"molecule_id","N.071","CATS2D_06_AP","SaaS","nArNR2","nThiophenes","CATS2D_05_AP","NaaS","SsssN","nArCONH2","CATS2D_07_PL","CATS2D_02_AP","GATS6s","C.030","nPyrimidines","CATS2D_06_AA","C.029","P_VSA_s_3","Eta_L","CATS2D_08_PL","SpMin4_Bh.s.","Eig01_EA.bo.","SM11_AEA.ri.","SpDiam_EA.bo.","SpMax_EA.bo.","S.107","Eig04_EA.ed.","SM13_AEA.dm.","ATS3m","SpMax4_Bh.m.","CATS2D_03_PL","N.075","NaaN","X2v","Eig06_AEA.dm.","CATS2D_06_DL","CATS2D_00_DD","CATS2D_00_DP","CATS2D_00_PP","NsNH2","C.006","GATS6e","ZM1Mad","SpMax4_Bh.v.","Eta_C_A","Eta_C","SpMax7_Bh.m.","ZM2Mad","CATS2D_07_DL","SpMax4_Bh.p.","SaaN","ATS5m","nArNHR","piPC10","TPC","X5A","SpMax1_Bh.p.","SpMin4_Bh.m.","MATS2p","ATSC6m","ATSC3p","Eig07_AEA.dm.","X4v","MATS1s","IC2","ATS4m","nCrt","Wap","CATS2D_02_DL","SpMin5_Bh.s.","X4sol","SpDiam_AEA.bo.","MWC10","Eig04_EA","SM12_AEA.bo.","X3v","Hypnotic.80","ATS2m","ATSC3m","MATS5i","X4A","SpMin4_Bh.e.","Eig04_AEA.ed.","X5v","SpMax3_Bh.m.","MATS1m","ATS1m","MPC07","SssCH2","SpDiam_AEA.ri.","TWC","MATS6s","CATS2D_03_DL","SsNH2","SpMin4_Bh.i.","SpMin1_Bh.s.","SpMAD_AEA.dm.","X3Av","nN","CATS2D_04_DD","nCrs","ATS3p","ATSC7m","MATS6e","MPC06","C.034","ATS8m","Eig06_AEA.ed.","CATS2D_05_DL","ATSC5p","P_VSA_i_4","SsssCH","nCsp3","GGI4","MATS5e","MATS4i","SM12_EA.bo.","X1v","nCIR","ATS2p","MATS2i","Eig01_AEA.bo.","SpMax_AEA.bo.","X3A","CATS2D_04_PL","ATSC4p","SpMax1_Bh.m.","SpMax6_Bh.m.","SM15_EA.bo.","D.Dtr09","ATS2i","GATS2s","MPC10","MW","SpMax6_Bh.v.","ON1V","pXC50"
{10 2,11 1,12 1.017,17 22.968,18 4.125,20 0.61,21 4.586,22 4.586,23 7.586,24 4.586,26 4.809,27 4.809,28 3.476,29 3.127,30 1,33 4.41,34 1.371,35 2,36 1,37 1,38 1,39 1,41 0.931,42 93.295,43 3.095,44 0.735,45 11.766,46 2.238,47 111.992,48 2,49 3.097,51 3.056,53 6.699,54 6.494,55 0.069,56 4.083,57 1.41,58 -0.056,59 13.24,60 6.557,61 1.217,62 2.699,63 -0.071,64 4.174,65 3.377,66 1,67 4592,68 5,69 0.272,70 5.486,71 5.61,72 11.769,73 1.682,74 1.682,75 3.458,76 1,77 3.435,78 17.236,79 -0.032,80 0.106,81 1.21,82 4.769,83 1.99,84 3.269,85 0.019,86 3.047,87 4.394,88 2.959,89 5.264,90 12.278,91 0.01,92 5,93 5.445,94 1.144,95 1.408,96 1.57,97 0.093,98 2,99 1,100 3,101 3.663,102 9.675,103 -0.02,104 4.277,105 2,106 0.603,107 3.765,108 2,109 5.628,110 49.683,111 -0.129,112 4,113 0.751,114 -0.167,116 18.309,117 5.659,118 6,119 3.547,120 -0.092,121 4.664,122 4.664,123 0.166,124 2,125 6.303,126 4.122,127 2.565,128 22.851,129 78.016,130 4.215,131 0.399,132 4.043,133 214.29,134 2.54,135 1.896,136 4.606}
{0 CHEMBL1140,9 1,11 1,12 1.519,17 7.89,18 1.459,21 3.651,22 3.651,23 6.651,24 3.651,26 2.136,27 2.136,28 2.533,29 2.468,30 1,31 1,32 1,33 1.606,34 -0.689,36 1,37 1,38 1,39 1,41 1.371,42 44.629,43 2.399,44 0.365,45 3.282,46 0.645,47 46.993,49 2.388,50 3.705,51 1.433,54 4.331,55 0.104,56 3.773,57 0.944,58 -0.051,59 1.767,60 1.874,61 -1,62 0.509,63 -0.181,64 3.507,65 2.155,67 239,68 1,70 1.801,71 4.642,72 9.957,73 1,74 1,75 0.946,77 2.658,78 5.238,79 0.023,80 0.15,81 0.61,82 3.247,83 0.276,84 2.626,85 -0.04,86 2.43,87 1.609,89 4.774,90 10.565,91 -0.337,92 1,93 4.935,94 0.508,95 0.955,96 1.501,97 0.079,98 2,101 2.523,102 0.705,103 -0.284,104 1.946,107 1.555,109 0.872,110 49.683,113 0.191,114 -0.19,115 0.016,116 15.641,117 2.503,118 1,119 2.586,120 -0.006,121 4.109,122 4.109,123 0.216,124 1,125 1.368,126 3.834,127 0.97,128 19.373,130 3.328,131 0.527,133 122.14,134 1.064,135 0.71,136 4.725}
{0 CHEMBL115600,10 2,11 1,12 1.009,17 26.153,18 4.479,19 1,20 0.618,21 4.607,22 4.607,23 7.607,24 4.607,26 5.765,27 5.765,28 3.55,29 3.194,30 1,33 4.913,34 1.441,35 2,36 1,37 1,38 1,39 1,41 1.057,42 99.295,43 3.153,44 0.809,45 13.752,46 2.438,47 118.992,48 2,49 3.142,51 3.206,53 6.822,54 6.629,55 0.068,56 4.092,57 1.487,58 0.033,59 15.076,60 7.183,61 1.259,62 2.861,63 -0.079,64 4.393,65 3.458,66 1,67 5387,68 5,69 0.605,70 5.698,71 5.623,72 11.852,73 1.944,74 1.944,75 3.706,76 1,77 3.5,78 18.591,79 -0.057,80 0.104,81 1.247,82 4.967,83 2.177,84 3.304,85 0.023,86 3.101,87 4.511,88 2.957,89 5.273,90 12.36,91 -0.03,92 5,93 5.475,94 1.186,95 1.41,96 1.579,97 0.095,98 2,99 1,100 3,101 3.76,102 12.739,103 -0.109,104 4.382,105 2,106 1.577,107 3.837,108 3,109 6.407,110 49.683,111 -0.133,112 5,113 1.022,114 -0.125,115 0.013,116 18.371,117 6.07,118 6,119 3.625,120 -0.02,121 4.676,122 4.676,123 0.166,124 2,125 7.366,126 4.129,127 2.664,128 22.922,129 85.571,130 4.321,131 0.38,132 4.22,133 228.32,134 2.61,135 2.09,136 4.939}
{0 CHEMBL1254032,12 0.996,17 25.855,18 7.399,20 0.925,21 3.24,22 3.24,23 5.573,24 3.24,26 5.184,27 5.184,28 3.86,29 3.506,33 6.624,34 2.22,35 3,40 1,41 0.974,42 146.321,43 3.383,44 1.127,45 29.302,46 2.919,47 143.756,48 2,49 3.402,51 3.93,53 3.714,54 5.864,55 0.094,56 3.696,57 1.726,58 -0.121,59 37.439,60 8.517,61 2.004,62 2.113,63 -0.071,64 4.43,65 3.842,67 1921,68 4,69 0.73,70 4.609,71 5.02,72 11.121,73 2.233,74 2.233,75 3.558,77 3.843,78 34.587,79 -0.094,80 0.141,81 1.503,82 4.67,83 1.268,84 3.624,85 -0.066,86 3.503,87 3.466,88 2.148,89 4.913,90 11.708,91 -0.087,92 4,94 1.448,95 1.338,96 1.573,97 0.111,98 4,101 3.896,102 37.873,103 -0.043,104 3.466,106 3.913,107 4.242,108 4,109 9.529,110 70.818,111 -2.788,112 11,113 1.36,114 0.187,115 -0.002,116 14.847,117 8.796,119 3.752,120 -0.274,121 4.069,122 4.069,123 0.22,125 9.016,126 3.828,127 3.233,128 18.219,130 4.779,131 0.466,132 3.091,133 388.55,134 3.123,135 3.188,136 5.009}
{0 CHEMBL1254033,12 0.995,17 32.145,18 7.417,20 0.928,21 3.24,22 3.24,23 5.573,24 3.24,26 5.184,27 5.184,28 3.958,29 3.534,33 7.335,34 2.217,35 3,40 1,41 0.974,42 199.332,43 3.392,44 1.14,45 29.635,46 3.085,47 159.373,48 2,49 3.437,51 4.016,53 3.714,54 5.864,55 0.094,56 3.705,57 1.715,58 -0.09,59 43.707,60 9.113,61 2.004,62 2.223,63 -0.064,64 4.43,65 3.936,67 1921,68 4,69 0.748,70 4.711,71 5.02,72 11.121,73 2.233,74 2.233,75 3.713,77 4.01,78 42.303,79 -0.09,80 0.141,81 1.503,82 4.67,83 1.345,84 3.624,85 -0.075,86 3.623,87 3.466,88 2.295,89 4.913,90 11.708,91 -0.084,92 4,94 1.451,95 1.338,96 1.539,97 0.116,98 4,101 3.917,102 44.455,103 -0.045,104 3.466,106 4.075,107 4.242,108 4,109 10.082,110 52.807,111 -2.757,112 11,113 1.36,114 0.185,115 -0.001,116 14.847,117 9.287,119 3.771,120 -0.265,121 4.069,122 4.069,123 0.22,125 9.551,126 6.937,127 3.26,128 18.219,130 4.777,131 0.469,132 3.091,133 435.44,134 3.128,135 3.188,136 5.143}
{0 CHEMBL1254035,12 1.798,17 32.145,18 7.051,20 0.963,21 3.492,22 3.492,23 6.492,24 3.492,26 5.752,27 5.752,28 3.977,29 3.667,33 7.897,34 2.156,35 4,40 2,41 1.698,42 214.51,43 3.461,44 0.901,45 26.14,46 3.11,47 179.687,48 3,49 3.532,51 4.013,53 5.312,54 6.581,55 0.095,56 3.858,57 1.734,58 -0.079,59 36.565,60 11.555,61 1.745,62 2.838,63 -0.038,64 4.432,65 3.942,67 5780,68 3,69 0.751,70 6.746,71 5.013,72 11.296,73 2.234,74 2.234,75 4.401,77 4.077,78 39.747,79 0.032,80 0.139,81 1.557,82 4.939,83 1.838,84 3.823,85 -0.064,86 3.73,87 3.912,88 2.96,89 4.909,90 11.885,91 -0.19,92 4,94 1.507,95 1.336,96 1.464,97 0.107,98 3,101 4.058,102 38.351,103 -0.229,104 3.85,106 4.088,107 4.096,108 5,109 10.759,110 52.807,111 -0.68,112 7,113 1.262,114 0.145,115 -0.039,116 15.956,117 10.513,118 2,119 3.962,120 -0.126,121 4.064,122 4.064,123 0.209,125 11.137,126 6.937,127 3.311,128 19.378,130 4.766,131 0.543,132 3.932,133 460.48,134 3.122,135 3.276,136 5.569}
{0 CHEMBL1254217,12 0.967,17 33.233,18 7.536,20 0.94,21 3.246,22 3.246,23 5.246,24 3.246,26 5.184,27 5.184,28 3.874,29 3.493,33 6.307,34 2.22,35 3,40 1,41 0.958,42 138.342,43 3.385,44 1.079,45 29.125,46 3.027,47 143.38,48 2,49 3.365,51 3.929,53 3.584,54 5.938,55 0.092,56 3.695,57 1.752,58 -0.146,59 38.862,60 8.162,61 2.005,62 2.27,63 -0.044,64 4.155,65 3.865,67 2126,68 6,69 0.712,70 4.87,71 5.034,72 11.172,73 2.233,74 2.233,75 3.738,77 3.804,78 34.628,79 -0.099,80 0.143,81 1.513,82 4.673,83 1.261,84 3.592,85 -0.015,86 3.497,87 3.526,88 1.992,89 4.922,90 11.758,91 -0.07,92 5,94 1.456,95 1.342,96 1.546,97 0.11,98 5,101 3.925,102 37.652,103 -0.036,104 3.526,106 3.901,107 4.31,108 4,109 9.314,110 90.054,111 -2.416,112 12,113 1.36,114 0.124,115 -0.012,116 14.821,117 8.919,119 3.781,120 -0.217,121 4.074,122 4.074,123 0.221,125 8.549,126 3.796,127 3.24,128 18.219,130 4.885,131 0.51,132 3.219,133 385.53,134 3.149,135 3.479,136 4.222}
{0 CHEMBL1254304,12 0.936,17 33.233,18 8.847,20 1.014,21 3.505,22 3.505,23 5.505,24 3.505,26 7.528,27 7.528,28 4.048,29 3.533,33 8.33,34 2.5,35 3,40 1,41 0.924,42 156.342,43 3.493,44 1.222,45 36.673,46 3.074,47 165.876,48 2,49 3.492,51 4.005,53 3.871,54 6.144,55 0.091,56 3.718,57 1.858,58 -0.038,59 44.118,60 10.576,61 2.219,62 2.473,63 -0.05,64 4.098,65 3.966,67 2879,68 6,69 0.929,70 5.201,71 5.347,72 11.401,73 2.527,74 2.527,75 4.331,77 3.94,78 40.46,79 -0.104,80 0.141,81 1.638,82 5.746,83 1.404,84 3.638,85 -0.012,86 3.598,87 3.611,88 1.949,89 5.317,90 11.981,91 -0.05,92 8,94 1.577,95 1.343,96 1.6,97 0.108,98 5,101 4.142,102 43.073,103 -0.011,104 3.611,106 3.981,107 4.421,108 4,109 10.974,110 90.054,111 -2.444,112 15,113 1.52,114 0.137,115 0.116,116 15.61,117 10.169,119 3.97,120 -0.106,121 4.374,122 4.374,123 0.221,125 10.416,126 3.804,127 3.266,128 19.239,130 5.038,131 0.504,132 3.526,133 427.62,134 3.173,135 4.042,136 4.18}
{0 CHEMBL1254380,12 0.934,17 38.905,18 8.272,20 1.004,21 3.246,22 3.246,23 5.678,24 3.246,26 6.547,27 6.547,28 3.981,29 3.526,33 7.245,34 2.521,35 2,40 1,41 0.892,42 153.943,43 3.482,44 1.119,45 33.58,46 3.117,47 160.232,48 1,49 3.475,51 4.017,53 3.951,54 6.144,55 0.092,56 3.708,57 1.839,58 -0.069,59 41.695,60 9.574,61 2.223,62 2.484,63 -0.043,64 4.522,65 3.993,67 2931,68 6,69 0.925,70 5.733,71 5.038,72 11.276,73 2.494,74 2.494,75 3.998,77 3.904,78 36.274,79 -0.031,80 0.147,81 1.617,82 5.203,83 1.349,84 3.631,85 -0.004,86 3.599,87 3.611,88 1.84,89 4.922,90 11.863,91 -0.058,92 5,94 1.567,95 1.342,96 1.557,97 0.105,98 4,101 4.041,102 41.788,103 -0.011,104 3.611,106 3.984,107 4.331,108 4,109 9.9,110 72.043,111 -2.605,112 13,113 1.44,114 0.031,115 -0.04,116 15.166,117 9.859,119 3.891,120 -0.159,121 4.074,122 4.074,123 0.218,125 9.97,126 3.799,127 3.265,128 18.592,130 4.968,131 0.513,132 3.466,133 426.58,134 3.175,135 3.792,136 4.161}
{0 CHEMBL1254458,12 0.981,17 36.418,18 8.326,20 1.014,21 3.246,22 3.246,23 5.678,24 3.246,26 6.547,27 6.547,28 3.978,29 3.534,33 7.336,34 2.521,35 3,40 1,41 0.967,42 152.342,43 3.495,44 1.125,45 33.748,46 3.128,47 158.879,48 2,49 3.494,51 4.012,53 3.951,54 6.144,55 0.092,56 3.709,57 1.858,58 -0.095,59 41.884,60 9.752,61 2.22,62 2.53,63 -0.047,64 4.389,65 3.993,67 2931,68 6,69 0.928,70 5.733,71 5.038,72 11.276,73 2.494,74 2.494,75 4.083,77 3.898,78 37.351,79 -0.03,80 0.147,81 1.638,82 5.203,83 1.362,84 3.638,85 -0.013,86 3.593,87 3.611,88 1.899,89 4.922,90 11.863,91 -0.068,92 6,94 1.578,95 1.342,96 1.55,97 0.107,98 5,101 4.064,102 42.013,103 -0.03,104 3.611,106 3.977,107 4.331,108 4,109 10.103,110 90.054,111 -2.454,112 13,113 1.44,114 0.025,115 -0.034,116 15.166,117 9.997,119 3.916,120 -0.155,121 4.074,122 4.074,123 0.218,125 9.955,126 3.801,127 3.271,128 18.592,130 4.988,131 0.507,132 3.466,133 425.6,134 3.177,135 3.896,136 4.638}
{0 CHEMBL1254459,12 0.966,17 32.623,18 7.961,20 0.999,21 3.24,22 3.24,23 5.672,24 3.24,26 6.547,27 6.547,28 3.935,29 3.514,33 7.06,34 2.521,35 3,40 1,41 0.951,42 149.168,43 3.473,44 1.101,45 31.916,46 3.099,47 153.903,48 2,49 3.466,51 3.984,53 3.892,54 6.078,55 0.094,56 3.707,57 1.834,58 -0.133,59 38.471,60 9.214,61 2.219,62 2.31,63 -0.062,64 4.458,65 3.943,67 2682,68 6,69 0.923,70 5.37,71 5.032,72 11.23,73 2.488,74 2.488,75 3.814,77 3.878,78 35.594,79 -0.026,80 0.145,81 1.61,82 5.203,83 1.322,84 3.624,85 -0.024,86 3.558,87 3.555,88 1.717,89 4.914,90 11.819,91 -0.087,92 6,94 1.557,95 1.342,96 1.557,97 0.106,98 4,101 4.005,102 40.204,103 -0.047,104 3.555,106 3.934,107 4.326,108 4,109 9.248,110 72.043,111 -2.921,112 12,113 1.44,114 0.042,115 -0.025,116 15.126,117 9.47,119 3.859,120 -0.213,121 4.069,122 4.069,123 0.217,125 9.504,126 3.797,127 3.256,128 18.547,130 4.907,131 0.458,132 3.367,133 412.55,134 3.172,135 3.633,136 4.114}
{0 CHEMBL1254539,12 0.949,17 31.972,18 8.623,20 1,21 3.24,22 3.24,23 5.24,24 3.24,26 6.547,27 6.547,28 3.945,29 3.511,33 7.496,34 2.22,35 3,40 1,41 0.937,42 149.168,43 3.474,44 1.162,45 33.692,46 3.133,47 153.903,48 2,49 3.466,51 3.988,53 3.714,54 6.078,55 0.094,56 3.704,57 1.835,58 -0.159,59 39.686,60 9.798,61 2.103,62 2.456,63 -0.054,64 4.409,65 3.95,67 2682,68 6,69 0.928,70 5.37,71 5.042,72 11.23,73 2.488,74 2.488,75 4.011,77 3.886,78 38.748,79 -0.03,80 0.145,81 1.612,82 5.203,83 1.391,84 3.623,85 -0.023,86 3.563,87 3.555,88 2.267,89 4.914,90 11.819,91 -0.075,92 6,94 1.559,95 1.343,96 1.555,97 0.111,98 4,101 4.053,102 41.291,103 -0.037,104 3.555,106 3.938,107 4.326,108 4,109 9.47,110 72.043,111 -2.632,112 14,113 1.44,114 0.054,115 -0.009,116 14.826,117 9.809,119 3.901,120 -0.233,121 4.069,122 4.069,123 0.217,125 9.803,126 3.795,127 3.26,128 18.208,130 4.961,131 0.454,132 3.367,133 414.57,134 3.177,135 3.925,136 4.523}
{0 CHEMBL1254613,12 0.988,17 28.39,18 8.847,20 1,21 3.24,22 3.24,23 5.633,24 3.24,26 6.547,27 6.547,28 3.998,29 3.511,33 7.96,34 2.22,35 3,40 1,41 0.964,42 160.321,43 3.471,44 1.243,45 36.044,46 3.232,47 160.593,48 2,49 3.465,51 4.028,53 4.043,54 6.078,55 0.094,56 3.718,57 1.834,58 -0.105,59 41.729,60 10.908,61 2.137,62 2.875,63 -0.063,64 4.512,65 4.03,67 2682,68 4,69 0.917,70 5.708,71 5.02,72 11.23,73 2.488,74 2.488,75 4.285,77 3.943,78 40.391,79 -0.089,80 0.145,81 1.61,82 5.203,83 1.419,84 3.624,85 -0.056,86 3.604,87 3.555,88 2.969,89 4.914,90 11.819,91 -0.071,92 4,94 1.557,95 1.34,96 1.571,97 0.119,98 4,101 4.098,102 43.459,103 -0.024,104 3.555,106 3.991,107 4.326,108 4,109 11.687,110 70.818,111 -2.332,112 14,113 1.44,114 0.143,115 0.033,116 14.93,117 10.212,119 3.932,120 -0.229,121 4.069,122 4.069,123 0.217,125 11.768,126 3.858,127 3.333,128 18.305,130 4.948,131 0.454,132 3.367,133 430.64,134 3.18,135 3.896,136 5.444}
{0 CHEMBL1456134,12 1.417,17 10.127,18 2.63,20 0.335,21 4.754,22 4.754,23 7.754,24 4.754,26 5.041,27 5.041,28 3.341,29 3.008,31 1,32 1,33 3.667,34 0.985,35 1,41 1.304,42 96.087,43 2.802,44 0.518,45 7.256,46 1.949,47 106.542,49 2.857,50 4.35,51 2.914,53 7.572,54 6.236,55 0.072,56 4.108,57 1.268,58 -0.192,59 8.388,60 4.006,61 0.548,62 1.951,63 -0.265,64 3.447,65 3.143,67 3351,68 1,70 5.175,71 5.176,72 11.548,73 1.773,74 1.773,75 2.577,76 1,77 3.418,78 9.219,79 -0.005,80 0.109,81 1.078,82 4.732,83 1.362,84 3.343,85 -0.115,86 3.004,87 4.127,89 5.16,90 12.068,91 -0.182,92 2,94 1.031,95 1.302,96 1.61,97 0.081,98 2,101 3.403,102 6.239,103 -0.232,104 4.043,105 1,106 0.285,107 3.589,108 2,109 3.585,110 33.571,113 0.707,114 -0.19,115 -0.105,116 18.773,117 4.856,118 6,119 3.32,120 -0.214,121 4.676,122 4.676,123 0.169,125 3.764,126 4.181,127 2.481,128 23.408,129 32.265,130 3.791,131 0.529,132 3.611,133 200.28,134 2.27,135 1.24,136 5}
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{0 CHEMBL226027,12 1.479,17 36.449,18 5.443,20 0.661,21 4.433,22 4.433,23 7.433,24 4.433,26 7.568,27 7.568,28 4.301,29 3.588,31 1,32 1,33 7.093,34 2.362,35 1,41 1.216,42 199.929,43 3.464,44 0.694,45 20.83,46 3.227,47 227.351,48 1,49 3.443,50 4.297,51 4.082,53 7.786,54 7.676,55 0.076,56 4.002,57 1.635,58 -0.122,59 15.957,60 7.398,61 2.144,62 3.348,63 -0.037,64 4.468,65 4.162,67 25326,68 2,69 0.568,70 9.797,71 5.338,72 12.065,73 2.532,74 2.532,75 5.195,77 4.101,78 19.031,79 0.075,80 0.117,81 1.461,82 5.687,83 2.113,84 3.856,85 0.003,86 3.71,87 4.682,89 5.097,90 12.602,91 -0.133,92 3,94 1.418,95 1.213,96 1.633,97 0.084,98 3,101 4.053,102 14.392,103 -0.166,104 4.575,105 2,106 3.816,107 5.134,108 2,109 6.911,110 65.856,113 1.654,114 0.192,115 0.013,116 18.396,117 9.633,118 5,119 3.944,120 -0.169,121 4.505,122 4.505,123 0.183,125 7.192,126 4.148,127 3.347,128 22.732,130 4.419,131 0.567,132 4.754,133 434.29,134 2.959,135 2.453,136 4.301}
{0 CHEMBL226115,1 1,4 1,8 3.949,12 0.655,15 2,17 30.044,18 5.624,20 0.825,21 4.611,22 4.611,23 7.611,24 4.611,26 6.844,27 6.844,28 4.137,29 3.594,31 1,32 1,33 6.983,34 2.285,40 4,41 0.6,42 180.46,43 3.399,44 0.734,45 20.539,46 2.931,47 204.98,49 3.379,50 4.204,51 3.957,53 7.472,54 7.707,55 0.072,56 4.02,57 1.635,58 0.05,59 27.944,60 8.867,61 1.95,62 3.617,63 0.015,64 4.07,65 4.072,67 23656,69 0.658,70 8.94,71 5.66,72 12.116,73 2.424,74 2.424,75 5.173,77 4.03,78 23.496,79 -0.104,80 0.112,81 1.485,82 5.478,83 2.629,84 3.713,85 0.039,86 3.646,87 4.86,88 2.419,89 5.266,90 12.642,91 0.049,94 1.446,95 1.328,96 1.592,97 0.086,98 4,101 4.083,102 26.317,103 0.149,104 4.71,106 3.588,107 4.926,109 9.868,110 28.704,112 4,113 1.671,114 -0.062,115 -0.091,116 18.511,117 9.241,118 5,119 3.913,120 0.005,121 4.66,122 4.66,123 0.177,125 9.574,126 4.098,127 3.232,128 23.002,130 4.61,131 0.417,132 5.13,133 396.86,134 2.994,135 2.7,136 4.456}
{0 CHEMBL228175,12 1.603,15 1,17 32.948,18 5.12,20 0.656,21 4.433,22 4.433,23 7.433,24 4.433,26 7.086,27 7.086,28 4.08,29 3.566,31 1,32 1,33 6.589,34 2.174,35 1,41 1.256,42 178.41,43 3.456,44 0.641,45 18.586,46 3.079,47 201.685,48 1,49 3.434,50 4.264,51 3.953,53 7.707,54 7.585,55 0.077,56 4.002,57 1.637,58 -0.152,59 15.713,60 7.437,61 2.106,62 3.158,63 -0.033,64 4.384,65 4.066,67 22623,68 3,69 0.575,70 9.347,71 5.338,72 11.994,73 2.422,74 2.422,75 4.641,77 4.001,78 16.936,79 0.069,80 0.119,81 1.458,82 5.437,83 1.999,84 3.813,85 0.013,86 3.637,87 4.625,89 5.08,90 12.533,91 -0.115,92 3,94 1.414,95 1.216,96 1.609,97 0.079,98 3,101 3.999,102 13.768,103 -0.107,104 4.522,105 2,106 3.746,107 4.835,108 1,109 7.246,110 65.856,113 1.383,114 0.092,115 0.035,116 18.312,117 9.149,118 5,119 3.911,120 -0.173,121 4.505,122 4.505,123 0.182,125 7.243,126 4.073,127 3.288,128 22.644,130 4.42,131 0.551,132 4.673,133 399.85,134 2.963,135 2.466,136 5.26}
{0 CHEMBL2332037,1 1,2 2,3 1.333,4 1,5 1,6 1,7 1,8 2.229,9 1,11 1,12 0.71,13 1,14 1,15 3,16 1,17 74.365,18 8.715,19 2,20 0.978,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 7.98,27 7.98,28 4.333,29 3.515,30 2,31 2,32 2,33 9.354,34 2.383,36 1,37 1,38 1,39 1,40 4,41 0.703,42 218.701,43 3.389,44 0.958,45 32.587,46 3.148,47 249.194,49 3.373,50 8.729,51 4.135,53 7.082,54 8.099,55 0.074,56 4.053,57 1.818,58 0.096,59 38.617,60 12.424,61 2.288,62 5.159,63 -0.04,64 4.674,65 4.226,66 1,67 44409,68 4,69 0.881,70 10.79,71 5.608,72 12.161,73 2.587,74 2.587,75 7.147,77 4.227,78 39.298,79 -0.039,80 0.116,81 1.549,82 5.861,83 3.589,84 3.747,85 0.048,86 3.845,87 4.86,88 5.688,89 5.235,90 12.695,91 0.138,92 7,93 5.424,94 1.538,95 1.474,96 1.563,97 0.107,98 6,100 2,101 4.301,102 34.143,103 0.209,104 4.762,105 2,106 3.795,107 5.309,108 2,109 13.583,110 105.614,111 0.5,112 9,113 1.583,114 -0.068,115 -0.091,116 18.367,117 12.233,118 5,119 4.181,120 0.125,121 4.608,122 4.608,123 0.183,125 13.361,126 4.336,127 3.33,128 22.811,129 162.082,130 4.948,131 0.461,132 5.017,133 480.65,134 3.233,135 3.935,136 8.886}
{0 CHEMBL2332038,1 1,2 2,3 1.319,4 1,5 1,6 1,7 1,8 4.469,9 1,11 1,12 0.642,13 1,14 1,15 3,16 1,17 73.079,18 8.148,20 0.977,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 7.98,27 7.98,28 4.335,29 3.513,30 2,31 2,32 2,33 8.964,34 2.559,36 1,37 1,38 1,39 1,40 7,41 0.653,42 220.783,43 3.388,44 0.908,45 30.855,46 3.148,47 251.775,49 3.373,50 8.7,51 4.144,53 7.082,54 8.099,55 0.074,56 4.051,57 1.805,58 0.155,59 37.937,60 11.098,61 2.29,62 4.846,63 -0.049,64 4.403,65 4.227,67 44409,68 3,69 0.876,70 10.79,71 5.608,72 12.161,73 2.587,74 2.587,75 6.78,77 4.231,78 37.15,79 -0.036,80 0.116,81 1.548,82 5.861,83 3.305,84 3.724,85 0.051,86 3.854,87 4.86,88 4.96,89 5.235,90 12.695,91 0.162,92 6,93 5.417,94 1.534,95 1.323,96 1.563,97 0.101,98 7,101 4.255,102 32.708,103 0.232,104 4.762,105 2,106 3.796,107 5.309,108 2,109 13.013,110 108.738,112 8,113 1.583,114 -0.019,115 -0.148,116 18.367,117 11.957,118 5,119 4.132,120 0.168,121 4.608,122 4.608,123 0.183,125 12.543,126 4.336,127 3.33,128 22.811,129 162.082,130 4.943,131 0.482,132 5.017,133 481.64,134 3.229,135 3.735,136 8}
{0 CHEMBL2332039,1 1,2 2,3 2.541,4 1,5 2,6 1,7 2,8 2.231,9 1,11 1,12 0.591,13 1,14 1,15 3,16 1,17 101.989,18 8.93,19 2,20 0.886,21 4.544,22 4.544,23 7.544,24 4.544,25 2,26 7.879,27 7.879,28 4.398,29 3.505,30 2,31 2,32 2,33 10.021,34 2.385,36 1,37 1,38 1,39 1,40 4,41 0.62,42 240.324,43 3.374,44 1.01,45 33.339,46 3.148,47 270.244,49 3.362,50 8.722,51 4.111,53 7.055,54 8.032,55 0.073,56 4.053,57 1.73,58 0.157,59 39.799,60 12.476,61 2.314,62 5.748,63 -0.038,64 4.607,65 4.238,66 1,67 40405,68 2,69 0.825,70 11.356,71 5.608,72 12.164,73 2.556,74 2.556,75 7.896,77 4.302,78 42.156,79 0.001,80 0.115,81 1.58,82 5.833,83 3.853,84 3.753,85 0.054,86 3.89,87 4.812,88 5.762,89 5.236,90 12.696,91 0.179,92 7,93 5.418,94 1.559,95 1.474,96 1.567,97 0.12,98 6,100 2,101 4.252,102 31.789,103 0.235,104 4.754,105 4,106 3.841,107 5.309,109 14.248,110 105.614,111 0.512,112 9,113 1.701,114 -0.088,115 -0.116,116 18.382,117 12.547,118 5,119 4.182,120 0.164,121 4.608,122 4.608,123 0.182,125 13.393,126 4.337,127 3.34,128 22.83,129 157.997,130 4.903,131 0.456,132 5.004,133 486.68,134 3.22,135 3.74,136 8.569}
{0 CHEMBL2332040,1 1,2 2,3 2.514,4 1,5 2,6 1,7 2,8 4.474,9 1,11 1,12 0.517,13 1,14 1,15 3,16 1,17 100.702,18 8.363,20 0.879,21 4.544,22 4.544,23 7.544,24 4.544,25 2,26 7.879,27 7.879,28 4.4,29 3.503,30 2,31 2,32 2,33 9.63,34 2.559,36 1,37 1,38 1,39 1,40 7,41 0.564,42 242.406,43 3.373,44 0.957,45 31.596,46 3.147,47 272.825,49 3.361,50 8.693,51 4.12,53 7.055,54 8.032,55 0.073,56 4.051,57 1.729,58 0.217,59 39.409,60 11.115,61 2.318,62 5.435,63 -0.047,64 4.322,65 4.239,67 40405,68 1,69 0.825,70 11.356,71 5.608,72 12.164,73 2.556,74 2.556,75 7.529,77 4.306,78 39.733,79 0.005,80 0.115,81 1.578,82 5.833,83 3.568,84 3.729,85 0.055,86 3.899,87 4.812,88 5.034,89 5.238,90 12.696,91 0.206,92 6,93 5.412,94 1.557,95 1.323,96 1.565,97 0.114,98 7,101 4.203,102 29.075,103 0.269,104 4.754,105 4,106 3.839,107 5.309,109 13.701,110 108.738,112 8,113 1.701,114 -0.038,115 -0.176,116 18.382,117 12.271,118 5,119 4.133,120 0.209,121 4.608,122 4.608,123 0.182,125 12.551,126 4.337,127 3.34,128 22.83,129 157.997,130 4.898,131 0.478,132 5.004,133 487.67,134 3.218,135 3.54,136 8.319}
{0 CHEMBL2332041,1 1,2 2,3 2.475,4 1,5 2,6 1,7 2,8 2.226,9 1,11 1,12 0.578,13 1,14 1,15 4,16 1,17 102.37,18 9.59,19 2,20 0.886,21 4.544,22 4.544,23 7.544,24 4.544,25 2,26 8.562,27 8.562,28 4.45,29 3.595,30 2,31 2,32 2,33 11.663,34 2.721,36 1,37 1,38 1,39 1,40 3,41 0.578,42 257.586,43 3.543,44 1.108,45 38.78,46 3.148,47 286.676,49 3.548,50 8.728,51 4.233,53 7.065,54 8.159,55 0.072,56 4.053,57 1.73,58 0.177,59 47.182,60 13.874,61 2.384,62 5.776,63 -0.053,64 4.69,65 4.307,66 1,67 47939,68 1,69 0.825,70 11.781,71 5.608,72 12.243,73 2.738,74 2.738,75 7.916,77 4.383,78 45.38,79 0.069,80 0.115,81 1.583,82 6.006,83 3.915,84 3.753,85 0.061,86 3.941,87 4.86,88 5.119,89 5.243,90 12.773,91 0.184,92 5,93 5.425,94 1.559,95 1.474,96 1.598,97 0.116,98 5,100 2,101 4.339,102 35.421,103 0.231,104 4.787,105 4,106 3.947,107 5.608,109 14.982,110 87.603,111 0.494,112 11,113 2.021,114 -0.163,115 -0.034,116 18.393,117 13.145,118 5,119 4.248,120 0.169,121 4.608,122 4.608,123 0.18,125 15.768,126 4.337,127 3.376,128 22.836,129 171.816,130 4.987,131 0.421,132 5.03,133 515.72,134 3.232,135 3.886,136 8.745}
{0 CHEMBL2332042,1 1,2 2,3 2.3,4 1,5 2,6 1,7 2,8 2.208,9 1,11 1,12 0.5,13 1,14 1,15 3,16 1,17 96.088,18 8.027,19 2,20 0.825,21 4.544,22 4.544,23 7.544,24 4.544,25 2,26 7.58,27 7.58,28 4.356,29 3.496,30 2,31 2,32 2,33 9.467,34 2.385,36 1,37 1,38 1,39 1,40 3,41 0.544,42 232.817,43 3.341,44 0.957,45 29.662,46 3.147,47 261.351,49 3.324,50 8.678,51 3.993,53 7.045,54 7.889,55 0.073,56 4.053,57 1.646,58 0.16,59 33,60 11.574,61 2.311,62 5.415,63 -0.062,64 4.729,65 4.142,66 1,67 33082,68 1,69 0.732,70 10.715,71 5.608,72 12.128,73 2.517,74 2.517,75 7.535,77 4.267,78 36.148,79 0.006,80 0.113,81 1.533,82 5.756,83 3.599,84 3.753,85 0.036,86 3.84,87 4.745,88 5.021,89 5.235,90 12.66,91 0.243,92 7,93 5.398,94 1.532,95 1.474,96 1.577,97 0.12,98 5,100 2,101 4.164,102 27.099,103 0.277,104 4.71,105 4,106 3.749,107 5.308,109 12.648,110 87.603,111 0.483,112 7,113 1.701,114 -0.026,115 -0.136,116 18.378,117 11.46,118 5,119 4.099,120 0.183,121 4.608,122 4.608,123 0.181,125 12.272,126 4.337,127 3.193,128 22.827,129 144.274,130 4.754,131 0.39,132 4.977,133 459.6,134 3.04,135 3.103,136 8.357}
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{0 CHEMBL2332050,1 1,2 2,3 1.342,4 1,5 1,6 1,7 1,8 2.218,9 1,11 1,12 1.015,13 1,14 1,15 2,16 1,17 58.649,18 6.067,19 2,20 0.804,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 6.756,27 6.756,28 3.978,29 3.417,30 2,31 2,32 2,33 6.806,34 1.785,36 1,37 1,38 1,39 1,40 3,41 0.939,42 158.766,43 3.264,44 0.896,45 20.614,46 2.866,47 178.871,49 3.236,50 8.627,51 3.732,53 6.967,54 7.064,55 0.072,56 4.051,57 1.544,58 0.153,59 24.847,60 7.906,61 1.608,62 3.806,63 -0.043,64 4.576,65 3.82,66 1,67 10135,68 2,69 0.695,70 7.404,71 5.608,72 11.84,73 2.254,74 2.254,75 5.224,76 1,77 3.906,78 28.061,79 0.112,80 0.11,81 1.478,82 5.321,83 2.769,84 3.519,85 0.053,86 3.506,87 4.554,88 4.479,89 5.235,90 12.366,91 -0.041,92 4,93 5.357,94 1.424,95 1.451,96 1.557,97 0.116,98 5,100 2,101 3.902,102 22.61,103 0.016,104 4.454,105 2,106 3.155,107 4.57,109 9.434,110 87.603,111 0.497,112 7,113 1.281,114 0.061,115 -0.062,116 18.213,117 8.397,118 4,119 3.797,120 0.154,121 4.608,122 4.608,123 0.179,125 9.126,126 4.335,127 3.041,128 22.719,129 93.31,130 4.587,131 0.42,132 4.691,133 333.46,134 2.91,135 2.525,136 5.553}
{0 CHEMBL2332051,1 1,2 2,3 1.341,4 1,5 1,6 1,7 1,8 4.522,9 1,11 1,12 0.577,13 1,14 1,15 2,16 1,17 59.897,18 5.99,20 0.825,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 6.732,27 6.732,28 4.004,29 3.436,30 2,31 2,32 2,33 6.75,34 1.797,36 1,37 1,38 1,39 1,40 6,41 0.714,42 164.848,43 3.263,44 0.869,45 20.853,46 2.866,47 185.285,49 3.232,50 8.637,51 3.756,53 6.964,54 7.144,55 0.072,56 4.049,57 1.618,58 0.205,59 27.949,60 7.341,61 1.637,62 3.742,63 -0.047,64 4.175,65 3.852,67 11453,68 1,69 0.703,70 7.649,71 5.608,72 11.846,73 2.248,74 2.248,75 5.144,77 3.939,78 28.532,79 0.018,80 0.112,81 1.508,82 5.31,83 2.557,84 3.541,85 0.059,86 3.552,87 4.575,88 5.002,89 5.235,90 12.373,91 0.081,92 2,93 5.365,94 1.465,95 1.323,96 1.541,97 0.112,98 6,101 3.902,102 20.241,103 0.111,104 4.477,105 2,106 3.242,107 4.608,109 9.62,110 90.728,112 7,113 1.121,114 0.101,115 -0.182,116 18.213,117 8.621,118 4,119 3.787,120 0.172,121 4.608,122 4.608,123 0.18,125 9.325,126 4.335,127 3.131,128 22.719,129 100.062,130 4.652,131 0.442,132 4.745,133 348.48,134 2.91,135 2.575,136 6.77}
{0 CHEMBL2332052,1 1,2 2,3 1.376,4 1,5 1,6 1,7 1,8 2.287,9 1,11 1,12 0.693,13 1,14 1,15 3,16 1,17 57.601,18 6.784,19 2,20 0.825,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 6.732,27 6.732,28 4.029,29 3.469,30 2,31 2,32 2,33 7.734,34 1.799,36 1,37 1,38 1,39 1,40 3,41 0.769,42 173.92,43 3.279,44 1.008,45 24.2,46 2.87,47 188.056,49 3.261,50 8.709,51 3.777,53 6.984,54 7.144,55 0.072,56 4.051,57 1.602,58 0.12,59 29.035,60 9.639,61 1.675,62 4.111,63 -0.051,64 4.686,65 3.882,66 1,67 11453,69 0.73,70 7.751,71 5.608,72 11.846,73 2.248,74 2.248,75 5.604,77 3.987,78 31.911,79 0.032,80 0.112,81 1.515,82 5.31,83 2.873,84 3.714,85 -0.007,86 3.582,87 4.575,88 6.135,89 5.234,90 12.373,91 0.092,92 2,93 5.386,94 1.475,95 1.473,96 1.569,97 0.122,98 5,100 2,101 4.003,102 25.462,103 0.15,104 4.477,105 2,106 3.325,107 4.608,109 11.445,110 86.378,111 0.694,112 8,113 1.121,114 0.068,115 -0.118,116 18.216,117 9.3,118 4,119 3.888,120 0.109,121 4.608,122 4.608,123 0.18,125 11.003,126 4.335,127 3.146,128 22.719,129 100.062,130 4.64,131 0.423,132 4.745,133 363.56,134 2.91,135 2.746,136 7.523}
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{0 CHEMBL2338808,1 1,2 2,3 1.366,4 1,5 1,6 1,7 1,8 2.281,9 1,11 1,12 0.633,13 1,14 1,15 2,16 1,17 63.718,18 8.368,19 2,20 0.915,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 7.241,27 7.241,28 4.177,29 3.483,30 2,31 2,32 2,33 9.517,34 2.378,36 1,37 1,38 1,39 1,40 3,41 0.719,42 184.766,43 3.372,44 1.117,45 31.286,46 3.03,47 209.2,49 3.377,50 8.738,51 3.864,53 6.966,54 7.417,55 0.073,56 4.052,57 1.764,58 0.164,59 37.255,60 11.779,61 1.797,62 4.46,63 -0.041,64 4.451,65 3.975,66 1,67 17131,68 2,69 0.825,70 8.151,71 5.608,72 11.975,73 2.481,74 2.481,75 6.34,77 4.077,78 39.023,79 -0.05,80 0.113,81 1.552,82 5.608,83 3.169,84 3.691,85 0.06,86 3.667,87 4.625,88 6.969,89 5.411,90 12.507,91 0.058,92 6,93 5.408,94 1.54,95 1.486,96 1.578,97 0.12,98 5,100 2,101 4.223,102 31.685,103 0.095,104 4.511,105 2,106 3.575,107 4.618,108 2,109 12.689,110 87.603,111 0.671,112 12,113 1.361,114 0.054,115 0.103,116 18.253,117 10.647,118 4,119 4.079,120 0.163,121 4.608,122 4.608,123 0.186,125 13.262,126 4.335,127 3.147,128 22.738,129 127.511,130 4.903,131 0.422,132 4.812,133 403.61,134 2.93,135 3.588,136 7.796}
{0 CHEMBL2338809,1 1,2 2,3 1.343,4 1,5 1,6 1,7 1,8 4.552,9 1,11 1,12 0.538,13 1,14 1,15 2,16 1,17 59.897,18 7.301,20 0.876,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 7.241,27 7.241,28 4.158,29 3.464,30 2,31 2,32 2,33 8.773,34 2.49,36 1,37 1,38 1,39 1,40 6,41 0.633,42 182.848,43 3.302,44 1.027,45 27.716,46 2.942,47 207.781,49 3.285,50 8.684,51 3.846,53 6.975,54 7.354,55 0.072,56 4.05,57 1.696,58 0.247,59 34.21,60 9.773,61 1.797,62 3.945,63 -0.057,64 4.123,65 3.954,67 15425,68 1,69 0.825,70 7.98,71 5.608,72 11.971,73 2.481,74 2.481,75 5.737,77 4.059,78 34.688,79 -0.007,80 0.112,81 1.533,82 5.608,83 2.716,84 3.67,85 0.064,86 3.648,87 4.635,88 4.947,89 5.412,90 12.502,91 0.101,92 5,93 5.392,94 1.531,95 1.324,96 1.584,97 0.11,98 6,101 4.123,102 28.131,103 0.167,104 4.511,105 2,106 3.512,107 4.619,109 11.078,110 90.728,112 10,113 1.281,114 0.097,115 0.016,116 18.253,117 9.871,118 4,119 3.976,120 0.219,121 4.608,122 4.608,123 0.185,125 11.731,126 4.335,127 3.147,128 22.738,129 120.262,130 4.843,131 0.448,132 4.844,133 390.57,134 2.91,135 3.138,136 7.77}
{0 CHEMBL2338810,1 1,2 2,3 1.325,4 1,5 1,6 1,7 1,8 2.2,9 1,11 1,12 0.683,13 1,14 1,15 2,16 1,17 56.479,18 6.778,19 2,20 0.844,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 7.24,27 7.24,28 4.067,29 3.474,30 2,31 2,32 2,33 9.157,34 1.791,36 1,37 1,38 1,39 1,40 3,41 0.766,42 202.725,43 3.302,44 0.948,45 23.696,46 2.866,47 228.759,49 3.283,50 8.622,51 3.855,53 6.979,54 7.218,55 0.072,56 4.053,57 1.58,58 0.042,59 34.089,60 9.714,61 1.632,62 4.539,63 -0.111,64 4.512,65 3.922,66 1,67 12680,68 1,69 0.825,70 8.072,71 5.622,72 11.902,73 2.476,74 2.476,75 6.229,77 4.059,78 33.955,79 0.031,80 0.112,81 1.533,82 5.608,83 3.217,84 3.744,85 0.177,86 3.781,87 4.595,88 4.966,89 5.234,90 12.43,91 0.031,92 3,93 5.362,94 1.536,95 1.476,96 1.585,97 0.133,98 5,100 2,101 4.009,102 29.001,103 0.046,104 4.5,105 2,106 3.38,107 4.617,109 11.227,110 85.998,111 0.493,112 8,113 1.201,114 0.006,115 -0.102,116 18.737,117 10.78,118 4,119 3.909,120 0.119,121 4.622,122 4.622,123 0.179,125 11.055,126 4.714,127 3.147,128 23.225,129 106.655,130 4.693,131 0.408,132 4.796,133 383.55,134 2.91,135 2.685,136 8.959}
{0 CHEMBL2338811,1 1,2 2,3 1.312,4 1,5 1,6 1,7 1,8 4.363,9 1,11 1,12 0.549,13 1,14 1,15 2,16 1,17 55.193,18 6.212,20 0.843,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 7.24,27 7.24,28 4.07,29 3.465,30 2,31 2,32 2,33 8.767,34 1.798,36 1,37 1,38 1,39 1,40 6,41 0.698,42 204.807,43 3.284,44 0.884,45 22.106,46 2.866,47 231.34,49 3.262,50 8.593,51 3.869,53 6.979,54 7.218,55 0.072,56 4.05,57 1.575,58 0.103,59 33.383,60 8.376,61 1.64,62 4.203,63 -0.121,64 4.191,65 3.93,67 12680,69 0.825,70 8.072,71 5.622,72 11.902,73 2.476,74 2.476,75 5.863,77 4.065,78 31.489,79 0.043,80 0.112,81 1.528,82 5.608,83 2.841,84 3.72,85 0.176,86 3.791,87 4.595,88 4.244,89 5.235,90 12.43,91 0.071,92 2,93 5.356,94 1.529,95 1.325,96 1.582,97 0.125,98 6,101 3.947,102 26.393,103 0.071,104 4.5,105 2,106 3.376,107 4.617,109 10.398,110 89.122,112 7,113 1.201,114 0.101,115 -0.186,116 18.737,117 10.504,118 4,119 3.844,120 0.156,121 4.622,122 4.622,123 0.179,125 10.042,126 4.714,127 3.147,128 23.225,129 106.655,130 4.687,131 0.43,132 4.796,133 384.54,134 2.91,135 2.485,136 7.276}
{0 CHEMBL2338812,1 1,2 2,3 1.403,4 1,5 1,6 1,7 1,8 4.952,9 1,11 1,12 0.556,13 1,14 1,15 2,16 1,17 63.225,18 7.216,19 2,20 0.912,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 7.063,27 7.063,28 4.01,29 3.448,30 2,31 2,32 2,33 7.877,34 1.773,36 1,37 1,38 1,39 1,40 5,41 0.577,42 166.913,43 3.28,44 0.982,45 23.577,46 2.866,47 192.707,49 3.253,50 8.776,51 3.784,53 7.002,54 7.405,55 0.072,56 4.052,57 1.707,58 0.132,59 30.918,60 10.063,61 1.589,62 4.827,63 0.003,64 4.124,65 3.864,66 1,67 16261,69 0.825,70 8.499,71 5.608,72 11.944,73 2.352,74 2.352,75 6.299,77 3.97,78 34.072,79 0.089,80 0.112,81 1.538,82 5.535,83 3.258,84 3.63,85 0.081,86 3.569,87 4.673,88 10.971,89 5.236,90 12.471,91 0.143,92 2,93 5.407,94 1.507,95 1.46,96 1.528,97 0.124,98 5,100 4,101 4.062,102 28.746,103 0.185,104 4.543,105 2,106 3.241,107 4.605,109 10.911,110 72.717,111 0.793,112 10,113 1.156,114 0.085,115 -0.006,116 18.213,117 9.538,118 5,119 3.956,120 0.156,121 4.608,122 4.608,123 0.177,125 11.025,126 4.335,127 3.055,128 22.718,129 96.182,130 4.761,131 0.397,132 4.92,133 345.52,134 2.91,135 3.096,136 6.658}
{0 CHEMBL2338813,1 1,2 2,3 1.406,4 1,5 1,6 1,7 1,8 4.953,9 1,11 1,12 0.6,13 1,14 1,15 3,16 1,17 65.76,18 7.706,19 2,20 0.933,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 7.031,27 7.031,28 4.032,29 3.463,30 2,31 2,32 2,33 8.207,34 1.78,36 1,37 1,38 1,39 1,40 5,41 0.72,42 170.913,43 3.298,44 1.015,45 25.379,46 2.866,47 196.541,49 3.277,50 8.79,51 3.789,53 6.981,54 7.465,55 0.072,56 4.052,57 1.759,58 0.113,59 31.067,60 10.804,61 1.6,62 4.974,63 0.009,64 4.005,65 3.876,66 1,67 18059,69 0.825,70 8.605,71 5.608,72 11.936,73 2.425,74 2.425,75 6.636,77 3.995,78 36.355,79 0.046,80 0.113,81 1.556,82 5.41,83 3.334,84 3.665,85 0.082,86 3.601,87 4.654,88 12.387,89 5.235,90 12.466,91 0.139,92 2,93 5.415,94 1.507,95 1.479,96 1.523,97 0.128,98 5,100 4,101 4.118,102 28.217,103 0.158,104 4.543,105 2,106 3.289,107 4.616,109 11.545,110 72.717,111 0.818,112 11,113 1.246,114 0.088,115 -0.074,116 18.212,117 10.038,118 5,119 4.005,120 0.137,121 4.608,122 4.608,123 0.18,125 12.01,126 4.335,127 3.145,128 22.718,129 103.26,130 4.821,131 0.397,132 4.89,133 359.55,134 2.91,135 3.346,136 7.174}
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{0 CHEMBL2338816,1 1,2 1,3 1.42,4 1,5 1,6 1,7 1,8 2.371,9 1,11 1,12 0.645,15 1,17 61.613,18 7.943,19 2,20 0.939,21 4.544,22 4.544,23 7.544,24 4.544,25 1,26 7.241,27 7.241,28 4.145,29 3.495,30 2,31 1,32 1,33 9.297,34 2.373,35 1,36 1,37 1,38 1,39 1,40 3,41 0.725,42 178.935,43 3.378,44 1.103,45 29.783,46 2.965,47 202.924,49 3.382,50 4.367,51 3.833,53 6.975,54 7.354,55 0.072,56 4.077,57 1.7,58 0.158,59 35.757,60 11.938,61 1.789,62 4.422,63 -0.052,64 4.417,65 3.948,66 1,67 15425,68 2,69 0.825,70 7.98,71 5.608,72 11.971,73 2.481,74 2.481,75 6.27,77 4.047,78 37.534,79 -0.035,80 0.112,81 1.541,82 5.608,83 3.147,84 3.679,85 0.059,86 3.631,87 4.635,88 5.91,89 5.41,90 12.502,91 0.039,92 6,93 5.419,94 1.54,95 1.477,96 1.584,97 0.121,98 4,100 2,101 4.217,102 29.753,103 0.074,104 4.511,105 2,106 3.514,107 4.619,109 13.059,110 70.818,111 0.628,112 11,113 1.281,114 0.069,115 0.097,116 18.253,117 10.287,118 4,119 4.063,120 0.092,121 4.608,122 4.608,123 0.185,125 13.976,126 4.338,127 3.158,128 22.738,129 120.262,130 4.856,131 0.42,132 4.844,133 388.59,134 2.91,135 3.415,136 7.553}
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{0 CHEMBL270905,12 1.383,17 28.146,18 4.899,20 0.646,21 4.549,22 4.549,23 7.549,24 4.549,26 6.143,27 6.143,28 4.175,29 3.532,33 6.73,34 1.999,41 1.468,42 277.441,43 3.257,44 0.78,45 17.158,46 2.783,47 200.479,49 3.348,51 4.133,53 7.883,54 7.434,55 0.067,56 4.144,57 1.522,58 -0.011,59 23.791,60 9.375,61 1.615,62 3.671,63 -0.033,64 3.873,65 4.139,66 1,67 15816,69 0.347,70 8.281,71 5.604,72 12.075,73 2.189,74 2.189,75 4.799,77 4.103,78 26.864,79 -0.088,80 0.105,81 1.351,82 5.106,83 2.803,84 3.807,86 3.628,87 4.898,88 0.391,89 5.371,90 12.584,91 -0.067,94 1.314,95 1.403,96 1.561,97 0.096,100 1,101 4.054,102 25.67,103 -0.134,104 4.727,106 3.759,107 4.752,109 9.348,111 0.057,112 2,113 1.773,114 0.006,115 -0.105,116 18.293,117 8.279,118 7,119 3.882,120 -0.069,121 4.656,122 4.656,123 0.168,125 8.609,126 10.695,127 2.975,128 22.764,130 4.28,131 0.494,132 5.011,133 400.22,134 2.784,135 2.14,136 4.71}
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{0 CHEMBL7463,8 2.16,12 1.351,15 1,17 38.332,18 6.757,20 0.927,21 4.687,22 4.687,23 7.687,24 4.687,26 7.512,27 7.512,28 4.129,29 3.549,33 8.191,34 2.412,35 5,40 2,41 1.31,42 184.033,43 3.512,44 0.835,45 25.889,46 3.053,47 222.979,48 4,49 3.515,51 4.223,53 8.715,54 8.346,55 0.064,56 4.119,57 1.777,58 0.177,59 32.759,60 11.027,61 2.138,62 4.436,63 -0.038,64 4.408,65 4.178,67 50756,68 5,69 0.816,70 10.898,71 5.732,72 12.556,73 2.27,74 2.27,75 5.852,77 4.081,78 26.565,79 -0.089,80 0.102,81 1.642,82 5.77,83 2.97,84 3.737,85 0.056,86 3.698,87 5.338,88 2.804,89 5.448,90 13.052,91 0.029,92 5,94 1.589,95 1.276,96 1.587,97 0.08,98 4,101 4.255,102 30.301,103 -0.005,104 5.112,105 2,106 3.873,107 5.032,108 3,109 12.003,110 39.82,112 5,113 1.579,114 0.157,115 0.052,116 19.119,117 10.438,118 7,119 4.116,120 0.213,121 4.808,122 4.808,123 0.162,125 12.434,126 4.168,127 3.27,128 23.671,129 222.512,130 4.824,131 0.51,132 5.663,133 412.53,134 3.219,135 3.3,136 5.137}
{0 CHEMBL99779,8 1.905,12 1.865,17 32.187,18 5.69,20 0.92,21 4.642,22 4.642,23 7.642,24 4.642,26 6.888,27 6.888,28 4.257,29 3.757,33 7.744,34 2.178,35 1,40 1,41 1.594,42 224.887,43 3.406,44 0.815,45 21.994,46 2.968,47 221.086,48 2,49 3.417,51 4.321,53 8.486,54 8.225,55 0.067,56 4.107,57 1.736,58 -0.033,59 34.775,60 9.491,61 1.928,62 4.235,63 -0.045,64 4.081,65 4.241,67 42788,68 4,69 0.662,70 9.92,71 5.628,72 12.363,73 2.367,74 2.367,75 5.638,77 4.134,78 25.798,79 0.044,80 0.103,81 1.602,82 5.483,83 3.274,84 3.856,85 0.003,86 3.695,87 5.263,88 0.954,89 5.372,90 12.866,91 -0.143,92 4,94 1.565,95 1.204,96 1.57,97 0.088,98 2,100 1,101 4.208,102 27.806,103 -0.215,104 5.037,105 2,106 3.807,107 4.961,108 2,109 10.911,110 19.91,112 2,113 2.057,114 0.112,115 -0.011,116 18.609,117 9.736,118 11,119 4.028,120 -0.091,121 4.723,122 4.723,123 0.167,125 10.208,126 6.88,127 3.171,128 23.12,129 68.433,130 4.542,131 0.581,132 5.704,133 417.32,134 2.964,135 2.645,136 4.369}