294 -8.8917 -38.4174 36.6094 -1.6094 -5.4744 78.3007 -35.6074 134.1225 -20.2144 13.0100 77.3700 594.4600 14.7500 70.1100 475.3900 6.0900 7.2600 119.0700 0.0000 0.0000 0.0000 24.3400 24.3400 27.9200 -139.5900 0.0400 3.5300 21.3800 21.3800 -24.9600 1.1000 0.0000 173.7900 1.7700 0.0400 3.5300 38.0500 38.0500 1.0700 33.4900 0.0000 -9.0700 57.6200 57.6200 -55.8200 1.1000 0.0000 0.0000 0.0000 0.7500 -22.4483 1.3704 0.3975 -17.5362 0.0000 -6.6800 -83.3046 -100.5298 1.2591 8.1631 10.1970 -0.9326 -0.5952 -0.8663 0.0000 -12.8351 -15.5706 0.1594 1.6171 2.7593 -0.1606 -1.6396 -53.2501 -48.4266 -4.8235 0.0000 0.0000 -468.7502 C00079793 0 23 -38.6200 -97.0000 -20.4498 -18.5527 -1.8971 -12.9764 -11.0786 -1.8977 5.3930 1.2499 -18.5513 18.0562 6.8750 -5.1299 112.9533 -11.0786 143.1013 -19.0693 8.6500 46.6700 539.3200 9.8000 43.1100 440.0700 3.5900 3.5600 99.2500 0.0000 0.0000 0.0000 20.2700 20.2700 22.3700 -111.8700 0.6100 1.5000 27.0200 27.0200 -29.1300 1.0000 0.0000 173.6100 0.0000 0.6100 1.5000 46.5600 46.5600 1.7000 32.3700 0.0000 0.3500 45.8000 45.8000 -45.8000 1.0000 0.0000 0.0000 0.0000 1.5000 -19.6866 0.0000 1.8827 -18.2293 0.0000 -3.3400 -66.3605 -87.3912 2.3255 14.0649 6.4077 -1.1692 -0.5965 -0.0016 0.0000 -9.3504 -13.5356 0.2944 2.7862 1.7339 -0.2014 -0.4279 -47.2884 -40.6537 -4.6639 0.0000 -1.9708 -437.8252 C00132072 0 20 -27.0300 -117.0000 33.0796 31.3980 1.6816 87.5964 85.9221 1.6743 13.8142 86.5399 31.4022 52.5686 7.5469 -4.9778 184.5649 85.9221 115.8762 -17.2335 7.5700 40.6900 537.2000 7.6300 40.6900 533.3000 0.0000 0.0000 3.9000 0.0000 0.0000 0.0000 19.1800 19.1800 21.9900 -109.9300 1.3000 1.5000 22.4500 22.4500 -25.2600 0.0100 0.0000 168.8000 0.0000 1.3000 1.5000 39.8900 39.8900 0.1500 33.8900 0.0000 -6.8600 45.9800 45.9800 -48.0800 0.3000 0.0000 0.0000 0.0000 1.5000 -20.2895 0.0000 1.5000 -19.2643 0.0000 -2.5252 -55.1004 -82.7497 2.6824 12.8715 12.1227 -0.0274 0.0000 0.0000 0.0000 -6.6711 -12.8167 0.3396 2.5498 3.2803 -0.0047 -0.0194 -44.4933 -43.5237 0.9968 0.0000 -1.9664 -414.6894 C00226861 0 23 -33.6700 -102.0000 -37.6972 -37.1729 -0.5243 -36.1892 -35.6665 -0.5226 16.7363 3.4658 -37.1712 19.1451 26.7656 -5.2738 101.0976 -35.6665 156.4716 -19.7074 13.2500 73.0600 551.2500 18.6300 65.9400 354.0000 3.6100 7.1200 197.2500 0.0000 0.0000 0.0000 18.8700 18.8700 21.9700 -109.8700 0.5300 2.5800 11.9300 11.9300 -16.2900 0.0000 0.0000 130.9000 1.7600 1.7800 2.5800 0.4400 0.4400 0.0000 27.7800 0.0000 -37.7600 35.3500 35.3500 -37.6000 0.0000 0.0000 0.0000 0.0000 1.1200 -13.3486 1.4901 2.6146 -14.1133 0.0000 -3.3400 -55.4748 -81.6805 1.7123 21.2050 3.5841 -0.2896 -0.0061 0.0000 0.0000 -7.4143 -12.6511 0.2168 4.2006 0.9699 -0.0499 -0.1005 -32.1222 -32.2983 0.1761 0.0000 0.0000 -357.0002 C00341030 0 23 -29.8100 -85.0000 -35.9345 -31.6921 -4.2424 -32.5117 -28.2582 -4.2535 26.9062 -2.1034 -31.6948 -18.3504 53.5469 -5.6051 105.3656 -28.2582 153.8078 -20.1840 12.4500 73.9600 593.8600 12.8400 72.3000 562.9200 5.3400 1.6500 30.9400 0.0000 0.0000 0.0000 8.8300 8.8300 15.6300 -78.1700 0.3100 6.4900 12.7500 12.7500 -19.5500 0.0000 0.0000 149.1500 1.3200 0.3100 6.4900 27.9300 27.9300 0.0000 30.0100 0.0000 -13.3300 43.1100 43.1100 -44.5500 0.0000 0.0000 0.0000 0.1000 0.6700 -12.4000 2.5956 0.1271 -15.1227 0.0000 0.0000 -63.2023 -79.7158 0.9695 10.3418 5.2214 -0.0017 0.0000 -0.0174 0.0000 -8.8606 -12.3468 0.1227 2.0486 1.4129 -0.0003 -0.0977 -39.5493 -39.5743 0.0250 0.0000 0.0000 -377.5066 C00523455 0 22 -36.1100 -96.0000 -17.5469 -15.0655 -2.4814 -12.2140 -9.7039 -2.5101 7.2690 -1.2880 -15.0687 2.6616 16.1094 -4.9902 103.9290 -9.7039 132.0361 -18.4032 9.8800 51.4000 520.2000 9.1100 33.6100 369.0500 11.7700 17.8000 151.1500 0.0000 0.0000 0.0000 17.5400 17.5400 19.0400 -95.2200 0.0000 1.5000 24.9200 24.9200 -26.4200 1.0000 0.0000 150.4600 0.0000 0.0100 1.5000 40.3800 40.3800 1.8800 27.2700 0.0000 1.0000 45.4100 45.4100 -45.4100 1.0000 0.0000 0.0000 0.0000 1.5000 -17.2677 0.0000 0.0547 -15.1445 0.0000 -2.1780 -78.4683 -86.0971 1.3553 8.7614 6.5925 -7.4834 -1.5970 0.0000 0.0000 -11.6120 -13.3352 0.1716 1.7356 1.7839 -1.2889 -0.6790 -44.6201 -39.4490 -5.1711 0.0000 0.0000 -377.3309 C00525521 0 25 -33.5700 -136.0000 10.0206 14.5460 -4.5254 56.7747 61.3085 -4.5338 16.8721 51.4110 14.5469 -30.7719 73.4062 -5.7703 196.5243 61.3085 156.3552 -21.1394 7.5600 47.7900 632.5400 7.8800 47.6200 604.6000 0.6100 0.1700 27.9400 0.0000 0.0000 0.0000 16.4700 16.4700 24.4200 -122.1200 4.6500 3.3100 15.0500 15.0500 -23.0100 0.0000 0.0000 181.7900 1.4600 4.6500 3.3100 11.1100 11.1100 0.0000 34.4100 0.0000 -36.2000 44.9400 44.9400 -48.6900 0.0000 0.0000 0.0000 1.5100 1.1200 -13.3462 2.6027 4.5066 -20.4554 0.0000 0.0000 -65.0871 -95.7756 2.8854 15.9872 12.0898 -0.0846 -0.0936 -0.0956 0.0000 -8.4665 -14.8342 0.3653 3.1670 3.2714 -0.0146 -0.4213 -43.5874 -47.4494 3.8620 0.0000 0.0000 -494.5703 C00658900 0 28 -35.8600 -88.0000 -44.6779 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-18.4700 0.4700 0.0000 122.7800 1.1500 1.8000 7.5700 18.1500 18.1500 1.2700 24.7700 0.0000 -17.1800 30.0200 30.0200 -36.0800 0.4800 0.0000 0.0000 0.0000 3.7500 -10.2996 2.5456 1.7807 -14.1457 0.0000 -0.4801 -48.2789 -68.4702 1.6785 10.6613 12.5204 -2.2684 -0.1048 -2.2957 0.0000 -7.0865 -10.6050 0.2125 2.1119 3.3880 -0.3907 -1.8031 -40.0843 -32.4705 -4.2909 0.0000 -3.3229 -373.7552 C00759646 0 25 -17.0400 -56.0000 -21.5911 -20.2469 -1.3442 -20.8507 -19.4951 -1.3556 18.7926 1.9899 -20.2455 36.9251 -10.7656 -3.9240 98.4584 -19.4951 131.3516 -13.3980 48.5800 276.4700 569.1200 43.0200 167.3500 389.0000 60.5800 109.1200 180.1200 0.0000 0.0000 0.0000 0.6000 0.6000 6.4700 -32.3400 3.3500 2.5100 0.5200 0.5200 -6.3800 0.0000 0.0000 52.1100 2.0300 3.3500 2.5100 3.5400 3.5400 0.0000 14.1100 0.0000 -15.8600 4.9100 4.9100 -8.3000 0.0000 0.0000 0.0000 3.3800 0.0000 -2.3561 0.0000 3.0082 -5.3643 0.0000 0.0000 2.0969 -8.9048 1.4310 8.2219 1.3488 0.0000 0.0000 0.0000 0.0000 0.7956 -1.3792 0.1812 1.6287 0.3650 0.0000 0.0000 -10.1037 -9.2615 -0.8422 0.0000 0.0000 -178.3395 C00780320 0 28 -28.9200 -99.0000 -40.0459 -36.4825 -3.5634 -37.7010 -34.1405 -3.5605 2842.3049 -14.3666 -36.4775 10.5816 16.8594 -5.3301 87.1665 -34.1405 140.6703 -19.3633 22.9200 142.8300 623.1100 24.8000 134.7800 543.3500 10.0900 8.0500 79.7600 0.0000 0.0000 0.0000 14.8000 14.8000 23.0600 -115.3200 2.0700 6.2000 10.5300 10.5300 -18.7900 0.0000 0.0000 163.8300 2.2900 2.0700 6.2000 -56.1700 -56.1700 0.0000 32.8200 0.0000 -101.3000 34.0900 34.0900 -50.8200 0.0000 0.0000 0.0000 14.4800 1.1300 -12.9902 3.2074 1.2840 -17.4816 0.0000 0.0000 -54.4489 -77.2600 1.3346 12.1995 10.1138 -0.7599 0.0000 -0.0769 0.0000 -6.9052 -11.9664 0.1689 2.4166 2.7367 -0.1309 -0.1302 -49.0643 -48.7292 -0.3350 0.0000 0.0000 -429.8264 C00804104 0 24 -32.1000 -103.0000 5.5428 7.4544 -1.9116 34.8253 36.7071 -1.8818 12.1594 38.4631 7.4552 32.1418 4.1875 -5.3214 154.1235 36.7071 136.6839 -19.2675 16.4500 98.1800 596.6300 18.1200 96.1900 530.7600 3.0100 1.9800 65.8700 0.0000 0.0000 0.0000 15.8800 15.8800 21.4500 -107.2600 1.6700 3.9100 16.5700 16.5700 -22.1400 0.2500 0.0000 161.8200 1.2200 1.6700 3.9100 24.4100 24.4100 0.4900 23.2100 0.0000 -7.9900 35.3800 35.3800 -43.8600 0.2700 0.0000 0.0000 4.0400 2.6200 -15.5370 1.0971 1.7112 -17.7130 0.0000 -0.6324 -62.2621 -76.9674 2.2180 10.2891 2.1988 -0.0000 -0.0007 0.0000 0.0000 -9.0490 -11.9211 0.2808 2.0382 0.5950 -0.0000 -0.0419 -44.3329 -38.9182 -5.4146 0.0000 0.0000 -407.8399 C00857338 0 34 -35.3300 -94.0000 -37.2568 -37.9919 0.7350 -32.2792 -33.0170 0.7378 122.7233 1.7635 -37.9868 106.8359 -60.7812 -6.3044 169.0936 -33.0170 225.4748 -23.3642 22.0200 162.9800 740.1600 22.2900 154.1000 691.4000 18.2100 8.8800 48.7600 0.0000 0.0000 0.0000 16.7700 16.7700 24.0100 -120.0600 1.3300 5.9100 14.4000 14.4000 -21.6400 0.0000 0.0000 191.2800 2.4300 1.3300 5.9100 30.7300 30.7300 0.0000 33.0400 0.0000 -14.7000 41.1800 41.1800 -50.9300 0.0000 0.0000 0.0000 7.8700 0.9400 -17.9502 0.8239 1.0655 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