@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL4047 @attribute molecule_id {CHEMBL100623,CHEMBL100986,CHEMBL101212,CHEMBL101302,CHEMBL101308,CHEMBL101609,CHEMBL101661,CHEMBL101666,CHEMBL101712,CHEMBL102039,CHEMBL1023,CHEMBL105805,CHEMBL105806,CHEMBL105979,CHEMBL106817,CHEMBL106837,CHEMBL106896,CHEMBL107039,CHEMBL108162,CHEMBL108402,CHEMBL109117,CHEMBL110629,CHEMBL116886,CHEMBL118268,CHEMBL118307,CHEMBL118693,CHEMBL119781,CHEMBL120210,CHEMBL139536,CHEMBL25244,CHEMBL265051,CHEMBL288436,CHEMBL289057,CHEMBL290246,CHEMBL290399,CHEMBL290761,CHEMBL291034,CHEMBL310047,CHEMBL311113,CHEMBL312233,CHEMBL312395,CHEMBL312737,CHEMBL318916,CHEMBL324960,CHEMBL328419,CHEMBL330593,CHEMBL331642,CHEMBL341704,CHEMBL38,CHEMBL39206,CHEMBL41146,CHEMBL41260,CHEMBL41422,CHEMBL41675,CHEMBL41676,CHEMBL41742,CHEMBL417520,CHEMBL41890,CHEMBL419166,CHEMBL422607,CHEMBL42314,CHEMBL43238,CHEMBL432587,CHEMBL44420,CHEMBL547,CHEMBL705,CHEMBL72988,CHEMBL75548,CHEMBL75814,CHEMBL79234,CHEMBL80236,CHEMBL80424,CHEMBL88216,CHEMBL89058,CHEMBL89331,CHEMBL89581,CHEMBL90674,CHEMBL96184,CHEMBL97910,CHEMBL98142,CHEMBL98172,CHEMBL99325} @attribute SssssC numeric @attribute Eta_betaP numeric @attribute nBM numeric @attribute Uc numeric @attribute Ui numeric @attribute ZM2MulPer numeric @attribute PCR numeric @attribute X1sol numeric @attribute nCrs numeric @attribute ATS1m numeric @attribute Eig01_EA.bo. numeric @attribute Eig02_EA.bo. numeric @attribute Eig11_EA.bo. numeric @attribute PCD numeric @attribute piID numeric @attribute piPC02 numeric @attribute piPC03 numeric @attribute piPC06 numeric @attribute SM02_EA.bo. numeric @attribute SM04_EA.bo. numeric @attribute SM05_EA.bo. numeric @attribute SM06_EA.bo. numeric @attribute SM07_EA.bo. numeric @attribute SM08_EA.bo. numeric @attribute SM09_EA.bo. numeric @attribute SM10_EA.bo. numeric @attribute SM11_AEA.ri. numeric @attribute SM11_EA.bo. numeric @attribute SM12_AEA.ri. numeric @attribute SM12_EA.bo. numeric @attribute SM13_EA.bo. numeric @attribute SM14_EA.bo. numeric @attribute SM15_EA.bo. numeric @attribute SpAD_EA.bo. numeric @attribute SpDiam_EA.bo. numeric @attribute SpMax_EA.bo. numeric @attribute ZM2Per numeric @attribute ZM2V numeric @attribute ZM2Kup numeric @attribute TPSA.Tot. numeric @attribute ATS5s numeric @attribute Psi_i_s numeric @attribute ATS7s numeric @attribute ATS6s numeric @attribute Eig12_AEA.ri. numeric @attribute Eig12_EA numeric @attribute Eig12_EA.ri. numeric @attribute SM06_AEA.dm. numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute ATS8m numeric @attribute ATS8v numeric @attribute BID numeric @attribute C.034 numeric @attribute Chi1_AEA.bo. numeric @attribute Chi1_AEA.dm. numeric @attribute Chi1_AEA.ed. numeric @attribute Chi1_AEA.ri. numeric @attribute Chi1_EA numeric @attribute Chi1_EA.ri. numeric @attribute pXC50 numeric @data {1 0.344,2 15,3 14,4 3.907,5 3.17,6 347.542,7 1.319,8 12.565,9 2,10 3.503,11 4.314,12 3.878,13 0.63,14 2.341,15 9.684,16 4.263,17 4.84,18 6.265,19 4.949,20 7.177,21 7.977,22 9.699,23 10.806,24 12.367,25 13.626,26 15.117,27 4.314,28 16.458,29 3.878,30 17.919,31 19.305,32 20.754,33 22.167,34 56.317,35 7.314,36 4.314,37 506.85,38 324,39 330.667,40 37.3,41 5.993,42 58.333,43 5.991,44 5.878,45 1.46,46 0.46,47 0.46,48 0.46,49 6.836,50 46.735,51 3.528,52 3.925,53 3.341,55 14.15,56 14.15,57 14.15,58 14.15,59 14.15,60 14.155,61 6.839} {0 CHEMBL100986,1 -0.117,2 15.5,3 14,4 3.907,5 3.17,6 376.123,7 1.321,8 12.027,9 2,10 3.478,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 548.95,38 350,39 363.333,40 74.6,41 6.026,42 64.833,43 6.098,44 5.985,45 0.957,46 -0.019,47 -0.019,48 -0.019,49 5,50 25.004,51 3.405,52 3.573,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.729,61 5} {0 CHEMBL101212,1 0.209,2 15.5,3 14,4 3.907,5 3.17,6 371.49,7 1.319,8 12.565,9 2,10 3.518,11 4.314,12 3.878,13 0.63,14 2.341,15 9.684,16 4.263,17 4.84,18 6.265,19 4.949,20 7.177,21 7.977,22 9.699,23 10.806,24 12.367,25 13.626,26 15.117,27 4.314,28 16.458,29 3.878,30 17.919,31 19.305,32 20.754,33 22.167,34 56.317,35 7.314,36 4.314,37 540.01,38 344,39 355.212,40 46.53,41 6.013,42 60.333,43 5.951,44 5.915,45 1.369,46 0.46,47 0.416,48 0.46,49 5.878,50 34.545,51 3.529,52 3.881,53 3.341,55 14.15,56 14.15,57 14.15,58 14.15,59 14.15,60 14.331,61 6.711} {0 CHEMBL101302,1 0.341,2 15,3 14,4 3.907,5 3.17,6 351.88,7 1.316,8 13.065,9 2,10 3.538,11 4.314,12 3.878,13 1.096,14 2.344,15 9.754,16 4.277,17 4.848,18 6.291,19 4.963,20 7.182,21 7.977,22 9.701,23 10.806,24 12.368,25 13.627,26 15.118,27 4.314,28 16.459,29 3.878,30 17.92,31 19.307,32 20.756,33 22.169,34 57.462,35 7.314,36 4.314,37 513.08,38 328,39 334.667,40 37.3,41 6.025,42 59.833,43 6.061,44 5.936,45 1.556,46 0.556,47 0.556,48 0.556,49 7.293,50 53.181,51 3.713,52 4.118,53 3.375,55 14.688,56 14.688,57 14.688,58 14.688,59 14.688,60 14.693,61 5} {0 CHEMBL101308,1 0.171,2 15,3 14,4 3.907,5 3.17,6 347.013,7 1.324,8 11.616,9 2,10 3.435,11 4.227,12 3.87,13 0.562,14 2.332,15 9.526,16 4.205,17 4.766,18 6.106,19 4.89,20 7.102,21 7.864,22 9.601,23 10.672,24 12.239,25 13.466,26 14.955,27 4.227,28 16.268,29 3.87,30 17.72,31 19.081,32 20.517,33 21.906,34 53.275,35 7.227,36 4.227,37 505.35,38 323,39 333.303,40 54.37,41 5.87,42 59.167,43 5.907,44 5.68,45 0.64,46 -0.366,47 -0.367,48 -0.366,49 5.268,50 27.75,51 3.357,52 3.533,53 3.267,55 13.229,56 13.229,57 13.229,58 13.229,59 13.229,60 13.177,61 6.014} {0 CHEMBL101609,1 0.204,2 15,3 14,4 3.907,5 3.17,6 367.539,7 1.321,8 12.315,9 2,10 3.519,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 536.01,38 342,39 341.529,40 37.3,41 5.941,42 58.944,43 5.75,44 5.803,45 0.874,46 -0.019,47 -0.015,48 -0.019,49 6.558,50 43.011,51 3.478,52 3.668,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.942,61 7.419} {0 CHEMBL101661,1 0.296,2 15,3 14,4 3.907,5 3.17,6 367.539,7 1.321,8 12.604,9 2,10 3.623,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 536.01,38 342,39 338.4,40 37.3,41 5.895,42 57.583,43 5.698,44 5.719,45 0.86,46 -0.019,47 -0.013,48 -0.019,49 6.642,50 44.12,51 3.586,52 3.673,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.987,61 7.349} {0 CHEMBL101666,1 0.127,2 15,3 14,4 3.907,5 3.17,6 373.961,7 1.316,8 12.937,9 2,10 3.542,11 4.326,12 3.88,13 1.148,14 2.344,15 9.754,16 4.29,17 4.864,18 6.317,19 4.977,20 7.199,21 8.005,22 9.721,23 10.833,24 12.391,25 13.655,26 15.145,27 4.326,28 16.49,29 3.88,30 17.951,31 19.341,32 20.791,33 22.207,34 58.315,35 7.326,36 4.326,37 546.45,38 348,39 358.303,40 54.37,41 6.114,42 64.167,43 6.278,44 6.052,45 1.551,46 0.549,47 0.55,48 0.549,49 6.462,50 41.757,51 3.595,52 4.012,53 3.376,55 14.696,56 14.696,57 14.696,58 14.696,59 14.696,60 14.646,61 6.657} {0 CHEMBL101712,1 0.103,2 15,3 14,4 3.907,5 3.17,6 384.594,7 1.321,8 12.604,9 2,10 3.627,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 562.61,38 358,39 358.036,40 54.37,41 5.904,42 61.583,43 5.96,44 5.778,45 0.876,46 -0.019,47 -0.013,48 -0.019,49 6.016,50 36.195,51 3.563,52 3.563,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.931,61 6.873} {0 CHEMBL102039,1 0.011,2 15,3 14,4 3.907,5 3.17,6 384.594,7 1.321,8 12.315,9 2,10 3.524,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 562.61,38 358,39 361.166,40 54.37,41 5.944,42 62.944,43 6,44 5.857,45 0.89,46 -0.019,47 -0.015,48 -0.019,49 5.932,50 35.191,51 3.453,52 3.557,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.886,61 6.771} {0 CHEMBL1023,1 0.347,2 15,3 14,4 3.907,5 3.17,6 342.415,7 1.321,8 12.027,9 2,10 3.467,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 497.43,38 318,39 324.667,40 37.3,41 5.938,42 56.833,43 5.852,44 5.794,45 0.981,46 -0.019,47 -0.019,48 -0.019,49 6.38,50 40.706,51 3.431,52 3.737,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.718,61 7.649} {0 CHEMBL105805,1 0.307,2 14,3 13,4 3.807,5 3,6 350.484,7 1.326,8 11.599,9 2,10 3.451,11 4.266,12 3.764,13 0.448,14 2.352,15 9.573,16 4.19,17 4.714,18 6.033,19 4.875,20 7.09,21 7.855,22 9.585,23 10.657,24 12.224,25 13.455,26 14.948,27 4.266,28 16.268,29 3.764,30 17.727,31 19.097,32 20.542,33 21.942,34 52.227,35 7.266,36 4.266,37 509.53,38 326,39 339.939,40 46.53,41 5.822,42 55.667,43 5.592,44 5.801,45 0.76,46 -0.204,47 -0.194,48 -0.204,49 5.91,50 34.928,51 3.37,52 3.587,53 3.267,55 13.261,56 13.261,57 13.261,58 13.261,59 13.261,60 13.478,61 5.721} {0 CHEMBL105806,1 0.079,2 15,3 14,4 3.907,5 3.17,6 360.206,7 1.337,8 12.043,9 2,10 3.472,11 4.32,12 4.033,13 0.573,14 2.45,15 9.721,16 4.248,17 4.828,18 6.174,19 4.934,20 7.174,21 7.992,22 9.717,23 10.848,24 12.414,25 13.696,26 15.192,27 4.32,28 16.551,29 4.033,30 18.017,31 19.416,32 20.869,33 22.289,34 54.941,35 7.32,36 4.32,37 527.09,38 335,39 345.303,40 54.37,41 6.247,42 60.833,43 6.032,44 5.957,45 0.999,46 -0.019,47 -0.02,48 -0.019,49 5.754,50 33.109,51 3.462,52 3.696,53 3.305,55 13.729,56 13.729,57 13.729,58 13.729,59 13.729,60 13.68,61 5} {0 CHEMBL105979,1 0.417,2 13.5,3 13,4 3.807,5 3,6 328.24,7 1.319,8 12.027,9 2,10 3.472,11 4.281,12 3.806,13 0.573,14 2.32,15 9.591,16 4.22,17 4.766,18 6.126,19 4.905,20 7.122,21 7.906,22 9.628,23 10.715,24 12.277,25 13.519,26 15.009,27 4.281,28 16.336,29 3.806,30 17.795,31 19.17,32 20.616,33 22.02,34 53.936,35 7.281,36 4.281,37 477.01,38 305,39 311.667,40 37.3,41 5.964,42 55.5,43 5.868,44 5.799,45 0.981,46 -0.019,47 -0.019,48 -0.019,49 6.576,50 43.246,51 3.45,52 3.791,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.718,61 6.667} {0 CHEMBL106817,1 -0.098,2 13.5,3 13,4 3.807,5 3,6 379.694,7 1.302,8 12.567,9 2,10 3.547,11 4.358,12 3.993,13 0.574,14 2.235,15 9.642,16 4.29,17 4.848,18 6.272,19 4.977,20 7.228,21 8.083,22 9.78,23 10.927,24 12.479,25 13.768,26 15.259,27 4.358,28 16.622,29 3.993,30 18.087,31 19.491,32 20.947,33 22.373,34 57.548,35 7.358,36 4.358,37 565.05,38 354,39 366.121,40 49.83,41 5.984,42 58.417,43 5.985,44 5.811,45 1.222,46 0.269,47 0.253,48 0.269,49 5.441,50 29.602,51 3.463,52 3.776,53 3.341,55 14.689,56 14.689,57 14.689,58 14.689,59 14.689,60 14.867,61 6.721} {0 CHEMBL106837,1 0.251,2 15,3 14,4 3.907,5 3.17,6 349.507,7 1.322,8 11.974,10 3.467,11 4.37,12 3.911,13 0.668,14 2.338,15 9.607,16 4.263,17 4.856,18 6.247,19 4.949,20 7.193,21 8.024,22 9.737,23 10.873,24 12.434,25 13.719,26 15.215,27 4.37,28 16.579,29 3.911,30 18.049,31 19.454,32 20.915,33 22.345,34 55.554,35 7.37,36 4.37,37 510.58,38 325,39 331.667,40 37.3,41 6.014,42 57.167,43 5.739,44 5.764,45 0.966,46 -0.035,47 -0.035,48 -0.035,49 6.176,50 38.139,51 3.431,52 3.738,53 3.305,55 13.669,56 13.669,57 13.669,58 13.669,59 13.669,60 13.674,61 6.545} {0 CHEMBL106896,1 0.498,2 13.5,3 13,4 3.807,5 3,6 353.524,7 1.302,8 12.567,9 4,10 3.533,11 4.358,12 3.993,13 0.574,14 2.235,15 9.642,16 4.29,17 4.848,18 6.272,19 4.977,20 7.228,21 8.083,22 9.78,23 10.927,24 12.479,25 13.768,26 15.259,27 4.358,28 16.622,29 3.993,30 18.087,31 19.491,32 20.947,33 22.373,34 57.548,35 7.358,36 4.358,37 521.25,38 330,39 336.667,40 37.3,41 5.994,42 56.417,43 5.889,44 5.824,45 1.269,46 0.269,47 0.268,48 0.269,49 6.411,50 41.098,51 3.488,52 3.866,53 3.341,55 14.689,56 14.689,57 14.689,58 14.689,59 14.689,60 14.694,61 7.407} {0 CHEMBL107039,1 0.198,2 15,3 14,4 3.907,5 3.17,6 319.053,7 1.332,8 11.293,9 3,10 3.392,11 4.24,12 3.842,13 0.063,14 2.352,15 9.442,16 4.174,17 4.749,18 6.121,19 4.86,20 7.075,21 7.818,22 9.578,23 10.646,24 12.225,25 13.455,26 14.95,27 4.24,28 16.267,29 3.842,30 17.724,31 19.089,32 20.529,33 21.921,34 50.988,35 7.24,36 4.24,37 463.71,38 298,39 304.667,40 37.3,41 5.759,42 53.083,43 5.621,44 5.546,45 0.784,46 -0.216,47 -0.216,48 -0.216,49 5.922,50 35.071,51 3.255,52 3.557,53 3.229,55 12.757,56 12.757,57 12.757,58 12.757,59 12.757,60 12.762,61 5.62} {0 CHEMBL108162,1 0.122,2 15,3 14,4 3.907,5 3.17,6 359.606,7 1.325,8 12.027,9 2,10 3.472,11 4.309,12 3.909,13 0.573,14 2.365,15 9.636,16 4.248,17 4.816,18 6.193,19 4.934,20 7.167,21 7.969,22 9.691,23 10.799,24 12.361,25 13.623,26 15.114,27 4.309,28 16.457,29 3.909,30 17.918,31 19.305,32 20.754,33 22.167,34 54.992,35 7.309,36 4.309,37 524.29,38 334,39 344.303,40 54.37,41 6.031,42 60.833,43 5.946,44 6.09,45 0.992,46 -0.029,47 -0.03,48 -0.029,49 5.754,50 33.109,51 3.474,52 3.678,53 3.305,55 13.729,56 13.729,57 13.729,58 13.729,59 13.729,60 13.679,61 5} {0 CHEMBL108402,1 0.237,2 15,3 14,4 3.907,5 3.17,6 319.053,7 1.332,8 11.293,9 3,10 3.392,11 4.237,12 3.848,13 0.178,14 2.352,15 9.442,16 4.174,17 4.749,18 6.09,19 4.86,20 7.075,21 7.818,22 9.578,23 10.646,24 12.225,25 13.455,26 14.95,27 4.237,28 16.267,29 3.848,30 17.723,31 19.088,32 20.527,33 21.919,34 51.178,35 7.237,36 4.237,37 463.71,38 298,39 304.667,40 37.3,41 5.763,42 53.083,43 5.543,44 5.542,45 0.664,46 -0.336,47 -0.336,48 -0.336,49 5.922,50 35.071,51 3.247,52 3.496,53 3.229,55 12.757,56 12.757,57 12.757,58 12.757,59 12.757,60 12.762,61 6.092} {0 CHEMBL109117,1 0.311,2 15,3 14,4 3.907,5 3.17,6 357.754,7 1.321,8 12.027,9 2,10 3.475,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 519.85,38 332,39 341.131,40 50.19,41 5.906,42 57.833,43 5.852,44 5.792,45 0.979,46 -0.019,47 -0.019,48 -0.019,49 5.658,50 32.013,51 3.44,52 3.681,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.807,61 7.215} {0 CHEMBL110629,1 0.2,2 13.5,3 13,4 3.807,5 3,6 343.697,7 1.313,8 12.36,9 2,10 3.508,11 4.334,12 3.942,13 0.573,14 2.289,15 9.608,16 4.263,17 4.816,18 6.21,19 4.949,20 7.193,21 8.036,22 9.735,23 10.868,24 12.421,25 13.697,26 15.187,27 4.334,28 16.539,29 3.942,30 18.001,31 19.396,32 20.848,33 22.267,34 56.031,35 7.334,36 4.334,37 499.43,38 318,39 324.667,40 37.3,41 6.08,42 57.417,43 6.003,44 5.908,45 1.03,46 0.03,47 0.03,48 0.03,49 6.782,50 46.001,51 3.52,52 3.936,53 3.341,55 14.204,56 14.204,57 14.204,58 14.204,59 14.204,60 14.209,61 5.721} {0 CHEMBL116886,1 0.384,2 14,3 13,4 3.807,5 3,6 366.083,7 1.326,8 12.007,9 2,10 3.54,11 4.266,12 3.764,13 0.448,14 2.352,15 9.573,16 4.19,17 4.714,18 6.033,19 4.875,20 7.09,21 7.855,22 9.585,23 10.657,24 12.224,25 13.455,26 14.948,27 4.266,28 16.268,29 3.764,30 17.727,31 19.097,32 20.542,33 21.942,34 52.227,35 7.266,36 4.266,37 532.71,38 340,39 335.874,40 75.49,41 5.748,42 55,43 5.534,44 5.654,45 0.726,46 -0.204,47 -0.186,48 -0.204,49 5.857,50 34.301,51 3.38,52 3.522,53 3.267,55 13.261,56 13.261,57 13.261,58 13.261,59 13.261,60 13.701,61 7.06} {0 CHEMBL118268,1 0.374,2 12,3 12,4 3.7,5 2.907,6 383.107,7 1.3,8 11.915,9 2,10 3.601,11 4.266,12 3.851,13 0.371,14 2.137,15 9.265,16 4.155,17 4.683,18 5.957,19 4.84,20 7.064,21 7.884,22 9.575,23 10.699,24 12.232,25 13.504,26 14.973,27 4.266,28 16.32,29 3.851,30 17.763,31 19.15,32 20.585,33 21.994,34 50.371,35 7.266,36 4.266,37 561.91,38 355,39 337.617,40 103.73,41 5.669,42 52.833,43 5.544,44 5.584,45 0.495,46 -0.413,47 -0.364,48 -0.413,49 5.757,50 33.141,51 3.551,52 3.458,53 3.229,54 1,55 12.778,56 12.778,57 12.778,58 12.778,59 12.778,60 13.605,61 6} {0 CHEMBL118307,1 -0.072,2 16.5,3 15,4 4,5 3.322,6 429.613,7 1.317,8 13.149,9 2,10 3.722,11 4.903,12 4.171,13 0.574,14 2.323,15 9.642,16 4.357,17 4.909,18 6.361,19 5.043,20 7.426,21 8.476,22 10.179,23 11.521,24 13.12,25 14.589,26 16.16,27 4.903,28 17.686,29 4.171,30 19.254,31 20.807,32 22.379,33 23.946,34 58.731,35 7.903,36 4.903,37 627.73,38 398,39 379.42,40 79.82,41 6.14,42 67.083,43 6.423,44 5.94,45 1.01,46 0.03,47 0.029,48 0.03,49 5.452,50 29.729,51 3.437,52 3.677,53 3.341,55 14.204,56 14.204,57 14.204,58 14.204,59 14.204,60 14.699,61 5.385} {0 CHEMBL118693,1 0.42,2 14,3 13,4 3.807,5 3,6 350.484,7 1.326,8 12.007,9 2,10 3.533,11 4.266,12 3.764,13 0.448,14 2.352,15 9.573,16 4.19,17 4.714,18 6.033,19 4.875,20 7.09,21 7.855,22 9.585,23 10.657,24 12.224,25 13.455,26 14.948,27 4.266,28 16.268,29 3.764,30 17.727,31 19.097,32 20.542,33 21.942,34 52.227,35 7.266,36 4.266,37 509.53,38 326,39 319.41,40 62.6,41 5.78,42 54,43 5.534,44 5.657,45 0.741,46 -0.204,47 -0.188,48 -0.204,49 6.468,50 41.838,51 3.37,52 3.587,53 3.267,55 13.261,56 13.261,57 13.261,58 13.261,59 13.261,60 13.595,61 6.52} {0 CHEMBL119781,1 0.436,2 14,3 13,4 3.807,5 3,6 337.906,7 1.329,8 11.597,9 2,10 3.498,11 4.196,12 3.762,13 0.172,14 2.347,15 9.49,16 4.143,17 4.659,18 5.906,19 4.828,20 7.02,21 7.738,22 9.489,23 10.521,24 12.101,25 13.3,26 14.796,27 4.196,28 16.09,29 3.762,30 17.546,31 18.895,32 20.332,33 21.712,34 50.169,35 7.196,36 4.196,37 490.49,38 315,39 308.41,40 62.6,41 5.713,42 52.333,43 5.213,44 5.474,45 0.582,46 -0.387,47 -0.366,48 -0.387,49 5.982,50 35.784,51 3.322,52 3.482,53 3.229,55 12.783,56 12.783,57 12.783,58 12.783,59 12.783,60 13.132,61 5.51} {0 CHEMBL120210,1 -0.002,2 16,3 14,4 3.907,5 3.17,6 418.055,7 1.308,8 13.724,9 1,10 3.609,11 4.146,12 3.775,13 1.163,14 2.305,15 9.785,16 4.248,17 4.775,18 6.044,19 4.934,20 7.07,21 7.739,22 9.504,23 10.509,24 12.089,25 13.267,26 14.758,27 4.146,28 16.032,29 3.775,30 17.479,31 18.808,32 20.233,33 21.596,34 57.676,35 7.146,36 4.146,37 613.81,38 392,39 415.169,40 55.84,41 6.053,42 65.75,43 5.878,44 5.983,45 1.823,46 0.838,47 0.81,48 0.838,49 5.344,50 28.554,51 3.608,52 3.638,53 3.408,55 15.199,56 15.199,57 15.199,58 15.199,59 15.199,60 15.733,61 7.328} {0 CHEMBL139536,1 0.246,2 16,3 14,4 3.907,5 3.17,6 407.03,7 1.315,8 12.991,9 1,10 3.614,11 4.109,12 3.843,13 0.325,14 2.304,15 9.628,16 4.234,17 4.732,18 5.973,19 4.92,20 7.092,21 7.797,22 9.53,23 10.543,24 12.106,25 13.28,26 14.761,27 4.109,28 16.027,29 3.843,30 17.466,31 18.786,32 20.203,33 21.555,34 55.057,35 7.109,36 4.109,37 590.11,38 377,39 377.815,40 80.7,41 5.926,42 61.5,43 5.743,44 5.713,45 1.117,46 0.193,47 0.174,48 0.193,49 4.583,50 21.007,51 3.517,52 3.529,53 3.34,55 14.224,56 14.224,57 14.224,58 14.224,59 14.224,60 14.715,61 7.167} {0 CHEMBL25244,1 0.357,2 15,3 14,4 3.907,5 3.17,6 360.481,7 1.313,8 12.937,9 2,10 3.538,11 4.343,12 3.975,13 0.597,14 2.309,15 9.675,16 4.317,17 4.879,18 6.329,19 5.004,20 7.251,21 8.055,22 9.786,23 10.899,24 12.467,25 13.736,26 15.233,27 4.343,28 16.584,29 3.975,30 18.05,31 19.445,32 20.899,33 22.32,34 58.687,35 7.343,36 4.343,37 524.25,38 334,39 340.667,40 37.3,41 6.079,42 59.5,43 5.974,44 6.026,45 1.485,46 0.485,47 0.484,48 0.485,49 7.229,50 52.256,51 3.808,52 4.086,53 3.376,55 14.713,56 14.713,57 14.713,58 14.713,59 14.713,60 14.718,61 6.841} {0 CHEMBL265051,2 17.5,3 18,4 4.248,5 3.459,6 479.849,7 1.48,8 14.222,10 3.702,11 4.601,12 4.131,13 1.46,14 3.712,15 11.454,16 4.44,17 5.055,18 6.781,19 5.127,20 7.384,21 8.163,22 9.979,23 11.137,24 12.765,25 14.107,26 15.659,27 4.601,28 17.089,29 4.131,30 18.611,31 20.083,32 21.595,33 23.088,34 66.747,35 7.601,36 4.601,37 710.9,38 450,39 483.394,40 59.67,41 6.253,42 82.167,43 6.512,44 6.311,45 2.002,46 1,47 0.998,48 1,49 7.347,50 53.98,51 4.145,52 4.244,53 3.503,54 2,55 16.766,56 16.766,57 16.766,58 16.766,59 16.766,60 17.286,61 5} {0 CHEMBL288436,1 0.351,2 13.5,3 13,4 3.807,5 3,6 368.863,7 1.302,8 12.567,9 4,10 3.54,11 4.358,12 3.993,13 0.574,14 2.235,15 9.642,16 4.29,17 4.848,18 6.272,19 4.977,20 7.228,21 8.083,22 9.78,23 10.927,24 12.479,25 13.768,26 15.259,27 4.358,28 16.622,29 3.993,30 18.087,31 19.491,32 20.947,33 22.373,34 57.548,35 7.358,36 4.358,37 543.71,38 344,39 353.131,40 50.19,41 5.959,42 57.417,43 5.889,44 5.822,45 1.267,46 0.269,47 0.268,48 0.269,49 5.689,50 32.361,51 3.497,52 3.817,53 3.341,55 14.689,56 14.689,57 14.689,58 14.689,59 14.689,60 14.78,61 8.523} {0 CHEMBL289057,2 17.5,3 18,4 4.248,5 3.459,6 429.607,7 1.484,8 14.222,10 3.626,11 4.601,12 4.131,13 1.409,14 3.689,15 11.31,16 4.404,17 5.043,18 6.764,19 5.091,20 7.368,21 8.151,22 9.973,23 11.134,24 12.763,25 14.106,26 15.658,27 4.601,28 17.088,29 4.131,30 18.61,31 20.083,32 21.595,33 23.088,34 63.378,35 7.601,36 4.601,37 632.32,38 404,39 423.394,40 59.67,41 6.169,42 66.833,43 6.236,44 6.133,45 1.951,46 1,47 0.941,48 1,49 7.183,50 51.593,51 3.879,52 4.181,53 3.441,54 2,55 15.749,56 15.749,57 15.749,58 15.749,59 15.749,60 15.994,61 5} {0 CHEMBL290246,2 17.5,3 18,4 4.248,5 3.459,6 477.027,7 1.479,8 15.222,10 3.723,11 4.606,12 4.14,13 1.449,14 3.744,15 11.556,16 4.463,17 5.099,18 6.806,19 5.15,20 7.428,21 8.234,22 10.04,23 11.213,24 12.832,25 14.178,26 15.722,27 4.606,28 17.151,29 4.14,30 18.668,31 20.136,32 21.645,33 23.135,34 67.922,35 7.606,36 4.606,37 705.73,38 448,39 476.727,40 59.67,41 6.269,42 77.5,43 6.383,44 6.214,45 2.108,46 1.122,47 1.092,48 1.122,49 8.073,50 65.165,51 4.148,52 4.412,53 3.533,54 2,55 17.17,56 17.17,57 17.17,58 17.17,59 17.17,60 17.472,61 5} {0 CHEMBL290399,2 17.5,3 18,4 4.248,5 3.459,6 451.598,7 1.48,8 14.722,10 3.694,11 4.601,12 4.131,13 1.449,14 3.712,15 11.454,16 4.428,17 5.055,18 6.776,19 5.115,20 7.375,21 8.151,22 9.975,23 11.134,24 12.763,25 14.106,26 15.658,27 4.601,28 17.088,29 4.131,30 18.611,31 20.083,32 21.595,33 23.088,34 65.938,35 7.601,36 4.601,37 664.3,38 424,39 448.061,40 59.67,41 6.2,42 75.833,43 6.361,44 6.197,45 2.002,46 1,47 0.998,48 1,49 7.297,50 53.246,51 4.129,52 4.335,53 3.503,54 2,55 16.749,56 16.749,57 16.749,58 16.749,59 16.749,60 17.055,61 5} {0 CHEMBL290761,1 -0.494,2 17.5,3 18,4 4.248,5 3.459,6 505.853,7 1.472,8 15.232,10 3.819,11 4.606,12 4.215,13 1.821,14 3.704,15 11.558,16 4.508,17 5.093,18 6.84,19 5.196,20 7.477,21 8.317,22 10.083,23 11.265,24 12.869,25 14.218,26 15.756,27 4.606,28 17.186,29 4.215,30 18.701,31 20.171,32 21.68,33 23.17,34 70.848,35 7.606,36 4.606,37 744.48,38 470,39 482.864,40 74.77,41 6.283,42 84.333,43 6.65,44 6.394,45 1.954,46 1,47 0.936,48 1,49 8.318,50 69.184,51 4.428,52 4.496,53 3.561,54 2,55 17.783,56 17.783,57 17.783,58 17.783,59 17.783,60 18.612,61 5} {0 CHEMBL291034,1 -0.093,2 17.5,3 18,4 4.248,5 3.459,6 476.859,7 1.465,8 17.732,10 3.879,11 4.606,12 4.215,13 1.817,14 3.723,15 11.725,16 4.53,17 5.111,18 6.838,19 5.218,20 7.479,21 8.307,22 10.082,23 11.262,24 12.868,25 14.217,26 15.756,27 4.606,28 17.186,29 4.215,30 18.701,31 20.171,32 21.68,33 23.17,34 73.988,35 7.606,36 4.606,37 695.6,38 444,39 442.864,40 74.77,41 6.316,42 76.5,43 6.507,44 6.342,45 2.275,46 1.3,47 1.258,48 1.3,49 10.502,50 110.29,51 4.494,52 4.711,53 3.643,54 2,55 19.266,56 19.266,57 19.266,58 19.266,59 19.266,60 19.776,61 5} {0 CHEMBL310047,1 0.989,2 10.5,3 9,4 3.322,5 2.807,6 341.526,7 1.258,8 13.014,9 6,10 3.571,11 4.323,12 4.058,13 0.839,14 2.014,15 9.816,16 4.241,17 4.738,18 6.029,19 4.927,20 7.139,21 8.039,22 9.683,23 10.872,24 12.388,25 13.708,26 15.179,27 4.323,28 16.561,29 4.058,30 18.015,31 19.428,32 20.876,33 22.307,34 56.875,35 7.323,36 4.323,37 502.26,38 318,39 324.667,40 37.3,41 6.057,42 57.333,43 5.87,44 5.84,45 1.551,46 0.551,47 0.551,48 0.551,49 6.331,50 40.079,51 3.684,52 4.062,53 3.375,55 15.218,56 15.218,57 15.218,58 15.218,59 15.218,60 15.224,61 8.262} {0 CHEMBL311113,1 0.503,2 10.5,3 9,4 3.322,5 2.807,6 305.694,7 1.272,8 12.599,9 5,10 3.513,11 4.204,12 3.394,13 0.609,14 2.01,15 9.413,16 4.135,17 4.598,18 5.798,19 4.82,20 6.93,21 7.662,22 9.35,23 10.409,24 11.943,25 13.171,26 14.641,27 4.204,28 15.961,29 3.394,30 17.405,31 18.776,32 20.21,33 21.61,34 52.678,35 7.204,36 4.204,37 440.51,38 284,39 290.667,40 37.3,41 6.022,42 56,43 5.804,44 5.807,45 1.452,46 0.451,47 0.45,48 0.451,49 6.746,50 45.511,51 3.653,52 4,53 3.34,55 14.281,56 14.281,57 14.281,58 14.281,59 14.281,60 14.286,61 7.749} {0 CHEMBL312233,1 0.448,2 11.5,3 10,4 3.459,5 3,6 324.265,7 1.268,8 12.993,9 4,10 3.542,11 4.204,12 3.432,13 0.659,14 2.003,15 9.478,16 4.197,17 4.637,18 5.865,19 4.883,20 6.99,21 7.726,22 9.398,23 10.454,24 11.977,25 13.202,26 14.665,27 4.204,28 15.983,29 3.432,30 17.423,31 18.791,32 20.223,33 21.621,34 55.546,35 7.204,36 4.204,37 465.93,38 300,39 306.667,40 37.3,41 6.069,42 59.167,43 5.881,44 5.876,45 1.486,46 0.485,47 0.485,48 0.485,49 6.802,50 46.266,51 3.778,52 4.089,53 3.375,55 14.781,56 14.781,57 14.781,58 14.781,59 14.781,60 14.786,61 6.627} {0 CHEMBL312395,1 0.559,2 10.5,3 9,4 3.322,5 2.807,6 319.753,7 1.264,8 12.945,9 5,10 3.547,11 4.208,12 3.648,13 0.838,14 1.974,15 9.444,16 4.182,17 4.647,18 5.84,19 4.868,20 7.011,21 7.802,22 9.457,23 10.548,24 12.06,25 13.301,26 14.756,27 4.208,28 16.078,29 3.648,30 17.511,31 18.879,32 20.305,33 21.7,34 54.656,35 7.208,36 4.208,37 461.19,38 296,39 302.667,40 37.3,41 6.117,42 57.917,43 5.937,44 5.913,45 1.547,46 0.547,47 0.547,48 0.547,49 6.952,50 48.336,51 3.778,52 4.141,53 3.375,55 14.736,56 14.736,57 14.736,58 14.736,59 14.736,60 14.742,61 7.854} {0 CHEMBL312737,1 0.447,2 12,3 10,4 3.459,5 3,6 337.115,7 1.319,8 13.01,9 5,10 3.542,11 4.319,12 3.827,13 0.632,14 2.387,15 9.863,16 4.241,17 4.756,18 6.146,19 4.927,20 7.125,21 7.929,22 9.624,23 10.743,24 12.284,25 13.559,26 15.038,27 4.319,28 16.395,29 3.827,30 17.851,31 19.25,32 20.699,33 22.123,34 55.936,35 7.319,36 4.319,37 487.26,38 313,39 319.667,40 37.3,41 6.067,42 58.333,43 5.928,44 5.95,45 1.453,46 0.452,47 0.452,48 0.452,49 7.177,50 51.509,51 3.696,52 4.032,53 3.375,55 14.765,56 14.765,57 14.765,58 14.765,59 14.765,60 14.77,61 6.719} {0 CHEMBL318916,1 0.016,2 15.5,3 14,4 3.907,5 3.17,6 388.545,7 1.319,8 12.565,9 2,10 3.523,11 4.314,12 3.878,13 0.63,14 2.341,15 9.684,16 4.263,17 4.84,18 6.265,19 4.949,20 7.177,21 7.977,22 9.699,23 10.806,24 12.367,25 13.626,26 15.117,27 4.314,28 16.458,29 3.878,30 17.919,31 19.305,32 20.754,33 22.167,34 56.317,35 7.314,36 4.314,37 566.61,38 360,39 374.848,40 63.6,41 6.038,42 64.333,43 6.147,44 5.984,45 1.386,46 0.46,47 0.421,48 0.46,49 5.251,50 27.577,51 3.505,52 3.792,53 3.341,55 14.15,56 14.15,57 14.15,58 14.15,59 14.15,60 14.275,61 5.658} {0 CHEMBL324960,1 0.184,2 15,3 14,4 3.907,5 3.17,6 390.198,7 1.321,8 12.649,9 2,10 3.632,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 564.67,38 362,39 349.415,40 73.58,41 5.973,42 60.389,43 6.071,44 5.796,45 0.963,46 -0.019,47 -0.019,48 -0.019,49 5.356,50 28.691,51 3.404,52 3.633,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 14.165,61 5} {0 CHEMBL328419,1 0.075,2 15.5,3 14,4 3.907,5 3.17,6 359.068,7 1.321,8 12.027,9 2,10 3.473,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 522.35,38 334,39 343.697,40 57.53,41 6.024,42 60.833,43 5.874,44 5.942,45 0.94,46 -0.019,47 -0.018,48 -0.019,49 5.627,50 31.658,51 3.432,52 3.683,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.785,61 6.39} {0 CHEMBL330593,1 -0.06,2 15,3 14,4 3.907,5 3.17,6 367.539,7 1.321,8 11.616,9 2,10 3.477,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 536.01,38 342,39 358,40 37.3,41 6.064,42 62.833,43 5.885,44 6.009,45 0.922,46 -0.019,47 -0.018,48 -0.019,49 6.099,50 37.203,51 3.435,52 3.657,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.821,61 6.846} {0 CHEMBL331642,1 0.006,2 16,3 14,4 3.907,5 3.17,6 415.017,7 1.314,8 13.224,9 1,10 3.577,11 4.236,12 3.776,13 0.975,14 2.321,15 9.709,16 4.248,17 4.792,18 6.088,19 4.934,20 7.109,21 7.829,22 9.582,23 10.633,24 12.207,25 13.427,26 14.919,27 4.236,28 16.229,29 3.776,30 17.684,31 19.045,32 20.483,33 21.874,34 56.408,35 7.236,36 4.236,37 608.04,38 387,39 409.465,40 55.84,41 6.036,42 64.083,43 5.883,44 5.902,45 1.353,46 0.378,47 0.368,48 0.378,49 5.104,50 26.046,51 3.497,52 3.601,53 3.374,55 14.699,56 14.699,57 14.699,58 14.699,59 14.699,60 15.203,61 7.155} {0 CHEMBL341704,1 -0.037,2 17,3 15,4 4,5 3.322,6 426.259,7 1.365,8 13.137,9 1,10 3.584,11 4.112,12 3.687,13 1.21,14 2.664,15 9.955,16 4.22,17 4.705,18 5.951,19 4.905,20 7.032,21 7.626,22 9.437,23 10.384,24 11.991,25 13.13,26 14.636,27 4.112,28 15.883,29 3.687,30 17.337,31 18.648,32 20.075,33 21.424,34 55.111,35 7.112,36 4.112,37 614.93,38 398,39 413.679,40 118.03,41 5.765,42 63.083,43 5.663,44 5.742,45 1.108,46 0.156,47 0.146,48 0.156,49 4.113,50 16.914,51 3.441,52 3.453,53 3.339,55 14.304,56 14.304,57 14.304,58 14.304,59 14.304,60 14.981,61 5.722} {0 CHEMBL38,1 0.26,2 9,3 6,4 2.807,5 2.807,6 238.628,7 1.367,8 10.22,9 3,10 3.26,11 3.894,12 3.324,13 -0.334,14 2.189,15 8.155,16 3.85,17 4.19,18 4.963,19 4.533,20 6.592,21 7.201,22 8.913,23 9.858,24 11.377,25 12.504,26 13.931,27 3.894,28 15.159,29 3.324,30 16.542,31 17.825,32 19.19,33 20.504,34 39.064,35 6.682,36 3.894,37 332.28,38 219,39 225.667,40 37.3,41 5.724,42 49.083,43 5.387,44 5.461,45 0.462,46 -0.55,47 -0.543,48 -0.55,49 5.526,50 30.532,51 3.049,52 3.398,53 3.144,55 10.816,56 10.816,57 10.816,58 10.816,59 10.816,60 10.822,61 6.257} {0 CHEMBL39206,1 -4.481,2 17.5,3 18,4 4.248,5 3.459,6 527.666,7 1.477,8 14.222,10 3.739,11 4.601,12 4.132,13 1.46,14 3.721,15 11.519,16 4.474,17 5.062,18 6.789,19 5.162,20 7.427,21 8.226,22 10.014,23 11.172,24 12.787,25 14.126,26 15.671,27 4.601,28 17.098,29 4.132,30 18.617,31 20.087,32 21.599,33 23.091,34 68.753,35 7.601,36 4.601,37 789.82,38 494,39 541.394,40 59.67,41 6.296,42 90.083,43 6.631,44 6.395,45 2.002,46 1,47 0.998,48 1,49 7.841,50 61.488,51 4.256,52 4.274,53 3.533,54 2,55 17.261,56 17.261,57 17.261,58 17.261,59 17.261,60 17.986,61 5.569} {0 CHEMBL41146,1 -0.24,2 17.5,3 18,4 4.248,5 3.459,6 477.603,7 1.472,8 15.732,10 3.812,11 4.606,12 4.215,13 1.63,14 3.704,15 11.558,16 4.497,17 5.093,18 6.835,19 5.185,20 7.469,21 8.307,22 10.079,23 11.262,24 12.868,25 14.217,26 15.756,27 4.606,28 17.186,29 4.215,30 18.701,31 20.171,32 21.68,33 23.17,34 70.071,35 7.606,36 4.606,37 697.88,38 444,39 447.531,40 74.77,41 6.231,42 78,43 6.499,44 6.292,45 1.954,46 1,47 0.936,48 1,49 8.268,50 68.353,51 4.437,52 4.576,53 3.561,54 2,55 17.766,56 17.766,57 17.766,58 17.766,59 17.766,60 18.381,61 5} {0 CHEMBL41260,1 -5.188,2 17.5,3 18,4 4.248,5 3.459,6 553.67,7 1.469,8 15.232,10 3.851,11 4.606,12 4.215,13 1.823,14 3.711,15 11.617,16 4.541,17 5.099,18 6.848,19 5.228,20 7.515,21 8.372,22 10.115,23 11.296,24 12.889,25 14.234,26 15.768,27 4.606,28 17.195,29 4.215,30 18.707,31 20.176,32 21.683,33 23.172,34 72.849,35 7.606,36 4.606,37 823.4,38 514,39 540.864,40 74.77,41 6.325,42 92.25,43 6.762,44 6.47,45 1.954,46 1,47 0.936,48 1,49 8.812,50 77.651,51 4.511,52 4.524,53 3.589,54 2,55 18.278,56 18.278,57 18.278,58 18.278,59 18.278,60 19.311,61 5} {0 CHEMBL41422,2 17.5,3 18,4 4.248,5 3.459,6 518.507,7 1.479,8 14.222,10 3.739,11 4.606,12 4.14,13 1.518,14 3.744,15 11.556,16 4.474,17 5.099,18 6.811,19 5.162,20 7.436,21 8.245,22 10.044,23 11.216,24 12.833,25 14.179,26 15.723,27 4.606,28 17.151,29 4.14,30 18.668,31 20.137,32 21.645,33 23.135,34 68.733,35 7.606,36 4.606,37 771.89,38 486,39 528.727,40 59.67,41 6.308,42 89.833,43 6.576,44 6.353,45 2.108,46 1.123,47 1.092,48 1.123,49 7.257,50 52.663,51 4.195,52 4.257,53 3.533,54 2,55 17.187,56 17.187,57 17.187,58 17.187,59 17.187,60 17.807,61 5} {0 CHEMBL41675,2 17.5,3 18,4 4.248,5 3.459,6 434.206,7 1.482,8 14.722,10 3.656,11 4.601,12 4.131,13 1.409,14 3.702,15 11.385,16 4.416,17 5.049,18 6.772,19 5.103,20 7.372,21 8.151,22 9.974,23 11.134,24 12.763,25 14.106,26 15.658,27 4.601,28 17.088,29 4.131,30 18.611,31 20.083,32 21.595,33 23.088,34 64.797,35 7.601,36 4.601,37 638.94,38 408,39 427.394,40 59.67,41 6.179,42 68.333,43 6.285,44 6.156,45 2.002,46 1,47 0.998,48 1,49 7.707,50 59.39,51 3.993,52 4.305,53 3.473,54 2,55 16.249,56 16.249,57 16.249,58 16.249,59 16.249,60 16.462,61 5.036} {0 CHEMBL41676,1 -0.147,2 17.5,3 18,4 4.248,5 3.459,6 455.851,7 1.476,8 14.824,10 3.686,11 4.606,12 4.215,13 1.46,14 3.686,15 11.428,16 4.474,17 5.081,18 6.823,19 5.162,20 7.462,21 8.307,22 10.078,23 11.262,24 12.867,25 14.217,26 15.756,27 4.606,28 17.186,29 4.215,30 18.701,31 20.171,32 21.679,33 23.17,34 67.514,35 7.606,36 4.606,37 666.59,38 424,39 443.394,40 59.67,41 6.265,42 70.667,43 6.439,44 6.25,45 2.002,46 1,47 0.998,48 1,49 7.595,50 57.687,51 4.051,52 4.389,53 3.503,54 2,55 16.766,56 16.766,57 16.766,58 16.766,59 16.766,60 17.011,61 5} {0 CHEMBL41742,2 17.5,3 18,4 4.248,5 3.459,6 433.966,7 1.482,8 15.131,10 3.723,11 4.601,12 4.131,13 1.409,14 3.702,15 11.385,16 4.416,17 5.049,18 6.772,19 5.103,20 7.372,21 8.151,22 9.974,23 11.134,24 12.763,25 14.106,26 15.658,27 4.601,28 17.088,29 4.131,30 18.611,31 20.083,32 21.595,33 23.088,34 64.797,35 7.601,36 4.601,37 638.25,38 408,39 406.864,40 74.77,41 6.109,42 66.667,43 6.238,44 6.139,45 1.953,46 1,47 0.935,48 1,49 8.265,50 68.305,51 4.138,52 4.346,53 3.473,54 2,55 16.249,56 16.249,57 16.249,58 16.249,59 16.249,60 16.771,61 5} {0 CHEMBL417520,2 17.5,3 18,4 4.248,5 3.459,6 429.607,7 1.484,8 14.631,10 3.694,11 4.601,12 4.131,13 1.409,14 3.689,15 11.31,16 4.404,17 5.043,18 6.764,19 5.091,20 7.368,21 8.151,22 9.973,23 11.134,24 12.763,25 14.106,26 15.658,27 4.601,28 17.088,29 4.131,30 18.61,31 20.083,32 21.595,33 23.088,34 63.378,35 7.601,36 4.601,37 632.32,38 404,39 402.864,40 74.77,41 6.09,42 65.167,43 6.185,44 6.107,45 1.95,46 1,47 0.934,48 1,49 7.741,50 59.923,51 3.914,52 4.209,53 3.441,54 2,55 15.749,56 15.749,57 15.749,58 15.749,59 15.749,60 16.288,61 5.241} {0 CHEMBL41890,2 17.5,3 18,4 4.248,5 3.459,6 429.367,7 1.484,8 14.631,10 3.694,11 4.601,12 4.131,13 1.409,14 3.689,15 11.31,16 4.404,17 5.043,18 6.764,19 5.091,20 7.368,21 8.151,22 9.973,23 11.134,24 12.763,25 14.106,26 15.658,27 4.601,28 17.088,29 4.131,30 18.61,31 20.083,32 21.595,33 23.088,34 63.378,35 7.601,36 4.601,37 631.63,38 404,39 402.864,40 74.77,41 6.098,42 65.167,43 6.185,44 6.115,45 1.95,46 1,47 0.934,48 1,49 7.741,50 59.923,51 4.046,52 4.224,53 3.441,54 2,55 15.749,56 15.749,57 15.749,58 15.749,59 15.749,60 16.303,61 5.226} {0 CHEMBL419166,1 -0.253,2 15,3 14,4 3.907,5 3.17,6 384.594,7 1.321,8 11.616,9 2,10 3.482,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 562.61,38 358,39 377.636,40 54.37,41 6.048,42 66.833,43 6.106,44 6.053,45 0.939,46 -0.019,47 -0.018,48 -0.019,49 5.473,50 29.957,51 3.408,52 3.544,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.765,61 5.704} {0 CHEMBL422607,1 0.013,2 16,3 14,4 3.907,5 3.17,6 402.559,7 1.316,8 12.814,9 1,10 3.544,11 4.14,12 3.775,13 0.974,14 2.31,15 9.622,16 4.205,17 4.741,18 5.974,19 4.89,20 7.041,21 7.708,22 9.483,23 10.487,24 12.071,25 13.248,26 14.742,27 4.14,28 16.014,29 3.775,30 17.462,31 18.79,32 20.215,33 21.576,34 54.618,35 7.14,36 4.14,37 589.33,38 376,39 398.465,40 55.84,41 5.917,42 62.417,43 5.713,44 5.819,45 1.353,46 0.378,47 0.368,48 0.378,49 4.617,50 21.319,51 3.442,52 3.46,53 3.34,55 14.215,56 14.215,57 14.215,58 14.215,59 14.215,60 14.72,61 7.481} {0 CHEMBL42314,1 -0.433,2 12.5,3 10,4 3.459,5 3,6 385.969,7 1.374,8 12.768,10 3.594,11 4.292,12 3.493,13 0.727,14 2.498,15 9.182,16 4.197,17 4.618,18 5.997,19 4.883,20 7.036,21 7.807,22 9.499,23 10.588,24 12.132,25 13.388,26 14.87,27 4.292,28 16.215,29 3.493,30 17.672,31 19.066,32 20.515,33 21.936,34 54.904,35 7.292,36 4.292,37 555.74,38 354,39 380.121,40 46.53,41 6.191,42 77.5,43 6.578,44 6.277,45 0.812,46 -0.164,47 -0.155,48 -0.164,49 7.028,50 49.394,51 3.815,52 4.119,53 3.44,55 14.79,56 14.79,57 14.79,58 14.79,59 14.79,60 15.31,61 6} {0 CHEMBL43238,1 -0.407,2 17.5,3 18,4 4.248,5 3.459,6 509.484,7 1.469,8 15.732,10 3.844,11 4.606,12 4.215,13 1.823,14 3.711,15 11.617,16 4.519,17 5.099,18 6.838,19 5.207,20 7.48,21 8.317,22 10.084,23 11.265,24 12.869,25 14.218,26 15.756,27 4.606,28 17.186,29 4.215,30 18.701,31 20.171,32 21.68,33 23.17,34 72.098,35 7.606,36 4.606,37 748.98,38 474,39 486.864,40 74.77,41 6.253,42 85.833,43 6.566,44 6.332,45 1.986,46 1.1,47 0.956,48 1.1,49 8.573,50 73.501,51 4.54,52 4.602,53 3.589,54 2,55 18.283,56 18.283,57 18.283,58 18.283,59 18.283,60 19.102,61 5} {0 CHEMBL432587,1 0.442,2 13.5,3 13,4 3.807,5 3,6 317.23,7 1.326,8 11.599,9 2,10 3.436,11 4.266,12 3.764,13 0.448,14 2.352,15 9.573,16 4.19,17 4.714,18 6.033,19 4.875,20 7.09,21 7.855,22 9.585,23 10.657,24 12.224,25 13.455,26 14.948,27 4.266,28 16.268,29 3.764,30 17.727,31 19.097,32 20.542,33 21.942,34 52.227,35 7.266,36 4.266,37 458.89,38 294,39 300.667,40 37.3,41 5.835,42 53.667,43 5.714,44 5.685,45 0.799,46 -0.204,47 -0.203,48 -0.204,49 6.324,50 39.998,51 3.375,52 3.621,53 3.267,55 13.261,56 13.261,57 13.261,58 13.261,59 13.261,60 13.267,61 5.921} {0 CHEMBL44420,1 0.103,2 17,3 18,4 4.248,5 3.459,6 420.686,7 1.48,8 14.194,10 3.682,11 4.604,12 4.204,13 1.46,14 3.66,15 11.279,16 4.451,17 5.055,18 6.776,19 5.139,20 7.45,21 8.302,22 10.069,23 11.254,24 12.858,25 14.207,26 15.745,27 4.604,28 17.175,29 4.204,30 18.69,31 20.159,32 21.667,33 23.157,34 64.993,35 7.604,36 4.604,37 610.96,38 390,39 383.41,40 65.54,41 6.11,42 64,43 6.199,44 6.089,45 1.461,46 0.537,47 0.485,48 0.537,49 8.307,50 69.01,51 4.04,52 4.233,53 3.441,54 2,55 15.78,56 15.78,57 15.78,58 15.78,59 15.78,60 16.095,61 5} {0 CHEMBL547,1 0.26,2 9,3 6,4 2.807,5 2.807,6 238.628,7 1.367,8 10.22,9 3,10 3.26,11 3.894,12 3.324,13 -0.334,14 2.189,15 8.155,16 3.85,17 4.19,18 4.963,19 4.533,20 6.592,21 7.201,22 8.913,23 9.858,24 11.377,25 12.504,26 13.931,27 3.894,28 15.159,29 3.324,30 16.542,31 17.825,32 19.19,33 20.504,34 39.064,35 6.682,36 3.894,37 332.28,38 219,39 225.667,40 37.3,41 5.724,42 49.083,43 5.387,44 5.461,45 0.462,46 -0.55,47 -0.543,48 -0.55,49 5.526,50 30.532,51 3.049,52 3.398,53 3.144,55 10.816,56 10.816,57 10.816,58 10.816,59 10.816,60 10.822,61 4.301} {0 CHEMBL705,1 0.26,2 9,3 6,4 2.807,5 2.807,6 238.628,7 1.367,8 10.22,9 3,10 3.26,11 3.894,12 3.324,13 -0.334,14 2.189,15 8.155,16 3.85,17 4.19,18 4.963,19 4.533,20 6.592,21 7.201,22 8.913,23 9.858,24 11.377,25 12.504,26 13.931,27 3.894,28 15.159,29 3.324,30 16.542,31 17.825,32 19.19,33 20.504,34 39.064,35 6.682,36 3.894,37 332.28,38 219,39 225.667,40 37.3,41 5.724,42 49.083,43 5.387,44 5.461,45 0.462,46 -0.55,47 -0.543,48 -0.55,49 5.526,50 30.532,51 3.049,52 3.398,53 3.144,55 10.816,56 10.816,57 10.816,58 10.816,59 10.816,60 10.822,61 7.873} {0 CHEMBL72988,2 8.5,3 6,4 2.807,5 2.807,6 257.683,7 1.281,8 11.777,9 3,10 3.386,11 3.897,12 3.481,13 0.022,14 1.755,15 7.994,16 3.951,17 4.317,18 5.257,19 4.635,20 6.688,21 7.287,22 9.002,23 9.95,24 11.465,25 12.597,26 14.019,27 3.897,28 15.25,29 3.481,30 16.628,31 17.913,32 19.273,33 20.586,34 43.434,35 6.685,36 3.897,37 364.94,38 239,39 245.667,40 37.3,41 6.005,42 53.5,43 6.028,44 6.072,45 0.701,46 -0.309,47 -0.306,48 -0.309,49 7.125,50 50.76,51 3.47,52 3.792,53 3.266,55 12.199,56 12.199,57 12.199,58 12.199,59 12.199,60 12.205,61 6.194} {0 CHEMBL75548,1 0.18,2 7,3 5,4 2.585,5 2.585,6 229.357,7 1.221,8 10.758,9 3,10 3.31,11 3.896,12 3.329,13 -0.296,14 1.336,15 7.379,16 3.807,17 4.143,18 4.934,19 4.489,20 6.5,21 7.124,22 8.81,23 9.787,24 11.288,25 12.447,26 13.864,27 3.896,28 15.117,29 3.329,30 16.496,31 17.797,32 19.16,33 20.487,34 38.783,35 6.633,36 3.896,37 322.62,38 212,39 218.667,40 37.3,41 5.831,42 49.75,43 5.6,44 5.655,45 0.707,46 -0.293,47 -0.293,48 -0.293,49 6.232,50 38.835,51 3.654,52 3.802,53 3.187,55 11.243,56 11.243,57 11.243,58 11.243,59 11.243,60 11.249,61 6.932} {0 CHEMBL75814,1 0.559,2 10.5,3 9,4 3.322,5 2.807,6 319.753,7 1.264,8 12.945,9 5,10 3.547,11 4.208,12 3.648,13 0.838,14 1.974,15 9.444,16 4.182,17 4.647,18 5.84,19 4.868,20 7.011,21 7.802,22 9.457,23 10.548,24 12.06,25 13.301,26 14.756,27 4.208,28 16.078,29 3.648,30 17.511,31 18.879,32 20.305,33 21.7,34 54.656,35 7.208,36 4.208,37 461.19,38 296,39 302.667,40 37.3,41 6.117,42 57.917,43 5.937,44 5.913,45 1.547,46 0.547,47 0.547,48 0.547,49 6.952,50 48.336,51 3.778,52 4.141,53 3.375,55 14.736,56 14.736,57 14.736,58 14.736,59 14.736,60 14.742,61 7.208} {0 CHEMBL79234,1 0.464,2 12,3 10,4 3.459,5 3,6 324.659,7 1.321,8 12.599,9 5,10 3.508,11 4.236,12 3.801,13 0.631,14 2.379,15 9.782,16 4.197,17 4.703,18 6.025,19 4.883,20 7.058,21 7.82,22 9.53,23 10.613,24 12.158,25 13.402,26 14.877,27 4.236,28 16.206,29 3.801,30 17.651,31 19.025,32 20.459,33 21.859,34 54.22,35 7.236,36 4.236,37 468.62,38 302,39 308.667,40 37.3,41 5.999,42 56.667,43 5.719,44 5.785,45 1.452,46 0.451,47 0.45,48 0.451,49 6.691,50 44.767,51 3.637,52 3.956,53 3.34,55 14.281,56 14.281,57 14.281,58 14.281,59 14.281,60 14.286,61 7.411} {0 CHEMBL80236,1 0.503,2 10.5,3 9,4 3.322,5 2.807,6 305.694,7 1.272,8 12.599,9 5,10 3.513,11 4.204,12 3.394,13 0.609,14 2.01,15 9.413,16 4.135,17 4.598,18 5.798,19 4.82,20 6.93,21 7.662,22 9.35,23 10.409,24 11.943,25 13.171,26 14.641,27 4.204,28 15.961,29 3.394,30 17.405,31 18.776,32 20.21,33 21.61,34 52.678,35 7.204,36 4.204,37 440.51,38 284,39 290.667,40 37.3,41 6.022,42 56,43 5.804,44 5.807,45 1.452,46 0.451,47 0.45,48 0.451,49 6.746,50 45.511,51 3.653,52 4,53 3.34,55 14.281,56 14.281,57 14.281,58 14.281,59 14.281,60 14.286,61 8.111} {0 CHEMBL80424,1 0.448,2 11.5,3 10,4 3.459,5 3,6 324.265,7 1.268,8 12.993,9 4,10 3.542,11 4.204,12 3.432,13 0.659,14 2.003,15 9.478,16 4.197,17 4.637,18 5.865,19 4.883,20 6.99,21 7.726,22 9.398,23 10.454,24 11.977,25 13.202,26 14.665,27 4.204,28 15.983,29 3.432,30 17.423,31 18.791,32 20.223,33 21.621,34 55.546,35 7.204,36 4.204,37 465.93,38 300,39 306.667,40 37.3,41 6.069,42 59.167,43 5.881,44 5.876,45 1.486,46 0.485,47 0.485,48 0.485,49 6.802,50 46.266,51 3.778,52 4.089,53 3.375,55 14.781,56 14.781,57 14.781,58 14.781,59 14.781,60 14.786,61 6.457} {0 CHEMBL88216,1 0.666,2 10.5,3 9,4 3.322,5 2.807,6 318.795,7 1.271,8 12.445,9 4,10 3.513,11 4.344,12 3.61,13 0.296,14 1.901,15 8.918,16 4.182,17 4.637,18 5.999,19 4.868,20 7.066,21 7.928,22 9.576,23 10.73,24 12.249,25 13.546,26 15.017,27 4.344,28 16.388,29 3.61,30 17.844,31 19.255,32 20.708,33 22.142,34 53.222,35 7.344,36 4.344,37 461.39,38 295,39 301.667,40 37.3,41 5.951,42 56.25,43 6.093,44 5.871,45 0.791,46 -0.211,47 -0.21,48 -0.211,49 6.731,50 45.301,51 3.438,52 3.87,53 3.341,55 14.261,56 14.261,57 14.261,58 14.261,59 14.261,60 14.267,61 7.741} {0 CHEMBL89058,1 0.736,2 10.5,3 9,4 3.322,5 2.807,6 318.743,7 1.266,8 12.468,9 4,10 3.513,11 4.322,12 3.782,13 0.391,14 1.876,15 8.941,16 4.182,17 4.637,18 5.927,19 4.868,20 7.066,21 7.925,22 9.571,23 10.722,24 12.239,25 13.533,26 15.002,27 4.322,28 16.369,29 3.782,30 17.821,31 19.228,32 20.676,33 22.104,34 52.878,35 7.322,36 4.322,37 461.38,38 295,39 301.667,40 37.3,41 6.049,42 56.25,43 5.882,44 5.879,45 1.025,46 0.024,47 0.024,48 0.024,49 6.731,50 45.301,51 3.495,52 3.883,53 3.34,55 14.226,56 14.226,57 14.226,58 14.226,59 14.226,60 14.232,61 7.745} {0 CHEMBL89331,1 0.763,2 10.5,3 9,4 3.322,5 2.807,6 306.286,7 1.268,8 12.057,9 4,10 3.478,11 4.237,12 3.734,13 0.308,14 1.869,15 8.853,16 4.135,17 4.577,18 5.797,19 4.82,20 6.994,21 7.816,22 9.471,23 10.588,24 12.105,25 13.368,26 14.829,27 4.237,28 16.168,29 3.734,30 17.607,31 18.988,32 20.42,33 21.824,34 51.09,35 7.237,36 4.237,37 442.74,38 284,39 290.667,40 37.3,41 5.964,42 54.583,43 5.703,44 5.705,45 0.77,46 -0.233,47 -0.232,48 -0.233,49 6.244,50 38.993,51 3.424,52 3.794,53 3.304,55 13.738,56 13.738,57 13.738,58 13.738,59 13.738,60 13.744,61 8.222} {0 CHEMBL89581,1 0.479,2 10.5,3 9,4 3.322,5 2.807,6 296.05,7 1.283,8 11.833,9 2,10 3.452,11 4.146,12 3.601,13 -0.381,14 1.838,15 8.321,16 4.103,17 4.486,18 5.705,19 4.787,20 6.956,21 7.763,22 9.408,23 10.49,24 11.997,25 13.22,26 14.666,27 4.146,28 15.967,29 3.601,30 17.386,31 18.732,32 20.142,33 21.514,34 49.564,35 7.146,36 4.146,37 420.21,38 271,39 277.667,40 37.3,41 5.895,42 55.583,43 6.093,44 5.821,45 0.46,46 -0.55,47 -0.544,48 -0.55,49 6.616,50 43.771,51 3.376,52 3.841,53 3.304,55 13.288,56 13.288,57 13.288,58 13.288,59 13.288,60 13.293,61 7.721} {0 CHEMBL90674,1 0.689,2 10.5,3 9,4 3.322,5 2.807,6 314.608,7 1.247,8 13.057,9 6,10 3.547,11 4.231,12 3.679,13 0.618,14 1.776,15 8.963,16 4.167,17 4.627,18 5.859,19 4.852,20 6.99,21 7.783,22 9.449,23 10.553,24 12.074,25 13.33,26 14.792,27 4.231,28 16.127,29 3.679,30 17.566,31 18.945,32 20.377,33 21.779,34 53.986,35 7.231,36 4.231,37 454.22,38 292,39 298.667,40 37.3,41 6.103,42 57.583,43 5.882,44 5.871,45 1.552,46 0.552,47 0.552,48 0.552,49 7.157,50 51.22,51 3.755,52 4.175,53 3.375,55 14.738,56 14.738,57 14.738,58 14.738,59 14.738,60 14.744,61 7.721} {0 CHEMBL96184,1 0.363,2 15,3 14,4 3.907,5 3.17,6 329.958,7 1.324,8 11.616,9 2,10 3.43,11 4.227,12 3.87,13 0.562,14 2.332,15 9.526,16 4.205,17 4.766,18 6.106,19 4.89,20 7.102,21 7.864,22 9.601,23 10.672,24 12.239,25 13.466,26 14.955,27 4.227,28 16.268,29 3.87,30 17.72,31 19.081,32 20.517,33 21.906,34 53.275,35 7.227,36 4.227,37 478.79,38 307,39 313.667,40 37.3,41 5.85,42 55.167,43 5.629,44 5.615,45 0.635,46 -0.366,47 -0.366,48 -0.366,49 5.894,50 34.738,51 3.385,52 3.647,53 3.267,55 13.229,56 13.229,57 13.229,58 13.229,59 13.229,60 13.234,61 6.507} {0 CHEMBL97910,1 0.152,2 15,3 14,4 3.907,5 3.17,6 364.597,7 1.319,8 12.565,9 2,10 3.508,11 4.314,12 3.878,13 0.63,14 2.341,15 9.684,16 4.263,17 4.84,18 6.265,19 4.949,20 7.177,21 7.977,22 9.699,23 10.806,24 12.367,25 13.626,26 15.117,27 4.314,28 16.458,29 3.878,30 17.919,31 19.305,32 20.754,33 22.167,34 56.317,35 7.314,36 4.314,37 533.45,38 340,39 350.303,40 54.37,41 6.046,42 62.333,43 6.18,44 5.939,45 1.476,46 0.46,47 0.466,48 0.46,49 6.21,50 38.567,51 3.504,52 3.84,53 3.341,55 14.15,56 14.15,57 14.15,58 14.15,59 14.15,60 14.099,61 6.364} {0 CHEMBL98142,1 0.149,2 15,3 14,4 3.907,5 3.17,6 368.935,7 1.316,8 13.065,9 2,10 3.542,11 4.314,12 3.878,13 1.096,14 2.344,15 9.754,16 4.277,17 4.848,18 6.291,19 4.963,20 7.182,21 7.977,22 9.701,23 10.806,24 12.368,25 13.627,26 15.118,27 4.314,28 16.459,29 3.878,30 17.92,31 19.307,32 20.756,33 22.169,34 57.462,35 7.314,36 4.314,37 539.68,38 344,39 354.303,40 54.37,41 6.072,42 63.833,43 6.257,44 6.006,45 1.557,46 0.556,47 0.557,48 0.556,49 6.666,50 44.441,51 3.692,52 4.041,53 3.375,55 14.688,56 14.688,57 14.688,58 14.688,59 14.688,60 14.637,61 5} {0 CHEMBL98172,1 0.154,2 15,3 14,4 3.907,5 3.17,6 359.47,7 1.321,8 12.027,9 2,10 3.472,11 4.308,12 3.877,13 0.573,14 2.337,15 9.608,16 4.248,17 4.816,18 6.21,19 4.934,20 7.167,21 7.969,22 9.689,23 10.795,24 12.355,25 13.613,26 15.104,27 4.308,28 16.443,29 3.877,30 17.903,31 19.288,32 20.736,33 22.147,34 54.95,35 7.308,36 4.308,37 524.03,38 334,39 344.303,40 54.37,41 5.982,42 60.833,43 6.08,44 5.831,45 0.999,46 -0.019,47 -0.02,48 -0.019,49 5.754,50 33.109,51 3.404,52 3.633,53 3.305,55 13.713,56 13.713,57 13.713,58 13.713,59 13.713,60 13.662,61 6.672} {0 CHEMBL99325,1 0.319,2 15,3 14,4 3.907,5 3.17,6 356.906,7 1.316,8 12.937,9 2,10 3.538,11 4.326,12 3.88,13 1.148,14 2.344,15 9.754,16 4.29,17 4.864,18 6.317,19 4.977,20 7.199,21 8.005,22 9.721,23 10.833,24 12.391,25 13.655,26 15.145,27 4.326,28 16.49,29 3.88,30 17.951,31 19.341,32 20.791,33 22.207,34 58.315,35 7.326,36 4.326,37 519.85,38 332,39 338.667,40 37.3,41 6.054,42 60.167,43 6.122,44 5.972,45 1.549,46 0.549,47 0.549,48 0.549,49 7.088,50 50.241,51 3.617,52 4.084,53 3.376,55 14.696,56 14.696,57 14.696,58 14.696,59 14.696,60 14.702,61 6.539}