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 C00036753 0 24 -60.6300 -134.0000 86.3552 106.7433 -20.3881 136.0196 156.5128 -20.4932 111.2043 88.6097 106.7317 -85.7175 71.4297 -3.8342 180.4334 156.5128 37.2656 -13.3449 35.4600 196.0200 552.7700 38.6200 178.8700 463.1600 19.1300 17.1500 89.6100 0.0000 0.0000 0.0000 6.2000 6.2000 27.6500 -138.2600 7.7000 13.7500 7.8000 7.8000 -29.2400 0.5000 1.0000 170.4400 1.5100 7.7000 13.7500 -16.1900 -16.1900 10.0800 20.0800 0.0000 -53.8800 27.1600 27.1600 -37.2100 2.0000 0.0000 2.0000 25.4400 1.3000 -11.8966 3.7613 6.7230 -17.5332 -3.9624 -0.8852 -20.2348 -44.9395 3.9589 12.3098 8.7292 -0.0115 -0.2816 0.0000 0.0000 -1.7850 -6.9605 0.5012 2.4385 2.3621 -0.0020 -0.1243 -46.0424 -40.4899 -5.5525 0.0000 0.0000 -330.4742 C00051307 0 15 -34.6800 -66.0000 -26.3471 -16.4879 -9.8592 -22.9867 -13.0690 -9.9177 12.0517 -25.3429 -16.4901 -49.3467 43.5352 -3.0413 31.1018 -13.0690 54.0495 -9.8788 35.7600 146.1700 408.7300 40.7700 140.5500 344.7100 8.7700 5.6100 64.0200 0.0000 0.0000 0.0000 9.7900 9.7900 16.2400 -81.1900 3.5300 2.9200 14.0700 14.0700 -20.5200 0.9800 1.0000 49.2200 0.0000 3.5300 2.9200 16.1400 16.1400 3.7900 16.3300 0.0000 -10.1100 27.9600 27.9600 -20.4600 1.0000 0.0000 1.0000 0.0000 0.7500 -9.3256 0.6400 1.9063 -6.2604 -2.2715 -3.3400 -22.6876 -32.1378 1.7336 1.9638 9.2775 -0.8687 -0.3170 -0.7276 -1.6116 -3.5718 -4.9777 0.2195 0.3890 2.5105 -0.1496 -1.5635 -30.4184 -16.4493 -13.9691 0.0000 0.0000 -182.9599 C00056862 0 14 -46.6700 78.0000 60.8178 84.0801 -23.2623 95.0896 118.4680 -23.3784 2.4717 42.6903 84.0730 -88.7318 50.3416 -2.9924 143.0774 118.4680 35.1513 -10.5419 18.7900 64.3700 342.5800 26.5300 46.5600 175.5000 10.6600 17.8100 167.0800 0.0000 0.0000 0.0000 13.7800 13.7800 20.9700 -104.8700 7.1900 0.0000 11.7100 11.7100 -21.8300 0.0100 1.0000 87.9000 0.0000 10.1200 0.0000 29.3000 29.3000 9.3700 15.1500 0.0000 -0.9000 16.0100 16.0100 -11.8200 0.4000 0.0000 1.0000 3.0100 0.0000 -2.5325 0.0000 14.0724 -9.0522 -5.9238 -1.6289 -22.1745 -34.9834 3.8163 3.3855 10.9217 -1.6584 -3.6563 0.0000 0.0000 -3.4575 -5.4184 0.4831 0.6707 2.9554 -0.2856 -1.8626 -25.7319 -20.5553 -5.1766 0.0000 0.0000 -201.6546 C00100738 0 22 -30.7800 -121.0000 -25.1829 -22.2301 -2.9527 -19.6141 -16.6546 -2.9595 6.9284 -12.2793 -22.2329 -18.4769 32.3611 -3.9305 2.9981 -16.6546 33.3769 -13.7243 31.1100 164.0000 527.1100 35.3900 141.8900 400.9100 17.5200 22.1100 126.2000 0.0000 0.0000 0.0000 20.3800 20.3800 25.7400 -128.6900 3.2300 2.1200 14.2600 14.2600 -19.6200 0.4800 0.2300 150.5200 2.5200 3.2300 2.1200 34.0600 34.0600 0.4200 27.4900 0.0000 -4.1600 37.3900 37.3900 -37.3400 0.5600 0.0000 0.2300 0.0000 1.5000 -13.0415 2.6670 2.9520 -16.9396 0.0000 -1.7209 -39.4113 -55.3843 2.1148 6.5513 9.1661 -1.5176 -0.3416 0.0000 0.0000 -5.1458 -8.5782 0.2677 1.2978 2.4803 -0.2614 -0.3520 -41.2882 -36.6379 -3.2356 0.0000 -1.4147 -304.8856 C00120906 0 10 -43.8700 -17.0000 -15.5666 1.7989 -17.3655 -7.2278 10.1468 -17.3746 0.2591 -18.8643 1.7991 -70.4965 52.5610 -2.7279 55.2994 10.1468 54.4267 -9.2741 19.5400 58.7000 300.4000 19.5400 58.7000 300.4000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13.8500 13.8500 19.6100 -98.0500 5.7600 0.0000 17.9300 17.9300 -23.6800 0.0000 2.0000 52.7600 0.0000 5.7600 0.0000 28.8500 28.8500 4.8200 17.0100 0.0000 0.6400 33.6500 33.6500 -21.6800 0.0000 0.0000 2.0000 0.0000 0.0000 -8.5055 0.0000 5.8758 -7.9472 -5.5658 -0.8683 -18.9685 -32.4539 2.4245 1.5919 10.7471 -0.0007 -0.0260 0.0000 -1.2514 -2.6107 -5.0266 0.3069 0.3153 2.9081 -0.0001 -1.1144 -37.3942 -17.4333 -17.3534 0.0000 -2.6075 -176.7581 C00124803 0 12 -49.7400 -88.0000 -29.9027 -10.4955 -19.4072 -24.4811 -4.9361 -19.5450 1.0474 -40.5304 -10.4966 -73.4554 46.5117 -3.0902 24.1850 -4.9361 39.3100 -10.1889 25.6700 95.1500 370.6700 32.6000 77.7000 238.3900 13.1900 17.4500 132.2900 0.0000 0.0000 0.0000 10.4700 10.4700 15.1400 -75.6900 4.4800 0.1900 10.7700 10.7700 -15.4300 0.0000 1.0000 64.6400 1.4200 4.4800 0.1900 47.2000 47.2000 20.3600 20.6900 0.0000 -1.6100 31.0300 31.0300 -19.4000 0.0000 0.0000 2.0000 0.0000 0.1900 -8.7009 0.9067 4.1530 -8.4183 -4.7696 -0.5727 -16.0671 -33.3645 2.3958 6.0486 9.2909 -0.0086 -0.0032 0.0000 -0.4261 -1.7767 -5.1677 0.3033 1.1982 2.5141 -0.0015 -0.6231 -30.4307 -18.6354 -9.1379 0.0000 -2.6574 -203.9967 C00124865 0 19 -22.7900 -76.0000 54.8872 56.7632 -1.8760 91.2375 93.1251 -1.8876 18.5062 78.5726 56.7510 -14.5066 39.9143 -3.5861 96.5269 93.1251 15.6243 -12.2225 37.4500 188.5000 503.3100 39.8900 170.3100 426.9100 23.9400 18.1900 76.0000 0.0000 0.0000 0.4000 17.8700 17.8700 23.8100 -119.0400 2.7500 3.1900 7.3300 7.3300 -13.2700 0.0000 0.0000 88.4200 1.0000 2.7500 3.1900 -9.7100 -9.7100 0.0300 17.6400 0.0000 -34.0100 24.7800 24.7800 -27.7300 0.0000 0.0000 0.0000 0.0000 1.4800 -7.0516 1.1815 3.5472 -11.7804 0.0000 0.0000 -17.7731 -36.7689 1.9709 5.8184 11.5522 -0.1847 -0.1611 0.0000 0.0000 -1.3492 -5.6949 0.2495 1.1526 3.1260 -0.0318 -0.1505 -29.5452 -31.3695 1.8243 0.0000 0.0000 -267.0737 C00157499 0 13 -45.9000 -96.0000 -25.9835 -9.8812 -16.1023 -20.9650 -4.7897 -16.1753 0.6901 -18.1469 -9.8818 -62.9843 57.8091 -3.0898 50.9598 -4.7897 66.2742 -10.5248 24.5200 92.7800 378.4300 24.5200 92.7800 378.4300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16.9100 16.9100 21.5200 -107.6100 3.4900 1.1200 23.1300 23.1300 -27.7400 0.0000 1.9700 88.7000 0.0000 3.4900 1.1200 33.6200 33.6200 2.2600 23.3800 0.0000 -0.7900 41.6800 41.6800 -29.5900 0.1500 0.6800 1.9700 0.0000 1.1200 -10.4803 0.0000 4.4267 -10.7323 -4.0898 -0.0848 -24.0197 -36.3261 2.6359 2.9027 8.0183 0.0000 -0.0483 0.0000 -1.2021 -3.9908 -5.6264 0.3337 0.5750 2.1697 0.0000 -1.4428 -45.7769 -23.3053 -19.4939 0.0000 -2.9777 -210.8274 C00160673 0 9 -51.5000 -9.0000 -22.8186 4.5742 -27.3928 -11.7324 15.7665 -27.4988 2.7283 -43.2748 4.5738 -108.7185 63.6558 -2.7859 43.9070 15.7665 36.8278 -8.6873 15.7600 47.8200 303.4000 21.1300 47.8200 226.3600 0.0000 0.0000 77.0300 0.0000 0.0000 0.0000 4.5200 4.5200 13.1200 -65.6000 7.8500 0.7500 9.3800 9.3800 -17.9800 0.0000 1.0000 77.0500 1.0000 7.8500 0.7500 29.6600 29.6600 11.1400 14.7800 0.0000 -1.8000 25.6100 25.6100 -13.3100 0.6000 0.0000 2.0000 0.0000 0.7500 -7.1501 0.0000 8.6892 -7.9730 -6.0134 -1.8529 -16.5530 -28.0021 2.6490 4.6071 4.2461 -0.0063 -0.0467 0.0000 0.0000 -1.9894 -4.3371 0.3353 0.9126 1.1490 -0.0011 -0.0481 -25.1037 -18.7403 -6.3634 0.0000 0.0000 -149.9485 C00166119 0 13 -27.4900 -78.0000 -0.9323 3.3853 -4.3176 7.1298 11.4873 -4.3574 1.9573 20.0672 3.3852 -30.9080 50.4824 -2.8924 69.2350 11.4873 67.2336 -9.4858 30.9300 115.6800 373.9700 31.7400 115.6800 364.4500 0.0000 0.0000 9.5100 0.0000 0.0000 0.0000 11.5900 11.5900 19.3300 -96.6300 7.3600 0.3800 12.4300 12.4300 -20.1700 0.0000 0.9900 74.7100 0.0000 7.3600 0.3800 20.9800 20.9800 2.2900 15.1600 0.0000 -2.1600 19.2200 19.2200 -11.0600 0.0000 1.0000 0.9900 0.0000 0.3800 -3.7024 0.0000 7.1841 -9.1885 -1.6981 0.0000 -16.5431 -29.5342 2.3175 4.3997 10.5995 -0.9535 -0.6508 0.0000 -2.7212 -2.4840 -4.5744 0.2934 0.8715 2.8682 -0.1642 -1.7785 -23.5351 -19.3046 -4.2305 0.0000 0.0000 -181.8939 C00195104 0 16 -42.7500 55.0000 60.3594 79.7116 -19.3522 126.4485 145.9198 -19.4713 6.7923 64.2168 79.7373 -81.0844 68.8518 -3.2879 179.9009 145.9198 44.6935 -10.7124 37.2900 170.6900 457.7600 46.1500 170.6900 369.8600 0.0000 0.0000 87.9000 0.0000 0.0000 0.0000 8.4400 8.4400 16.6400 -83.2200 7.8300 0.3800 14.0500 14.0500 -22.2600 0.9500 1.1600 87.2500 1.4100 7.8300 0.3800 19.1900 19.1900 4.2100 14.5900 0.0000 -5.0800 29.0900 29.0900 -9.9100 2.0000 0.0000 2.3200 0.0000 0.3800 -1.9658 1.3251 8.0862 -8.8396 -2.4107 -0.1269 -16.6361 -24.7708 2.4641 3.0758 7.6719 -2.2859 -2.7913 0.0000 0.0000 -1.8845 -3.8366 0.3119 0.6093 2.0760 -0.3937 -0.6514 -24.6722 -23.5276 -1.1446 0.0000 0.0000 -179.3036 C00261616 0 23 -32.0100 -131.0000 -8.5165 -7.8916 -0.6250 -0.2193 0.3922 -0.6115 11.7902 25.8084 -7.8945 -14.0671 52.1680 -4.3980 44.7972 0.3922 60.2247 -15.8198 32.3100 192.4600 595.6400 31.3400 160.9400 513.4700 38.3600 31.5200 82.1700 0.0000 0.0000 0.0000 18.9300 18.9300 22.6700 -113.3500 3.1800 0.5600 16.2100 16.2100 -19.9500 0.0000 0.0000 151.7100 1.2800 3.1800 0.5600 12.8500 12.8500 0.1700 30.0000 0.0000 -28.5600 39.1000 39.1000 -40.2200 0.0000 0.0000 0.0000 0.0000 0.5600 -9.2712 3.5132 3.5696 -16.3541 0.0000 0.0000 -35.4451 -61.0950 2.4488 13.8530 9.3481 0.0000 0.0000 0.0000 0.0000 -3.8790 -9.4627 0.3100 2.7442 2.5295 0.0000 0.0000 -40.9356 -41.2727 0.3370 0.0000 0.0000 -357.0669 C00337087 0 10 -26.8600 -77.0000 -6.2000 -3.5261 -2.6739 1.6844 4.3642 -2.6798 0.1788 17.8214 -3.5261 -22.1085 46.2051 -2.7491 57.9919 4.3642 62.5952 -8.9674 17.1400 52.4900 306.1500 16.0100 47.3900 296.0900 50.7100 5.1000 10.0500 0.0000 0.0000 0.0000 16.1300 16.1300 19.5900 -97.9700 3.4700 0.0000 3.7500 3.7500 -7.2200 0.0500 0.0000 13.3800 0.0000 3.4700 0.0000 26.6900 26.6900 0.0000 19.4100 0.0000 -0.0000 18.2500 18.2500 -16.7900 0.3800 0.1000 0.0000 0.0000 0.0000 -5.8264 0.0000 3.4175 -9.2439 0.0000 0.0000 -16.9532 -33.0697 2.2081 5.1749 8.7391 0.0000 -0.0056 0.0000 0.0000 -1.5772 -5.1220 0.2795 1.0251 2.3648 0.0000 -0.1246 -19.9051 -15.7569 -1.1269 0.0000 -3.0214 -187.6458 C00350274 0 19 -30.5500 -107.0000 -17.3206 -14.8297 -2.4909 -7.5455 -5.0558 -2.4897 9.3288 10.7606 -14.8326 -16.2460 45.6013 -3.7622 -0.0627 -5.0558 18.1252 -13.1320 33.4900 172.4500 514.9900 38.9800 166.6300 427.5200 6.6700 5.8200 87.2700 0.0000 0.0000 0.2000 20.1100 20.1100 26.5700 -132.8300 5.2500 1.2100 7.2800 7.2800 -13.7400 0.0000 0.0000 98.2800 1.2600 5.2500 1.2100 23.1400 23.1400 0.0000 24.4000 0.0000 -10.4100 32.5200 32.5200 -36.7000 0.0000 0.0000 0.0000 1.7600 1.2100 -6.4902 1.6498 4.6060 -12.7460 0.0000 0.0000 -27.6819 -46.5756 2.0535 10.3021 7.4794 -0.6561 -0.2851 0.0000 0.0000 -3.0990 -7.2139 0.2600 2.0408 2.0239 -0.1130 -0.0967 -37.0140 -39.0797 2.0657 0.0000 0.0000 -288.8182 C00392567 0 10 -41.6700 -70.0000 -34.3083 -11.8527 -22.4556 -30.2338 -7.6638 -22.5699 2.2525 -44.9514 -11.8536 -93.6361 63.3701 -2.8317 19.7590 -7.6638 36.3062 -8.8834 21.8500 69.9400 320.1500 33.1800 69.9400 210.8100 0.0000 0.0000 109.3400 0.0000 0.0000 0.0000 7.2000 7.2000 14.2400 -71.1900 7.0400 0.0000 9.2800 9.2800 -16.3200 0.0300 1.0000 74.5500 1.5700 7.0400 0.0000 33.7800 33.7800 13.0900 16.1800 0.0000 -1.5600 21.9700 21.9700 -6.7000 1.0900 0.0000 2.0000 0.0000 0.0000 -5.0908 0.0000 8.1226 -7.6244 -4.5438 -1.0453 -16.2152 -27.5113 2.2278 2.5146 7.6663 -0.9243 -0.1883 0.0000 0.0000 -1.8912 -4.2611 0.2820 0.4981 2.0745 -0.1592 -0.3256 -16.4048 -16.4486 0.0438 0.0000 0.0000 -141.8428 C00403451 0 13 -25.6900 -91.0000 -2.4510 -0.1205 -2.3304 6.9904 9.3375 -2.3471 5.9806 18.7838 -0.1205 -21.7909 43.8242 -3.1291 47.3952 9.3375 48.2515 -10.1937 21.8900 82.7100 377.8200 20.4500 71.8700 351.3700 41.0000 10.8400 26.4500 0.0000 0.0000 0.0000 16.0900 16.0900 22.6800 -113.4200 6.6000 0.0000 12.4900 12.4900 -19.0900 0.0000 0.0000 138.2000 1.0000 6.6000 0.0000 21.3800 21.3800 0.4500 21.6300 0.0000 -8.8100 26.9600 26.9600 -24.9000 0.0000 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