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 C00037833 0 17 9.4900 64.0000 1184.9834 1187.7830 -2.7995 1619.4413 1622.3041 -2.8627 1.9859 1223.1383 1187.8540 -26.3994 65.4590 -3.7753 1638.2020 1622.3041 28.7153 -12.8173 0.0000 0.0000 437.8400 0.0000 0.0000 359.6500 0.0000 0.0000 78.1900 0.0000 0.0000 0.0000 7.6100 7.6100 26.4300 -132.1600 18.0700 0.7500 8.6500 8.6500 -27.4700 0.7500 0.0000 188.5100 1.0000 18.0700 0.7500 7.6400 7.6400 0.7200 6.7700 0.0000 -2.3900 0.9000 0.9000 -0.1900 0.7400 0.0000 0.0000 0.0000 0.7500 -1.2104 0.0000 22.0606 -21.4124 0.0000 -1.8587 -12.4331 -54.4378 6.9082 26.4679 8.8072 -0.0854 -0.0931 0.0000 0.0000 -0.0755 -8.4316 0.8745 5.2431 2.3832 -0.0147 -0.1299 -23.3057 -20.7183 -2.5874 0.0000 0.0000 -298.8196 C00071744 0 21 101.6200 322.0000 1610.8267 1613.0963 -2.2696 2988.6030 2990.8328 -2.2297 11.0893 1638.9070 1613.1729 -15.4461 45.3892 -4.2089 3005.1550 2990.8328 29.0319 -14.7096 0.0000 0.0000 517.8500 0.0000 0.0000 394.9300 0.0000 0.0000 122.9100 0.0000 0.0000 0.0000 -19.5100 -19.5100 21.0500 -105.2300 39.0000 1.5500 -10.6400 -10.6400 -29.9100 2.1700 0.0000 176.3100 1.3400 39.0000 1.5500 -14.0500 -14.0500 0.5700 -5.5100 0.0000 -7.0400 -44.2900 -44.2900 48.0100 2.2700 0.0000 0.0000 0.0000 1.5500 15.3998 4.2823 36.6247 -19.4901 0.0000 -6.0170 0.3392 -49.5279 10.2593 30.9775 18.6531 -4.5235 -3.1989 -2.3005 0.0000 2.6082 -7.6711 1.2988 6.1364 5.0474 -0.7791 -1.4242 5.2530 -15.4952 20.7482 0.0000 0.0000 -327.5406 C00082696 0 14 9.2700 150.0000 221.9128 221.8240 0.0888 370.2243 370.1662 0.0581 0.7574 255.9519 221.8286 8.3415 29.4717 -3.6898 388.4821 370.1662 30.7737 -12.4577 0.0000 0.0000 422.0600 0.0000 0.0000 368.4200 0.0000 0.0000 53.6400 0.0000 0.0000 0.0000 3.0700 3.0700 20.2200 -101.0800 17.1400 0.0000 0.1900 0.1900 -17.3400 0.2300 0.0000 94.6600 0.0000 17.1400 0.0000 6.6500 6.6500 0.8900 6.4600 0.0000 -3.1200 -1.3900 -1.3900 2.1500 0.2500 0.0000 0.0000 0.0000 0.0000 5.5357 1.6213 17.6088 -13.6944 0.0000 0.0000 -13.8502 -44.0040 5.6189 15.3754 11.0812 -1.7526 -0.0488 -0.1204 0.0000 -1.1352 -6.8156 0.7113 3.0458 2.9985 -0.3019 -0.7734 -19.0996 -25.1463 5.4470 0.0000 0.5997 -252.9108 C00120236 0 11 -29.2000 -36.0000 -13.1827 -12.3687 -0.8140 -4.5475 -3.8387 -0.7087 2.3131 11.2394 -12.3710 -8.0458 35.0718 -3.4156 9.1443 -3.8387 24.1327 -11.1497 0.2000 0.7600 373.4600 0.0800 0.2600 317.9800 0.8900 0.5000 55.4800 0.0000 0.0000 0.0000 16.9800 16.9800 19.7200 -98.5900 1.6100 1.1300 10.2700 10.2700 -13.0100 0.0000 0.0000 64.3800 0.0000 1.6100 1.1300 29.8400 29.8400 0.5600 26.3500 0.0000 -6.9400 22.4100 22.4100 -24.6600 0.0000 0.0000 0.0000 0.0000 1.1300 -4.0033 1.5848 4.8045 -10.3927 0.0000 0.0000 -42.7610 -64.9013 2.2497 11.9974 10.4260 -1.6364 -0.0040 -0.8925 0.0000 -5.1882 -10.0522 0.2848 2.3766 2.8212 -0.2818 -0.3367 -24.8201 -21.8460 3.5339 0.0000 -6.5079 -243.3956 C00125901 0 20 123.3100 84.0000 4043.2024 4040.2971 2.9054 10770.6807 10767.7080 2.9728 3.3798 4104.3545 4040.3918 13.9936 54.2466 -4.2775 10814.0020 10767.7080 61.2493 -14.9555 0.1900 0.9800 528.1200 0.2300 0.9800 428.1500 0.0000 0.0000 99.9700 0.0000 0.0000 0.0000 -2.1800 -2.1800 28.0500 -140.2700 29.3000 0.9400 -10.3900 -10.3900 -19.8500 0.0000 0.0000 154.1800 1.4300 29.3000 0.9400 17.2200 17.2200 0.8500 17.6600 0.0000 -7.9100 -15.1000 -15.1000 13.2200 0.0000 0.0000 0.0000 0.0000 0.9400 13.1235 4.3833 29.8507 -17.6071 0.0000 -3.5035 -11.9699 -67.7040 7.8014 33.7884 16.6234 -2.0709 -0.3852 -0.0230 0.0000 1.1581 -10.4863 0.9876 6.6932 4.4982 -0.3567 -0.1779 -5.3051 -14.6832 14.3237 0.0000 -4.9455 -372.9955 C00153718 0 15 -38.8900 -122.0000 -16.1468 -12.1354 -4.0114 -5.7919 -1.7741 -4.0178 9.2682 6.9663 -12.1410 -16.7508 39.5361 -3.6780 13.0902 -1.7741 27.6162 -12.7518 0.0000 0.0000 419.8900 0.0000 0.0000 275.9400 0.0000 0.0000 143.9500 0.0000 0.0000 0.0000 20.5600 20.5600 27.8900 -139.4400 7.1400 0.1900 8.3900 8.3900 -15.7200 0.7400 0.0000 100.8500 1.5800 7.1400 0.1900 14.2600 14.2600 0.5500 30.8200 0.0000 -28.6600 36.9100 36.9100 -34.2700 1.0000 0.0000 0.0000 0.0000 0.1900 0.1984 5.2705 8.0054 -11.2691 0.0000 -1.8083 -51.8570 -90.3409 3.3395 23.1157 16.5692 -2.5411 -0.2833 -1.7161 0.0000 -6.4307 -13.9925 0.4228 4.5791 4.4835 -0.4377 -1.4860 -36.4452 -37.3669 0.9217 0.0000 0.0000 -319.0784 C00184916 0 17 48.2100 190.0000 563.8987 563.8546 0.0442 810.4099 810.2021 0.2078 0.4809 632.2182 563.8936 -234.9263 306.8608 -3.6099 846.6979 810.2021 48.8057 -12.3100 0.0000 0.0000 407.3300 0.0000 0.0000 286.2200 0.0000 0.0000 121.1100 0.0000 0.0000 0.0000 5.6600 5.6600 27.1000 -135.5000 21.4400 0.0000 1.7700 1.7700 -24.6800 1.3900 0.0000 124.4900 0.0000 22.9100 0.0000 -3.6700 -3.6700 9.1800 -6.0400 0.0000 -4.5300 -5.9100 -5.9100 10.7900 1.6300 0.0000 0.0000 0.0000 0.0000 5.5642 0.0000 24.2039 -13.5672 0.0000 -5.0724 -7.9123 -54.6095 6.7750 30.9302 11.0793 -1.7029 -0.3839 -0.0005 0.0000 -0.4423 -8.4582 0.8577 6.1271 2.9980 -0.2933 -1.6736 -8.1607 -20.2845 12.1238 0.0000 0.0000 -273.4614 C00192450 0 15 -25.9500 -94.0000 81.0551 81.1521 -0.0970 182.6507 182.6877 -0.0370 14.3224 118.2266 81.1255 -5.9316 46.7275 -3.6949 209.8176 182.6877 39.6406 -12.5107 0.0000 0.0000 423.0000 0.0000 0.0000 302.4100 0.0000 0.0000 120.5900 0.0000 0.0000 0.0000 22.7600 22.7600 30.7000 -153.5000 4.3400 3.6000 3.3800 3.3800 -11.3200 0.3100 0.0000 115.9700 3.4200 4.3400 3.6000 9.1100 9.1100 2.0000 20.3700 0.0000 -20.9000 34.6800 34.6800 -32.9200 1.2000 0.0000 0.0000 1.0900 0.3800 -10.0869 5.3177 4.4872 -12.4550 0.0000 -7.4368 -60.8382 -89.8129 3.2698 18.8582 19.5879 -6.1749 -4.8678 -1.6986 0.0000 -8.3178 -13.9107 0.4139 3.7357 5.3004 -1.0635 -2.7936 -46.2839 -34.3678 -11.9162 0.0000 0.0000 -307.9312 C00223832 0 22 72.7500 166.0000 1703.8424 1694.9589 8.8836 3040.4905 3031.2454 9.2451 34.9796 1771.6777 1694.8865 29.1975 51.8896 -4.2959 3078.8894 3031.2454 62.7023 -15.0580 0.0000 0.0000 533.8800 0.0000 0.0000 408.1000 0.0000 0.0000 125.5800 0.0000 0.0000 0.2000 -12.5000 -12.5000 27.0100 -135.0500 34.9900 4.5200 -16.0700 -16.0700 -23.4400 0.2200 0.0000 183.6800 1.6700 34.9900 4.5200 -32.0900 -32.0900 0.1800 -11.2800 0.0000 -16.7500 -37.9300 -37.9300 33.0500 0.2200 0.3500 0.0000 2.3400 2.1300 18.9355 4.8342 36.6721 -20.1262 0.0000 -2.4446 -16.2350 -70.4666 9.1904 33.2101 24.1098 -9.2581 -0.1467 -2.8740 0.0000 -0.2536 -10.9142 1.1634 6.5787 6.5240 -1.5946 -2.0109 4.8906 -20.6478 25.5384 0.0000 0.0000 -369.8404 C00293892 0 15 -34.7000 -34.0000 2.4394 7.3798 -4.9405 30.2015 35.1479 -4.9465 3.8998 21.1181 7.3812 -28.0320 45.5425 -3.7735 42.0897 35.1479 20.0532 -13.1114 0.0000 0.0000 437.5100 0.0000 0.0000 299.4800 0.0000 0.0000 138.0300 0.0000 0.0000 0.0000 20.2600 20.2600 29.6200 -148.1200 8.1800 1.1800 12.0800 12.0800 -21.4400 0.9800 0.0000 142.3200 1.5500 8.1800 1.1800 26.8500 26.8500 1.2300 25.2800 0.0000 -9.1400 28.6600 28.6600 -26.3000 1.1200 0.0000 0.0000 0.0000 0.5000 -4.7299 5.8244 6.8879 -15.2437 0.0000 -2.1985 -51.6749 -80.0804 3.8192 17.9066 15.3840 -5.7891 -0.0124 -2.9030 0.0000 -5.9922 -12.4032 0.4835 3.5472 4.1628 -0.9971 -0.7854 -33.2234 -34.1034 0.8800 0.0000 0.0000 -313.1935 C00371919 0 17 67.1600 245.0000 6325.2769 6324.4429 0.8341 22462.7227 22461.8301 0.8917 4.2680 6374.4307 6324.4976 10.0262 43.3599 -3.4529 22480.5059 22461.8301 30.4384 -11.7613 1.0300 4.1000 399.0600 1.2500 4.1000 327.5300 0.0000 0.0000 71.5300 0.0000 0.0000 0.0000 5.5500 5.5500 28.6600 -143.3000 23.1100 0.0000 -2.6700 -2.6700 -20.4500 0.3000 0.0000 156.1300 1.6900 23.1100 0.0000 -21.9400 -21.9400 0.0000 -14.2100 0.0000 -2.4000 -17.9600 -17.9600 18.8700 0.3000 0.0000 0.0000 0.0000 0.0000 1.2347 0.0000 22.9417 -20.2321 0.0000 -1.4749 -22.3788 -53.0543 7.1701 17.7830 11.0677 -1.0138 -0.2330 -4.0985 0.0000 -2.3082 -8.2173 0.9077 3.5227 2.9949 -0.1746 -1.3415 -14.3514 -25.0675 10.7161 0.0000 0.0000 -262.4008 C00481038 0 16 -9.4100 91.0000 389.5856 393.7299 -4.1443 602.7122 606.8888 -4.1766 2.4472 425.9787 393.7335 -22.6443 58.2954 -3.4058 615.7755 606.8888 20.4630 -11.5764 0.0800 0.2900 372.0600 0.1500 0.2900 190.2300 0.0000 0.0000 181.8400 0.0000 0.0000 0.0000 4.9200 4.9200 22.8100 -114.0700 17.8900 0.0000 -10.1000 -10.1000 -7.7900 0.0000 0.0000 92.3400 3.3200 17.8900 0.0000 8.1800 8.1800 0.6000 9.5900 0.0000 -5.6000 4.3900 4.3900 -4.3700 0.0100 0.0000 0.0000 0.0000 0.0000 4.2546 0.0000 17.8942 -13.6395 0.0000 0.0000 -35.4547 -62.5983 6.0403 14.5739 17.4715 -2.3154 -3.7254 -4.9014 0.0000 -3.4562 -9.6955 0.7647 2.8870 4.7277 -0.3988 -1.7412 -21.7502 -33.0845 11.3342 0.0000 0.0000 -295.2219 C00501803 0 19 -20.0800 85.0000 56.8303 63.3357 -6.5054 78.8193 85.3625 -6.5433 3.4042 82.2224 63.3353 -21.8459 44.3696 -3.6366 96.1713 85.3625 23.5087 -12.6999 0.0000 0.0000 412.2500 0.0000 0.0000 277.6900 0.0000 0.0000 134.5700 0.0000 0.0000 0.0000 24.5100 24.5100 37.9300 -189.6500 13.4200 0.0000 6.3300 6.3300 -19.7500 1.7800 0.0000 110.6200 1.8000 13.4200 0.0000 42.6900 42.6900 1.9300 31.7900 0.0000 -2.9500 21.2100 21.2100 -14.1800 2.3400 0.0000 0.0000 0.0000 0.0000 -10.0353 0.0000 14.4239 -17.9949 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