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 C00372260 0 23 -20.9100 -79.0000 -11.5475 -10.0222 -1.5253 -6.5016 -4.9680 -1.5336 23.2743 3.7908 -10.0209 -21.6370 39.5046 -4.0560 -2.2034 -4.9680 16.3974 -13.6329 40.6800 219.7900 540.2900 39.6500 183.0400 461.6200 46.7200 36.7500 78.6700 0.0000 0.0000 0.0000 20.1600 20.1600 23.9100 -119.5400 2.1000 1.6500 11.7700 11.7700 -15.5200 0.0000 0.0000 112.0100 1.2000 2.1000 1.6500 22.5500 22.5500 0.0000 21.4800 0.0000 -6.9900 28.1400 28.1400 -28.8900 0.0000 0.0000 0.0000 0.0000 0.3800 -11.0159 0.4165 0.4981 -11.9305 0.0000 0.0000 -16.8646 -24.2888 1.9981 4.1807 1.2571 0.0000 -0.0116 0.0000 0.0000 -2.3853 -3.7620 0.2529 0.8282 0.3402 0.0000 -0.0446 -27.8913 -28.1950 0.3037 0.0000 0.0000 -237.7574 C00875208 0 40 -41.1800 -82.0000 -37.4143 -31.3260 -6.0883 -35.0270 -28.8806 -6.1464 153.3517 -23.6869 -31.3217 -33.9598 47.0183 -5.4237 -33.7884 -28.8806 15.0282 -19.9361 47.2300 408.6800 865.3100 45.4800 353.8900 778.1100 62.8400 54.8000 87.2000 0.0000 0.0000 0.0000 7.5700 7.5700 21.1500 -105.7600 5.8500 7.7300 -2.0700 -2.0700 -11.5100 0.0000 0.0000 113.2000 2.8200 5.8500 7.7300 -88.9400 -88.9400 0.0000 27.0700 0.0000 -126.1500 12.0200 12.0200 -32.0500 0.0000 0.0000 0.0000 15.1500 2.4400 -7.9939 2.2124 2.6349 -12.6331 0.0000 -0.2082 1.9302 -20.6757 1.4998 13.1872 10.5076 -2.0699 -0.5188 0.0000 0.0000 1.2290 -3.2024 0.1899 2.6123 2.8433 -0.3565 -0.8576 -32.5532 -25.7229 -1.4868 0.0000 -5.3435 -352.7995 C00931532 0 40 -42.2100 -105.0000 -33.0477 -28.3081 -4.7396 -29.3776 -24.6236 -4.7540 31.9693 -16.9126 -28.3028 -35.2274 52.5647 -5.9471 -33.0075 -24.6236 14.1341 -22.5180 43.5200 401.1700 921.7700 46.9700 379.8900 808.8400 18.8500 21.2900 112.9400 0.0000 0.0000 0.0000 17.6100 17.6100 25.6200 -128.0900 6.5100 1.5000 2.2700 2.2700 -10.2800 0.0000 0.0000 99.8300 2.6900 6.5100 1.5000 -40.9600 -40.9600 0.0000 27.9700 0.0000 -79.4100 20.0200 20.0200 -26.3300 0.0000 0.0000 0.0000 3.3100 1.5000 -6.6343 3.7515 4.3712 -12.7403 0.0000 -2.0166 -4.1887 -40.1524 2.1036 21.3223 16.0238 -2.9561 -0.5300 0.0000 0.0000 1.5184 -6.2190 0.2663 4.2238 4.3360 -0.5091 -0.5795 -32.8363 -25.5209 1.9353 0.0000 -9.2507 -387.8328 C00988563 0 25 -47.1600 -136.0000 -24.3236 -15.8616 -8.4620 -15.4922 -7.0190 -8.4732 38.2859 4.1323 -15.8623 -178.8802 203.1082 -4.2333 -0.9353 -7.0190 21.4363 -15.3527 32.0700 183.8300 573.1700 38.3100 175.2200 457.4200 7.4400 8.6200 115.7500 0.0000 0.0000 0.0000 22.4200 22.4200 29.7300 -148.6500 4.4600 2.8500 9.9000 9.9000 -17.2100 0.0000 0.0000 158.7700 2.6800 4.4600 2.8500 35.8400 35.8400 0.0000 32.9200 0.0000 -9.4300 32.4200 32.4200 -35.5300 0.0000 0.0000 0.0000 0.0000 1.5500 -7.1928 4.7927 5.9959 -17.6470 0.0000 -0.3344 -31.7271 -59.7217 3.6856 13.4752 12.1634 -0.9981 -0.3315 0.0000 0.0000 -3.7760 -9.2500 0.4666 2.6693 3.2914 -0.1719 -0.7814 -35.8786 -37.5987 7.3792 0.0000 -5.6592 -364.9907 C01372000 0 36 -33.2800 -111.0000 -29.0234 -25.7907 -3.2327 -25.5492 -22.3131 -3.2361 43.1754 -19.6176 -25.7860 -20.1231 31.1487 -4.8573 -26.1079 -22.3131 13.6637 -17.4585 46.9500 356.0900 758.3800 42.8300 243.9900 569.6500 59.4000 112.1000 188.7300 0.0000 0.0000 0.0000 4.6800 4.6800 21.2700 -106.3300 5.1200 11.4700 -4.7000 -4.7000 -11.8800 0.0000 0.0000 100.8800 2.1100 5.1200 11.4700 -0.4200 -0.4200 0.0000 22.2900 0.0000 -31.0700 13.7500 13.7500 -32.4700 0.0000 0.0000 0.0000 11.2600 3.7300 -12.4346 1.8299 2.1869 -11.1919 0.0000 -5.2595 10.1209 -22.8159 2.1896 26.0293 9.5995 -1.8531 -3.0271 -0.0014 0.0000 2.3587 -3.5338 0.2772 5.1562 2.5976 -0.3192 -1.8193 -33.3444 -27.4175 -5.8639 0.0000 -0.0630 -336.7864 C01390434 0 19 -32.3200 -121.0000 -26.2463 -26.4274 0.1811 -21.9685 -22.1587 0.1902 7.6870 1.7173 -26.4299 -6.9474 39.1167 -4.0221 -8.5448 -22.1587 28.2356 -14.6216 18.7000 88.3500 472.4600 19.1500 76.6100 400.1200 16.3100 11.7400 71.9400 0.0000 0.0000 0.4000 28.7500 28.7500 32.0400 -160.1900 0.4300 2.8600 16.7600 16.7600 -20.0500 0.0000 0.0000 124.4900 0.0000 0.4300 2.8600 37.9500 37.9500 0.0000 32.9500 0.0000 -7.3600 46.3500 46.3500 -49.2100 0.0000 0.0000 0.0000 0.0000 1.4300 -16.7387 0.9707 0.3467 -18.0561 0.0000 0.0000 -28.0799 -69.9805 2.2154 28.3163 11.6473 -0.2782 -0.0002 0.0000 0.0000 -1.9032 -10.8389 0.2805 5.6093 3.1517 -0.0479 -0.0577 -50.9013 -41.9467 -0.0254 0.0000 -8.9293 -366.4839 C01391938 0 27 -36.0800 -151.0000 4.1611 4.9618 -0.8008 35.3285 36.1172 -0.7886 15.7395 23.0910 4.9626 -22.1118 45.3984 -5.1583 51.3742 36.1172 34.3363 -19.0793 27.7600 191.5300 690.0200 24.9800 136.8000 547.6800 38.4500 54.7200 142.3300 0.0000 0.0000 0.0000 34.5000 34.5000 36.6400 -183.2000 1.1000 1.0300 22.0200 22.0200 -24.1600 0.0000 0.0000 200.4800 1.8600 1.1000 1.0300 14.9200 14.9200 0.0000 25.4000 0.0000 -20.0100 51.5100 51.5100 -56.3400 0.0000 0.0000 0.0000 2.7600 1.0300 -22.5172 1.0922 1.2677 -23.4750 0.0000 -1.4021 -34.2632 -72.5567 2.1833 28.8920 7.2745 -0.0076 -0.0488 0.0000 0.0000 -3.5303 -11.2379 0.2764 5.7233 1.9684 -0.0013 -0.2592 -54.1601 -49.0881 -2.4412 0.0000 -2.6307 -429.0538 C01464738 0 34 -45.0900 -114.0000 -18.3632 -9.6349 -8.7283 -9.1848 -0.4409 -8.7439 31.4797 7.7806 -9.6409 -182.5325 204.9092 -4.9553 -11.0994 -0.4409 7.6701 -18.3287 43.9000 331.4200 754.8700 47.4600 233.5400 492.0700 37.2400 97.8800 262.8000 0.0000 0.0000 0.0000 22.0900 22.0900 30.5900 -152.9400 1.2400 7.2600 10.6300 10.6300 -19.1300 0.0000 0.0000 145.5000 1.3200 1.2400 7.2600 21.9800 21.9800 0.0000 27.4800 0.0000 -15.8100 40.2400 40.2400 -48.2400 0.0000 0.0000 0.0000 2.4000 2.8000 -14.8707 0.6661 1.0723 -16.6091 0.0000 0.0000 -13.9778 -38.9380 2.5102 10.6109 12.5701 -0.4977 -0.2333 0.0000 0.0000 -0.7317 -6.0309 0.3178 2.1019 3.4014 -0.0857 -0.4362 -41.4324 -43.9602 2.8888 0.0000 -0.3609 -382.4903 C01532563 0 28 -18.6900 -66.0000 -20.1001 -19.7692 -0.3308 -14.9628 -14.6344 -0.3283 186.7200 -10.1350 -19.7763 -5.7696 19.7126 -4.3017 -14.3919 -14.6344 15.3216 -15.0791 47.9500 310.7200 647.9500 49.8500 310.3900 622.6000 1.3000 0.3300 25.3500 0.0000 0.0000 0.0000 18.2400 18.2400 21.1900 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-4.2754 -4.8735 0.0000 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 3.5809 -0.7364 -3.0101 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 0.0000 0.0000 340282346638528859811704183484516925440.0000 C01745010 0 28 -19.8000 -73.0000 -3.7579 -3.4946 -0.2633 11.5665 11.8249 -0.2584 173.1454 6.0261 -3.5019 -6.4573 20.7993 -4.8141 13.0630 11.8249 17.9482 -16.7100 41.4400 277.5000 669.6700 39.8100 259.3600 651.5300 0.0000 0.0000 0.0000 100.0000 18.1400 18.1400 20.2700 20.2700 21.5800 -107.9100 0.0400 1.2700 21.5700 21.5700 -22.8800 0.0000 0.0000 172.1800 1.0700 0.0400 1.2700 -166.6100 -166.6100 0.0000 21.8800 0.0000 -196.7000 38.4400 38.4400 -39.1500 0.0000 0.0000 0.0000 0.3400 0.1900 -17.7297 0.0512 0.0000 -17.7809 0.0000 0.0000 -19.3362 -28.8569 1.0941 8.4029 0.0238 0.0000 0.0000 0.0000 0.0000 -2.6600 -4.4695 0.1385 1.6645 0.0064 0.0000 0.0000 -36.8507 -36.8507 0.0000 0.0000 0.0000 -272.9046 C01818009 0 32 -36.7200 -108.0000 -38.9655 -38.0951 -0.8704 -37.1243 -36.2329 -0.8914 35.0118 -27.0931 -38.0998 -9.8288 26.6824 -5.8468 -30.3640 -36.2329 27.7093 -21.8405 31.3500 243.7900 777.5400 27.5000 186.1700 677.0100 57.3300 57.6300 100.5300 0.0000 0.0000 0.0000 27.1700 27.1700 31.4600 -157.3200 0.7800 3.5100 18.7700 18.7700 -23.0600 0.0000 0.0000 186.7700 1.6700 0.7800 3.5100 15.0000 15.0000 0.0000 35.6800 0.0000 -34.0600 42.7300 42.7300 -51.6000 0.0000 0.0000 0.0000 5.1300 1.8700 -21.5612 0.0000 0.1373 -20.6436 0.0000 -1.0550 -19.1594 -59.6828 1.8480 31.4146 7.5786 -0.1429 -0.1749 0.0000 0.0000 -1.1347 -9.2440 0.2339 6.2230 2.0507 -0.0246 -0.3738 -47.3413 -42.2646 -5.0767 0.0000 0.0000 -413.6125 C01893031 0 21 -77.1700 -4.0000 4.9065 37.4246 -32.5181 51.3311 83.9386 -32.6074 30.9473 34.7928 37.4231 -437.0161 438.8896 -4.5038 57.7830 83.9386 -10.3898 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