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 C00080096 0 23 -45.9300 -127.0000 -19.9512 -18.5450 -1.4062 -12.8029 -11.3771 -1.4257 37.7979 19.0782 -18.5504 135.6244 -93.4390 -4.5568 14.7135 -11.3771 42.3510 -16.2604 22.2900 123.6600 554.8900 25.6500 123.6600 482.1300 0.0000 0.0000 72.7700 0.0000 0.0000 0.0000 32.6000 32.6000 41.4800 -207.4200 2.0700 6.8100 13.8900 13.8900 -22.7700 0.5800 0.0000 168.8700 1.7100 2.0700 6.8100 14.6800 14.6800 2.2100 30.1900 0.0000 -29.0400 40.0700 40.0700 -43.1500 1.4500 0.0000 0.0000 0.6700 3.3800 -17.0365 3.0168 1.8300 -20.1690 0.0000 -1.7142 -55.7395 -71.8906 3.0861 3.3080 11.0616 -0.8842 -0.4204 0.0000 0.0000 -7.6376 -11.1348 0.3907 0.6553 2.9932 -0.1523 -0.3897 -50.2192 -34.5511 -9.9846 0.0000 -5.6835 -337.6537 C00081060 0 17 -32.2100 -93.0000 -17.6578 -15.4255 -2.2323 -11.4470 -9.1605 -2.2865 8.5816 5.9836 -15.4269 128.5913 -103.4043 -3.7765 2.9669 -9.1605 26.0328 -13.9054 12.8300 50.6100 394.3800 2.4600 2.7000 109.5600 16.8200 47.9200 284.8200 0.0000 0.0000 0.0000 32.4100 32.4100 33.4400 -167.1900 0.2700 0.7500 18.9700 18.9700 -21.1800 1.0000 0.0000 127.5100 1.0000 1.4500 0.7500 32.7400 32.7400 6.8300 19.7200 0.0000 -1.2100 45.5300 45.5300 -41.0300 2.0000 0.0000 0.0000 0.0000 0.7500 -9.6612 2.2529 3.2220 -12.8349 0.0000 -2.3012 -56.6959 -63.2055 1.7094 0.4504 4.3499 0.0000 0.0000 0.0000 0.0000 -8.3069 -9.7896 0.2164 0.0892 1.1771 0.0000 0.0000 -45.9334 -39.7165 -6.2169 0.0000 0.0000 -248.4565 C00105954 0 17 -24.7700 -90.0000 -26.6877 -24.8548 -1.8329 -23.0954 -21.2606 -1.8348 8.3936 -15.2857 -24.8551 -14.6760 28.2786 -4.0332 -27.8002 -21.2606 7.6701 -14.2098 13.8600 58.9700 425.5400 15.1200 45.2500 299.2900 10.8600 13.7200 126.2500 0.0000 0.0000 0.0000 32.7400 32.7400 36.1000 -180.4900 0.5200 2.8400 17.0400 17.0400 -20.4000 0.0000 0.0000 127.5000 0.0000 0.5200 2.8400 33.5200 33.5200 0.0000 23.8700 0.0000 0.6900 42.6500 42.6500 -41.2000 0.0000 0.4800 0.0000 0.0000 0.0000 -14.7337 0.0000 1.0466 -15.7803 0.0000 0.0000 -61.3383 -71.4736 1.6497 1.2186 7.3246 -0.0577 0.0000 0.0000 0.0000 -8.6799 -11.0702 0.2088 0.2414 1.9820 -0.0099 -0.0320 -38.8592 -36.5942 -2.2651 0.0000 0.0000 -293.8076 C00132586 0 23 -38.4900 -94.0000 -33.7060 -33.1448 -0.5612 -32.2556 -31.6827 -0.5729 31.1463 -4.3280 -33.1435 133.4419 -99.9529 -4.6735 -13.8643 -31.6827 34.5831 -16.7647 20.6500 112.9400 546.8300 26.3900 103.5100 392.2200 6.1000 9.4300 154.6100 0.0000 0.0000 0.0000 24.1800 24.1800 32.0400 -160.2100 0.0900 7.7700 9.3000 9.3000 -17.9000 0.6500 0.0000 133.6800 2.1000 0.8300 7.7700 27.2000 27.2000 10.0000 23.8000 0.0000 -15.5200 27.0200 27.0200 -36.2400 1.3700 0.0000 0.0000 9.9400 1.6900 -8.3499 5.6374 1.9930 -13.7127 0.0000 -2.2676 -58.7574 -75.4536 1.2981 4.1774 11.2208 0.0000 0.0000 0.0000 0.0000 -7.6684 -11.6866 0.1643 0.8275 3.0363 0.0000 -0.0099 -36.5425 -29.2551 -7.2873 0.0000 0.0000 -344.2155 C00139512 0 20 -32.4500 -123.0000 173.6187 172.3232 1.2955 464.4060 463.1138 1.2923 1.3387 209.3132 172.3842 142.2219 -100.6931 -4.5997 484.0036 463.1138 37.0653 -16.1754 13.0500 67.2500 515.2000 15.4000 67.2500 436.8000 0.0000 0.0000 78.3900 0.0000 0.0000 0.0000 35.4300 35.4300 42.5800 -212.9200 4.1500 3.0000 27.4700 27.4700 -34.6200 0.0000 0.0000 249.0800 0.0000 4.1500 3.0000 27.5200 27.5200 0.0900 27.0900 0.0000 -9.8200 52.6200 52.6200 -58.6200 0.0000 0.0000 0.0000 0.0000 3.0000 -22.2275 0.1829 2.8834 -25.2938 0.0000 0.0000 -82.9339 -92.9494 2.1120 1.9818 7.2669 -1.1889 -0.1563 0.0000 0.0000 -12.5031 -14.3965 0.2674 0.3926 1.9664 -0.2048 -0.5282 -56.2675 -57.4091 1.1416 0.0000 0.0000 -362.5359 C00223863 0 20 -40.4900 -72.0000 72.2156 73.8872 -1.6716 102.9157 104.6099 -1.6942 13.5059 107.4234 73.8871 130.3103 -92.2957 -4.4783 118.5204 104.6099 30.0798 -16.1693 11.6700 57.7400 494.9000 13.8700 57.7400 416.3600 0.0000 0.0000 76.1300 0.0000 0.0000 2.4100 36.4000 36.4000 42.8100 -214.0700 2.0800 4.3400 25.2900 25.2900 -31.7000 0.9700 0.0000 196.5000 0.0000 2.0800 4.3400 36.1300 36.1300 4.2600 28.6300 0.0000 -7.5000 47.9600 47.9600 -49.5500 1.0000 0.0000 0.0000 1.1700 1.7100 -19.6980 1.5876 1.9452 -19.8908 0.0000 -3.3400 -69.8517 -87.2303 2.6416 1.5864 13.1505 0.0000 0.0000 0.0000 0.0000 -9.3166 -13.5107 0.3344 0.3143 3.5585 0.0000 -0.0131 -54.6086 -42.4584 -5.9830 0.0000 -6.1672 -372.8087 C00260272 0 21 -37.3400 -155.0000 27.5194 28.5288 -1.0094 66.5977 67.6300 -1.0323 42.0765 65.6356 28.5319 130.0051 -88.1489 -4.7524 77.7578 67.6300 26.9176 -16.7898 8.5100 44.7200 525.8000 9.3500 44.7200 478.5300 0.0000 0.0000 47.2600 0.0000 0.0000 0.0000 44.6400 44.6400 48.5500 -242.7600 2.7900 1.1200 38.1100 38.1100 -42.0200 0.2900 0.0000 329.1200 1.1500 2.7900 1.1200 -13.9500 -13.9500 1.3100 33.1900 0.0000 -60.8900 64.2800 64.2800 -61.9500 1.5300 0.0000 0.0000 0.0000 1.1200 -30.9785 0.6705 3.6737 -33.6330 0.0000 -1.6896 -81.1404 -97.1973 3.6340 3.0793 10.4622 -0.8221 -0.2966 0.0000 0.0000 -11.6769 -15.0544 0.4600 0.6100 2.8310 -0.1416 -0.3819 -67.1974 -61.2438 -5.9536 0.0000 0.0000 -377.6042 C00261261 0 19 -32.7500 -93.0000 8.8310 8.1504 0.6806 25.1878 24.5019 0.6859 27.2451 44.8407 8.1525 147.1668 -106.1926 -4.2859 56.2722 24.5019 46.6681 -14.8978 18.3400 90.2000 491.9400 22.8500 90.2000 394.7400 0.0000 0.0000 97.1900 0.0000 0.0000 0.0000 25.2900 25.2900 32.5900 -162.9300 2.1100 5.1900 15.8100 15.8100 -23.1100 0.0000 0.0000 172.5600 1.0000 2.1100 5.1900 -10.6000 -10.6000 3.6200 21.4200 0.0000 -43.6800 32.8200 32.8200 -40.5200 0.0000 0.0000 0.0000 3.2100 2.2500 -13.3857 1.1400 2.6398 -17.1655 0.0000 0.0000 -55.1734 -70.8571 1.9614 4.2892 10.4385 -0.8669 -0.1386 0.0000 0.0000 -7.4858 -10.9747 0.2483 0.8497 2.8246 -0.1493 -0.2844 -36.9990 -33.1424 -3.8566 0.0000 0.0000 -315.4586 C00306366 0 22 -33.7200 -90.0000 -34.2255 -33.4689 -0.7565 -32.6479 -31.8857 -0.7622 18.4832 -4.6098 -33.4768 4.6016 28.9282 -4.6627 -28.8767 -31.8857 19.0053 -15.9964 28.1200 166.6800 592.6800 35.5700 164.6600 462.9000 1.5800 2.0300 128.1800 0.0000 0.0000 1.6100 26.3500 26.3500 29.0700 -145.3500 0.4800 2.2400 12.6200 12.6200 -15.3400 0.0000 0.0000 115.6000 1.4300 0.4800 2.2400 18.8700 18.8700 0.2100 25.3700 0.0000 -16.2200 24.0400 24.0400 -34.3500 0.0000 0.0000 0.0000 5.8300 2.2400 -12.2443 0.0000 1.2111 -13.4553 0.0000 0.0000 -59.0220 -70.8499 1.2699 1.8484 8.7125 -0.0028 -0.0000 0.0000 0.0000 -8.1187 -10.9736 0.1608 0.3661 2.3576 -0.0005 -0.0290 -33.2571 -31.4673 -1.7899 0.0000 0.0000 -316.6364 C00397900 0 20 -36.5500 -120.0000 293.1132 291.4718 1.6414 776.5759 774.9197 1.6562 57.4058 341.3638 291.4104 153.2023 -98.9070 -4.3419 811.4498 774.9197 51.4695 -14.9394 19.5800 99.2800 507.0900 23.1200 99.2800 429.4700 0.0000 0.0000 77.6200 0.0000 0.0000 0.0000 25.2600 25.2600 36.5400 -182.6900 3.5600 7.7200 12.8900 12.8900 -24.1700 0.0000 0.0000 189.5900 1.3600 3.5600 7.7200 5.8000 5.8000 0.6900 23.7900 0.0000 -27.6000 25.9300 25.9300 -38.6400 0.0600 0.2300 0.0000 11.7000 0.9400 -13.1199 1.1294 5.0654 -19.0412 0.0000 -0.2736 -57.0157 -73.0140 2.9038 4.3234 10.7685 -1.1769 -0.8206 0.0000 0.0000 -7.8074 -11.3088 0.3676 0.8564 2.9139 -0.2027 -0.4339 -39.1649 -37.4826 -1.6822 0.0000 0.0000 -328.6087 C00457641 0 21 -29.1800 -83.0000 -11.6710 -13.3165 1.6456 -6.0914 -7.7356 1.6441 23.3459 23.9878 -13.3171 144.6443 -103.3235 -4.0160 7.8065 -7.7356 29.7398 -14.1978 25.8000 122.4200 474.4800 16.0800 64.2100 399.3400 77.4700 58.2100 75.1400 0.0000 0.0000 0.0000 17.4000 17.4000 29.8900 -149.4700 3.6000 8.8900 8.1800 8.1800 -20.6700 0.0000 0.0000 129.8300 0.0000 3.6000 8.8900 32.0900 32.0900 1.3500 24.5500 0.0000 -3.0200 14.9200 14.9200 -28.6600 0.0000 0.0000 0.0000 9.2300 2.2600 -13.1744 0.9026 2.1617 -16.2386 0.0000 0.0000 -38.4668 -50.1526 2.3109 2.8820 6.4930 0.0000 0.0000 0.0000 0.0000 -5.1475 -7.7679 0.2925 0.5709 1.7570 0.0000 0.0000 -29.9776 -28.7349 3.0879 0.0000 -4.3306 -298.1978 C00679210 0 35 -32.2200 -81.0000 -36.7151 -37.0604 0.3453 -34.9241 -35.2770 0.3529 65.6704 -21.0728 -37.0634 117.3432 -95.6987 -5.6539 -43.8400 -35.2770 11.8335 -20.3965 34.7400 275.1900 792.1800 34.0700 244.5600 717.8200 41.1900 30.6300 74.3600 0.0000 0.0000 0.0000 28.1700 28.1700 33.6200 -168.1200 2.4500 3.0100 21.5500 21.5500 -27.0100 0.0100 0.0000 220.1900 1.6600 2.4500 3.0100 4.1100 4.1100 0.4100 27.1400 0.0000 -33.6200 37.3500 37.3500 -40.7600 0.1900 0.0000 0.0000 2.4500 0.7500 -21.8846 1.1869 0.9682 -21.9989 0.0000 -2.0408 -44.3414 -57.6132 1.5438 3.7925 7.9354 0.0000 0.0000 0.0000 0.0000 -5.8294 -8.9234 0.1954 0.7513 2.1473 0.0000 0.0000 -44.3349 -34.9769 -8.6694 0.0000 -0.6886 -356.5663 C00753945 0 23 -36.0800 -129.0000 -1.2445 -3.3947 2.1502 8.7875 6.6336 2.1539 6.0525 42.2375 -3.3946 150.7805 -100.1719 -4.9766 21.5059 6.6336 32.8600 -17.9877 13.9900 78.7600 563.0900 17.4000 76.2100 438.0700 2.0700 2.5600 123.6100 0.0000 0.0000 1.4100 37.1500 37.1500 41.4500 -207.2500 2.4300 1.8700 25.7800 25.7800 -30.0800 0.0000 0.0000 232.1000 1.0000 2.4300 1.8700 42.7800 42.7800 0.1700 32.9600 0.0000 -2.7200 49.0600 49.0600 -52.8000 0.0000 0.0000 0.0000 0.0000 1.8700 -20.6262 1.0434 2.2260 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28.0100 0.0000 -1.4800 39.5300 39.5300 -40.2800 0.0000 0.0000 0.0000 0.0000 0.3700 -14.4448 0.0000 2.7875 -17.2322 0.0000 0.0000 -61.5951 -68.4845 2.3078 3.6601 0.9214 0.0000 0.0000 0.0000 0.0000 -9.3407 -10.6072 0.2922 0.7250 0.2493 0.0000 0.0000 -50.8832 -32.8169 -0.3448 0.0000 -17.7214 -336.5641 C01259821 0 21 -40.0700 -145.0000 1.6901 2.1027 -0.4126 16.4079 16.8299 -0.4220 6.4780 34.1502 2.1038 133.2849 -96.6055 -4.6330 30.7928 16.8299 31.0112 -17.0483 12.7100 65.8200 517.9500 14.1800 65.8200 464.2500 0.0000 0.0000 53.7000 0.0000 0.0000 0.0000 44.6800 44.6800 48.5200 -242.5800 1.4200 2.4200 29.0000 29.0000 -32.8300 0.3300 0.0000 224.3600 0.0000 1.4200 2.4200 55.1400 55.1400 7.1200 38.6600 0.0000 -5.1500 59.2800 59.2800 -60.2400 0.6800 0.0000 0.0000 0.0000 1.5000 -25.6899 0.8161 1.4274 -26.8087 0.0000 -1.1247 -85.3663 -91.3720 2.7133 1.0757 2.2166 0.0000 0.0000 0.0000 0.0000 -12.9958 -14.1521 0.3435 0.2131 0.5998 0.0000 0.0000 -66.4954 -57.9966 -2.4121 0.0000 -6.0867 -366.6685 C01297084 0 21 -41.8400 -102.0000 -22.9145 -22.6891 -0.2253 -16.1366 -15.8869 -0.2497 284.4287 12.1035 -22.6895 143.8189 -104.5000 -4.5260 7.3001 -15.8869 39.6500 -16.4630 19.9400 104.6200 524.6700 13.7000 61.8800 451.6200 58.5100 42.7400 73.0500 0.0000 0.0000 0.0000 36.3600 36.3600 40.8600 -204.3000 1.0600 3.4400 20.0600 20.0600 -24.5600 0.0000 0.0000 163.0400 0.0000 1.0600 3.4400 -19.5800 -19.5800 1.0700 31.1100 0.0000 -63.4200 33.6400 33.6400 -45.6900 0.0000 0.0000 0.0000 10.1700 0.9400 -18.9663 0.3657 0.9345 -20.2665 0.0000 0.0000 -55.1289 -68.4397 2.4923 4.1685 6.6499 0.0000 0.0000 0.0000 0.0000 -7.6596 -10.6003 0.3155 0.8258 1.7994 0.0000 0.0000 -50.7829 -38.0027 -4.8889 0.0000 -7.8914 -367.6545 C01595807 0 24 -33.2600 -110.0000 14.3147 16.8845 -2.5698 29.6794 32.2461 -2.5667 4.7593 39.6955 16.8829 -13.4329 41.3550 -5.1095 28.4589 32.2461 15.2890 -19.0763 18.7200 115.4500 616.6100 18.9800 77.9600 410.7800 18.0300 36.8800 204.6200 50.0000 0.6000 1.2100 30.5200 30.5200 34.5900 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