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 C00088522 0 24 25.8000 -175.0000 340.7921 343.4590 -2.6670 595.7997 598.4584 -2.6586 59.5962 396.5179 343.5048 -4.0044 62.0312 -5.0137 691.9370 598.4584 112.0109 -18.5323 2.7900 15.1000 540.4200 3.3500 15.1000 450.1600 0.0000 0.0000 90.2600 0.0000 0.0000 0.0000 26.7100 26.7100 38.0000 -190.0100 11.2800 0.0100 21.8100 21.8100 -33.1000 0.0000 0.0000 265.7700 1.3600 11.2800 0.0100 -4.4900 -4.4900 0.0000 19.2600 0.0000 -30.9800 42.0800 42.0800 -42.1000 0.0000 0.0000 0.0000 0.0000 0.0100 -16.5437 0.0000 10.7760 -27.3198 0.0000 0.0000 -70.5220 -94.0314 5.3200 12.2119 6.2883 -0.1248 -0.0118 -0.1742 0.0000 -10.1047 -14.5641 0.6735 2.4191 1.7016 -0.0215 -0.3134 -44.7814 -52.1508 7.3694 0.0000 0.0000 -432.0312 C00128182 0 17 -31.8200 -102.0000 -8.6336 -5.3035 -3.3301 1.2460 4.5780 -3.3320 14.8161 21.3757 -5.3033 -40.5961 71.8750 -4.5999 100.9907 4.5780 114.0600 -17.6473 10.9900 49.8000 453.0300 5.8400 12.9000 221.0100 15.9100 36.9100 232.0100 0.0000 0.0000 0.0000 22.3100 22.3100 24.7900 -123.9300 0.8600 1.6100 17.7200 17.7200 -20.2000 0.0000 0.0000 147.7000 1.0000 0.8600 1.6100 23.1300 23.1300 0.0000 22.2700 0.0000 -7.4900 37.7900 37.7900 -38.1700 0.0000 0.0000 0.0000 0.0000 0.1900 -16.1796 0.0000 0.1497 -16.3293 0.0000 0.0000 -46.3456 -63.7300 2.6449 13.6974 2.5822 -0.6361 -0.0285 -0.8756 0.0000 -6.9716 -9.8708 0.3348 2.7134 0.6987 -0.1096 -0.7381 -32.6757 -31.4391 -1.2366 0.0000 0.0000 -280.0594 C00447560 0 24 2.7700 -99.0000 27.0785 -23.4754 50.5539 32.3261 -18.2109 50.5370 16.4651 59.4994 -23.4788 2952.2246 -2864.0781 -5.1683 238.3202 -18.2109 276.0967 -19.5657 19.8600 115.8600 583.2900 19.9200 102.5500 514.7600 19.4200 13.3100 68.5200 0.0000 0.0000 0.0000 14.3000 14.3000 21.5800 -107.8800 3.6000 3.6700 14.4100 14.4100 -21.6800 0.0000 0.0000 138.5000 0.0000 3.6000 3.6700 22.8000 22.8000 0.0800 24.1100 0.0000 -10.4300 32.5600 32.5600 -37.0600 0.0000 0.0000 0.0000 0.0000 2.2500 -12.0459 0.4518 3.0994 -15.5971 0.0000 0.0000 -48.4721 -70.9951 2.2429 13.7139 6.7794 -0.1113 -0.1018 0.0000 0.0000 -6.5531 -10.9961 0.2839 2.7166 1.8345 -0.0192 -0.3729 -37.2227 -32.6229 -1.0170 0.0000 -3.5828 -352.8723 C00588474 0 26 -37.9000 -121.0000 -19.2090 -13.5151 -5.6938 -6.4400 -0.7208 -5.7192 15.0218 21.0436 -13.5214 -43.1963 83.7969 -6.0356 160.7170 -0.7208 185.2707 -23.8328 7.1600 44.3500 619.0800 5.0900 23.7600 466.7300 13.5100 20.5900 152.3500 0.0000 0.0000 0.0000 33.5100 33.5100 35.9200 -179.6200 0.9100 1.5000 24.4400 24.4400 -26.8600 0.0100 0.0000 243.8300 2.8000 0.9100 1.5000 -13.2800 -13.2800 0.3400 31.0300 0.0000 -56.3000 53.2700 53.2700 -55.8600 0.1400 0.0000 0.0000 0.0000 1.5000 -23.1485 1.8427 0.8608 -24.4407 0.0000 -1.4112 -86.1901 -105.8481 2.0201 9.2730 9.2528 -0.2998 -0.3590 -0.2292 0.0000 -12.2545 -16.3943 0.2557 1.8369 2.5038 -0.0516 -0.4050 -50.6970 -48.6447 -2.0523 0.0000 0.0000 -457.1994 C00641187 0 29 -8.3300 42.0000 -0.5713 3.2397 -3.8109 16.4306 20.2427 -3.8121 128.4942 43.6488 3.2390 -54.3269 100.6094 -5.8727 237.0184 20.2427 238.8871 -22.1114 13.5500 83.7000 617.5700 14.3400 83.7000 583.4600 0.0000 0.0000 34.1100 0.0000 0.0000 0.0000 4.9300 4.9300 22.6100 -113.0700 12.1600 5.5200 6.7300 6.7300 -24.4100 0.0000 0.0000 192.7100 1.4100 12.1600 5.5200 -108.9700 -108.9700 0.0000 28.4000 0.0000 -148.0200 4.9800 4.9800 -21.7100 0.0000 0.0000 0.0000 11.7500 2.4900 -4.7736 3.1013 12.4181 -20.2929 0.0000 0.0000 -40.7408 -68.4300 4.5914 12.0698 11.0280 0.0000 0.0000 0.0000 0.0000 -4.6425 -10.5988 0.5812 2.3909 2.9841 0.0000 0.0000 -27.9133 -27.5760 3.2987 0.0000 -3.6359 -419.8092 C00661113 0 29 -44.3200 -131.0000 -35.2132 -31.1377 -4.0755 -27.1316 -23.0451 -4.0865 10.7755 8.5536 -31.1413 -18.3821 65.1094 -7.0323 156.8150 -23.0451 207.4148 -27.5547 9.6800 70.3200 726.4300 10.1200 70.3200 694.8000 0.0000 0.0000 31.6400 0.0000 0.0000 0.0000 29.8900 29.8900 34.5600 -172.7800 0.5700 4.1000 23.6100 23.6100 -28.2800 0.0000 0.0000 223.1400 1.2900 0.5700 4.1000 40.8100 40.8100 1.1100 36.4400 0.0000 -10.4100 64.4500 64.4500 -67.4600 0.0000 0.0000 0.0000 0.0000 1.5100 -25.1460 1.2643 0.6509 -27.0613 0.0000 0.0000 -86.7231 -110.9084 2.3233 14.6924 8.1412 -0.1197 0.0000 -0.8519 0.0000 -11.9912 -17.1781 0.2941 2.9105 2.2030 -0.0206 -0.2001 -62.6766 -47.4720 -2.5504 0.0000 -12.6541 -523.6467 C00670845 0 32 -35.8800 -101.0000 -23.6555 -17.5041 -6.1514 -16.8392 -10.6531 -6.1861 35.3142 26.5190 -17.5065 8.3143 42.7656 -7.0543 163.5879 -10.6531 201.4585 -27.2175 14.3800 105.9300 736.4900 15.4200 101.9700 661.3500 5.2700 3.9600 75.1400 0.0000 0.0000 0.0000 28.8200 28.8200 40.5200 -202.5800 6.4200 5.2700 16.4300 16.4300 -28.1200 0.6500 0.0000 196.7500 1.0000 6.4200 5.2700 16.3200 16.3200 0.2900 32.1000 0.0000 -28.1200 39.5900 39.5900 -42.5000 0.6600 0.0000 0.0000 0.0000 2.4400 -14.8434 2.3533 5.9687 -21.7638 0.0000 -1.4016 -52.3344 -85.9578 4.2518 24.6434 9.4018 -4.4420 -0.1937 -0.0379 0.0000 -6.9107 -13.3136 0.5383 4.8817 2.5441 -0.7651 -0.7961 -44.7919 -36.9671 -3.2384 0.0000 -4.5863 -464.8917 C00692268 0 33 -37.6900 -100.0000 83.5958 86.6382 -3.0424 161.9353 165.0853 -3.1500 28508.1465 133.8710 86.6160 -0.6879 54.6094 -6.6664 392.8148 165.0853 253.1469 -25.4174 9.2200 61.8700 671.0300 9.9500 61.8700 621.7700 0.0000 0.0000 49.2700 0.0000 0.0000 0.0000 -0.3200 -0.3200 36.6000 -183.0000 7.1100 29.8100 0.4900 0.4900 -37.4100 1.4500 0.0000 258.4400 1.2300 7.1100 29.8100 -321.5900 -321.5900 2.6800 36.8000 0.0000 -374.8700 -82.9100 -82.9100 -45.4800 1.4900 0.0000 0.0000 125.6400 3.6100 -15.9951 4.8658 8.0421 -26.0494 0.0000 -2.8536 -61.3129 -96.8284 5.2252 19.8261 16.5447 -3.0742 -0.1350 -2.8712 0.0000 -7.8086 -14.9973 0.6615 3.9274 4.4769 -0.5295 -1.3476 -44.7370 -41.1275 -3.6095 0.0000 0.0000 -522.3751 C00742868 0 36 -32.7400 -125.0000 -11.3804 -10.3403 -1.0400 9.8195 10.8533 -1.0338 18.8067 35.9605 -10.3417 45.5971 7.8438 -7.1386 322.0321 10.8533 339.7491 -28.5703 20.2000 161.9700 801.6200 21.5800 150.7900 698.7000 10.8600 11.1700 102.9200 0.0000 0.0000 0.0000 26.0300 26.0300 34.8400 -174.1900 4.0400 4.7700 15.3200 15.3200 -24.5100 0.0000 0.0000 210.8300 2.2000 4.4300 4.7700 18.7200 18.7200 0.0000 34.4200 0.0000 -28.6100 46.3100 46.3100 -53.0000 0.0000 0.0000 0.0000 0.0000 3.3500 -13.6975 3.5230 4.3325 -21.5531 0.0000 0.0000 -62.3336 -87.9858 2.8669 14.7503 10.3328 -2.1678 -0.1300 0.0000 0.0000 -7.9682 -13.6277 0.3629 2.9219 2.7960 -0.3734 -0.0480 -50.6307 -52.3153 2.5241 0.0000 -0.8394 -499.8833 C00880707 0 30 -35.2700 -89.0000 170.3268 235.9196 -65.5928 330.9112 396.5537 -65.6425 20.3001 240.7123 235.8553 -3157.4050 3168.9375 -6.6754 470.0001 396.5537 99.3298 -25.8834 13.3300 98.1600 736.4000 13.4600 93.2400 692.4900 11.2200 4.9300 43.9100 0.0000 0.0000 0.0000 29.4800 29.4800 35.4300 -177.1400 4.6300 1.3100 19.9400 19.9400 -25.8900 0.0000 0.0000 217.8900 1.9900 4.6300 1.3100 -36.2600 -36.2600 0.0000 17.2200 0.0000 -59.9400 43.0300 43.0300 -47.5300 0.0000 0.0000 0.0000 1.8700 1.3100 -15.8148 3.3116 3.7224 -22.8488 0.0000 0.0000 -67.9048 -94.9126 3.6478 12.3153 12.6414 -1.5954 -0.0013 0.0000 0.0000 -8.7132 -14.7005 0.4618 2.4396 3.4207 -0.2748 -0.0600 -44.8968 -46.7082 0.6371 0.0000 1.1742 -465.7758 C00934008 0 35 -42.0100 -129.0000 -27.0477 -23.6586 -3.3891 -13.9853 -10.5665 -3.4189 19.4707 41.9231 -23.6621 -56.7462 128.5156 -6.1842 185.5349 -10.5665 220.9948 -24.8934 21.0000 153.4100 730.6900 20.8300 122.0000 585.8300 21.9900 31.4100 142.8500 0.0000 0.0000 2.0100 20.4000 20.4000 32.5500 -162.7600 2.9600 9.1900 18.6700 18.6700 -31.0100 0.9900 0.0000 227.3600 1.7100 3.1500 9.1900 43.9800 43.9800 1.5600 35.4900 0.0000 -6.3800 47.1600 47.1600 -54.5800 1.0000 0.0000 0.0000 0.0000 5.2100 -17.6460 5.5206 2.9875 -22.8141 0.0000 -3.3400 -69.1409 -100.4775 2.2831 19.6406 10.8602 -0.7437 -0.7016 -0.0020 0.0000 -8.8592 -15.5625 0.2890 3.8907 2.9387 -0.1281 -0.2871 -57.5370 -53.3514 -4.1856 0.0000 0.0000 -518.8688 C01046440 0 19 -25.4100 -113.0000 6.0372 6.8251 -0.7879 14.4366 15.2459 -0.8093 39.1304 51.6444 6.8248 -36.3954 85.7656 -4.5507 139.7958 15.2459 141.9975 -17.4476 6.3000 28.3400 450.1100 1.4000 2.1500 153.7400 8.8700 26.1900 295.2100 0.0000 0.0000 1.1700 12.7200 12.7200 21.6300 -108.1700 2.6600 6.2600 10.7400 10.7400 -20.3200 0.2700 0.0000 119.2100 0.0000 3.3200 6.2600 14.4600 14.4600 0.6300 18.2000 0.0000 -11.1900 14.1600 14.1600 -30.3200 0.2800 0.0000 0.0000 13.7700 1.6200 -5.8313 2.9074 4.4683 -13.2070 0.0000 0.0000 -43.5203 -63.5178 3.3545 8.2713 11.7702 -0.8809 -0.6926 -1.8251 0.0000 -5.6293 -9.8380 0.4247 1.6385 3.1850 -0.1517 -0.8877 -36.6750 -31.7491 -4.9259 0.0000 0.0000 -284.1355 C01055275 0 19 -33.9800 -134.0000 -14.6657 -12.6335 -2.0322 -4.8135 -2.7850 -2.0285 12.5327 11.1080 -12.6348 -19.3926 47.6250 -4.4895 77.0273 -2.7850 97.1084 -17.2962 6.5000 30.0500 462.3600 6.0700 17.3100 285.1900 7.1900 12.7300 177.1700 0.0000 0.0000 0.0000 18.6200 18.6200 26.4400 -132.2200 1.3000 6.5200 15.5900 15.5900 -24.7500 0.0000 0.0000 164.7400 0.0000 2.6500 6.5200 10.8400 10.8400 0.0000 27.7600 0.0000 -27.3300 34.5300 34.5300 -38.5500 0.0000 0.0000 0.0000 2.1400 0.9400 -11.9084 1.8509 3.2913 -17.0506 0.0000 0.0000 -64.6820 -84.7950 3.1487 6.8962 10.5714 -0.5033 -0.0000 0.0000 0.0000 -8.6863 -13.1335 0.3986 1.3661 2.8606 -0.0867 -0.0914 -38.6675 -38.2927 -0.3748 0.0000 0.0000 -321.1308 C01083333 0 28 -45.2400 -136.0000 -16.6859 -10.8732 -5.8127 -4.8913 0.9497 -5.8410 14.8201 29.9757 -10.8746 -34.2660 81.4688 -6.3524 191.7541 0.9497 216.5287 -25.7243 5.4700 36.6100 669.8100 7.0100 31.4400 448.6100 2.3400 5.1800 221.2100 0.0000 0.0000 0.0000 32.0600 32.0600 36.6700 -183.3500 1.8000 2.8100 26.6000 26.6000 -31.2100 0.0700 0.0000 269.0600 2.3300 1.8000 2.8100 30.5300 30.5300 0.1500 34.3300 0.0000 -16.8200 48.9900 48.9900 -54.0800 0.1000 0.0000 0.0000 2.5700 1.4100 -25.6724 2.3498 1.6280 -27.2694 0.0000 -2.3809 -72.5661 -98.0508 3.4351 13.8413 11.0727 -1.2491 -1.1804 -0.4349 0.0000 -10.1682 -15.1866 0.4349 2.7419 2.9962 -0.2151 -0.9394 -52.6753 -50.8724 -1.8029 0.0000 0.0000 -466.9595 C01195118 0 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0.0100 0.1900 30.9500 30.9500 -31.1500 0.0900 0.0000 246.3000 1.3400 0.0100 0.1900 44.8800 44.8800 0.2700 39.4700 0.0000 -9.6700 63.3900 63.3900 -62.8500 0.3100 0.0000 0.0000 0.0000 0.1900 -22.7865 3.1085 0.0000 -24.8510 0.0000 -1.0440 -102.0415 -120.5924 2.0376 11.9674 10.2353 -3.5721 0.0000 -2.1173 0.0000 -14.6033 -18.6779 0.2579 2.3707 2.7696 -0.6152 -0.7083 -55.2356 -49.5408 -5.6948 0.0000 0.0000 -472.9146 C01373275 0 35 -10.6600 -146.0000 61.1021 59.7400 1.3621 115.8757 114.5065 1.3692 17.1884 130.9923 59.7396 77.7166 0.4531 -6.9170 364.8984 114.5065 277.8152 -27.4233 10.0000 76.7500 767.4000 10.4000 76.7500 737.8900 0.0000 0.0000 29.5100 0.0000 0.0000 0.0000 36.0900 36.0900 50.5700 -252.8400 10.3900 4.0900 20.4000 20.4000 -34.8800 0.0000 0.0000 299.2500 2.1900 10.3900 4.0900 10.8400 10.8400 0.0900 37.4900 0.0000 -40.8000 51.9300 51.9300 -55.8000 0.1300 0.0000 0.0000 0.0000 2.1300 -19.3298 3.4141 12.0688 -32.7784 0.0000 -2.0344 -84.3280 -127.2580 5.5481 18.9947 18.9950 -0.2855 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