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 C00089269 0 23 -30.6500 -149.0000 -1.5615 -4.0115 2.4500 18.9902 16.5205 2.4696 23.2430 16.9268 -4.0123 13.7515 12.1855 -4.9980 12.9059 16.5205 14.9444 -18.5590 0.8200 4.6500 565.8800 0.8200 4.6500 564.6800 0.0000 0.0000 1.2000 0.0000 0.0000 0.0000 28.3800 28.3800 35.6000 -178.0100 5.0800 2.1400 27.1400 27.1400 -34.3600 0.0000 0.0000 246.8400 0.0000 5.0800 2.1400 16.6900 16.6900 0.0000 39.0600 0.0000 -37.0200 59.4100 59.4100 -61.6600 0.0000 0.0000 0.0000 0.0000 1.1200 -24.2136 0.2905 6.9274 -31.4315 0.0000 0.0000 -90.6596 -109.0893 3.7530 7.1832 10.9843 -3.4647 -0.0260 0.0000 0.0000 -12.6490 -16.8963 0.4751 1.4229 2.9723 -0.5967 -0.0263 -59.0143 -61.1129 1.8720 0.0000 0.2266 -443.5905 C00097542 0 19 -34.6400 -122.0000 -28.4915 -28.1025 -0.3889 -20.8795 -20.4894 -0.3901 3.9783 -19.2764 -28.1029 -8.1041 21.6008 -4.6703 -30.6258 -20.4894 7.5863 -17.7227 0.6100 3.0800 505.2600 0.6300 2.7300 433.5700 0.4800 0.3400 71.6900 0.0000 0.0000 0.0000 26.5400 26.5400 27.6700 -138.3400 1.1300 0.0000 27.2400 27.2400 -28.3600 0.0000 0.0000 222.9100 1.2500 1.1300 0.0000 44.4800 44.4800 0.0000 38.3600 0.0000 -8.2600 57.1500 57.1500 -57.1500 0.0000 0.0000 0.0000 0.0000 0.0000 -19.9661 1.0309 3.1703 -24.1674 0.0000 0.0000 -79.9932 -95.6400 2.2547 7.5427 5.8494 0.0000 0.0000 0.0000 0.0000 -11.4508 -14.8132 0.2854 1.4941 1.5828 0.0000 0.0000 -50.1208 -48.3074 -1.8134 0.0000 0.0000 -364.0946 C00163417 0 23 -13.8000 -168.0000 66.2979 64.0339 2.2640 123.2719 120.9975 2.2745 10.1616 82.5389 64.0554 13.2901 10.1267 -4.9332 118.1033 120.9975 15.5452 -18.4394 0.9400 5.2700 562.6800 0.7700 3.7400 482.8700 1.9300 1.5400 79.8100 0.0000 0.0000 0.0000 27.1700 27.1700 35.5800 -177.9000 4.8400 3.5700 28.3700 28.3700 -36.7800 0.0000 0.0000 267.5300 0.0000 4.8400 3.5700 47.2300 47.2300 0.0000 36.7500 0.0000 -3.3000 59.1600 59.1600 -61.4000 0.0000 0.0000 0.0000 0.0000 1.1200 -21.1475 1.1486 8.3584 -30.6545 0.0000 0.0000 -77.0857 -101.5644 4.4398 9.7665 10.3788 -0.1064 0.0000 0.0000 0.0000 -10.4440 -15.7308 0.5621 1.9347 2.8084 -0.0183 0.0000 -52.9153 -49.4413 -2.6135 0.0000 -0.8605 -430.4764 C00174938 0 22 -20.0500 -159.0000 234.1330 234.3475 -0.2145 340.5391 340.7835 -0.2444 4.9444 247.7416 234.4349 -5.4639 23.6860 -4.9154 333.5764 340.7835 11.0791 -18.2862 1.3400 7.4700 559.1000 1.1900 5.4900 462.6100 2.0500 1.9800 96.4900 0.0000 0.0000 0.0000 27.1400 27.1400 35.1500 -175.7600 5.8100 2.2000 26.5000 26.5000 -34.5100 0.0100 0.0000 281.9100 1.5600 5.8100 2.2000 17.5500 17.5500 0.0000 22.4200 0.0000 -13.2700 49.7600 49.7600 -52.2700 0.1600 0.0000 0.0000 0.0000 1.5000 -22.7336 0.4389 6.1206 -28.9300 0.0000 -0.3630 -81.6951 -98.6005 3.9403 7.9557 6.1799 -0.5228 -0.2539 -0.3937 0.0000 -12.5015 -15.2717 0.4988 1.5760 1.6722 -0.0900 -0.8868 -54.6125 -53.2571 -1.3554 0.0000 0.0000 -404.8846 C00226455 0 20 -36.7800 -106.0000 -38.9151 -38.9889 0.0738 -35.5015 -35.5776 0.0761 24.9684 -31.4278 -38.9870 -1.5670 13.8477 -4.7215 -44.5081 -35.5776 9.2675 -18.1981 1.3600 7.1100 521.9300 1.9400 6.4000 329.2200 0.3700 0.7100 192.7100 0.0000 0.0000 0.0000 28.4300 28.4300 31.2300 -156.1300 0.2700 2.5200 32.3300 32.3300 -35.1200 0.0000 0.0000 275.2000 1.0000 0.2700 2.5200 41.8300 41.8300 0.0000 39.4900 0.0000 -12.4700 55.7700 55.7700 -61.3300 0.0000 0.0000 0.0000 3.6800 0.9400 -25.2634 0.2347 2.7266 -28.2247 0.0000 0.0000 -88.5656 -102.0061 2.2783 7.5144 3.6479 0.0000 0.0000 0.0000 0.0000 -13.0352 -15.7992 0.2884 1.4885 0.9871 0.0000 0.0000 -54.3815 -53.1767 -1.2047 0.0000 0.0000 -399.4551 C00279769 0 19 -21.3400 -86.0000 28.8709 27.4858 1.3851 68.3813 66.9913 1.3900 30.6680 38.3438 27.4943 8.9369 6.5667 -4.6540 58.3571 66.9913 8.3733 -17.0075 0.4400 2.1900 494.1700 0.4400 2.1900 494.1700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21.6400 21.6400 26.4900 -132.4400 2.9700 1.8700 19.0800 19.0800 -23.9300 0.0000 0.0000 182.1900 1.1200 2.9700 1.8700 12.3100 12.3100 0.0000 27.0300 0.0000 -24.8600 39.5700 39.5700 -43.3200 0.0000 0.0000 0.0000 0.0000 1.8700 -20.3266 0.4432 3.2713 -24.0411 0.0000 0.0000 -69.7898 -84.5726 2.3866 4.2757 8.1205 0.0000 0.0000 0.0000 0.0000 -9.7525 -13.0990 0.3021 0.8470 2.1974 0.0000 0.0000 -43.2390 -42.3342 -0.6247 0.0000 -0.2801 -350.8535 C00320092 0 24 -14.7700 -128.0000 -22.8112 -22.7116 -0.0996 -13.4190 -13.3212 -0.0977 53.6383 -14.6564 -22.7105 -7.3596 20.6089 -5.1952 -15.8424 -13.3212 16.4859 -19.0070 0.0000 0.0000 588.5000 0.0000 0.0000 588.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31.0800 31.0800 37.1400 -185.7100 4.0000 2.0600 33.5400 33.5400 -39.6000 0.0000 0.0000 313.5400 1.0000 4.0000 2.0600 29.0200 29.0200 0.0000 42.1500 0.0000 -28.9400 62.3900 62.3900 -66.5100 0.0000 0.0000 0.0000 0.0000 2.0600 -29.6837 0.5151 4.7579 -34.9567 0.0000 0.0000 -95.6775 -107.6253 3.5943 6.4935 1.8720 -0.0121 0.0000 0.0000 0.0000 -14.4237 -16.6695 0.4550 1.2863 0.5066 -0.0021 0.0000 -67.7320 -65.8906 -1.8414 0.0000 0.0000 -447.6083 C00345438 0 18 -32.0400 -110.0000 -28.5723 -28.4080 -0.1644 -23.6801 -23.5186 -0.1616 10.4479 -24.4855 -28.4059 -1.9926 10.1558 -4.2427 -34.7245 -23.5186 5.3416 -16.5476 3.0400 14.1900 467.5100 1.9500 4.0600 208.3100 3.9100 10.1400 259.2000 0.0000 0.0000 0.0000 29.9300 29.9300 32.5900 -162.9500 1.1600 1.5000 33.1600 33.1600 -35.8200 0.0000 0.0000 290.4000 1.4200 1.1600 1.5000 38.1400 38.1400 0.0000 39.0700 0.0000 -15.5800 55.3100 55.3100 -58.3100 0.0000 0.0000 0.0000 0.0000 1.5000 -26.2836 0.1280 3.5822 -29.9937 0.0000 0.0000 -78.8703 -87.2571 2.5327 3.8067 2.0475 0.0000 0.0000 0.0000 0.0000 -11.8861 -13.5148 0.3206 0.7541 0.5540 0.0000 0.0000 -55.6258 -55.6258 0.0000 0.0000 0.0000 -334.9724 C00372147 0 17 -32.4500 -80.0000 -33.3005 -32.2519 -1.0486 -29.7916 -28.7463 -1.0453 28.3950 -24.8480 -32.2477 -14.7378 26.6226 -4.4851 -37.2663 -28.7463 8.2662 -16.7862 1.5000 7.2700 485.1000 2.0900 7.2700 347.3600 0.0000 0.0000 137.7400 0.0000 0.0000 0.0000 17.8300 17.8300 24.2000 -120.9900 1.9600 4.4000 21.2600 21.2600 -27.6200 0.0000 0.0000 189.2700 0.0000 1.9600 4.4000 27.5200 27.5200 0.0000 33.3000 0.0000 -18.2800 37.5900 37.5900 -39.8400 0.0000 0.0000 0.0000 1.1200 0.5600 -15.3688 1.5127 2.7511 -19.6326 0.0000 0.0000 -62.5337 -81.5934 2.0053 5.7996 11.5676 -0.3129 0.0000 0.0000 0.0000 -8.2036 -12.6376 0.2539 1.1489 3.1301 -0.0539 -0.0450 -39.0350 -38.5978 -0.4372 0.0000 0.0000 -338.1249 C00373781 0 18 -26.9200 -92.0000 -28.3838 -28.7462 0.3624 -23.2908 -23.6526 0.3619 3.3247 -18.6913 -28.7437 -2.2660 17.0437 -4.7254 -33.5198 -23.6526 8.0660 -17.9332 0.2000 1.0400 506.4200 0.0000 0.0000 345.2000 0.6400 1.0400 161.2200 0.0000 0.0000 0.0000 20.5800 20.5800 24.1500 -120.7500 1.3200 2.2500 26.0800 26.0800 -29.6500 0.0000 0.0000 206.6100 0.0000 1.3200 2.2500 36.3400 36.3400 0.0000 35.0300 0.0000 -11.8300 42.4500 42.4500 -46.9500 0.0000 0.0000 0.0000 0.0000 2.2500 -17.5191 1.3773 2.3713 -21.2677 0.0000 0.0000 -65.8008 -83.1791 2.2036 5.9179 9.2568 0.0000 0.0000 0.0000 0.0000 -8.9271 -12.8832 0.2790 1.1723 2.5048 0.0000 0.0000 -45.9573 -44.3707 -1.5866 0.0000 0.0000 -327.9571 C00408976 0 24 -13.9600 -131.0000 88.6886 88.3873 0.3013 141.4579 141.1570 0.3009 19.1738 105.6995 88.4226 -0.9205 23.2249 -5.0274 133.2541 141.1570 10.8416 -18.7445 0.0700 0.3800 558.6400 0.0700 0.3800 506.4400 0.0000 0.0000 52.2000 0.0000 0.0000 0.0000 19.2400 19.2400 32.8400 -164.2200 10.4200 3.1800 21.1000 21.1000 -34.7100 0.0000 0.0000 284.1600 1.5700 10.4200 3.1800 34.4400 34.4400 0.0000 27.1300 0.0000 -2.8600 34.6200 34.6200 -39.0100 0.0000 0.0000 0.0000 3.0800 0.6500 -21.9080 0.3556 9.1575 -31.4211 0.0000 0.0000 -66.4739 -87.7343 4.6520 9.0623 7.5463 -0.0001 0.0000 0.0000 0.0000 -9.1627 -13.5887 0.5889 1.7952 2.0420 -0.0000 0.0000 -50.6293 -47.2920 2.1570 0.0000 -5.4942 -441.7790 C00416363 0 23 -15.9200 -80.0000 136.1590 136.7711 -0.6121 216.7797 217.3919 -0.6122 17.7957 149.6467 136.8446 -8.1668 25.9844 -5.0155 207.5105 217.3919 8.5643 -18.4457 0.0900 0.5200 556.6700 0.1000 0.5200 530.1100 0.0000 0.0000 26.5600 0.0000 0.0000 0.0000 22.9000 22.9000 29.8200 -149.0900 5.2400 1.6800 30.6600 30.6600 -37.5800 0.0000 0.0000 303.2500 1.3200 5.2400 1.6800 33.1600 33.1600 0.0000 29.4900 0.0000 -7.3900 46.8800 46.8800 -47.6300 0.0000 0.0000 0.0000 0.0000 0.3800 -19.1112 1.8316 10.1195 -31.0623 0.0000 0.0000 -70.5923 -90.2659 4.7757 5.5700 9.3280 0.0000 0.0000 0.0000 0.0000 -9.7589 -13.9808 0.6046 1.1034 2.5241 0.0000 -0.0102 -44.8720 -44.1268 0.9113 0.0000 -1.6566 -404.4591 C00420651 0 23 -23.6100 -93.0000 50.2883 49.7199 0.5685 90.6446 90.0699 0.5747 7.3964 62.2172 49.7186 2.2762 15.3003 -5.0779 80.7288 90.0699 9.6307 -18.9718 0.1900 1.1000 568.4900 0.2000 1.1000 540.0300 0.0000 0.0000 28.4600 0.0000 0.0000 0.0000 27.4100 27.4100 33.3600 -166.7900 3.7400 2.2100 32.9200 32.9200 -38.8700 0.0000 0.0000 313.2500 1.2800 3.7400 2.2100 37.9800 37.9800 0.0000 31.1200 0.0000 -4.8200 55.0800 55.0800 -56.9600 0.0000 0.0000 0.0000 0.0000 0.9400 -27.3233 1.7443 3.2255 -32.2931 0.0000 0.0000 -75.4883 -95.7115 4.2597 6.9943 9.0448 -0.0757 0.0000 0.0000 0.0000 -10.4650 -14.8243 0.5393 1.3855 2.4475 -0.0130 0.0000 -63.2309 -57.4391 -2.9549 0.0000 -2.8369 -445.3906 C00428774 0 22 -34.0900 -107.0000 -27.2621 -28.4851 1.2230 -21.6472 -22.8730 1.2258 12.7244 -13.0091 -28.4833 3.0926 17.1484 -4.7668 -29.2903 -22.8730 11.4470 -17.8643 0.0000 0.0000 509.4600 0.0000 0.0000 509.4600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31.9100 31.9100 35.9500 -179.7500 0.7000 3.3400 27.7200 27.7200 -31.7600 0.0000 0.0000 224.6500 0.0000 0.7000 3.3400 39.9100 39.9100 0.0000 35.0100 0.0000 -8.2200 56.4000 56.4000 -61.4800 0.0000 0.0000 0.0000 0.5900 2.2400 -26.3467 0.2276 1.2209 -27.7952 0.0000 0.0000 -96.9780 -113.8978 1.5552 5.6158 9.9689 -0.2201 0.0000 0.0000 0.0000 -13.6721 -17.6411 0.1969 1.1125 2.6975 -0.0379 0.0000 -60.1973 -54.1424 0.2450 0.0000 -6.2998 -446.0971 C00428779 0 22 -32.4300 -131.0000 -0.3594 -0.9150 0.5555 18.9133 18.3460 0.5673 4.2343 13.5722 -0.9151 2.9493 16.2617 -4.7237 11.7496 18.3460 11.1955 -17.7919 0.7200 3.7000 514.2800 0.7900 3.7000 468.0400 0.0000 0.0000 46.2400 0.0000 0.0000 0.0000 32.9100 32.9100 38.0500 -190.2400 2.1400 3.0000 23.4300 23.4300 -30.4600 0.0000 0.0000 213.4700 0.0000 4.0300 3.0000 35.1100 35.1100 0.0000 34.1400 0.0000 -11.8400 49.0500 49.0500 -52.7800 0.0000 0.7600 0.0000 0.0000 3.0000 -19.6281 0.9966 6.6799 -27.3046 0.0000 0.0000 -83.0678 -102.3324 3.1470 5.1346 11.0810 -0.0981 0.0000 0.0000 0.0000 -11.4634 -15.8497 0.3984 1.0171 2.9985 -0.0169 -0.0108 -53.5109 -50.1476 1.6368 0.0000 -5.0001 -412.8362 C00446335 0 20 -38.3400 -119.0000 -11.6620 -12.2254 0.5634 1.4580 0.8703 0.5877 7.3581 -1.8296 -12.2280 -0.0414 15.2100 -4.7702 -8.5514 0.8703 8.4479 -17.8695 1.2200 6.4700 530.8200 1.3800 6.4700 468.9900 0.0000 0.0000 61.8300 0.0000 0.0000 0.0000 28.8700 28.8700 31.6400 -158.1900 0.5500 2.2100 33.7100 33.7100 -36.4800 0.0000 0.0000 264.9800 0.0000 0.5500 2.2100 35.4400 35.4400 0.0000 33.9200 0.0000 -11.2100 60.8700 60.8700 -63.1200 0.0000 0.0000 0.0000 0.0000 1.1300 -26.3001 0.2318 1.8786 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