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 C00631289 0 34 -26.9300 0.0000 -25.2743 -26.5424 1.2682 -18.6094 -19.8824 1.2730 20.0485 -14.6211 -26.5387 11.4882 6.4373 -6.0079 -32.5143 -19.8824 10.1011 -22.7330 27.9700 208.2300 744.5200 29.9000 174.9600 585.1300 20.8700 33.2700 159.4000 0.0000 0.0000 0.0000 15.5900 15.5900 22.3300 -111.6300 4.9200 1.8200 12.0000 12.0000 -18.7500 0.0600 0.0000 152.5000 1.8700 4.9300 1.8200 29.5200 29.5200 0.1200 30.8300 0.0000 -12.9900 32.9300 32.9300 -35.0200 0.5200 0.0000 0.0000 0.0000 1.8200 -11.8639 3.3282 3.3030 -16.9122 0.0000 -1.5829 -18.7242 -50.2451 3.2749 22.3189 6.1572 -0.1323 -0.0978 0.0000 0.0000 -1.6867 -7.7822 0.4146 4.4212 1.6661 -0.0228 -0.3836 -38.6630 -33.2779 -4.2568 0.0000 -1.1283 -418.1608 C00640345 0 26 47.0900 -29.0000 575.6534 579.7036 -4.0501 821.3954 825.4374 -4.0420 44.0240 594.9512 579.8734 -93.0361 113.6646 -5.5506 815.0923 825.4374 10.6413 -20.9864 13.0600 79.7100 610.1500 11.2400 59.3200 527.6700 24.7200 20.3900 82.4800 0.0000 0.0000 0.0000 -6.9700 -6.9700 18.7800 -93.8800 16.9000 8.8500 3.3200 3.3200 -29.0700 0.0700 0.0000 234.2900 1.5800 16.9000 8.8500 -32.5700 -32.5700 0.0000 8.9700 0.0000 -44.9100 6.8300 6.8300 -20.1100 0.2700 0.0000 0.0000 5.8400 4.1300 -2.0270 4.3212 17.9618 -24.3100 0.0000 0.0000 -23.5616 -51.6269 7.0662 17.8714 5.5554 -1.8824 -0.5452 0.0000 0.0000 -2.6389 -7.9962 0.8945 3.5402 1.5033 -0.3242 -0.2564 -29.7949 -30.9826 1.1877 0.0000 0.0000 -405.4001 C00681615 0 28 -17.5400 -122.0000 72.4324 73.3922 -0.9598 109.4674 110.4369 -0.9695 47.3014 92.8029 73.4048 -81.2661 106.4019 -5.7377 98.6086 110.4369 9.3560 -21.1843 20.1900 132.2100 654.7100 17.8400 98.1400 550.1000 32.5700 34.0700 104.6100 0.0000 0.0000 0.0000 -0.7400 -0.7400 19.5700 -97.8700 8.3300 11.9800 0.1800 0.1800 -20.4900 0.0000 0.0000 165.6700 1.7100 8.3300 11.9800 19.3400 19.3400 0.0000 23.7600 0.0000 -13.3300 16.6700 16.6700 -29.9400 0.0000 0.0000 0.0000 7.2700 3.0000 -6.5787 3.7907 8.9945 -19.3032 0.0000 -0.0607 -36.4661 -61.2595 4.0163 15.1847 6.6161 -0.6746 -0.2247 -0.1244 0.0000 -4.5404 -9.4882 0.5084 3.0080 1.7903 -0.1162 -0.2427 -40.1147 -33.6794 -0.0918 0.0000 -6.3435 -406.8999 C00740774 0 37 -26.0300 -131.0000 48.3879 51.6854 -3.2975 97.9584 101.2624 -3.3040 49.9138 72.0226 51.6756 -93.1040 120.3384 -6.8874 82.6229 101.2624 8.0939 -26.7334 23.6200 197.4300 835.9900 21.3500 155.8200 729.8100 39.3400 41.6100 105.7700 0.0000 0.0000 0.4000 15.1000 15.1000 25.6800 -128.3900 3.8900 6.6900 17.7100 17.7100 -28.2900 0.0000 0.0000 223.7600 1.3200 3.8900 6.6900 -4.8400 -4.8400 0.0000 33.1300 0.0000 -50.3900 53.0000 53.0000 -58.9400 0.0000 0.0000 0.0000 0.0000 2.9700 -16.7966 1.8075 4.7263 -23.3304 0.0000 0.0000 -52.4301 -78.8479 2.9534 20.5428 2.9284 -0.0068 0.0000 0.0000 0.0000 -7.0289 -12.2124 0.3739 4.0694 0.7924 -0.0012 -0.0511 -54.9965 -58.1190 3.1225 0.0000 0.0000 -479.2762 C00744035 0 37 -39.7700 -164.0000 59.7847 58.0824 1.7023 130.0969 128.3999 1.6970 33.5723 85.7929 58.1141 7.5507 27.8271 -7.6990 115.0950 128.3999 17.6036 -30.9084 8.1300 69.6300 856.7800 4.3100 32.0900 744.5000 33.8600 37.5400 110.8700 0.0000 0.0000 1.4100 23.9000 23.9000 34.7200 -173.6200 1.7000 9.1300 25.6800 25.6800 -37.0000 0.0000 0.0000 300.8700 1.4400 2.1900 9.1300 6.3900 6.3900 0.0000 39.8000 0.0000 -48.3300 56.4400 56.4400 -72.1900 0.0000 0.0000 0.0000 6.7700 4.4900 -24.1728 4.8095 3.2512 -32.2336 0.0000 0.0000 -105.8581 -130.6950 4.0596 18.0677 5.7130 -0.9256 -0.2884 -1.7894 0.0000 -14.9975 -20.2427 0.5139 3.5791 1.5459 -0.1594 -0.2343 -72.8128 -73.3769 0.5641 0.0000 0.0000 -635.3554 C00793394 0 24 -35.1800 -134.0000 6.8651 9.9868 -3.1218 37.6893 40.8091 -3.1197 20.9301 38.6892 9.9837 -93.9325 128.2085 -5.5704 33.0960 40.8091 13.8780 -21.5911 2.1600 12.9500 599.7500 2.6800 12.4400 464.9700 0.3800 0.5100 132.9600 0.0000 0.0000 1.8100 20.5600 20.5600 30.7700 -153.8700 4.5300 5.6800 13.6100 13.6100 -23.8300 0.0000 0.0000 182.7900 1.1900 4.5300 5.6800 36.4400 36.4400 0.0000 39.5100 0.0000 -17.8800 44.1000 44.1000 -46.8600 0.0000 0.7400 0.0000 0.0000 2.5000 -13.2680 2.8617 6.2839 -22.4136 0.0000 0.0000 -76.6124 -94.9269 3.7409 4.3284 10.4376 -0.1921 -0.0004 0.0000 0.0000 -10.5998 -14.7027 0.4736 0.8574 2.8244 -0.0331 -0.0194 -44.9389 -45.1233 3.8520 0.0000 -3.6676 -464.3519 C00842932 0 30 -36.8900 -132.0000 -25.6854 -24.4254 -1.2600 -9.7746 -8.5066 -1.2681 7.2599 -13.5523 -24.4274 -9.7041 27.0669 -6.4877 -24.8162 -8.5066 7.2417 -23.5513 22.7300 175.2000 770.8000 23.7800 173.0500 727.7200 4.9800 2.1500 43.0900 0.0000 0.0000 0.0000 20.8700 20.8700 24.3400 -121.7000 1.4100 2.0500 18.4900 18.4900 -21.9500 0.0000 0.0000 168.6100 1.2700 1.4100 2.0500 35.6700 35.6700 0.0400 33.1100 0.0000 -9.9000 46.1300 46.1300 -50.2000 0.0100 0.0000 0.0000 0.0000 2.0500 -17.5299 2.9526 0.9803 -19.5396 0.0000 -1.9232 -50.9203 -79.6237 1.9015 18.4196 8.6285 -0.0706 0.0000 -0.1756 0.0000 -6.3292 -12.3325 0.2407 3.6488 2.3348 -0.0122 -0.2089 -49.2655 -44.5813 -4.6842 0.0000 0.0000 -439.5194 C00883437 0 33 -35.7500 -166.0000 -12.4169 -12.4305 0.0136 2.5504 2.5492 0.0012 52.2838 2.9400 -12.4311 -3.5540 25.3840 -6.4589 -12.1795 2.5492 10.3759 -25.1045 25.6800 204.9500 798.0400 25.3700 163.5000 644.5500 27.0100 41.4500 153.4900 0.0000 0.0000 0.0000 17.7900 17.7900 25.5200 -127.6200 3.5700 4.1600 15.3700 15.3700 -23.2400 0.0000 0.0000 187.5600 1.6300 3.7100 4.1600 -2.6100 -2.6100 0.1400 38.8200 0.0000 -56.1300 36.7400 36.7400 -49.3800 0.1200 0.0000 0.0000 9.6100 1.6900 -11.3191 5.5370 5.0166 -20.2329 0.0000 -1.6397 -56.7749 -85.6000 3.7733 16.4468 8.7720 -0.0221 -0.1450 0.0000 0.0000 -7.4798 -13.2582 0.4777 3.2580 2.3737 -0.0038 -0.3272 -52.7696 -45.7804 -6.9892 0.0000 0.0000 -466.2101 C00885214 0 27 -6.3700 -67.0000 92.5365 96.7709 -4.2344 152.8081 157.0531 -4.2450 155.7369 123.3960 96.7723 -105.6685 138.1382 -5.8459 151.4019 157.0531 16.5790 -22.2302 1.6100 10.2700 637.6200 1.8300 10.2700 560.9200 0.0000 0.0000 76.7000 0.0000 0.0000 0.0000 8.1500 8.1500 32.1000 -160.5100 13.6800 10.2700 12.7100 12.7100 -36.6600 0.0000 0.0000 310.0700 1.9900 13.6800 10.2700 -16.6000 -16.6000 0.0000 30.1800 0.0000 -58.1000 19.6200 19.6200 -45.4600 0.0000 0.5400 0.0000 24.2600 1.6000 -14.2518 3.8278 14.5425 -32.6221 0.0000 0.0000 -70.9402 -89.7036 6.5106 6.6946 6.0410 -0.4820 -0.0008 0.0000 0.0000 -10.1917 -13.8937 0.8242 1.3262 1.6347 -0.0830 0.0000 -44.4211 -52.0918 7.6706 0.0000 0.0000 -483.9369 C00885216 0 27 -25.8400 -108.0000 189.3656 192.8310 -3.4654 401.1758 404.6050 -3.4292 57.0448 218.4949 192.8395 -100.7417 132.2361 -5.8390 396.1393 404.6050 14.0642 -22.5300 1.8600 11.8400 636.5600 2.1100 11.8400 559.9700 0.0000 0.0000 76.5900 0.0000 0.0000 0.0000 12.5600 12.5600 33.6500 -168.2600 11.2500 9.8400 16.1700 16.1700 -37.2600 0.0000 0.0000 315.2200 1.9900 11.2500 9.8400 -4.9000 -4.9000 0.0000 31.2800 0.0000 -47.9100 44.6500 44.6500 -47.4200 0.0000 0.5700 0.0000 1.4200 1.5200 -15.9290 3.8278 13.2406 -32.9974 0.0000 0.0000 -86.2541 -102.0614 5.2788 6.7358 6.1292 -2.1557 -0.1809 0.0000 0.0000 -12.5179 -15.8078 0.6683 1.3343 1.6585 -0.3713 0.0000 -46.9277 -57.8786 10.9510 0.0000 0.0000 -500.4871 C00974689 0 27 -23.1300 -6.0000 183.1611 189.9867 -6.8256 326.5575 333.3980 -6.8405 35.7628 210.6082 190.0012 -124.4191 150.8232 -5.7971 322.2753 333.3980 10.6227 -21.7454 1.4800 9.7400 659.6100 1.5900 8.5900 538.4500 0.9500 1.1600 121.1600 0.0000 0.0000 0.0000 16.1000 16.1000 34.4700 -172.3500 9.4600 8.9000 15.0800 15.0800 -33.4500 0.0600 0.0000 262.9800 1.1800 9.4600 8.9000 34.7800 34.7800 0.0000 40.6300 0.0000 -21.0800 48.6900 48.6900 -63.2600 0.1200 1.0000 0.0000 11.9300 3.0000 -16.1676 5.3328 9.3545 -30.8549 0.0000 0.0000 -86.0635 -111.0240 5.3749 7.6189 11.9670 -0.0003 -0.0000 0.0000 0.0000 -11.7681 -17.1959 0.6804 1.5092 3.2382 -0.0001 0.0000 -70.6761 -59.4181 -4.2177 0.0000 -7.0403 -513.3314 C01100557 0 34 43.1000 -71.0000 937.4202 936.2021 1.2180 1876.6326 1875.4098 1.2228 60.3454 963.4816 936.0939 15.5742 18.1538 -6.3403 1868.4830 1875.4098 17.6827 -24.6095 8.2900 60.0300 723.7900 9.3500 57.7500 617.7200 2.1500 2.2800 106.0700 0.0000 0.0000 0.0000 12.7100 12.7100 33.9400 -169.7200 15.1200 6.1200 18.7000 18.7000 -39.9400 0.0000 0.0000 339.1700 2.0400 15.1200 6.1200 -21.4600 -21.4600 0.0000 10.8300 0.0000 -36.3500 19.9100 19.9100 -39.8700 0.0000 0.0000 0.0000 15.1100 2.4200 -17.0735 3.3232 16.6973 -35.8184 0.0000 -1.2756 -64.6095 -91.7667 7.8542 11.6824 8.4504 -0.4451 -0.2091 -0.1755 0.0000 -9.0584 -14.2133 0.9943 2.3142 2.2866 -0.0767 -0.3636 -46.2801 -44.1098 -2.1703 0.0000 0.0000 -534.3137 C01115774 0 28 -36.3500 -129.0000 -31.9637 -30.6912 -1.2725 -27.1657 -25.8896 -1.2760 32.6244 -23.2285 -30.6924 -10.5646 24.4910 -6.4625 -44.0707 -25.8896 6.6363 -24.8174 16.3300 117.6900 720.5800 18.9400 108.5900 573.3700 6.1800 9.1000 147.2100 0.0000 0.0000 0.0000 17.2400 17.2400 23.4100 -117.0500 3.1200 3.0500 16.6300 16.6300 -22.8000 0.0000 0.0000 187.8800 1.8200 3.1200 3.0500 26.9700 26.9700 0.0000 36.8800 0.0000 -23.7300 41.3300 41.3300 -51.6400 0.0000 0.0000 0.0000 7.6900 1.3100 -12.1500 4.6516 2.6964 -19.4980 0.0000 0.0000 -56.1596 -84.3605 3.0393 19.9772 6.7780 -1.5843 -0.0091 0.0000 0.0000 -7.1874 -13.0662 0.3848 3.9573 1.8341 -0.2729 -0.0245 -48.1894 -44.4308 -3.7586 0.0000 0.0000 -446.2810 C01160303 0 33 -24.6400 -101.0000 -27.7242 -28.3254 0.6012 -23.2862 -23.8950 0.6088 15.5703 -16.7355 -28.3240 2.4597 14.9546 -5.8258 -37.4870 -23.8950 7.4093 -21.0013 36.6100 288.9100 789.1900 39.2200 272.5800 695.0300 17.3400 16.3300 94.1500 0.0000 0.0000 0.0000 11.5900 11.5900 15.8200 -79.0800 3.0500 1.1800 12.8600 12.8600 -17.0900 0.0000 0.0000 132.4500 1.5200 3.0500 1.1800 30.9400 30.9400 0.0000 29.9900 0.0000 -10.2900 37.8300 37.8300 -40.1800 0.0000 0.0000 0.0000 0.0000 1.1800 -11.5804 1.7021 2.0867 -15.3692 0.0000 0.0000 -17.9805 -40.1961 2.1670 14.0304 6.3078 -0.2894 -0.0002 0.0000 0.0000 -1.5381 -6.2258 0.2743 2.7793 1.7069 -0.0498 -0.0230 -36.8136 -36.3197 2.5615 0.0000 -3.0554 -381.8723 C01176499 0 32 -46.6000 -142.0000 21.9378 25.6801 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