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 C00037460 0 24 -32.2700 -116.0000 -14.8432 -12.2068 -2.6363 -9.9805 -7.3308 -2.6497 4.9716 -1.4076 -12.2181 -18.7405 34.2207 -4.6697 5.0381 -7.3308 30.1217 -17.7529 22.8500 132.0200 577.7800 23.8500 76.6200 321.2800 21.6000 55.4000 256.5000 0.0000 0.0000 0.0000 19.9100 19.9100 22.1200 -110.6100 0.0400 2.1800 10.6500 10.6500 -16.9500 0.0000 0.0000 98.0600 0.0000 4.1300 2.1800 26.8700 26.8700 0.0800 23.2700 0.0000 -5.2100 13.1800 13.1800 -18.5100 0.0000 0.0000 0.0000 3.0800 1.1300 0.7596 4.4774 7.1809 -10.8988 0.0000 0.0000 -18.5455 -54.3858 2.7196 28.0246 6.7928 -1.2519 0.0000 -0.4448 0.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 340282346638528859811704183484516925440.0000 5.5515 1.8381 -0.2156 -0.2899 340282346638528859811704183484516925440.0000 -20.2647 340282346638528859811704183484516925440.0000 0.0000 0.0000 340282346638528859811704183484516925440.0000 C00155396 0 23 -33.5200 -72.0000 -29.2624 -26.0658 -3.1965 -27.2111 -23.9644 -3.2467 22.7721 -8.4453 -26.0614 -17.2412 39.7510 -4.8937 -27.2213 -23.9644 14.4741 -17.7310 24.0600 138.4100 575.2200 26.7100 129.3600 484.3600 9.9100 8.8500 89.2600 12.5000 0.2000 1.6100 7.4700 7.4700 14.3000 -71.4800 0.6100 6.2200 12.7600 12.7600 -19.5900 0.7600 0.0000 98.8200 0.0000 0.6100 6.2200 18.9700 18.9700 3.0600 19.9800 0.0000 -11.5500 16.3300 16.3300 -24.1700 0.8800 0.0000 0.0000 4.8200 2.8300 -10.7761 0.9688 1.7326 -10.7794 0.0000 -2.6981 -23.0337 -44.7749 1.8744 15.2070 5.8891 -0.7381 -0.4121 -0.0792 0.0000 -2.6041 -6.9350 0.2373 3.0124 1.5936 -0.1271 -0.3853 -22.9016 -22.5388 -0.3628 0.0000 0.0000 -298.5626 C00470468 0 19 -33.1600 -83.0000 -22.4245 -18.4635 -3.9610 -15.2555 -11.2848 -3.9707 9.3277 -3.2977 -18.4692 -23.4325 43.2441 -4.6402 -9.3605 -11.2848 18.7399 -16.8156 16.4100 82.9900 505.7100 21.0200 72.0700 342.9200 6.7800 10.9200 160.9700 0.0000 0.0000 1.8100 13.6000 13.6000 18.4400 -92.1900 1.5100 3.3300 12.6200 12.6200 -17.4600 0.9300 0.0000 101.4300 1.1700 1.5100 3.3300 35.4800 35.4800 4.6400 25.4000 0.0000 -4.0900 27.8600 27.8600 -28.9400 0.9300 0.0000 0.0000 0.0000 1.9300 -12.0604 2.0268 1.0895 -11.2938 0.0000 -3.8830 -31.1283 -56.5314 1.5134 16.4352 8.7033 -0.3917 -0.8571 0.0000 0.0000 -3.4897 -8.7559 0.1916 3.2557 2.3551 -0.0675 -0.4687 -31.0246 -25.2765 -5.7481 0.0000 0.0000 -328.6776 C00561461 0 23 -33.0100 -67.0000 -13.7009 -11.9854 -1.7154 -3.7712 -2.0510 -1.7202 4.4329 1.9260 -12.0003 -17.5845 36.4614 -4.9506 2.4121 -2.0510 22.6984 -18.2352 24.9800 152.8500 612.0200 29.3800 149.1800 507.7800 3.5300 3.6800 104.2300 0.0000 0.0000 0.0000 13.2200 13.2200 16.1200 -80.6200 1.2100 1.7000 14.2900 14.2900 -17.1900 0.0000 0.0000 124.4800 1.1100 1.2100 1.7000 21.2200 21.2200 0.0000 21.2900 0.0000 -8.0500 28.2100 28.2100 -30.0800 0.0000 0.0000 0.0000 0.0000 0.9400 -10.5358 1.6499 1.1056 -13.2913 0.0000 0.0000 -28.9122 -52.5382 1.4581 17.7962 4.3717 0.0000 0.0000 0.0000 0.0000 -3.2445 -8.1374 0.1846 3.5253 1.1830 0.0000 0.0000 -26.9928 -27.8614 0.8686 0.0000 0.0000 -319.1129 C00612762 0 24 -37.7900 -128.0000 -33.0193 -31.5966 -1.4227 -26.3935 -24.9701 -1.4235 22.1725 -16.7769 -31.6062 -10.5009 30.3071 -4.9768 -19.1719 -24.9701 24.0117 -18.2135 20.8600 127.4900 611.1900 22.0600 124.7100 565.2200 6.0500 2.7800 45.9700 0.0000 0.0000 0.0000 22.2000 22.2000 25.6500 -128.2700 1.7800 1.6600 18.1300 18.1300 -21.5800 0.1900 0.0000 159.0100 1.2300 1.7800 1.6600 23.4200 23.4200 0.0000 33.7000 0.0000 -22.9200 45.2800 45.2800 -46.5400 0.2000 0.0000 0.0000 1.2300 0.3100 -14.2390 1.6391 1.4248 -17.3029 0.0000 0.0000 -53.4873 -81.0945 2.3309 18.6272 6.8087 -0.0935 -0.0661 0.0000 0.0000 -6.9277 -12.5603 0.2951 3.6899 1.8424 -0.0161 -0.1787 -45.4483 -40.0122 -5.4361 0.0000 0.0000 -420.7141 C00639545 0 26 -41.4600 -78.0000 -40.9945 -36.8373 -4.1572 -39.2441 -35.0888 -4.1553 38.2186 -24.8998 -36.8394 -36.9633 54.2090 -5.3061 -27.5860 -35.0888 27.3554 -19.8527 25.4000 168.0400 661.6900 27.1800 145.7700 536.2600 17.7500 22.2700 125.4200 0.0000 0.0000 0.0000 11.0600 11.0600 16.5600 -82.7900 0.6900 4.8200 12.6800 12.6800 -18.1900 0.3900 0.0000 126.1100 1.3100 0.6900 4.8200 12.0000 12.0000 0.3400 26.9900 0.0000 -25.4400 22.5600 22.5600 -33.9100 0.4200 0.0000 0.0000 9.2900 1.6600 -12.5438 1.6258 0.5581 -13.4676 0.0000 -1.2601 -34.3198 -59.0844 1.1104 20.4626 8.2195 -3.9758 -0.6004 -0.4518 0.0000 -3.7558 -9.1513 0.1406 4.0535 2.2242 -0.6848 -0.3380 -32.0331 -27.1902 -4.8429 0.0000 0.0000 -357.4789 C00668409 0 24 -38.1900 -102.0000 -37.0939 -35.5566 -1.5373 -33.9703 -32.4549 -1.5154 45.7902 -18.4278 -35.5478 -12.9606 35.0605 -4.9800 -22.6943 -32.4549 27.5883 -17.8276 18.5800 106.4300 572.9600 13.3900 62.1400 464.1200 40.6900 44.2900 108.8400 0.0000 0.0000 0.0000 14.1900 14.1900 20.6800 -103.4200 1.2200 5.2700 8.8500 8.8500 -15.3400 0.1600 0.0000 111.3400 1.4400 1.2200 5.2700 15.3600 15.3600 0.0000 32.0200 0.0000 -28.6700 36.7700 36.7700 -39.6500 0.1700 0.0000 0.0000 0.0000 1.6900 -10.6296 1.8167 1.3436 -13.7900 0.0000 0.0000 -46.5193 -71.0314 1.5743 18.4647 6.4534 -1.9192 -0.0035 -0.0575 0.0000 -5.9389 -11.0017 0.1993 3.6577 1.7463 -0.3306 -0.2099 -45.7556 -31.7902 -4.8594 0.0000 -9.1060 -372.5631 C00696583 0 25 -36.3500 -107.0000 -33.6584 -32.0848 -1.5736 -29.2260 -27.6452 -1.5808 14.6437 -19.7255 -32.0796 -14.0410 31.5376 -5.1426 -16.6505 -27.6452 30.4384 -19.4437 12.0900 68.5000 566.3800 15.3800 66.6300 433.0900 1.4000 1.8700 133.2800 0.0000 0.0000 0.0000 18.2900 18.2900 21.8700 -109.3400 0.2800 3.3000 15.0900 15.0900 -19.6500 0.0000 0.0000 142.9800 1.0000 1.2600 3.3000 26.6700 26.6700 0.0000 28.9300 0.0000 -13.1100 33.9000 33.9000 -40.1800 0.0000 0.0000 0.0000 4.9100 0.6800 -13.5130 0.0000 2.0028 -15.5158 0.0000 0.0000 -53.4329 -79.8615 1.5639 22.0748 2.7900 0.0000 0.0000 0.0000 0.0000 -7.0436 -12.3693 0.1980 4.3729 0.7550 0.0000 0.0000 -37.2492 -34.5140 0.8176 0.0000 -3.5528 -394.8193 C00718128 0 40 -73.4100 -91.0000 -30.2800 -17.5958 -12.6842 -17.5344 -4.8282 -12.7061 41.0899 8.6627 -17.6095 -230.9834 264.5098 -7.2541 -19.7926 -4.8282 12.9559 -27.9202 17.8400 152.0700 852.4400 21.1200 149.4600 707.5300 1.8000 2.6100 144.9000 0.0000 0.0000 0.0000 15.6400 15.6400 24.3400 -121.7100 6.1000 2.6000 10.4000 10.4000 -19.1000 0.0400 0.0000 165.7400 2.3100 6.1000 2.6000 -4.7200 -4.7200 1.2600 36.5900 0.0000 -56.2900 29.9400 29.9400 -34.7800 0.1200 0.0000 0.0000 0.0000 2.6000 -6.0726 5.9055 5.6271 -17.6051 0.0000 0.0000 -48.1664 -86.3361 3.7774 27.4283 10.5670 -3.0527 -0.5503 0.0000 0.0000 -5.8333 -13.3722 0.4782 5.4333 2.8594 -0.5258 -0.7063 -37.1845 -34.3685 -2.8160 0.0000 0.0000 -530.9215 C00822767 0 31 -38.7100 94.0000 20.8559 25.3083 -4.4524 50.1167 54.5673 -4.4506 48.3309 41.6882 25.3266 -37.1988 59.3477 -5.7872 60.9648 54.5673 28.3706 -21.9732 14.5500 99.3600 682.9200 16.3200 94.1000 576.7400 4.9600 5.2600 106.1800 0.0000 0.0000 0.0000 5.7000 5.7000 21.5900 -107.9500 10.5800 5.3100 11.9000 11.9000 -27.7900 0.7700 0.0000 196.1300 1.2500 10.5800 5.3100 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