"molecule_id","SpMin1_Bh.p.","SpMin2_Bh.m.","SpMin1_Bh.e.","CATS2D_03_LL","NssCH2","CATS2D_05_DA","SpMin1_Bh.m.","CATS2D_02_LL","CATS2D_08_AL","CATS2D_03_DL","CATS2D_05_DD","C.034","JGI1","SpDiam_AEA.ed.","MATS3m","SdssC","MATS2s","GATS2m","ATS8p","MATS3p","X5v","SpMin1_Bh.i.","CATS2D_01_LL","ATS8e","ATS8i","ATSC8v","SssCH2","ATSC8p","MATS3e","NssNH","SssNH","ATSC6v","SpMin1_Bh.v.","MATS6i","C.002","CATS2D_02_DL","CATS2D_04_DL","StsC","SpMAD_AEA.dm.","SM13_EA.ed.","SM14_EA.ed.","C.043","N.074","nArCN","nCsp","nTB","NtN","NtsC","StN","CATS2D_09_AL","MATS3v","JGI8","Eig01_AEA.ed.","Eig01_EA","Eig01_EA.ed.","SM09_AEA.bo.","SM10_AEA.dm.","SM15_EA.ed.","SpDiam_EA","SpMax_AEA.ed.","SpMax_EA","pXC50"
{1 2.126,2 1.998,3 2.047,4 10,6 1,7 2.126,8 14,9 2,10 5,11 1,12 1,13 0.243,14 6.806,15 -0.221,16 -0.759,17 0.15,18 0.695,19 3.75,20 -0.262,21 1.971,22 2.026,23 12,24 4.571,25 4.771,26 8.26,28 6.774,29 -0.037,30 3,31 8.155,32 7.218,33 2.126,34 0.104,36 5,37 5,39 1.566,40 32.049,41 34.495,51 -0.274,52 0.012,53 7.118,54 3.327,55 11.699,56 3.327,57 11.699,58 36.94,59 5.327,60 7.118,61 3.327,62 7.276}
{0 CHEMBL1908842,1 2.103,2 2.045,3 2.011,4 17,5 9,7 2.135,8 18,9 14,10 3,13 0.189,14 6.357,15 -0.036,16 1.089,17 0.077,18 0.905,19 4.347,20 -0.058,21 3.444,22 1.984,23 14,24 5.236,25 5.509,26 22.404,27 8.225,28 15.101,29 0.173,30 1,31 2.991,32 20.777,33 2.114,34 -0.056,35 6,36 2,37 3,38 1.934,39 1.613,40 30.743,41 33.056,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.981,50 11,51 -0.077,52 0.01,53 6.555,54 3.103,55 10.408,56 3.103,57 10.408,58 35.356,59 5.103,60 6.555,61 3.103,62 8.585}
{0 CHEMBL2037208,1 2.055,2 2,3 1.95,4 10,6 1,7 2.04,8 15,9 4,10 8,11 1,12 1,13 0.225,14 6.731,15 -0.088,16 -0.297,17 0.351,18 0.703,19 3.921,20 -0.182,21 2.483,22 1.925,23 13,24 4.675,25 4.891,26 11.61,28 9.246,29 -0.061,30 3,31 8.696,32 11.124,33 2.051,34 0.151,36 13,37 7,39 1.555,40 32.36,41 34.798,50 2,51 -0.153,52 0.01,53 7.118,54 3.324,55 11.699,56 3.324,57 11.699,58 37.233,59 5.324,60 7.118,61 3.324,62 6.509}
{0 CHEMBL2037209,1 2.067,2 2.002,3 1.958,4 9,6 2,7 2.04,8 13,9 6,10 8,11 1,12 1,13 0.234,14 6.74,15 -0.154,16 -0.357,17 0.352,18 0.686,19 4.163,20 -0.177,21 3.037,22 1.934,23 11,24 4.914,25 5.118,26 13.783,28 11.326,29 -0.094,30 3,31 8.79,32 13.772,33 2.058,34 -0.042,36 13,37 6,39 1.563,40 32.438,41 34.875,50 5,51 -0.178,52 0.008,53 7.127,54 3.343,55 11.756,56 3.343,57 11.756,58 37.309,59 5.343,60 7.127,61 3.343,62 5.377}
{0 CHEMBL2037211,1 2.083,2 2.024,3 1.959,4 9,5 4,6 2,7 2.052,8 13,9 5,10 8,11 1,12 1,13 0.229,14 6.74,15 -0.113,16 -0.281,17 0.352,18 0.764,19 4.268,20 -0.125,21 3.589,22 1.933,23 11,24 5.168,25 5.405,26 16.579,27 2.589,28 13.883,29 -0.068,30 3,31 8.876,32 17.496,33 2.076,34 -0.022,36 13,37 6,39 1.554,40 32.433,41 34.871,50 3,51 -0.126,52 0.012,53 7.127,54 3.342,55 11.755,56 3.342,57 11.755,58 37.305,59 5.342,60 7.127,61 3.342,62 5.432}
{0 CHEMBL2037220,1 2.083,2 2.024,3 1.959,4 9,5 4,6 2,7 2.052,8 13,9 6,10 9,11 1,12 1,13 0.245,14 6.678,15 -0.119,16 -1.72,17 0.338,18 0.727,19 4.339,20 -0.152,21 3.749,22 1.933,23 11,24 5.245,25 5.459,26 16.815,27 2.512,28 14.49,29 -0.069,30 3,31 8.726,32 17.678,33 2.076,34 -0.009,36 14,37 6,39 1.572,40 32.444,41 34.879,50 5,51 -0.148,52 0.012,53 7.127,54 3.342,55 11.755,56 3.342,57 11.755,58 37.312,59 5.342,60 7.127,61 3.342,62 5.119}
{0 CHEMBL2037224,1 2.05,2 1.999,3 1.942,4 9,6 1,7 2.032,8 13,9 4,10 8,11 1,12 1,13 0.232,14 6.729,15 -0.126,16 -0.32,17 0.368,18 0.708,19 3.953,20 -0.155,21 2.453,22 1.915,23 11,24 4.707,25 4.933,26 12.288,28 9.633,29 -0.093,30 4,31 11.102,32 11.485,33 2.045,34 0.003,36 14,37 10,39 1.539,40 32.342,41 34.782,50 2,51 -0.149,52 0.009,53 7.116,54 3.32,55 11.69,56 3.32,57 11.69,58 37.218,59 5.32,60 7.116,61 3.32,62 5.469}
{0 CHEMBL2037226,1 2.059,2 1.972,3 1.955,4 10,6 1,7 2.048,8 12,9 4,10 9,11 1,12 1,13 0.244,14 6.732,15 -0.128,16 -0.6,17 0.309,18 0.646,19 4.056,20 -0.177,21 2.667,22 1.927,23 11,24 4.858,25 5.081,26 12.675,28 10.59,29 -0.073,30 4,31 10.704,32 11.823,33 2.056,34 0.135,36 13,37 9,39 1.556,40 32.382,41 34.817,50 3,51 -0.176,52 0.012,53 7.119,54 3.328,55 11.704,56 3.328,57 11.704,58 37.25,59 5.328,60 7.119,61 3.328,62 5.398}
{0 CHEMBL2158221,1 2.099,2 2.044,3 2.01,4 17,5 8,7 2.135,8 18,9 8,10 4,13 0.145,14 6.356,15 0.066,16 0.989,17 0.085,18 0.939,19 4.102,20 0.029,21 2.947,22 1.983,23 14,24 4.955,25 5.213,26 16.666,27 8.938,28 11.448,29 0.228,30 2,31 6.42,32 15.437,33 2.112,34 -0.069,35 6,36 4,37 4,38 1.936,39 1.609,40 30.669,41 32.991,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.915,50 6,51 0.026,52 0.008,53 6.554,54 3.1,55 10.407,56 3.1,57 10.407,58 35.3,59 5.1,60 6.554,61 3.1,62 8.143}
{0 CHEMBL2158223,1 2.103,2 2.052,3 2.011,4 17,5 10,7 2.137,8 18,9 11,10 3,13 0.157,14 6.418,15 0.012,16 0.944,17 0.068,18 0.942,19 4.266,20 0.004,21 3.405,22 1.984,23 14,24 5.083,25 5.336,26 19.209,27 10.074,28 13.284,29 0.169,30 1,31 3,32 18.52,33 2.116,34 -0.024,35 7,36 2,37 3,38 4.171,39 1.651,40 30.678,41 32.999,42 1,43 2,44 1,45 2,46 2,47 2,48 2,49 17.785,50 10,51 -0.01,52 0.009,53 6.555,54 3.102,55 10.408,56 3.102,57 10.408,58 35.307,59 5.102,60 6.555,61 3.102,62 7.959}
{0 CHEMBL2158224,1 2.106,2 2.055,3 2.012,4 17,5 9,7 2.137,8 19,9 12,10 3,13 0.154,14 6.357,15 -0.008,16 0.97,17 0.08,18 0.948,19 4.371,20 -0.02,21 3.752,22 1.985,23 16,24 5.207,25 5.472,26 22.313,27 9.7,28 15.482,29 0.192,30 1,31 3.028,32 20.627,33 2.117,34 -0.026,35 6,36 2,37 3,38 1.951,39 1.578,40 30.69,41 33.009,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 9.004,50 10,51 -0.036,52 0.009,53 6.555,54 3.102,55 10.408,56 3.102,57 10.408,58 35.314,59 5.102,60 6.555,61 3.102,62 8.31}
{0 CHEMBL2158225,1 2.103,2 2.05,3 2.011,4 17,5 10,7 2.136,8 18,9 10,10 3,13 0.162,14 6.357,15 0.027,16 0.947,17 0.039,18 0.965,19 4.245,20 0.038,21 3.323,22 1.984,23 14,24 5.084,25 5.337,26 19.197,27 9.56,28 13.12,29 0.173,30 1,31 2.997,32 18.578,33 2.116,34 -0.006,35 6,36 2,37 3,38 1.935,39 1.589,40 30.678,41 32.999,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.95,50 8,51 0.012,52 0.009,53 6.555,54 3.102,55 10.408,56 3.102,57 10.408,58 35.307,59 5.102,60 6.555,61 3.102,62 8.328}
{0 CHEMBL2158226,1 2.105,2 2.052,3 2.012,4 17,5 10,7 2.137,8 18,9 10,10 3,13 0.167,14 6.357,15 0.041,16 0.892,17 -0.002,18 0.971,19 4.31,20 0.038,21 3.427,22 1.984,23 14,24 5.136,25 5.38,26 20.143,27 7.891,28 13.798,29 0.168,30 1,31 2.982,32 20.921,33 2.117,34 0.023,35 6,36 2,37 3,38 1.928,39 1.589,40 30.778,41 33.09,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.967,50 8,51 0.019,52 0.009,53 6.555,54 3.103,55 10.408,56 3.103,57 10.408,58 35.389,59 5.103,60 6.555,61 3.103,62 7.678}
{0 CHEMBL2158227,1 2.105,2 2.051,3 2.012,4 17,5 10,7 2.136,8 18,9 12,10 3,13 0.216,14 6.357,15 -0.079,16 0.886,17 0.2,18 1.111,19 4.346,20 -0.014,21 4.2,22 1.985,23 14,24 5.191,25 5.453,26 21.633,27 8.864,28 15.332,30 1,31 2.982,32 20.683,33 2.12,34 -0.059,35 6,36 2,37 3,38 1.927,39 1.651,40 31.051,41 33.365,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.972,50 12,51 -0.047,52 0.011,53 6.555,54 3.108,55 10.408,56 3.108,57 10.408,58 35.67,59 5.108,60 6.555,61 3.108,62 8.509}
{0 CHEMBL2158228,1 2.103,2 2.048,3 2.011,4 17,5 9,7 2.136,8 18,9 12,10 3,13 0.186,14 6.357,15 -0.034,16 0.613,17 0.131,18 0.897,19 4.249,20 0.004,21 3.341,22 1.984,23 14,24 5.087,25 5.339,26 19.004,27 8.321,28 13.004,29 0.145,30 1,31 2.978,32 18.265,33 2.115,34 -0.002,35 6,36 2,37 3,38 1.926,39 1.611,40 30.681,41 33.001,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.953,50 10,51 -0.042,52 0.01,53 6.555,54 3.102,55 10.408,56 3.102,57 10.408,58 35.309,59 5.102,60 6.555,61 3.102,62 7.959}
{0 CHEMBL2158229,1 2.103,2 2.048,3 2.011,4 17,5 9,7 2.136,8 18,9 12,10 3,13 0.186,14 6.357,15 -0.022,16 0.085,17 0.166,18 0.887,19 4.237,20 0.013,21 3.32,22 1.984,23 14,24 5.078,25 5.326,26 18.689,27 7.78,28 12.983,29 0.145,30 1,31 2.964,32 17.334,33 2.115,34 -0.014,35 6,36 2,37 3,38 1.919,39 1.606,40 30.681,41 33.001,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.947,50 10,51 -0.034,52 0.01,53 6.555,54 3.102,55 10.408,56 3.102,57 10.408,58 35.309,59 5.102,60 6.555,61 3.102,62 6.301}
{0 CHEMBL2158230,1 2.105,2 2.054,3 2.012,4 17,5 14,7 2.137,8 18,9 14,10 3,13 0.15,14 6.357,15 -0.034,16 0.994,17 0.052,18 1.027,19 4.48,20 0.029,21 4.079,22 1.984,23 14,24 5.394,25 5.673,26 26.54,27 15.19,28 17.827,29 0.116,30 1,31 3.042,32 22.62,33 2.117,34 0.045,35 6,36 2,37 3,38 1.958,39 1.578,40 30.683,41 33.002,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 9.016,50 11,51 -0.018,52 0.01,53 6.555,54 3.102,55 10.408,56 3.102,57 10.408,58 35.309,59 5.102,60 6.555,61 3.102,62 8.495}
{0 CHEMBL2158231,1 2.105,2 2.047,3 2.012,4 17,5 8,7 2.135,8 19,9 13,10 3,13 0.15,14 6.357,15 0.053,16 0.911,17 0.068,18 0.896,19 4.358,20 -0.036,21 3.634,22 1.985,23 16,24 5.18,25 5.43,26 20.874,27 7.497,28 14.891,29 0.158,30 1,31 2.99,32 20.157,33 2.115,34 -0.033,35 6,36 2,37 3,38 1.933,39 1.617,40 30.94,41 33.254,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 9,50 11,51 -0.013,52 0.009,53 6.555,54 3.105,55 10.409,56 3.105,57 10.409,58 35.551,59 5.105,60 6.555,61 3.105,62 8.357}
{0 CHEMBL2158287,1 2.103,2 2.045,3 2.011,4 17,5 9,7 2.134,8 18,9 12,10 3,13 0.176,14 6.357,15 0.064,16 0.38,17 0.012,18 0.908,19 4.288,20 0.024,21 3.363,22 1.984,23 14,24 5.137,25 5.381,26 19.514,27 6.2,28 13.579,29 0.228,30 1,31 2.945,32 20.148,33 2.114,34 -0.025,35 6,36 2,37 3,38 1.91,39 1.621,40 30.857,41 33.169,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.961,50 9,51 0.012,52 0.009,53 6.555,54 3.104,55 10.409,56 3.104,57 10.409,58 35.465,59 5.104,60 6.555,61 3.104,62 8.638}
{0 CHEMBL2158288,1 2.103,2 2.045,3 2.011,4 17,5 11,7 2.135,8 18,9 12,10 3,13 0.158,14 6.465,15 0.046,16 0.937,17 0.03,18 0.952,19 4.384,20 0.06,21 3.446,22 1.984,23 14,24 5.273,25 5.53,26 22.589,27 8.186,28 15.428,29 0.16,30 2,31 5.93,32 20.473,33 2.114,34 0.027,35 6,36 2,37 3,38 1.926,39 1.591,40 30.735,41 33.049,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.981,50 9,51 0.033,52 0.009,53 6.555,54 3.103,55 10.408,56 3.103,57 10.408,58 35.35,59 5.103,60 6.555,61 3.103,62 8.357}
{0 CHEMBL2158289,1 2.103,2 2.046,3 2.011,4 17,5 11,7 2.135,8 18,9 14,10 3,13 0.179,14 6.357,15 -0.007,16 0.975,17 0.037,18 0.94,19 4.429,20 0.009,21 3.517,22 1.984,23 14,24 5.341,25 5.609,26 24.456,27 8.371,28 16.528,29 0.15,30 1,31 2.984,32 21.784,33 2.114,34 0.005,35 6,36 2,37 3,38 1.929,39 1.597,40 30.745,41 33.059,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.993,50 11,51 -0.024,52 0.01,53 6.555,54 3.103,55 10.408,56 3.103,57 10.408,58 35.359,59 5.103,60 6.555,61 3.103,62 9.194}
{0 CHEMBL2158290,1 2.104,2 2.045,3 2.012,4 17,5 9,7 2.134,8 18,9 14,10 3,13 0.224,14 6.357,15 -0.024,16 0.454,17 0.169,18 1.075,19 4.335,20 0.007,21 3.864,22 1.985,23 14,24 5.179,25 5.43,26 20.698,27 6.274,28 15.006,29 -0.016,30 1,31 2.943,32 20.049,33 2.116,34 -0.059,35 6,36 2,37 3,38 1.908,39 1.677,40 31.205,41 33.527,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.967,50 13,51 -0.03,52 0.011,53 6.555,54 3.155,55 10.409,56 3.155,57 10.409,58 35.838,59 5.155,60 6.555,61 3.155,62 8.167}
{0 CHEMBL2158291,1 2.138,2 2.053,3 2.012,4 17,5 8,7 2.135,8 19,9 14,10 3,13 0.171,14 6.357,15 0.044,16 0.717,17 0.076,18 0.87,19 4.373,20 -0.034,21 3.692,22 1.985,23 16,24 5.215,25 5.461,26 20.997,27 7.119,28 15.158,29 0.105,30 1,31 2.973,32 20.188,33 2.122,34 -0.041,35 6,36 2,37 3,38 1.924,39 1.627,40 30.959,41 33.273,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 9,50 12,51 -0.013,52 0.009,53 6.555,54 3.105,55 10.409,56 3.105,57 10.409,58 35.571,59 5.105,60 6.555,61 3.105,62 8.022}
{0 CHEMBL2158292,1 2.136,2 2.053,3 2.012,4 17,5 8,7 2.135,8 19,9 15,10 3,13 0.171,14 6.357,15 0.04,16 0.789,17 0.076,18 0.87,19 4.368,20 -0.018,21 3.702,22 1.985,23 16,24 5.219,25 5.465,26 20.606,27 7.22,28 14.889,29 0.099,30 1,31 2.976,32 20.727,33 2.122,34 -0.083,35 6,36 2,37 3,38 1.925,39 1.629,40 30.943,41 33.257,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 9,50 11,51 -0.004,52 0.009,53 6.555,54 3.105,55 10.409,56 3.105,57 10.409,58 35.554,59 5.105,60 6.555,61 3.105,62 7.745}
{0 CHEMBL2158293,1 2.103,2 2.045,3 2.011,4 17,5 9,6 2,7 2.135,8 18,9 13,10 4,13 0.162,14 6.357,15 -0.009,16 0.997,17 0.069,18 0.897,19 4.376,20 -0.005,21 3.554,22 1.984,23 14,24 5.229,25 5.487,26 21.7,27 7.905,28 15.09,29 0.084,30 1,31 2.99,32 19.524,33 2.114,34 -0.018,35 7,36 2,37 3,38 1.933,39 1.597,40 30.753,41 33.066,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.998,50 11,51 -0.02,52 0.01,53 6.555,54 3.103,55 10.408,56 3.103,57 10.408,58 35.365,59 5.103,60 6.555,61 3.103,62 7.31}
{0 CHEMBL2158294,1 2.103,2 2.045,3 2.011,4 17,5 9,7 2.135,8 18,9 14,10 3,13 0.183,14 6.357,15 -0.04,16 1.01,17 0.075,18 0.885,19 4.43,20 -0.053,21 3.692,22 1.984,23 14,24 5.261,25 5.511,26 22.534,27 7.925,28 15.681,29 0.084,30 1,31 2.995,32 20.833,33 2.114,34 -0.036,35 7,36 2,37 3,38 1.936,39 1.61,40 30.762,41 33.073,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 9.008,50 12,51 -0.064,52 0.01,53 6.555,54 3.103,55 10.408,56 3.103,57 10.408,58 35.37,59 5.103,60 6.555,61 3.103,62 7.638}
{0 CHEMBL2158295,1 2.104,2 2.048,3 2.011,4 18,5 9,7 2.135,8 20,9 13,10 3,13 0.159,14 6.357,16 1.01,17 0.067,18 0.904,19 4.439,20 0.007,21 3.735,22 1.984,23 16,24 5.266,25 5.518,26 23.213,27 7.925,28 16.435,29 0.088,30 1,31 2.995,32 20.131,33 2.115,34 -0.001,35 7,36 2,37 3,38 1.936,39 1.6,40 30.753,41 33.065,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 9.008,50 11,51 -0.007,52 0.01,53 6.555,54 3.103,55 10.408,56 3.103,57 10.408,58 35.364,59 5.103,60 6.555,61 3.103,62 7.886}
{0 CHEMBL2158296,1 2.104,2 2.049,3 2.011,4 18,5 9,7 2.135,8 20,9 13,10 3,13 0.159,14 6.357,15 -0.006,16 1.034,17 0.063,18 0.909,19 4.43,20 -0.027,21 3.741,22 1.984,23 17,24 5.263,25 5.517,26 22.804,27 8.001,28 16.094,29 0.108,30 1,31 2.996,32 20.694,33 2.115,34 -0.062,35 7,36 2,37 3,38 1.936,39 1.6,40 30.753,41 33.065,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 9.008,50 10,51 -0.033,52 0.01,53 6.555,54 3.103,55 10.408,56 3.103,57 10.408,58 35.364,59 5.103,60 6.555,61 3.103,62 8.509}
{0 CHEMBL2158297,1 2.104,2 2.049,3 2.011,4 17,5 9,7 2.135,8 21,9 14,10 3,13 0.159,14 6.357,15 -0.01,16 1.048,17 0.065,18 0.909,19 4.432,20 -0.012,21 3.745,22 1.984,23 17,24 5.282,25 5.541,26 23.284,27 8.042,28 16.344,29 0.1,30 1,31 2.997,32 20.475,33 2.115,34 0.011,35 7,36 2,37 3,38 1.936,39 1.6,40 30.753,41 33.065,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 9.009,50 10,51 -0.025,52 0.01,53 6.555,54 3.103,55 10.408,56 3.103,57 10.408,58 35.364,59 5.103,60 6.555,61 3.103,62 8.328}
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{0 CHEMBL256712,1 2.102,2 2.045,3 2.011,4 17,5 8,7 2.135,8 18,9 12,10 3,13 0.176,14 6.357,15 -0.003,16 1.047,17 0.099,18 0.868,19 4.223,20 0.03,21 3.211,22 1.984,23 14,24 5.055,25 5.298,26 18.169,27 7.858,28 12.723,29 0.094,30 1,31 2.978,32 17.75,33 2.114,34 -0.008,35 6,36 2,37 3,38 1.927,39 1.619,40 30.708,41 33.024,42 1,43 1,44 1,45 1,46 1,47 1,48 1,49 8.944,50 9,51 0.001,52 0.01,53 6.555,54 3.103,55 10.408,56 3.103,57 10.408,58 35.328,59 5.103,60 6.555,61 3.103,62 8.252}
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{0 CHEMBL451918,1 2.096,2 2.024,3 1.962,4 11,5 11,6 1,7 2.066,8 18,9 11,10 2,13 0.17,14 6.782,15 -0.017,16 -1.011,17 0.03,18 0.921,19 4.491,20 -0.058,21 4.068,22 1.935,23 13,24 5.286,25 5.522,26 21.929,27 9.521,28 14.988,29 -0.026,30 2,31 5.87,32 18.97,33 2.078,34 0.052,35 4,36 3,37 3,39 1.552,40 32.005,41 34.443,50 9,51 -0.038,52 0.01,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.869,59 5.296,60 6.918,61 3.296,62 7.252}
{0 CHEMBL451931,1 2.101,2 2.024,3 1.976,4 15,5 9,7 2.11,8 21,9 15,10 2,13 0.163,14 6.688,15 0.016,16 -1.148,17 0.019,18 0.901,19 4.388,20 -0.031,21 4.125,22 1.944,23 15,24 5.131,25 5.333,26 17.951,27 8.254,28 12.952,29 0.033,30 2,31 5.524,32 19.664,33 2.098,34 -0.001,35 5,36 3,37 3,39 1.588,40 32.038,41 34.469,50 11,51 -0.011,52 0.009,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.891,59 5.296,60 6.918,61 3.296,62 9}
{0 CHEMBL452965,1 2.101,2 2.024,3 1.975,4 15,5 8,7 2.108,8 21,9 17,10 2,13 0.181,14 6.687,15 -0.037,16 -1.99,17 0.126,18 0.844,19 4.38,20 -0.057,21 4.123,22 1.944,23 15,24 5.124,25 5.321,26 17.167,27 6.578,28 12.737,29 0.02,30 2,31 5.48,32 18.193,33 2.097,34 -0.008,35 5,36 3,37 3,39 1.6,40 32.038,41 34.47,50 13,51 -0.058,52 0.01,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.891,59 5.296,60 6.918,61 3.296,62 7.638}
{0 CHEMBL455591,1 2.095,2 2.023,3 1.962,4 11,5 9,7 2.067,8 19,9 11,10 2,13 0.202,14 6.687,15 -0.079,16 -1.229,17 0.144,18 0.812,19 4.401,20 -0.062,21 3.993,22 1.934,23 13,24 5.187,25 5.404,26 18.934,27 5.288,28 13.972,29 -0.095,30 2,31 5.433,32 16.891,33 2.077,34 0.025,35 6,36 3,37 3,39 1.59,40 32.328,41 34.752,50 11,51 -0.058,52 0.01,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 37.169,59 5.296,60 6.918,61 3.296,62 7.921}
{0 CHEMBL472403,1 2.095,2 2.023,3 1.962,4 11,5 9,7 2.06,8 18,9 11,10 2,13 0.159,14 6.72,15 -0.002,16 -0.77,17 0.041,18 0.903,19 4.355,20 -0.051,21 3.649,22 1.935,23 13,24 5.159,25 5.394,26 18.915,27 8.815,28 13.283,29 -0.047,30 2,31 5.843,32 16.925,33 2.075,34 0.12,35 4,36 3,37 3,39 1.563,40 32.002,41 34.439,50 9,51 -0.024,52 0.01,53 6.918,54 3.296,55 11.618,56 3.296,57 11.618,58 36.866,59 5.296,60 6.918,61 3.296,62 7.26}
{0 CHEMBL489298,1 2.099,2 2.024,3 1.973,4 15,5 7,7 2.105,8 21,9 15,10 3,13 0.151,14 6.72,15 0.044,16 -1.118,17 0.051,18 0.875,19 4.271,20 -0.05,21 3.75,22 1.942,23 15,24 5.008,25 5.208,26 15.203,27 7.586,28 11.135,29 0.039,30 3,31 8.935,32 16.304,33 2.093,34 -0.055,35 5,36 5,37 4,39 1.601,40 32.035,41 34.467,50 11,51 -0.006,52 0.009,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.889,59 5.296,60 6.918,61 3.296,62 8.959}
{0 CHEMBL489684,1 2.103,2 2.063,3 1.977,4 14,5 5,7 2.109,8 17,9 13,10 2,13 0.179,14 6.685,15 0.012,16 -1.164,17 0.059,18 0.86,19 4.246,20 -0.077,21 3.534,22 1.946,23 13,24 5.016,25 5.23,26 15.833,27 5.469,28 11.276,29 0.029,30 2,31 5.493,32 17.179,33 2.098,34 -0.063,35 3,36 3,37 3,39 1.584,40 31.98,41 34.418,50 7,51 -0.038,52 0.011,53 6.916,54 3.291,55 11.609,56 3.291,57 11.609,58 36.845,59 5.291,60 6.916,61 3.291,62 9.222}
{0 CHEMBL489881,1 2.104,2 2.063,3 1.978,4 13,5 5,7 2.109,8 17,9 15,10 2,13 0.179,14 6.686,15 0.012,16 -1.159,17 0.06,18 0.86,19 4.279,20 -0.077,21 3.584,22 1.946,23 13,24 5.054,25 5.265,26 16.646,27 5.412,28 11.835,29 0.029,30 2,31 5.502,32 17.997,33 2.098,34 -0.08,35 3,36 3,37 3,39 1.584,40 31.99,41 34.428,50 8,51 -0.038,52 0.01,53 6.917,54 3.293,55 11.616,56 3.293,57 11.616,58 36.856,59 5.293,60 6.917,61 3.293,62 8.699}
{0 CHEMBL489883,1 2.107,2 2.101,3 1.973,4 10,5 9,7 2.11,8 14,9 12,10 2,13 0.162,14 6.718,15 0.034,16 -0.94,17 0.077,18 0.919,19 4.197,20 -0.068,21 4.118,22 1.939,23 11,24 5.081,25 5.312,26 16.482,27 10,28 11.159,29 0.04,30 2,31 5.559,32 18.813,33 2.102,34 -0.112,35 7,36 3,37 3,39 1.591,40 31.977,41 34.416,50 4,51 -0.021,52 0.009,53 6.916,54 3.29,55 11.609,56 3.29,57 11.609,58 36.843,59 5.29,60 6.916,61 3.29,62 8.602}
{0 CHEMBL490080,1 2.104,2 2.051,3 1.951,4 6,5 11,7 2.102,8 11,9 8,10 2,13 0.15,14 6.718,15 0.047,16 -0.94,17 0.075,18 0.939,19 4.222,20 -0.059,21 3.642,22 1.916,23 10,24 5.133,25 5.377,26 17.812,27 12.563,28 11.961,29 0.038,30 2,31 5.543,32 18.387,33 2.094,34 -0.065,35 8,36 3,37 3,39 1.573,40 31.943,41 34.388,50 4,51 -0.008,52 0.008,53 6.916,54 3.29,55 11.609,56 3.29,57 11.609,58 36.821,59 5.29,60 6.916,61 3.29,62 7.943}
{0 CHEMBL491078,1 2.091,2 1.926,3 1.956,4 7,5 3,6 1,7 2.025,8 12,9 9,10 1,13 0.171,14 6.687,15 0.004,16 -1.2,17 0.029,18 0.79,19 4.12,20 -0.117,21 2.68,22 1.93,23 9,24 4.861,25 5.044,26 12.297,27 3.149,28 9.66,29 -0.013,30 2,31 5.308,32 11.264,33 2.066,34 -0.088,35 3,36 2,37 2,39 1.608,40 32.003,41 34.441,50 13,51 -0.061,52 0.01,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.868,59 5.296,60 6.918,61 3.296,62 7.076}
{0 CHEMBL492809,1 2.1,2 2.024,3 1.975,4 15,5 7,7 2.109,8 21,9 15,10 2,13 0.17,14 6.687,15 -0.012,16 -1.115,17 0.063,18 0.865,19 4.328,20 -0.102,21 3.988,22 1.944,23 15,24 5.08,25 5.289,26 16.982,27 7.774,28 12.224,29 0.03,30 2,31 5.54,32 17.251,33 2.097,34 -0.032,35 5,36 3,37 3,39 1.602,40 32.037,41 34.468,50 11,51 -0.066,52 0.01,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.89,59 5.296,60 6.918,61 3.296,62 9.222}
{0 CHEMBL505830,1 2.095,2 2.023,3 1.962,4 11,5 9,7 2.066,8 18,9 13,10 2,13 0.174,14 6.687,15 -0.048,16 -1.122,17 0.055,18 0.897,19 4.422,20 -0.097,21 3.978,22 1.934,23 13,24 5.215,25 5.445,26 20.293,27 9.72,28 14.081,29 0.009,30 2,31 5.534,32 17.844,33 2.077,34 0.002,35 4,36 3,37 3,39 1.585,40 32.005,41 34.442,50 11,51 -0.079,52 0.01,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.869,59 5.296,60 6.918,61 3.296,62 8.886}
{0 CHEMBL507619,1 2.096,2 2.024,3 1.962,4 11,5 10,7 2.066,8 18,9 13,10 2,13 0.174,14 6.687,15 -0.008,16 -0.694,17 0.083,18 0.897,19 4.478,20 -0.062,21 4.045,22 1.935,23 13,24 5.259,25 5.499,26 21.902,27 10.247,28 14.867,29 -0.046,30 2,31 6.054,32 19.041,33 2.078,34 0.053,35 4,36 4,37 3,39 1.551,40 32.005,41 34.442,50 9,51 -0.031,52 0.01,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.869,59 5.296,60 6.918,61 3.296,62 7.347}
{0 CHEMBL508935,1 2.095,2 2.022,3 1.962,4 11,5 8,7 2.06,8 18,9 15,10 2,13 0.181,14 6.687,15 -0.053,16 -1.02,17 0.042,18 0.851,19 4.411,20 -0.104,21 3.873,22 1.934,23 13,24 5.203,25 5.422,26 19.137,27 6.919,28 13.711,29 0.009,30 2,31 5.482,32 16.751,33 2.076,34 -0.001,35 4,36 3,37 3,39 1.606,40 32.015,41 34.45,50 11,51 -0.089,52 0.01,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.875,59 5.296,60 6.918,61 3.296,62 8.62}
{0 CHEMBL509044,1 2.095,2 2.023,3 1.962,4 11,5 9,7 2.066,8 19,9 13,10 4,13 0.188,14 6.427,15 -0.052,16 -1.093,17 0.087,18 0.882,19 4.528,20 -0.073,21 4.062,22 1.934,23 13,24 5.344,25 5.578,26 22.558,27 9.712,28 15.54,29 -0.035,30 2,31 5.683,32 19.178,33 2.077,34 0.043,35 4,36 3,37 3,39 1.597,40 32.005,41 34.443,50 15,51 -0.066,52 0.011,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.869,59 5.296,60 6.918,61 3.296,62 8.268}
{0 CHEMBL511484,1 2.096,2 2.024,3 1.962,4 11,5 9,7 2.066,8 18,9 11,10 2,13 0.178,14 6.461,15 -0.026,16 -0.758,17 0.074,18 0.889,19 4.411,20 -0.101,21 3.976,22 1.935,23 13,24 5.212,25 5.459,26 20.599,27 9.81,28 13.994,29 -0.04,30 2,31 5.864,32 18.071,33 2.078,34 0.102,35 4,36 3,37 3,39 1.56,40 32.002,41 34.439,50 9,51 -0.065,52 0.01,53 6.918,54 3.296,55 11.618,56 3.296,57 11.618,58 36.866,59 5.296,60 6.918,61 3.296,62 7.585}
{0 CHEMBL514153,1 2.09,2 2.021,3 1.957,4 10,5 4,7 2.044,8 18,9 11,10 2,13 0.149,14 6.72,15 0.034,16 -1.115,17 0.024,18 0.84,19 4.135,20 -0.138,21 2.765,22 1.931,23 14,24 4.877,25 5.071,26 12.969,27 3.75,28 10.075,29 0.052,30 2,31 5.446,32 11.272,33 2.068,34 0.023,35 3,36 2,37 4,39 1.608,40 31.999,41 34.438,50 11,51 -0.068,52 0.012,53 6.918,54 3.295,55 11.619,56 3.295,57 11.619,58 36.866,59 5.295,60 6.918,61 3.295,62 6.523}
{0 CHEMBL521580,1 2.114,2 2.109,3 1.975,4 14,5 8,7 2.131,8 19,9 12,10 2,13 0.214,14 6.688,15 -0.079,16 -0.954,17 0.096,18 0.874,19 4.361,20 -0.178,21 4.509,22 1.941,23 13,24 5.218,25 5.454,26 19.416,27 8.627,28 12.919,29 0.023,30 2,31 5.586,32 20.059,33 2.112,34 -0.007,35 6,36 3,37 3,39 1.611,40 32.311,41 34.737,50 10,51 -0.146,52 0.014,53 6.919,54 3.305,55 11.617,56 3.305,57 11.617,58 37.154,59 5.305,60 6.919,61 3.305,62 9}
{0 CHEMBL522834,1 2.095,2 2.022,3 1.961,4 11,5 9,7 2.06,8 18,9 13,10 2,13 0.156,14 6.72,15 -0.026,16 -1.134,17 0.022,18 0.913,19 4.366,20 -0.047,21 3.652,22 1.934,23 13,24 5.162,25 5.38,26 18.58,27 8.725,28 13.369,29 -0.006,30 2,31 5.513,32 16.688,33 2.075,34 0.013,35 4,36 3,37 3,39 1.586,40 32.005,41 34.442,50 11,51 -0.039,52 0.009,53 6.918,54 3.296,55 11.62,56 3.296,57 11.62,58 36.869,59 5.296,60 6.918,61 3.296,62 9.046}
{0 CHEMBL523802,1 2.088,2 1.974,3 1.955,4 7,5 6,7 2.026,8 13,9 10,10 1,13 0.152,14 6.828,15 0.149,16 -1.068,17 0.061,18 0.828,19 4.062,20 -0.014,21 2.461,22 1.929,23 10,24 4.855,25 5.058,26 13.707,27 6.04,28 9.902,29 0.067,30 2,31 5.426,32 12.003,33 2.064,34 -0.014,35 5,36 2,37 3,39 1.607,40 31.998,41 34.437,50 9,51 0.072,52 0.012,53 6.918,54 3.295,55 11.619,56 3.295,57 11.619,58 36.865,59 5.295,60 6.918,61 3.295,62 6.523}