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 C00172641 0 18 -43.1100 -115.0000 -39.0228 -34.8399 -4.1829 -37.6671 -33.4668 -4.2003 12.4181 -17.0734 -34.8444 -31.4740 53.9897 -4.7447 0.2956 -33.4668 51.1342 -17.3719 8.2300 39.9900 485.6900 8.5800 31.5300 367.3700 7.1500 8.4600 118.3100 0.0000 0.0000 0.0000 23.0900 23.0900 27.2900 -136.4600 2.5600 1.6400 17.7200 17.7200 -21.9300 0.0600 0.3000 152.6200 1.3400 2.5600 1.6400 39.5200 39.5200 1.8000 29.5100 0.0000 -2.8600 42.0000 42.0000 -37.3100 0.2500 0.8800 0.3000 0.1500 0.1900 -13.0125 0.8012 3.7256 -16.3097 0.0000 -1.2296 -42.7684 -80.0122 2.0200 31.5981 4.4090 -0.1960 -0.5871 0.0000 0.0000 -4.8181 -12.3927 0.2557 6.2594 1.1931 -0.0338 -0.0997 -42.7953 -27.0525 -10.3843 0.0000 -5.3585 -340.4455 C00240844 0 19 -23.1800 -20.0000 -23.5249 -24.2019 0.6770 -14.5784 -15.2415 0.6632 14.8268 -0.4094 -24.2021 4.9441 23.3164 -4.4679 -9.1816 -15.2415 22.4189 -16.3590 1.4800 7.4300 500.3100 0.9800 3.3100 338.5200 2.5400 4.1100 161.7900 0.0000 0.0000 0.0000 19.8600 19.8600 40.2300 -201.1300 16.9700 3.4000 6.3200 6.3200 -26.6900 0.0000 0.0000 214.3000 1.5100 16.9700 3.4000 39.5700 39.5700 0.2700 39.3500 0.0000 -14.8100 23.2600 23.2600 -26.2600 0.0000 0.0000 0.0000 2.2400 0.3800 -2.5094 4.1296 16.2449 -22.1881 0.0000 -0.6957 -57.6403 -81.3733 5.6512 12.0991 6.0526 -0.0701 0.0000 0.0000 0.0000 -7.8656 -12.6035 0.7154 2.3968 1.6378 -0.0121 0.0000 -34.6315 -41.5749 6.9434 0.0000 0.0000 -357.0350 C00255030 0 24 648.4300 360.0000 24117.6270 24117.8496 -0.2220 61191.1328 61191.3398 -0.2084 29.4419 24139.6387 24118.6309 -10.8148 36.4800 -4.6574 61189.5391 61191.3398 15.4520 -17.2556 0.7600 4.2900 568.7800 0.9100 4.2900 473.2600 0.0000 0.0000 95.5200 0.0000 0.0000 0.0000 -28.8600 -28.8600 17.9300 -89.6500 42.4000 4.3900 -4.9400 -4.9400 -41.8500 0.0000 0.0000 334.6400 1.0900 42.4000 4.3900 -94.4700 -94.4700 0.0000 -51.5200 0.0000 -23.6300 -32.8200 -32.8200 27.1700 0.0000 0.6900 0.0000 2.4800 2.6200 10.1669 2.5917 42.1778 -34.6027 0.0000 0.0000 -2.2272 -46.7204 11.1623 24.7482 8.8630 -0.2505 -0.0299 0.0000 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 2.3983 -0.0431 -0.3215 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 13.9105 0.0000 0.0000 340282346638528859811704183484516925440.0000 C00255117 0 24 -2.7000 15.0000 16.8381 17.7120 -0.8739 42.9475 43.8673 -0.9198 11.8750 68.1436 17.7160 -47.9706 103.4077 -5.0095 105.1256 43.8673 79.0019 -17.7435 4.0100 23.2700 580.2200 4.0300 23.2700 577.8300 0.0000 0.0000 2.3900 0.0000 0.0000 0.0000 16.7200 16.7200 40.4700 -202.3500 21.5700 2.1800 13.4900 13.4900 -37.2300 0.0000 0.0000 294.8000 1.0700 21.5700 2.1800 39.1200 39.1200 0.0000 36.8700 0.0000 -11.5800 39.2300 39.2300 -41.1000 0.0000 0.0000 0.0000 0.0000 0.9400 -9.8211 0.7138 22.1221 -32.6570 0.0000 0.0000 -46.6748 -97.8707 6.8155 38.7582 5.6271 0.0000 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34.9000 616.6100 5.9800 29.9700 500.9800 4.2600 4.9300 115.6300 0.0000 0.0000 0.0000 30.9800 30.9800 48.5700 -242.8600 16.6600 0.9300 18.5800 18.5800 -36.1700 0.4200 1.0000 229.1600 1.3900 16.6600 0.9300 24.8000 24.8000 2.0400 38.2300 0.0000 -29.8100 47.0600 47.0600 -43.6000 0.5500 1.0300 1.0000 5.4200 0.9300 -11.4971 1.8147 14.7759 -25.2203 -2.8674 0.0000 -57.9600 -107.7289 4.0486 39.6331 8.5668 -1.9586 -0.5210 0.0000 0.0000 -6.7952 -16.6856 0.5125 7.8510 2.3181 -0.3373 -0.4539 -49.7700 -46.6663 -3.1036 0.0000 0.0000 -455.7537 C00499190 0 22 -8.2600 -27.0000 49.7178 51.9641 -2.2463 78.4359 80.6890 -2.2531 10.6728 88.1613 51.9364 -16.1847 57.5972 -5.1876 96.1527 80.6890 34.0336 -18.5699 1.4000 8.3000 593.9700 1.5400 8.3000 539.7800 0.0000 0.0000 54.1900 0.0000 0.0000 0.0000 20.6500 20.6500 41.9200 -209.6100 20.3300 0.9400 4.9300 4.9300 -26.2000 0.5800 0.0000 201.8500 1.8900 20.3300 0.9400 52.2900 52.2900 0.0900 41.9400 0.0000 -5.4800 20.1600 20.1600 -20.3000 0.5800 0.0000 0.0000 0.0000 0.9400 -1.2284 3.0000 22.4057 -26.6341 0.0000 0.0000 -49.7905 -82.2282 6.9561 18.8206 9.9149 -1.7663 -1.4876 0.0000 0.0000 -6.3238 -12.7359 0.8806 3.7282 2.6829 -0.3042 -0.5755 -35.8705 -46.4505 11.2584 0.0000 -0.6784 -428.7315 C00522756 0 18 -19.5500 -132.0000 -33.9424 -35.1345 1.1921 -28.5849 -29.8108 1.2259 23.7165 -0.6824 -35.1418 -33.8692 73.1406 -4.8120 1.0738 -29.8108 47.2782 -16.3936 7.0200 37.2300 530.2400 7.3700 37.2300 505.3800 0.0000 0.0000 24.8500 0.0000 0.0000 0.0000 25.1900 25.1900 33.1300 -165.6300 6.3600 1.5800 13.7500 13.7500 -21.6900 0.0000 0.0000 170.7100 1.4700 6.3600 1.5800 17.4300 17.4300 0.5200 34.6200 0.0000 -30.6900 40.2800 40.2800 -41.4100 0.0000 0.0000 0.0000 0.0000 0.5600 -10.3856 2.2189 5.6598 -18.2642 0.0000 0.0000 -49.0346 -80.6642 3.0266 22.2824 6.3566 -0.0301 -0.0055 -0.0004 0.0000 -6.0450 -12.4937 0.3832 4.4140 1.7201 -0.0052 -0.0633 -38.6001 -37.1221 -1.4780 0.0000 0.0000 -353.1807 C00585105 0 24 7.6600 -94.0000 181.9463 183.3106 -1.3644 294.7869 296.1266 -1.3397 19.1128 218.3759 183.3739 -4.1794 44.4443 -5.2629 298.3429 296.1266 21.5621 -19.3457 0.5900 3.6600 614.9000 0.6800 3.6600 541.5400 0.0000 0.0000 71.9500 0.0000 0.0000 1.4100 21.9800 21.9800 48.3400 -241.6800 20.2500 6.1100 13.2600 13.2600 -39.6100 0.0000 0.0000 313.5900 1.0000 20.2500 6.1100 42.5100 42.5100 0.0000 37.5500 0.0000 -9.1300 32.6900 32.6900 -38.9200 0.0000 0.0000 0.0000 0.0000 3.1200 -9.8908 2.8044 19.6373 -32.3324 0.0000 0.0000 -72.7264 -104.0363 6.9696 15.8515 8.4946 -0.0056 -0.0002 0.0000 0.0000 -9.8356 -16.1137 0.8823 3.1401 2.2986 -0.0010 -0.0419 -44.3295 -59.7460 15.4165 0.0000 0.0000 -471.8585 C00643358 0 37 -52.6300 -275.0000 -48.7178 -44.8874 -3.8304 -33.5971 -29.7273 -3.8698 19.3568 -12.2254 -44.8888 -36.3616 76.6187 -7.5936 -19.8351 -29.7273 39.3147 -29.4224 5.7800 50.2300 869.5300 5.2000 39.1600 752.8600 9.4800 11.0600 116.6700 0.0000 0.0000 0.0000 49.0500 49.0500 65.0400 -325.1800 12.2600 3.7300 23.8700 23.8700 -39.8600 1.1100 0.0000 325.9000 2.9100 12.2600 3.7300 41.7300 41.7300 1.4000 60.5700 0.0000 -42.9600 68.8700 68.8700 -72.6700 1.4500 0.0000 0.0000 1.7700 3.1800 -22.1224 5.9218 12.3802 -36.0508 0.0000 -4.3736 -105.7642 -148.9135 6.6120 28.1025 16.7899 -4.2413 -2.6137 -1.5001 0.0000 -15.2938 -23.0645 0.8370 5.5669 4.5433 -0.7305 -2.4461 -91.1947 -69.3921 -16.6751 0.0000 -5.1275 -661.5314 C00993526 0 26 101.8600 371.0000 1777.8123 1777.7014 0.1108 6058.1143 6058.0205 0.0940 43.0074 1808.3569 1777.8518 1.2506 34.4307 -5.1762 6061.2280 6058.0205 22.4562 -19.2484 0.7600 4.8500 634.3500 0.9100 4.8500 532.9600 0.0000 0.0000 101.4000 0.0000 0.0000 0.0000 -11.0900 -11.0900 27.2800 -136.3900 34.2400 4.1300 -0.0800 -0.0800 -38.2900 0.0000 0.0000 310.5000 1.3800 34.2400 4.1300 -27.5100 -27.5100 0.0000 23.1300 0.0000 -59.3100 -16.9800 -16.9800 11.3400 0.0000 0.0000 0.0000 0.0000 2.8200 5.3989 3.2298 35.8779 -33.7089 0.0000 0.0000 -40.8156 -79.8152 9.7702 20.3259 10.1680 -1.2644 0.0000 0.0000 0.0000 -4.5653 -12.3622 1.2368 4.0264 2.7514 -0.2178 0.0000 -10.8709 -37.7415 26.8706 0.0000 0.0000 -473.4773 C01069197 0 26 99.8600 100.0000 631.9212 632.5833 -0.6621 846.7261 847.3786 -0.6525 53.0296 670.1483 632.9225 -9.6878 52.3257 -5.4120 878.2636 847.3786 51.4509 -20.5659 10.6300 65.8700 619.5700 9.0800 48.9200 538.5500 20.9200 16.9500 81.0200 0.0000 0.0000 0.0000 9.0800 9.0800 38.1400 -190.7000 22.9700 6.0900 5.4800 5.4800 -34.5400 0.0000 0.0000 270.2500 1.0000 22.9700 6.0900 13.4800 13.4800 1.5500 24.7300 0.0000 -22.0700 -10.3700 -10.3700 -8.5100 0.0000 0.0000 0.0000 16.2500 1.3100 -4.5618 1.2678 23.5715 -29.4010 0.0000 0.0000 -17.7611 -67.0752 7.8429 32.3894 12.7143 -2.6885 0.0000 -0.9440 0.0000 -0.4971 -10.3889 0.9929 6.4161 3.4404 -0.4630 -0.4945 -21.9878 -12.3550 -11.5571 0.0000 1.9243 -424.3406 C01078518 0 32 229.2400 275.0000 420.7608 427.4561 -6.6953 584.2148 591.1541 -6.9393 16.2586 512.7106 427.3077 -49.4464 141.0698 -6.2206 642.1270 591.1542 74.7267 -23.7540 11.1900 79.0900 706.9000 9.6900 49.4500 510.3400 15.3000 29.6400 193.7500 0.0000 0.0000 2.8100 -22.0800 -22.0800 24.2600 -121.2900 40.2000 6.1400 0.8100 0.8100 -47.1400 0.1700 1.0000 299.7900 0.0000 40.2000 6.1400 22.6600 22.6600 0.4000 25.1300 0.0000 -12.3000 -28.2100 -28.2100 26.7000 0.1700 0.2400 1.0000 0.0000 4.3600 8.8334 2.8241 40.0296 -31.3810 -2.5314 -0.1079 -15.9094 -72.7771 10.7518 37.0155 10.6968 -1.2527 -0.3394 -0.0044 0.0000 -0.8289 -11.2721 1.3611 7.3325 2.8945 -0.2158 -0.9292 -6.7288 -18.5604 11.8315 0.0000 0.0000 -474.5213 C01111609 0 36 71.2200 137.0000 60.5248 55.1333 5.3915 91.3494 85.9643 5.3850 42.7980 134.6372 55.1170 20.3620 66.5576 -7.3995 140.5133 85.9643 83.2863 -28.7374 4.8700 39.5100 810.9600 3.7600 27.2100 724.1600 14.1700 12.3000 86.8000 0.0000 0.0000 0.0000 7.6500 7.6500 36.6500 -183.2400 25.4700 3.5300 1.4900 1.4900 -30.4900 0.0000 0.0000 260.9900 2.1600 25.4700 3.5300 23.1300 23.1300 0.0200 37.9900 0.0000 -29.1300 -7.3000 -7.3000 -5.3000 0.0000 0.0000 0.0000 8.9800 1.8100 1.7566 4.1798 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