"molecule_id","VvdwZAZ","CATS2D_02_AL","CATS2D_04_AL","CATS2D_05_LL","CATS2D_06_LL","JGI4","RBN","S3K","SpMAD_EA.bo.","ATS4m","Eig04_AEA.dm.","Eig04_AEA.ed.","Eig04_AEA.ri.","Eig04_EA","Eig04_EA.bo.","Eig04_EA.ed.","Eig04_EA.ri.","Eig06_EA.ri.","Eta_alpha","Eta_C","SM09_EA","SM11_EA","SM12_AEA.bo.","SM12_EA","SM13_AEA.dm.","SM14_AEA.ri.","SpMax4_Bh.m.","SpMax5_Bh.m.","X0sol","X0v","X1sol","X1v","X2sol","X3sol","X3v","X4sol","X4v","XMOD","ZM2Mad","Eig02_AEA.dm.","X5sol","ATS3p","ATS3v","ATSC7e","Uindex","AMW","IC2","Eig04_AEA.bo.","Eig07_EA.ri.","SpMax7_Bh.m.","Eig01_EA","SM09_AEA.bo.","SpDiam_EA","SpMax_EA","ATSC3v","Mv","ATS1v","MATS1m","CATS2D_07_LL","P_VSA_i_3","PHI","pXC50"
{1 169.02,2 2,3 6,6 0.042,7 2,8 2.376,9 2.158,10 2.988,11 1.542,12 3.753,13 2.15,14 1.116,15 1.627,16 2.755,17 1.145,18 -0.47,19 6.233,20 7.105,21 10.926,22 13.282,23 1.116,24 14.47,25 2.755,26 1.627,27 2.687,28 2.421,29 10.31,30 7.836,31 6.804,32 5.095,33 7.609,34 4.696,35 2.519,36 3.168,37 1.395,38 46.229,39 116.604,40 3.542,41 2.092,42 3.167,43 3.101,44 0.253,45 24.927,46 9.057,47 3.516,48 2.665,49 -1,50 2.061,51 3.315,52 3.315,53 5.315,54 3.315,55 4.284,56 0.657,57 2.756,58 0.256,60 151.856,61 2.502,62 5.89}
{0 CHEMBL173363,1 145.57,3 4,6 0.067,7 1,8 2.034,9 2.159,10 2.845,11 1.179,12 3.477,13 2.108,14 1.112,15 1.655,16 2.525,17 1.105,18 -0.718,19 5.4,20 5.91,21 10.829,22 13.213,23 1.112,24 14.413,25 2.525,26 1.655,27 2.545,28 2.189,29 8.733,30 6.928,31 5.893,32 4.641,33 6.722,34 3.905,35 2.229,36 2.766,37 1.411,38 40.187,39 102.943,40 2.547,41 2.277,42 3.066,43 2.945,44 0.047,45 19.063,46 8.562,47 3.484,48 2.611,49 -1,50 1.331,51 3.318,52 3.318,53 5.318,54 3.318,55 4.505,56 0.637,57 2.641,58 0.293,60 126.711,61 1.981,62 5.22}
{0 CHEMBL174847,1 156.57,3 4,6 0.046,7 2,8 2.296,9 2.076,10 2.852,11 1,12 3.414,13 2,14 1,15 1.5,16 2.275,17 1,18 -0.5,19 5.8,20 6.19,21 10.837,22 13.212,23 1,24 14.408,25 2.275,26 1.5,27 2.687,28 2.417,29 9.44,30 7.428,31 6.431,32 4.891,33 6.879,34 4.406,35 2.401,36 2.953,37 1.327,38 43.973,39 109.275,40 2.611,41 2.006,42 3.112,43 3.013,44 0.111,45 21.997,46 8.466,47 3.516,48 2.5,49 -1,50 1.522,51 3.313,52 3.313,53 5.313,54 3.313,55 4.774,56 0.626,57 2.691,58 0.273,60 126.711,61 2.474,62 4.96}
{0 CHEMBL176402,1 154.36,2 2,3 4,6 0.046,7 2,8 2.296,9 2.076,10 2.853,11 1.082,12 3.414,13 2,14 1,15 1.5,16 2.275,17 1,18 -0.483,19 5.733,20 6.1,21 10.837,22 13.212,23 1,24 14.408,25 2.275,26 1.5,27 2.687,28 2.416,29 9.44,30 7.336,31 6.431,32 4.753,33 6.879,34 4.406,35 2.317,36 2.953,37 1.281,38 44.531,39 110.601,40 2.811,41 2.006,42 3.035,43 2.97,44 0.089,45 21.997,46 8.916,47 3.404,48 2.5,49 -1,50 1.331,51 3.313,52 3.313,53 5.313,54 3.313,55 3.907,56 0.641,57 2.671,58 0.274,60 137.711,61 2.474,62 5.3}
{0 CHEMBL178209,1 151.29,2 1,3 6,6 0.046,7 1,8 2.058,9 2.181,10 2.822,11 1.667,12 3.414,13 2,14 1,15 1.5,16 2.275,17 1,18 -0.503,19 5.8,20 5.303,21 10.837,22 13.212,23 1,24 14.408,25 2.275,26 1.5,27 2.687,28 2.27,29 9.44,30 6.875,31 6.431,32 4.614,33 6.879,34 4.406,35 2.241,36 2.953,37 1.235,38 43.769,39 108.609,40 4.056,41 2.006,42 3.016,43 2.941,44 0.092,45 21.997,46 10.123,47 3.281,48 2.827,49 -1,50 1.331,51 3.313,52 3.313,53 5.313,54 3.313,55 3.179,56 0.706,57 2.639,58 0.251,60 91.397,61 2.139,62 6.19}
{0 CHEMBL178852,1 147.55,3 4,6 0.053,7 1,8 2.291,9 2.147,10 3.039,11 1,12 3.414,13 2,14 1,15 1.5,16 2.275,17 1,18 -0.831,19 6.233,20 6.795,21 10.818,22 13.198,23 1,24 14.396,25 2.275,26 1.5,27 2.687,28 2.324,29 9.733,30 7.892,31 6.471,32 5.123,33 7.526,34 4.575,35 2.6,36 2.976,37 1.404,38 48.559,39 131.207,40 2.859,41 2.398,42 3.054,43 2.899,44 0.026,45 19.178,46 13.888,47 3.146,48 2.5,49 -1,50 1.331,51 3.313,52 3.313,53 5.313,54 3.313,55 3.493,56 0.72,57 2.605,58 0.006,60 91.397,61 2.323,62 5.96}
{0 CHEMBL181397,1 189.72,2 2,3 8,6 0.059,7 2,8 3.005,9 2.147,10 3.727,11 2.353,12 4.753,13 2.78,14 1.799,15 2.697,16 5.117,17 1.753,18 1.06,19 7.324,20 10.299,21 11.635,22 14.051,23 1.799,24 15.266,25 5.117,26 2.697,27 3.215,28 2.544,29 11.181,30 8.748,31 7.215,32 5.463,33 8.148,34 5.06,35 2.71,36 3.724,37 1.618,38 59.532,39 160.405,40 4.468,41 2.582,42 3.166,43 3.25,44 0.551,45 37.609,46 12.282,47 3.754,48 3.38,49 -0.357,50 2.13,51 3.442,52 3.442,53 5.442,54 3.442,55 2.656,56 0.719,57 2.819,58 0.125,60 130.373,61 3.256,62 6.66}
{0 CHEMBL199364,1 235.86,2 3,3 9,4 3,5 4,6 0.031,7 6,8 4.717,9 1.952,10 3.375,11 2.164,12 4.179,13 2.685,14 1.702,15 2.248,16 3.827,17 1.666,18 1,19 8.4,20 11.326,21 10.952,22 13.306,23 1.702,24 14.495,25 3.827,26 2.248,27 3.179,28 2.822,29 13.846,30 10.261,31 9.342,32 6.554,33 9.191,34 6.071,35 2.931,36 4.199,37 1.646,38 63.072,39 142.255,40 3.659,41 2.876,42 3.406,43 3.356,44 0.674,45 42.151,46 8.752,47 4.051,48 3.167,49 0.83,50 2.325,51 3.315,52 3.315,53 5.315,54 3.315,55 6.489,56 0.643,57 3.038,58 0.201,59 2,60 240.852,61 5.189,62 8.276}
{0 CHEMBL199368,1 235.86,2 3,3 9,4 3,5 4,6 0.031,7 6,8 4.717,9 1.952,10 3.375,11 2.164,12 4.179,13 2.685,14 1.702,15 2.248,16 3.827,17 1.666,18 1,19 8.4,20 11.326,21 10.952,22 13.306,23 1.702,24 14.495,25 3.827,26 2.248,27 3.179,28 2.822,29 13.846,30 10.261,31 9.342,32 6.554,33 9.191,34 6.071,35 2.931,36 4.199,37 1.646,38 63.072,39 142.255,40 3.659,41 2.876,42 3.406,43 3.356,44 0.674,45 42.151,46 8.752,47 4.051,48 3.167,49 0.83,50 2.325,51 3.315,52 3.315,53 5.315,54 3.315,55 6.489,56 0.643,57 3.038,58 0.201,59 2,60 240.852,61 5.189,62 8.041}
{0 CHEMBL199651,1 379.02,2 6,3 18,4 6,5 8,6 0.03,7 10,8 7.255,9 2.056,10 3.989,11 3.658,12 6.017,13 3.755,14 2.765,15 3.651,16 8.539,17 2.722,18 1.827,19 14.133,20 21.434,21 11.645,22 13.999,23 2.765,24 15.188,25 8.539,26 3.651,27 3.766,28 3.533,29 22.864,30 17.058,31 15.77,32 11.325,33 16.676,34 11.185,35 5.484,36 7.899,37 3.143,38 107.245,39 266.517,40 4.661,41 5.523,42 3.964,43 3.928,44 1.348,45 70.235,46 9.469,47 3.835,48 4.128,49 1.661,50 3.069,51 3.315,52 3.315,53 5.315,54 3.315,55 9.718,56 0.674,57 3.536,58 0.232,59 4,60 325.711,61 7.756,62 8.032}
{0 CHEMBL199828,1 379.02,2 6,3 18,4 6,5 8,6 0.03,7 10,8 7.255,9 2.056,10 3.989,11 3.658,12 6.017,13 3.755,14 2.765,15 3.651,16 8.539,17 2.722,18 1.827,19 14.133,20 21.434,21 11.645,22 13.999,23 2.765,24 15.188,25 8.539,26 3.651,27 3.766,28 3.533,29 22.864,30 17.058,31 15.77,32 11.325,33 16.676,34 11.185,35 5.484,36 7.899,37 3.143,38 107.245,39 266.517,40 4.661,41 5.523,42 3.964,43 3.928,44 1.348,45 70.235,46 9.469,47 3.835,48 4.128,49 1.661,50 3.069,51 3.315,52 3.315,53 5.315,54 3.315,55 9.718,56 0.674,57 3.536,58 0.232,59 4,60 325.711,61 7.756,62 8.31}
{0 CHEMBL200074,1 244.37,2 3,3 10,4 3,5 5,6 0.031,7 7,8 4.741,9 1.934,10 3.373,11 2.061,12 4.179,13 2.698,14 1.702,15 1.946,16 3.827,17 1.691,18 1,19 8.567,20 11.979,21 10.952,22 13.306,23 1.702,24 14.495,25 3.827,26 1.946,27 3.234,28 2.935,29 13.846,30 10.65,31 9.342,32 6.904,33 9.191,34 6.071,35 3.134,36 4.199,37 1.772,38 62.365,39 141.259,40 3.657,41 2.876,42 3.494,43 3.413,44 0.576,45 42.151,46 8.162,47 4.317,48 2.937,49 0.868,50 2.382,51 3.315,52 3.315,53 5.315,54 3.315,55 7.926,56 0.629,57 3.08,58 0.233,59 5,60 233.482,61 5.226,62 8.114}
{0 CHEMBL200931,1 331.93,2 6,3 14,4 6,5 8,6 0.027,7 9,8 6.322,9 1.995,10 3.745,11 2.363,12 4.687,13 2.901,14 1.94,15 2.666,16 5.056,17 1.858,18 1.642,19 12.233,20 17.107,21 11.105,22 13.424,23 1.94,24 14.603,25 5.056,26 2.666,27 3.545,28 3.269,29 19.243,30 14.517,31 13.27,32 9.095,33 12.709,34 9.082,35 4.145,36 6.531,37 2.421,38 87.421,39 194.574,40 3.661,41 4.668,42 3.799,43 3.757,44 0.901,45 55.761,46 8.731,47 3.815,48 3.378,49 1.259,50 2.72,51 3.315,52 3.315,53 5.315,54 3.315,55 9.212,56 0.668,57 3.415,58 0.188,59 5,60 293.169,61 6.954,62 8.328}
{0 CHEMBL21,1 139.27,3 4,6 0.053,7 1,8 2.014,9 2.147,10 2.697,11 1,12 3.414,13 2,14 1,15 1.5,16 2.275,17 1,18 -1,19 5.3,20 5.155,21 10.818,22 13.198,23 1,24 14.396,25 2.275,26 1.5,27 2.687,28 2.172,29 8.733,30 6.505,31 5.893,32 4.43,33 6.71,34 3.997,35 2.138,36 2.642,37 1.173,38 40.476,39 103.776,40 2.482,41 1.912,42 2.978,43 2.883,44 0.152,45 19.178,46 9.065,47 3.301,48 2.5,49 -1,50 1.331,51 3.313,52 3.313,53 5.313,54 3.313,55 3.823,56 0.644,57 2.595,58 0.251,60 91.397,61 1.954,62 4.6}
{0 CHEMBL233246,1 253.71,2 2,3 4,4 2,5 1,6 0.04,7 3,8 2.711,9 2.243,10 3.959,11 2.932,12 5.373,13 3.313,14 2.358,15 3.404,16 6.935,17 2.24,18 1.584,19 11.767,20 16.316,21 11.504,22 13.877,23 2.358,24 15.077,25 6.935,26 3.404,27 3.722,28 3.237,29 16.984,30 14.029,31 12.778,32 9.697,33 13.619,34 11.067,35 6.126,36 9.723,37 4.55,38 86.343,39 252.251,40 4.572,41 8.388,42 3.839,43 3.731,44 0.226,45 31.89,46 10.985,47 3.991,48 3.821,49 1.385,50 2.759,51 3.37,52 3.37,53 5.37,54 3.37,55 5.868,56 0.747,57 3.345,58 0.12,59 4,60 138.482,61 3.556,62 6.545}
{0 CHEMBL234506,1 215.97,2 2,3 4,6 0.049,7 2,8 2.212,9 2.364,10 3.903,11 2.627,12 5.671,13 3.199,14 2.243,15 3.406,16 7.351,17 2.13,18 1.518,19 9.933,20 14.146,21 11.868,22 14.292,23 2.243,24 15.511,25 7.351,26 3.406,27 3.686,28 2.991,29 15.56,30 12.458,31 11.419,32 9.399,33 13.728,34 9.919,35 6.148,36 8.432,37 3.961,38 81.138,39 262.49,40 4.662,41 6.698,42 3.614,43 3.579,44 0.372,45 29.872,46 11.872,47 4.253,48 3.781,49 1.062,50 2.39,51 3.469,52 3.469,53 5.469,54 3.469,55 3.327,56 0.734,57 3.158,58 0.158,60 159.253,61 2.838,62 6.301}
{0 CHEMBL234507,1 239.21,2 2,3 4,6 0.035,7 2,8 2.416,9 2.121,10 3.928,11 2.392,12 5.451,13 3.123,14 2.177,15 2.801,16 6.713,17 2.054,18 1.556,19 10.667,20 17.324,21 11.555,22 13.937,23 2.177,24 15.139,25 6.713,26 2.801,27 3.559,28 2.992,29 15.923,30 13.101,31 11.886,32 8.995,33 12.414,34 10.064,35 5.399,36 8.768,37 3.897,38 80.936,39 234.223,40 3.369,41 7.323,42 3.805,43 3.733,44 0.219,45 29.87,46 9.698,47 4.308,48 3.487,49 1.219,50 2.806,51 3.378,52 3.378,53 5.378,54 3.378,55 7.449,56 0.678,57 3.276,58 0.183,60 184.795,61 3.34,62 7.42}
{0 CHEMBL272881,1 157.59,3 4,6 0.046,7 1,8 2.09,9 2.181,10 2.81,11 1,12 3.414,13 2,14 1,15 1.5,16 2.275,17 1,18 -0.514,19 5.9,20 5.597,21 10.837,22 13.212,23 1,24 14.408,25 2.275,26 1.5,27 2.687,28 2.303,29 9.44,30 7.005,31 6.431,32 4.68,33 6.879,34 4.406,35 2.279,36 2.953,37 1.256,38 43.416,39 107.943,40 2.868,41 2.006,42 3.07,43 2.98,44 0.027,45 21.997,46 9.538,47 3.406,48 2.827,49 -1,50 1.331,51 3.313,52 3.313,53 5.313,54 3.313,55 3.55,56 0.696,57 2.674,58 0.269,60 103.168,61 2.184,62 7.432}
{0 CHEMBL27601,1 128.27,3 4,6 0.036,7 1,8 1.814,9 2.191,10 2.581,11 1,12 3.247,13 2,14 1,15 1.5,16 2.136,17 1,18 -1,19 4.9,20 4.386,21 10.768,22 13.165,23 1,24 14.368,25 2.136,26 1.5,27 2.516,28 2.155,29 7.863,30 6.005,31 5.5,32 4.23,33 6.088,34 3.587,35 2.001,36 2.504,37 1.147,38 37.824,39 95.943,40 2,41 1.747,42 2.86,43 2.745,44 0.015,45 16.515,46 9.248,47 2.772,48 2.5,49 -1,50 1.039,51 3.31,52 3.31,53 5.31,54 3.31,55 3.599,56 0.66,57 2.526,58 0.289,60 103.168,61 1.744,62 5.12}
{0 CHEMBL282157,1 154.21,2 2,3 8,6 0.042,7 2,8 2.323,9 2.261,10 3.008,11 1.552,12 3.753,13 2.111,14 1.116,15 1.824,16 2.755,17 1.108,18 -0.462,19 5.967,20 5.807,21 10.926,22 13.282,23 1.116,24 14.47,25 2.755,26 1.824,27 2.687,28 2.322,29 10.31,30 7.192,31 6.804,32 4.73,33 7.609,34 4.696,35 2.305,36 3.168,37 1.273,38 47.55,39 120.762,40 3.777,41 2.092,42 2.993,43 2.979,44 0.33,45 24.927,46 10.643,47 3.301,48 2.786,49 -1,50 1.331,51 3.315,52 3.315,53 5.315,54 3.315,55 2.937,56 0.692,57 2.645,58 0.228,60 142.144,61 2.429,62 6.26}
{0 CHEMBL366729,1 158.69,3 2,6 0.077,7 1,8 2.348,9 2.124,10 3.308,11 1.692,12 4.037,13 2.304,14 1.414,15 1.946,16 3.512,17 1.194,18 -0.434,19 6.329,20 7.494,21 10.939,22 13.304,23 1.414,24 14.496,25 3.512,26 1.946,27 3.098,28 2.425,29 10.603,30 8.118,31 6.881,32 5.191,33 7.959,34 5.481,35 2.87,36 3.268,37 1.556,38 49.002,39 138.173,40 3.275,41 3.012,42 3.133,43 3.017,44 0.05,45 21.834,46 13.299,47 3.337,48 2.819,49 -0.883,50 1.824,51 3.325,52 3.325,53 5.325,54 3.325,55 2.903,56 0.757,57 2.65,58 0.035,60 157.924,61 2.631,62 6.52}
{0 CHEMBL367035,1 154.21,2 2,3 5,6 0.052,7 2,8 2.323,9 2.266,10 3.138,11 1.494,12 3.736,13 2.152,14 1.159,15 1.791,16 2.805,17 1.148,18 -0.618,19 5.967,20 5.862,21 10.938,22 13.3,23 1.159,24 14.492,25 2.805,26 1.791,27 2.575,28 2.42,29 10.31,30 7.192,31 6.804,32 4.73,33 7.621,34 4.626,35 2.268,36 3.14,37 1.327,38 47.55,39 120.762,40 3.774,41 2.586,42 2.993,43 2.979,44 0.166,45 24.695,46 10.643,47 3.511,48 2.747,49 -0.801,50 1.331,51 3.323,52 3.323,53 5.323,54 3.323,55 2.937,56 0.692,57 2.645,58 0.228,60 142.144,61 2.429,62 6.12}
{0 CHEMBL369271,1 143.48,3 2,6 0.067,7 1,8 2.186,9 2.159,10 3.177,11 1.194,12 3.477,13 2.103,14 1.112,15 1.655,16 2.525,17 1.094,18 -0.693,19 5.614,20 5.835,21 10.829,22 13.213,23 1.112,24 14.413,25 2.525,26 1.655,27 2.552,28 2.214,29 9.233,30 7.062,31 6.182,32 4.708,33 7.13,34 4.167,35 2.271,36 3.039,37 1.458,38 43.363,39 112.702,40 2.887,41 2.66,42 2.987,43 2.871,44 0.022,45 19.063,46 11.274,47 3.382,48 2.611,49 -1,50 1.331,51 3.318,52 3.318,53 5.318,54 3.318,55 3.264,56 0.709,57 2.59,58 0.119,60 130.546,61 2.181,62 5.92}
{0 CHEMBL381455,1 209.77,2 3,3 9,4 3,5 4,6 0.034,7 5,8 3.56,9 2.014,10 3.263,11 2.088,12 4.167,13 2.469,14 1.513,15 1.911,16 3.712,17 1.434,18 1,19 7.567,20 9.113,21 10.952,22 13.306,23 1.513,24 14.494,25 3.712,26 1.911,27 3.087,28 2.687,29 12.432,30 9.236,31 8.342,32 5.904,33 8.484,34 5.571,35 2.68,36 3.832,37 1.514,38 56.365,39 133.259,40 3.659,41 2.691,42 3.293,43 3.249,44 0.518,45 34.741,46 8.937,47 4.014,48 2.884,49 0.125,50 2.229,51 3.315,52 3.315,53 5.315,54 3.315,55 5.358,56 0.656,57 2.928,58 0.237,59 2,60 186.398,61 3.96,62 8.066}
{0 CHEMBL394355,1 177.79,2 2,3 4,4 2,5 1,6 0.049,7 1,8 1.692,9 2.323,10 3.594,11 1.971,12 5.074,13 2.758,14 1.831,15 2.697,16 5.659,17 1.683,18 1.063,19 8.648,20 11.501,21 11.442,22 13.825,23 1.831,24 15.025,25 5.659,26 2.697,27 3.229,28 2.988,29 13.31,30 10.551,31 9.602,32 7.129,33 10.889,34 8.437,35 4.184,36 6.969,37 2.828,38 67.102,39 203.718,40 3.355,41 5.836,42 3.371,43 3.346,44 0.139,45 23.653,46 13.125,47 4.061,48 3.31,49 0.921,50 2.179,51 3.367,52 3.367,53 5.367,54 3.367,55 2.489,56 0.784,57 2.984,58 0.046,60 118.775,61 2.332,62 6.851}
{0 CHEMBL395543,1 198.39,2 2,3 4,4 2,5 1,6 0.048,7 2,8 1.92,9 2.253,10 3.695,11 2.545,12 5.124,13 2.795,14 1.866,15 2.713,16 5.786,17 1.723,18 1.096,19 9.267,20 13.328,21 11.46,22 13.843,23 1.866,24 15.044,25 5.786,26 2.713,27 3.455,28 2.99,29 13.871,30 11.642,31 10.409,32 8.399,33 11.086,34 9.062,35 5.285,36 7.605,37 3.463,38 72.731,39 213.57,40 4.361,41 6.178,42 3.517,43 3.453,44 0.152,45 25.658,46 11.555,47 4.181,48 3.328,49 1.055,50 2.261,51 3.369,52 3.369,53 5.369,54 3.369,55 3.228,56 0.736,57 3.083,58 0.105,60 114.94,61 2.767,62 6.492}
{0 CHEMBL414,1 160.51,2 1,3 6,6 0.042,7 2,8 2.356,9 2.158,10 3.007,11 1.542,12 3.753,13 2.118,14 1.116,15 1.627,16 2.755,17 1.1,18 -0.463,19 6.067,20 6.525,21 10.926,22 13.282,23 1.116,24 14.47,25 2.755,26 1.627,27 2.687,28 2.317,29 10.31,30 7.283,31 6.804,32 4.819,33 7.609,34 4.696,35 2.359,36 3.168,37 1.303,38 46.806,39 118.265,40 3.574,41 2.092,42 3.07,43 3.032,44 0.364,45 24.927,46 10.061,47 3.522,48 2.665,49 -0.968,50 1.79,51 3.315,52 3.315,53 5.315,54 3.315,55 3.527,56 0.682,57 2.698,58 0.198,60 159.226,61 2.474,62 6.821}
{0 CHEMBL438861,1 258.72,2 2,3 4,6 0.04,7 2,8 2.615,9 2.101,10 3.965,11 2.625,12 5.47,13 3.298,14 2.368,15 2.811,16 6.833,17 2.201,18 1.637,19 11.233,20 19.176,21 11.578,22 13.952,23 2.368,24 15.152,25 6.833,26 2.811,27 3.624,28 2.998,29 16.793,30 14.14,31 12.28,32 9.498,33 13.036,34 10.475,35 5.891,36 8.92,37 4.14,38 82.996,39 240.675,40 3.371,41 7.538,42 3.934,43 3.84,44 0.199,45 31.863,46 9.038,47 4.221,48 3.549,49 1.466,50 2.866,51 3.378,52 3.378,53 5.378,54 3.378,55 9.514,56 0.656,57 3.336,58 0.199,60 209.108,61 3.57,62 6.408}
{0 CHEMBL442798,1 162.58,2 2,3 4,6 0.039,7 1,8 1.51,9 2.329,10 3.423,11 1.744,12 4.879,13 2.695,14 1.741,15 2.616,16 5.345,17 1.66,18 1.061,19 7.933,20 9.548,21 11.346,22 13.724,23 1.741,24 14.922,25 5.345,26 2.616,27 2.992,28 2.783,29 11.94,30 9.494,31 8.949,32 6.695,33 9.743,34 7.446,35 3.727,36 6.384,37 2.612,38 61.921,39 180.863,40 3.196,41 5.003,42 3.314,43 3.278,44 0.127,45 21.729,46 11.56,47 4.061,48 3.249,49 0.72,50 2.15,51 3.356,52 3.356,53 5.356,54 3.356,55 2.576,56 0.746,57 2.941,58 0.141,60 91.397,61 1.967,62 6.544}
{0 CHEMBL487938,1 384.66,2 4,3 19,4 3,5 12,6 0.032,7 5,8 4.577,9 1.883,10 4.154,11 2.796,12 5.893,13 3.696,14 2.708,15 3.095,16 8.325,17 2.675,18 2.107,19 14.333,20 32.657,21 11.543,22 13.855,23 2.708,24 15.028,25 8.325,26 3.095,27 3.653,28 3.417,29 21.716,30 18.254,31 15.114,32 12.106,33 15.497,34 11.837,35 7.323,36 9.783,37 5.241,38 98.145,39 251.065,40 3.883,41 7.406,42 4.373,43 4.264,44 0.455,45 47.096,46 7.316,47 4.488,48 3.807,49 1.985,50 3.073,51 3.316,52 3.316,53 5.316,54 3.316,55 19.977,56 0.606,57 3.656,58 0.209,59 14,60 387.278,61 5.912,62 9.699}
{0 CHEMBL51663,1 169.42,2 1,3 7,6 0.053,7 2,8 2.5,9 2.219,10 3.528,11 1.767,12 4.585,13 2.504,14 1.567,15 2.261,16 4.556,17 1.39,18 -0.058,19 6.681,20 7.486,21 11.062,22 13.419,23 1.567,24 14.607,25 4.556,26 2.261,27 3.13,28 2.539,29 11.681,30 8.248,31 7.503,32 5.213,33 8.519,34 5.441,35 2.673,36 3.919,37 1.53,38 53.19,39 140.964,40 3.812,41 2.914,42 3.115,43 3.099,44 0.192,45 27.687,46 12.455,47 3.682,48 3.06,49 -0.793,50 1.955,51 3.333,52 3.333,53 5.333,54 3.333,55 2.579,56 0.735,57 2.702,58 0.087,60 169.522,61 2.872,62 6.6}
{0 CHEMBL574,1 145.57,3 4,6 0.053,7 1,8 2.034,9 2.147,10 2.697,11 1,12 3.414,13 2,14 1,15 1.5,16 2.275,17 1,18 -1,19 5.4,20 5.841,21 10.818,22 13.198,23 1,24 14.396,25 2.275,26 1.5,27 2.687,28 2.186,29 8.733,30 6.928,31 5.893,32 4.641,33 6.71,34 3.997,35 2.279,36 2.642,37 1.243,38 40.187,39 102.943,40 2.557,41 1.912,42 3.066,43 2.945,44 0.177,45 19.178,46 8.562,47 3.284,48 2.5,49 -1,50 1.331,51 3.313,52 3.313,53 5.313,54 3.313,55 4.505,56 0.637,57 2.641,58 0.293,60 126.711,61 1.981,62 5.49}
{0 CHEMBL804,1 143.48,3 4,6 0.053,7 1,8 2.186,9 2.147,10 2.807,11 1,12 3.414,13 2,14 1,15 1.5,16 2.275,17 1,18 -0.883,19 5.614,20 5.769,21 10.818,22 13.198,23 1,24 14.396,25 2.275,26 1.5,27 2.687,28 2.191,29 9.233,30 7.062,31 6.182,32 4.708,33 7.118,34 4.286,35 2.323,36 2.809,37 1.266,38 43.363,39 112.702,40 2.897,41 2.155,42 2.987,43 2.871,44 0.046,45 19.178,46 11.274,47 3.146,48 2.5,49 -1,50 1.331,51 3.313,52 3.313,53 5.313,54 3.313,55 3.264,56 0.709,57 2.59,58 0.119,60 130.546,61 2.181,62 5.96}