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 C00002158 0 19 -44.8800 6.0000 -31.3527 -19.4647 -11.8880 -26.2231 -14.3087 -11.9144 22.4484 -2.1917 -19.4630 -77.1034 98.4934 -4.1186 -13.4740 -14.3087 15.7780 -14.9433 12.0600 53.8200 446.2100 15.0600 50.2100 333.4900 3.2000 3.6100 112.7200 0.0000 0.0000 0.0000 13.9200 13.9200 22.8200 -114.0900 5.5100 3.3900 -5.3000 -5.3000 -3.6000 0.7600 0.0000 48.1000 3.9200 5.5100 3.3900 29.6900 29.6900 1.1100 25.7600 0.0000 -6.8400 13.8200 13.8200 -10.7100 0.7700 0.2900 0.0000 0.0000 0.0300 -4.8319 1.2256 5.3078 -8.0253 0.0000 -3.3400 -32.9756 -55.2267 2.8300 10.0120 13.2131 -1.5577 -0.2398 -2.0064 0.0000 -4.0416 -8.5538 0.3583 1.9833 3.5754 -0.2683 -1.1365 -26.7817 -9.1673 -13.5562 0.0000 -4.0581 -303.8547 C00404252 0 18 -40.5600 -76.0000 -32.1039 -22.6165 -9.4874 -30.7694 -21.2720 -9.4974 23.9201 -13.2884 -22.6151 -57.1566 70.3242 -3.8410 -21.3185 -21.2720 13.5007 -13.5473 27.6300 121.0300 437.9600 27.9400 56.8700 203.5600 27.3700 64.1600 234.4000 0.0000 0.0000 0.0000 13.1600 13.1600 18.1600 -90.7800 0.9100 4.0800 -5.1200 -5.1200 0.1200 0.3800 0.0000 21.5300 3.6700 0.9100 4.0800 16.4200 16.4200 4.9600 15.4600 0.0000 -9.8000 15.4400 15.4400 -16.2600 1.8600 0.6600 0.0000 6.4900 0.9500 -9.3583 1.3911 0.7079 -3.4158 0.0000 -8.0414 -18.9724 -32.7315 1.3167 14.4805 11.8685 -6.2475 -6.1477 -1.5115 0.0000 -2.5399 -5.0696 0.1667 2.8685 3.2116 -1.0760 -2.6410 -27.3137 -6.3999 -20.9137 0.0000 0.0000 -210.3363 C00448403 0 22 -52.1400 -22.0000 -21.8048 -17.7630 -4.0418 -19.2026 -15.3534 -3.8492 9.3997 4.6678 -17.7619 -39.0126 65.7056 -4.2633 -12.4833 -15.3534 18.2230 -15.3529 32.3100 180.4500 558.4700 38.4900 165.0300 428.7500 12.0700 15.4200 127.7500 0.0000 0.0000 1.9800 12.2800 12.2800 15.6400 -78.2100 0.1900 3.1700 8.8100 8.8100 -12.8800 1.8100 0.0000 41.2900 1.3600 0.9000 3.1700 9.8200 9.8200 2.4400 14.4200 0.0000 -12.4400 14.3700 14.3700 -13.8600 2.4200 0.0000 0.0000 2.8800 1.9300 -12.2595 0.5851 1.1973 -5.3744 0.0000 -8.6676 -23.2175 -41.6619 1.4345 15.5418 13.2471 -7.0637 -2.3875 -2.3277 0.0000 -2.9021 -6.4528 0.1816 3.0787 3.5846 -1.2166 -2.0776 -28.4225 -11.4355 -9.4443 0.0000 -7.5428 -238.8917 C01070096 0 24 -40.9300 -43.0000 -35.6939 -26.4189 -9.2750 -32.7770 -23.4731 -9.3040 18.1104 -9.7866 -26.4237 -50.2214 71.5518 -4.6932 -23.1628 -23.4731 17.3381 -17.0279 22.7700 123.1100 540.5500 31.2900 111.1600 355.2800 6.4500 11.9400 185.2800 0.0000 0.0000 0.0000 25.3500 25.3500 27.9900 -139.9400 1.1400 1.5000 2.0500 2.0500 -4.6900 0.9400 0.0000 57.9700 4.1800 1.1400 1.5000 8.6200 8.6200 1.9600 21.4100 0.0000 -22.7800 22.5900 22.5900 -22.7600 1.0600 0.0000 0.0000 3.3500 0.0000 -8.8274 2.0274 0.5706 -7.9243 0.0000 -3.5011 -27.6219 -52.2894 1.9287 20.5958 13.5636 -7.6407 -2.9108 -0.8691 0.0000 -2.5384 -8.0988 0.2442 4.0799 3.6703 -1.3160 -1.1178 -27.3474 -12.5192 -14.8283 0.0000 0.0000 -309.8648 C01073807 0 26 -40.2000 -95.0000 -35.5115 -28.9834 -6.5282 -31.1000 -24.5610 -6.5390 13.9526 -15.1515 -28.9872 -38.0049 56.9033 -5.0627 -21.3227 -24.5610 21.5434 -18.3051 21.4000 132.1200 617.3400 21.1300 105.1000 497.3100 22.5100 27.0200 120.0300 0.0000 0.0000 0.0000 17.7900 17.7900 21.5500 -107.7400 1.5300 2.2200 1.7600 1.7600 -5.5200 0.3300 0.0000 58.8400 3.1100 1.5300 2.2200 28.7200 28.7200 3.8200 27.3800 0.0000 -12.7400 30.2000 30.2000 -26.7000 1.9100 0.0000 0.0000 0.0000 1.1300 -7.8214 2.8809 2.1128 -8.7981 0.0000 -4.0169 -42.0141 -65.8128 1.6064 15.5592 19.4499 -9.0545 -3.0850 -0.6772 0.0000 -4.1975 -10.1934 0.2034 3.0822 5.2630 -1.5595 -0.9931 -30.0679 -15.3413 -14.7265 0.0000 0.0000 -343.5274 C01238337 0 21 -44.1700 10.0000 -22.5365 -8.3311 -14.2054 -14.2183 0.0981 -14.3164 93.2448 -3.0913 -8.3311 -81.7609 91.2678 -4.2672 -4.7058 0.0981 10.1849 -14.9889 17.2400 80.1700 465.1300 22.3700 72.2000 322.7500 5.6000 7.9700 142.3800 0.0000 0.0000 0.0000 17.7800 17.7800 26.4600 -132.2800 4.3900 4.2800 -5.2700 -5.2700 -3.4000 1.4100 0.0000 25.3800 3.8100 4.3900 4.2800 -9.1300 -9.1300 5.8700 18.2300 0.0000 -40.0600 9.7900 9.7900 -9.7500 2.4700 0.0000 0.0000 7.3100 0.0300 -6.7693 1.7528 4.2324 -4.9197 0.0000 -7.8348 -23.1036 -41.8515 2.7256 17.0542 17.2746 -10.9521 -6.6247 -0.7296 0.0000 -2.0729 -6.4822 0.3450 3.3783 4.6744 -1.8863 -2.1021 -19.1117 -7.3208 -11.7909 0.0000 0.0000 -265.0789 C01385828 0 23 -42.9900 -108.0000 -23.2928 -19.8031 -3.4897 -16.5008 -13.0209 -3.4800 14.8008 2.1165 -19.8046 -35.8159 62.8120 -5.0750 -9.2001 -13.0209 22.4655 -18.6448 18.4800 110.3700 597.0800 18.3400 97.2400 530.2800 19.6500 13.1300 66.8000 0.0000 0.0000 0.0000 13.4200 13.4200 17.3800 -86.9200 2.8300 1.1300 6.6400 6.6400 -10.6000 0.0000 0.0000 65.6800 1.0000 2.8300 1.1300 22.3200 22.3200 0.4200 24.7600 0.0000 -12.1400 10.4400 10.4400 -14.4400 0.0000 0.0000 0.0000 1.7400 1.1300 -4.9746 0.9120 2.2835 -8.1701 0.0000 0.0000 -26.0172 -64.4338 2.6033 29.1616 7.2705 -0.4514 -0.0333 -0.1341 0.0000 -2.3336 -9.9798 0.3296 5.7767 1.9674 -0.0777 -0.3497 -16.4046 -14.1936 -0.7755 0.0000 -1.4354 -357.9233 C01559594 0 21 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1.6900 6.3300 2.8100 2.8100 -10.8300 2.0100 0.0000 62.4800 3.3900 1.6900 6.3300 -4.3100 -4.3100 3.1500 24.7300 0.0000 -41.4700 4.1700 4.1700 -19.9300 2.1000 0.0000 0.0000 19.4800 1.2900 -9.8737 3.2247 0.7902 -7.7835 0.0000 -6.1051 -52.2203 -69.3577 1.6485 9.6443 16.4478 -7.5940 -0.4704 -2.5388 0.0000 -7.0046 -10.7425 0.2087 1.9105 4.4507 -1.3080 -1.5240 -33.0302 -15.3457 -17.6845 0.0000 0.0000 -304.4986 C01560460 0 20 -45.3400 -42.0000 -39.6736 -28.8141 -10.8596 -37.4282 -26.4077 -11.0205 10.4378 -29.4813 -28.8164 -48.0974 51.9229 -4.4903 -25.7050 -26.4077 16.6815 -15.9787 17.8700 92.8700 519.6700 20.8300 88.2900 423.8400 4.7800 4.5800 95.8200 0.0000 0.0000 0.0000 18.9700 18.9700 22.1800 -110.8800 1.0500 2.1600 11.1900 11.1900 -14.4000 2.9300 0.0000 34.3900 1.9100 1.0500 2.1600 32.3300 32.3300 8.6300 23.9500 0.0000 -9.2300 28.2700 28.2700 -23.0100 3.1900 0.0000 0.0000 0.0000 2.1600 -11.7402 3.1435 1.2458 -5.9644 0.0000 -10.1651 -36.3470 -59.4172 1.2723 18.3480 13.6508 -5.5446 -3.7707 -0.8856 0.0000 -5.5079 -9.2028 0.1611 3.6346 3.6938 -0.9550 -2.8396 -36.0679 -11.1160 -19.1717 0.0000 -5.7803 -298.1596 C01565266 0 19 -37.8300 -81.0000 -26.8762 -22.9206 -3.9556 -24.9527 -21.0087 -3.9440 6.5393 -3.0359 -22.9212 -42.5767 66.4670 -4.0050 -21.3289 -21.0087 13.8360 -14.1561 24.5700 111.6100 454.2300 31.1900 101.2100 324.4900 8.0100 10.4000 129.7400 0.0000 0.0000 0.0000 16.9000 16.9000 20.4300 -102.1600 1.5300 2.0000 -2.8400 -2.8400 -0.6900 0.0000 0.0000 27.4900 3.1300 1.5300 2.0000 13.5200 13.5200 0.0000 10.0100 0.0000 -0.2400 16.9800 16.9800 -16.7600 0.0000 0.5900 0.0000 0.0000 0.7700 -3.6838 1.1169 2.0030 -4.9386 0.0000 -1.8651 -35.4782 -41.9348 1.2606 4.3644 9.9828 -3.8948 -3.2754 -1.9810 0.0000 -4.9436 -6.4951 0.1596 0.8646 2.7013 -0.6708 -1.5032 -20.4112 -10.8609 -9.5503 0.0000 0.0000 -220.6256 C01596724 0 20 -37.8300 33.0000 -31.2635 -21.0721 -10.1914 -26.0054 -15.7263 -10.2791 15.9346 -18.1987 -21.0697 -51.3893 58.7212 -4.4609 -17.5893 -15.7263 14.1061 -15.9692 13.6900 65.2800 476.8100 9.2400 29.8400 322.7500 23.0000 35.4400 154.0600 0.0000 0.0000 0.0000 9.5600 9.5600 15.6400 -78.2000 4.5600 1.5200 2.6900 2.6900 -8.7600 1.7800 0.0000 65.5900 4.0400 4.5600 1.5200 28.2400 28.2400 1.2300 24.5300 0.0000 -6.7200 23.4600 23.4600 -18.6800 1.7900 0.0000 0.0000 0.0000 0.2900 2.5472 9.6127 4.7927 -7.3874 0.0000 -4.4710 -40.0261 -54.0258 1.8017 8.9190 12.9220 -5.4432 -3.3562 -0.8435 0.0000 -5.9848 -8.3678 0.2281 1.7668 3.4966 -0.9375 -2.1710 -32.0529 -9.9098 -11.5655 0.0000 -10.5775 -301.5374 C01600202 0 22 -36.1800 -67.0000 -35.0361 -27.1153 -7.9208 -33.4837 -25.5031 -7.9806 66.1121 -19.4797 -27.1179 -43.2574 55.3931 -4.4975 -26.4995 -25.5031 15.1912 -16.1877 15.9100 76.5000 480.9000 14.6700 47.1300 321.1800 18.3900 29.3700 159.7200 0.0000 0.0000 0.0000 8.2400 8.2400 17.6200 -88.1000 0.8000 8.5900 5.8100 5.8100 -15.1900 2.3000 0.0000 57.4600 1.8300 0.8000 8.5900 -66.9200 -66.9200 3.4400 16.7700 0.0000 -93.4100 -3.2500 -3.2500 -19.4000 2.8100 0.0000 0.0000 30.0600 0.5100 -12.6259 1.9684 0.2868 -5.8432 0.0000 -9.0380 -34.6181 -54.9721 1.1735 11.9664 16.5363 -7.6502 -1.6117 -0.0602 0.0000 -3.9740 -8.5143 0.1486 2.3705 4.4746 -1.3176 -1.1356 -28.8107 -13.0931 -15.7176 0.0000 0.0000 -277.2817 C01600204 0 22 -37.9500 -54.0000 -33.1188 -26.6986 -6.4202 -28.7832 -22.3480 -6.4352 118.2824 -17.4076 -26.7006 -33.0768 46.8872 -4.5175 -22.6355 -22.3480 15.8712 -16.1587 10.1100 48.8500 483.0900 9.5500 30.5800 320.2900 11.2200 18.2700 162.8000 0.0000 0.0000 0.0000 11.8400 11.8400 23.0500 -115.2500 4.6300 6.5800 2.0400 2.0400 -13.2400 1.2700 0.0000 70.3800 1.8300 4.6300 6.5800 -48.7900 -48.7900 0.7200 26.1700 0.0000 -85.5000 4.3700 4.3700 -17.0900 1.5800 0.0000 0.0000 16.9800 0.2300 -4.2674 2.6084 4.1282 -7.4099 0.0000 -3.5941 -45.4562 -63.0091 2.8276 8.7121 17.9401 -10.1382 -1.0897 -0.6990 0.0000 -5.2713 -9.7592 0.3580 1.7258 4.8545 -1.7462 -0.7042 -27.6551 -16.9323 -10.7229 0.0000 0.0000 -311.4305 C01631393 0 19 -36.0600 -37.0000 -12.0632 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