"molecule_id","CATS2D_08_DA","P_VSA_s_5","GGI9","ATSC8s","SpDiam_AEA.bo.","CATS2D_04_DL","NaaNH","nPyrroles","SaaNH","SpMax1_Bh.i.","CATS2D_03_DL","Eig04_AEA.dm.","CATS2D_08_AP","CATS2D_08_AA","CATS2D_07_LL","P_VSA_MR_5","SpMax8_Bh.s.","CATS2D_08_DP","C.034","CATS2D_06_DL","CATS2D_06_PL","SpMax1_Bh.e.","SpMax1_Bh.v.","SpMax2_Bh.i.","GGI6","GGI2","SM06_AEA.bo.","nCsp2","Psi_i_s","Eig08_EA.bo.","ATS4s","CATS2D_08_DD","Eig05_AEA.dm.","SM05_EA.ri.","GMTIV","piPC05","piPC06","piPC07","SM04_EA.bo.","SM06_EA.bo.","SM07_AEA.bo.","SM08_AEA.bo.","Eig03_AEA.dm.","ATSC8e","ZM1Kup","CATS2D_05_DL","ATS6s","SssNH","ATS5s","ZM1MulPer","Eig02_AEA.dm.","P_VSA_m_2","C.028","CATS2D_01_DP","CATS2D_02_PL","CATS2D_09_PP","Eig14_AEA.ri.","Eig14_EA","Eig14_EA.bo.","Eig14_EA.ed.","Eig14_EA.ri.","H.051","nAB","nCar","nN.","pXC50"
{3 0.3,4 174.941,5 5.518,6 2,10 4.138,11 2,12 2.668,15 6,16 21.118,17 4.686,19 1,22 4.117,23 4.018,24 3.97,25 0.782,26 4.222,27 10.516,28 15,29 79.167,30 1.5,31 5.991,33 2.38,34 6.549,35 28966,36 6.023,37 6.441,38 6.865,39 7.42,40 10.101,41 11.989,42 13.476,43 3.203,44 0.987,45 637.267,47 5.911,49 5.759,50 558.789,51 4.462,52 167.794,53 1,58 -1,59 -1,60 -2.901,61 -0.7,63 17,64 15,66 4.985}
{0 CHEMBL1337519,1 3,2 36.022,3 0.263,4 162.238,5 5.669,6 7,10 4.053,11 6,12 2.595,13 1,14 2,15 8,16 43.781,17 4.725,18 1,20 1,22 4.066,23 3.966,24 3.963,25 0.446,26 3.333,27 10.329,28 13,29 80.5,30 1.5,31 6.046,32 1,33 2.494,34 6.3,35 32444,36 5.508,37 5.666,38 5.854,39 7.187,40 9.841,41 11.79,42 13.267,43 3.562,44 0.922,45 638.378,46 4,47 5.467,48 4.76,49 5.803,50 553.523,51 4.46,52 165.408,58 -1,59 -1,60 -3,61 -0.746,63 12,64 12,66 7.159}
{0 CHEMBL14060,5 4.336,6 1,10 3.906,11 2,12 -0.057,17 0.744,22 3.879,23 3.802,24 2.982,26 0.444,27 8.289,28 6,29 17.667,31 3.799,33 -1,34 3.632,35 500,36 4.038,37 2.784,39 5.542,40 7.787,41 9.575,42 10.875,43 1,45 94.15,47 0.693,49 2.565,50 93.635,51 1.521,52 47.381,63 6,64 6,66 4.194}
{0 CHEMBL1446150,1 3,2 36.022,3 0.182,4 77.586,5 5.666,6 6,10 4.05,11 6,12 2.535,13 1,14 2,15 8,16 36.022,17 3.884,18 1,22 4.065,23 3.965,24 3.93,25 0.405,26 2.444,27 10.125,28 13,29 59.361,30 1.5,31 5.666,32 1,33 2.381,34 5.978,35 19229,36 5.422,37 5.474,38 5.645,39 7.091,40 9.748,41 11.575,42 13.044,43 2.937,44 0.449,45 388.248,46 5,47 5.217,48 5.176,49 5.523,50 427.105,51 3.562,52 157.964,58 -1,59 -1.5,60 -3,61 -1,63 12,64 12,66 8.319}
{0 CHEMBL1614844,1 3,2 36.022,3 0.192,4 100.316,5 5.668,6 7,10 4.06,11 5,12 2.596,13 1,14 2,15 6,16 36.022,17 4.674,18 1,20 1,22 4.068,23 3.966,24 4,25 0.446,26 2.667,27 10.264,28 13,29 71.25,30 1.585,31 5.891,32 1,33 2.494,34 6.175,35 25439,36 5.552,37 5.68,38 5.935,39 7.228,40 9.888,41 11.714,42 13.183,43 3.561,44 0.545,45 485.161,46 3,47 5.477,48 4.895,49 5.772,50 483.225,51 3.78,52 162.89,57 0.005,58 -1,59 -1.258,60 -2.071,61 -1,63 12,64 12,66 7.173}
{0 CHEMBL1615215,1 3,2 36.022,3 0.127,4 86.634,5 5.762,6 6,10 4.051,11 6,12 2.487,13 1,14 2,15 8,16 46.16,17 3.674,18 1,22 4.064,23 3.964,24 3.934,25 0.249,26 2,27 9.955,28 7,29 51.25,30 0.618,31 5.643,32 1,33 1.679,34 5.965,35 10577,36 4.96,37 5.155,38 5.329,39 6.83,40 9.543,41 11.417,42 12.9,43 2.589,44 0.453,45 318.045,46 4,47 5.178,48 5.541,49 5.51,50 326.186,51 3.562,52 123.939,58 -1,59 -1.561,60 -3,61 -1,63 6,64 6,66 6.293}
{0 CHEMBL1615280,1 3,2 36.022,3 0.178,4 85.105,5 5.677,6 9,10 4.056,11 7,12 2.521,13 1,14 2,15 10,16 53.672,17 3.994,18 1,20 3,22 4.067,23 3.968,24 3.976,25 0.405,26 2.889,27 10.197,28 13,29 60.583,30 1.5,31 5.845,32 1,33 2.11,34 6.249,35 17433,36 5.483,37 5.57,38 5.73,39 7.133,40 9.8,41 11.652,42 13.126,43 3.124,44 0.443,45 372.045,46 5,47 5.603,48 5.442,49 5.782,50 384.255,51 3.573,52 175.299,57 0.005,58 -1,59 -1.136,60 -2.07,61 -1,63 12,64 12,66 5.251}
{0 CHEMBL1615281,1 3,2 36.022,3 0.182,4 86.685,5 5.666,6 6,10 4.05,11 6,12 2.534,13 1,14 2,15 8,16 36.022,17 3.931,18 1,22 4.065,23 3.965,24 3.939,25 0.405,26 2.444,27 10.125,28 13,29 63.25,30 1.5,31 5.714,32 1,33 2.376,34 6.017,35 19229,36 5.422,37 5.474,38 5.645,39 7.091,40 9.748,41 11.575,42 13.044,43 2.917,44 0.485,45 448.156,46 4,47 5.272,48 5.007,49 5.561,50 427.105,51 3.562,52 163.584,58 -1,59 -1.5,60 -3,61 -1,63 12,64 12,66 8.194}
{0 CHEMBL1643289,1 3,2 36.022,3 0.082,4 83.91,5 5.693,6 7,10 4.05,11 6,12 2.516,13 1,14 2,15 6,16 38.127,17 3.775,18 1,20 2,22 4.064,23 3.964,24 3.945,25 0.305,26 2.222,27 10.063,28 13,29 57.083,30 1.5,31 5.678,32 1,33 1.68,34 5.961,35 16223,36 5.335,37 5.342,38 5.509,39 7.035,40 9.693,41 11.512,42 12.984,43 2.725,44 0.456,45 358.045,46 5,47 5.314,48 5.304,49 5.503,50 368.874,51 3.55,52 166.474,58 -1,59 -1.5,60 -3,61 -1,63 12,64 12,66 6.357}
{0 CHEMBL1643290,1 3,2 36.022,3 0.165,4 99.697,5 5.711,6 10,10 4.065,11 8,12 2.518,13 1,14 2,15 16,16 36.022,17 4.069,18 1,20 4,22 4.07,23 3.973,24 4.001,25 0.548,26 2.889,27 10.294,28 19,29 68.583,30 1.908,31 5.936,32 1,33 2.361,34 6.283,35 27839,36 5.784,37 5.833,38 6.136,39 7.276,40 9.879,41 11.731,42 13.19,43 3.293,44 0.535,45 424.045,46 8,47 5.878,48 5.655,49 5.927,50 438.327,51 3.622,52 214.935,57 0.48,58 -0.521,59 -0.648,60 -1.269,61 -0.511,63 18,64 18,66 5.364}
{0 CHEMBL1643291,1 3,2 81.976,3 0.182,4 75.083,5 5.666,6 6,10 4.05,11 6,12 2.533,13 1,14 2,15 8,16 36.022,17 3.762,18 1,22 4.065,23 3.965,24 3.929,25 0.405,26 2.444,27 10.125,28 13,29 58,30 1.5,31 5.649,32 1,33 2.373,34 5.967,35 19229,36 5.422,37 5.474,38 5.645,39 7.091,40 9.748,41 11.575,42 13.044,43 2.905,44 0.434,45 380.699,46 5,47 5.197,48 5.235,49 5.51,50 427.105,51 3.562,52 157.518,58 -1,59 -1.5,60 -3,61 -1,63 12,64 12,66 8.125}
{0 CHEMBL1643292,1 3,2 36.022,3 0.182,4 74.045,5 5.666,6 6,10 4.05,11 6,12 2.53,13 1,14 2,15 8,16 36.022,17 3.726,18 1,22 4.064,23 3.965,24 3.927,25 0.405,26 2.444,27 10.125,28 13,29 57.37,30 1.5,31 5.64,32 1,33 2.35,34 5.947,35 19229,36 5.422,37 5.474,38 5.645,39 7.091,40 9.748,41 11.575,42 13.044,43 2.838,44 0.415,45 375.694,46 5,47 5.188,48 5.262,49 5.503,50 427.105,51 3.562,52 156.123,58 -1,59 -1.5,60 -3,61 -1,63 12,64 12,66 8.167}
{0 CHEMBL1643293,1 3,2 36.022,3 0.322,4 225.046,5 5.674,6 7,10 4.058,11 6,12 3.562,13 1,14 2,15 8,16 51.541,17 7.431,18 1,20 1,22 4.068,23 3.968,24 3.988,25 0.731,26 4,27 10.543,28 13,29 105.417,30 1.979,31 6.282,32 1,33 2.643,34 6.565,35 51172,36 5.71,37 5.914,38 6.152,39 7.322,40 9.974,41 12.01,42 13.492,43 4.439,44 1.169,45 922.712,46 4,47 6.84,48 4.005,49 6.244,50 742.228,51 4.482,52 166.877,57 0.155,58 -0.825,59 -1,60 -2.07,61 -0.7,63 12,64 12,66 7.182}
{0 CHEMBL1643294,1 3,2 36.022,3 0.168,4 81.631,5 5.674,6 6,10 4.051,11 6,12 2.519,13 1,14 2,15 6,16 36.022,17 3.995,18 1,20 1,22 4.065,23 3.965,24 3.936,25 0.405,26 2.667,27 10.153,28 13,29 60.75,30 1.5,31 5.76,32 1,33 1.948,34 6.077,35 18354,36 5.448,37 5.512,38 5.675,39 7.11,40 9.78,41 11.608,42 13.084,43 3.033,44 0.502,45 409.781,46 4,47 5.419,48 5.216,49 5.72,50 411.185,51 3.571,52 170.589,57 0.005,58 -1,59 -1.264,60 -2.479,61 -1,63 12,64 12,66 6.325}
{0 CHEMBL1643295,1 4,2 36.022,3 0.223,4 106.471,5 5.668,6 7,10 4.053,11 6,12 2.585,13 1,14 3,15 8,16 44.847,17 3.98,18 1,20 2,22 4.066,23 3.966,24 3.96,25 0.405,26 2.889,27 10.22,28 14,29 65.917,30 1.5,31 5.846,32 1,33 2.488,34 6.247,35 22306,36 5.508,37 5.666,38 5.854,39 7.16,40 9.809,41 11.667,42 13.133,43 3.54,44 0.587,45 425.781,46 4,47 5.354,48 5.151,49 5.688,50 431.239,51 3.565,52 171.607,57 0.092,58 -1,59 -1.29,60 -2.083,61 -1,62 3,63 12,64 12,66 6.328}
{0 CHEMBL1643296,1 3,2 36.022,3 0.223,4 91.253,5 5.668,6 7,10 4.055,11 6,12 2.542,13 1,14 2,15 8,16 53.672,17 3.91,18 1,20 3,22 4.066,23 3.967,24 3.974,25 0.405,26 2.889,27 10.184,28 13,29 60.583,30 1.5,31 5.834,32 1,33 2.419,34 6.214,35 18153,36 5.48,37 5.606,38 5.789,39 7.126,40 9.776,41 11.631,42 13.098,43 2.991,44 0.487,45 372.045,46 5,47 5.354,48 5.329,49 5.697,50 384.458,51 3.562,52 175.299,58 -1,59 -1.183,60 -2.083,61 -1,63 12,64 12,66 5.245}
{0 CHEMBL1643297,1 3,2 36.022,3 0.203,4 100.496,5 5.671,6 7,10 4.055,11 6,12 2.528,13 1,14 2,15 8,16 52.45,17 3.97,18 1,20 2,22 4.066,23 3.967,24 3.971,25 0.465,26 2.444,27 10.15,28 13,29 61.75,30 1.5,31 5.827,32 1,33 2.342,34 6.086,35 19968,36 5.483,37 5.585,38 5.794,39 7.113,40 9.76,41 11.596,42 13.062,43 2.784,44 0.538,45 374.045,46 5,47 5.46,48 5.358,49 5.72,50 385.99,51 3.562,52 174.077,57 0.153,58 -0.851,59 -1.115,60 -2.07,61 -0.852,63 12,64 12,66 5.322}
{0 CHEMBL1643298,1 3,2 36.022,3 0.203,4 95.538,5 5.675,6 6,10 4.052,11 6,12 2.537,13 1,14 2,15 10,16 54.508,17 4.064,18 1,22 4.066,23 3.965,24 3.942,25 0.465,26 2.444,27 10.156,28 13,29 65.25,30 1.5,31 5.852,32 1,33 2.405,34 6.044,35 24343,36 5.487,37 5.597,38 5.808,39 7.118,40 9.761,41 11.6,42 13.065,43 2.901,44 0.544,45 421.781,46 4,47 5.486,48 5.29,49 5.745,50 423.415,51 3.562,52 178.193,57 0.155,58 -0.823,59 -0.978,60 -1.92,61 -0.766,63 12,64 12,66 7.453}
{0 CHEMBL1643299,1 3,2 36.022,3 0.228,4 110.584,5 5.72,6 7,10 4.057,11 6,12 2.528,13 1,14 2,15 14,16 62.588,17 4.063,18 1,20 2,22 4.067,23 3.968,24 3.975,25 0.465,26 2.444,27 10.172,28 13,29 67.75,30 1.5,31 5.962,32 1,33 2.343,34 6.086,35 28348,36 5.5,37 5.608,38 5.823,39 7.132,40 9.764,41 11.61,42 13.072,43 2.784,44 0.571,45 390.045,46 5,47 5.648,48 5.417,49 5.868,50 402.637,51 3.562,52 184.215,57 0.824,58 -0.177,59 -0.216,60 -0.375,61 -0.174,63 12,64 12,66 5.187}
{0 CHEMBL1643300,1 4,2 52.623,3 0.182,4 94.563,5 5.666,6 7,10 4.051,11 6,12 2.646,13 1,14 3,15 8,16 67.081,17 3.962,18 1,20 1,22 4.065,23 3.965,24 3.95,25 0.405,26 2.444,27 10.205,28 13,29 63.75,30 1.5,31 5.765,32 1,33 2.512,34 6.084,35 20886,36 5.508,37 5.666,38 5.854,39 7.135,40 9.783,41 11.648,42 13.112,43 3.562,44 0.475,45 405.69,46 4,47 5.274,48 5.131,49 5.593,50 418.927,51 4.057,52 205.31,58 -1,59 -1.372,60 -3,61 -1,63 12,64 12,66 7.299}
{0 CHEMBL1643301,1 3,2 52.623,3 0.168,4 77.037,5 5.671,6 7,10 4.052,11 6,12 2.796,13 1,14 2,15 8,16 67.081,17 3.996,18 1,20 1,22 4.065,23 3.966,24 3.952,25 0.405,26 2.667,27 10.218,28 13,29 63.75,30 1.5,31 5.799,32 1,33 2.514,34 6.124,35 19686,36 5.517,37 5.624,38 5.783,39 7.142,40 9.808,41 11.668,42 13.138,43 3.562,44 0.42,45 405.69,46 4,47 5.501,48 5.065,49 5.699,50 418.748,51 4.071,52 205.31,57 0.005,58 -1,59 -1.309,60 -2.479,61 -1,63 12,64 12,66 6.272}
{0 CHEMBL1643302,1 3,2 36.022,3 0.208,4 85.974,5 5.67,6 6,10 4.054,11 6,12 2.585,13 1,14 2,15 10,16 36.022,17 4.229,18 1,22 4.067,23 3.967,24 3.966,25 0.524,26 2.444,27 10.296,28 19,29 70.417,30 2.014,31 5.859,32 1,33 2.498,34 6.139,35 34587,36 5.776,37 5.833,38 6.135,39 7.301,40 9.898,41 11.726,42 13.178,43 3.067,44 0.528,45 469.781,46 4,47 5.542,48 5.284,49 5.753,50 474.766,51 3.562,52 212.331,57 0.655,58 -0.315,59 -0.407,60 -0.769,61 -0.3,63 18,64 18,66 6.252}
{0 CHEMBL1643303,1 3,2 36.022,3 0.142,4 94.665,5 5.677,6 9,10 4.067,11 7,12 2.521,13 1,14 2,15 11,16 36.022,17 3.996,18 1,20 4,22 4.071,23 3.979,24 4.007,25 0.544,26 2.889,27 10.316,28 19,29 66.917,30 1.959,31 5.862,32 1,33 2.257,34 6.287,35 26684,36 5.863,37 5.992,38 6.315,39 7.314,40 9.947,41 11.761,42 13.228,43 3.011,44 0.522,45 422.045,46 7,47 5.688,48 5.471,49 5.828,50 436.35,51 3.569,52 208.215,57 0.398,58 -0.602,59 -0.8,60 -1.415,61 -0.595,63 18,64 18,66 5.253}
{0 CHEMBL1643304,1 3,2 36.022,3 0.198,4 79.441,5 5.671,6 6,10 4.053,11 7,12 2.593,13 1,14 2,15 10,16 44.847,17 3.925,18 1,22 4.066,23 3.966,24 3.959,25 0.487,26 2.889,27 10.215,28 13,29 62.417,30 1.5,31 5.82,32 1,33 2.506,34 6.193,35 20293,36 5.521,37 5.624,38 5.774,39 7.167,40 9.831,41 11.668,42 13.139,43 3.022,44 0.476,45 417.781,46 5,47 5.483,48 5.314,49 5.744,50 419.984,51 3.569,52 173.124,57 0.115,58 -0.877,59 -1.178,60 -2.079,61 -0.877,63 12,64 12,66 7.309}
{0 CHEMBL1643305,1 3,2 36.022,3 0.251,4 85.275,5 5.675,6 8,10 4.12,11 6,12 2.588,13 1,14 2,15 8,16 38.556,17 3.991,18 1,20 4,22 4.103,23 4.052,24 4.034,25 0.444,26 3.111,27 10.453,28 19,29 67.75,30 2.193,31 5.903,32 1,33 2.498,34 6.536,35 30885,36 6.065,37 6.342,38 6.744,39 7.426,40 10.073,41 11.906,42 13.378,43 3.353,44 0.475,45 440.045,46 6,47 5.499,48 5.467,49 5.778,50 454.743,51 3.564,52 198.169,57 0.768,58 -0.237,59 -0.312,60 -0.604,61 -0.234,63 18,64 18,66 6.138}
{0 CHEMBL1643306,1 3,2 36.022,3 0.163,4 85.047,5 5.668,6 9,10 4.055,11 6,12 2.521,13 1,14 2,15 8,16 53.672,17 3.966,18 1,20 3,22 4.066,23 3.967,24 3.972,25 0.323,26 2.222,27 10.19,28 13,29 58.917,30 1.5,31 5.768,32 1,33 2.147,34 6.173,35 16438,36 5.456,37 5.619,38 5.625,39 7.15,40 9.804,41 11.638,42 13.106,43 2.881,44 0.452,45 370.045,46 4,47 5.427,48 5.346,49 5.647,50 382.921,51 3.563,52 169.008,58 -1,59 -1.264,60 -3,61 -1,63 12,64 12,66 6.502}
{0 CHEMBL1643307,1 3,2 36.022,3 0.162,4 101.614,5 5.683,6 8,10 4.074,11 6,12 2.533,13 1,14 2,15 8,16 43.625,17 3.859,18 1,20 2,22 4.072,23 3.979,24 4.019,25 0.39,26 2.667,27 10.24,28 13,29 59.417,30 1.5,31 5.77,32 1,33 2.361,34 6.272,35 19019,36 5.585,37 5.759,38 5.97,39 7.186,40 9.847,41 11.693,42 13.165,43 3.137,44 0.557,45 380.045,46 6,47 5.321,48 5.423,49 5.626,50 391.554,51 3.563,52 158.961,57 0.144,58 -0.867,59 -1.171,60 -2.375,61 -0.874,63 12,64 12,66 6.313}
{0 CHEMBL16909,3 0.12,4 18.634,5 5.432,6 2,10 4.051,11 4,12 2.217,15 4,17 3.674,22 4.064,23 3.965,24 3.931,25 0.162,26 2.444,27 10.068,28 12,29 51.583,30 1.153,31 5.474,33 1.69,34 5.94,35 12547,36 5.493,37 5.686,38 5.977,39 7.073,40 9.749,41 11.525,42 13.003,43 2.564,44 0.124,45 328.246,47 4.965,49 5.094,50 345.491,51 2.759,52 183.146,55 2,58 -1,59 -1.5,60 -3,61 -1,63 12,64 12,66 5.143}
{0 CHEMBL17,4 13.705,5 5.552,6 1,10 4.089,11 3,12 2.14,17 4.478,20 1,21 1,22 4.126,23 4.04,24 3.792,26 3.111,27 10.351,28 6,29 56.722,30 -1.152,31 5.716,33 1.713,34 6.227,35 9869,36 5.329,37 5.592,38 5.596,39 7.231,40 10.133,41 11.884,42 13.427,43 3.207,44 0.087,45 385.694,46 3,47 6.097,49 5.65,50 469.295,51 4.618,52 91.638,57 -0.94,58 -1.753,59 -2.231,60 -6.423,61 -1.436,63 6,64 6,66 6.059}
{0 CHEMBL1772,4 14.74,5 4.75,6 3,10 3.948,11 3,12 1,16 2.535,17 1.992,22 3.926,23 3.853,24 3.469,25 0.162,26 0.889,27 8.97,28 7,29 33.5,30 -1.5,31 4.805,33 0.845,34 4.911,35 2631,36 4.541,37 4.227,38 4.202,39 6,40 8.276,41 10.291,42 11.622,43 2.352,44 0.077,45 202.035,46 3,47 4.359,49 4.711,50 191.873,51 2.754,52 44.535,62 2,63 6,64 6,66 4.967}
{0 CHEMBL18,4 18.515,5 5.534,10 4.105,11 1,12 1.592,16 15.562,17 3.507,19 1,20 1,21 1,22 4.119,23 4.046,24 3.771,25 0.385,26 2,27 10.069,28 7,29 43.417,30 -0.358,31 5.025,33 1.53,34 5.854,35 6932,36 5.672,37 6.087,38 6.367,39 7.097,40 9.907,41 11.563,42 13.073,43 2.609,44 0.148,45 315.885,46 2,47 5.057,49 4.991,50 340.248,51 3.01,52 98.057,53 1,57 -0.858,58 -1.701,59 -2.012,60 -4.541,61 -1.403,63 10,64 7,66 5.987}
{0 CHEMBL19,4 59.292,5 5.684,10 3.958,11 1,12 2.708,16 45.276,17 3.62,22 3.987,23 3.824,24 3.668,25 0.245,26 2,27 9.899,28 3,29 44.75,30 -1.158,31 5.02,33 2.213,34 5.774,35 5642,36 4.431,37 4.575,38 4.511,39 6.666,40 9.438,41 11.39,42 12.896,43 3.486,44 0.302,45 327.175,47 5.012,49 5.188,50 349.518,51 4.164,52 90.361,57 -1.159,58 -1.927,59 -2.637,60 -7.213,61 -1.755,62 3,66 6.107}
{0 CHEMBL20,2 18.011,4 64.753,5 5.547,10 3.981,11 1,12 1.537,16 27.337,17 3.069,22 4.014,23 3.87,24 3.654,25 0.245,26 1.556,27 9.821,28 3,29 43.25,30 -1.338,31 5.081,33 0.804,34 5.624,35 5254,36 4.523,37 4.79,38 4.523,39 6.708,40 9.498,41 11.312,42 12.82,43 2.52,44 0.323,45 315.863,47 4.334,48 2.283,49 4.739,50 339.491,51 3.532,52 96.659,62 3,63 5,64 2,66 6.319}
{0 CHEMBL21,4 5.99,5 5.377,6 2,10 4.038,11 4,12 1,17 1.992,22 4.058,23 3.958,24 3.642,26 1.778,27 9.708,28 6,29 34.25,30 -1.549,31 5.056,33 0.407,34 5.625,35 2394,36 4.676,37 4.751,38 4.343,39 6.651,40 9.462,41 11.211,42 12.729,43 1.648,44 0.032,45 202.956,47 4.409,49 4.522,50 219.75,51 2.482,52 106.401,55 2,63 6,64 6,66 5.021}
{0 CHEMBL2179304,3 0.194,4 25.01,5 5.684,6 2,10 4.144,11 2,12 3.009,15 4,16 23.306,17 3.835,19 1,22 4.123,23 4.027,24 3.974,25 0.514,26 3.556,27 10.447,28 14,29 57.917,30 1.717,31 5.752,33 2.551,34 6.479,35 20310,36 6.098,37 6.504,38 6.984,39 7.421,40 10.121,41 11.92,42 13.411,43 3.232,44 0.202,45 409.439,47 5.281,49 5.521,50 443.262,51 4.475,52 159.46,53 1,57 0.309,58 -0.611,59 -0.766,60 -1.743,61 -0.544,62 3,63 17,64 14,66 6.939}
{0 CHEMBL2179305,3 0.184,4 23.692,5 5.684,6 2,10 4.141,11 2,12 2.98,15 4,16 20.771,17 3.775,19 1,22 4.12,23 4.024,24 3.969,25 0.353,26 3.333,27 10.397,28 14,29 56.25,30 1.716,31 5.695,33 2.524,34 6.413,35 19129,36 6.054,37 6.438,38 6.924,39 7.377,40 10.083,41 11.874,42 13.368,43 3.232,44 0.194,45 401.439,47 5.213,49 5.46,50 434.507,51 4.473,52 156.926,57 0.244,58 -0.707,59 -0.917,60 -1.79,61 -0.663,63 17,64 14,66 6.873}
{0 CHEMBL2179306,3 0.274,4 88.687,5 5.685,6 2,10 4.148,11 2,12 3.232,15 8,16 19.483,17 4.627,19 1,22 4.128,23 4.041,24 3.981,25 0.618,26 4.444,27 10.598,28 15,29 80.167,30 2.055,31 6.07,33 2.985,34 6.662,35 36845,36 6.157,37 6.587,38 7.096,39 7.49,40 10.186,41 12.077,42 13.571,43 4.433,44 0.611,45 666.128,47 5.563,49 5.835,50 605.834,51 4.5,52 151.943,57 0.5,58 -0.442,59 -0.565,60 -1.197,61 -0.404,63 17,64 15,66 6.213}
{0 CHEMBL2179307,3 0.194,4 25.912,5 5.684,6 2,10 4.144,11 2,12 3.062,15 6,16 11.724,17 3.779,19 1,22 4.125,23 4.037,24 3.973,25 0.514,26 3.556,27 10.447,28 15,29 59.028,30 1.717,31 5.736,33 2.757,34 6.449,35 23162,36 6.098,37 6.504,38 6.984,39 7.421,40 10.121,41 11.92,42 13.411,43 3.233,44 0.223,45 415.998,47 5.302,49 5.494,50 479.417,51 4.475,52 144.499,57 0.315,58 -0.611,59 -0.766,60 -1.743,61 -0.518,63 17,64 15,66 6.385}
{0 CHEMBL2179308,3 0.194,4 28.107,5 5.685,6 2,10 4.145,11 2,12 3.036,15 6,16 11.724,17 3.787,19 1,22 4.126,23 4.036,24 3.974,25 0.535,26 3.556,27 10.457,28 15,29 60.417,30 1.717,31 5.8,33 2.702,34 6.491,35 23259,36 6.118,37 6.533,38 7.023,39 7.429,40 10.127,41 11.93,42 13.42,43 3.233,44 0.274,45 437.53,47 5.38,49 5.588,50 463.625,51 4.475,52 157.124,57 0.462,58 -0.462,59 -0.58,60 -1.152,61 -0.415,63 17,64 15,66 6.06}
{0 CHEMBL218490,2 18.011,4 114.256,5 5.957,6 3,10 4.144,11 3,12 2.904,16 40.301,17 3.98,20 1,21 1,22 4.182,23 4.115,24 3.842,25 0.589,26 3.778,27 10.432,28 4,29 54.833,30 0.694,31 5.843,33 1.798,34 6.331,35 9443,36 5.4,37 5.896,38 5.839,39 7.247,40 10.164,41 11.974,42 13.529,43 3.222,44 0.627,45 361.168,47 6.193,48 3.18,49 5.462,50 404.918,51 4.661,52 84.255,57 -0.311,58 -1.154,59 -1.673,60 -3.678,61 -1,63 5,64 4,66 6.128}
{0 CHEMBL220491,2 18.011,3 0.105,4 144.906,5 5.964,6 2,10 4.141,11 3,12 2.595,15 1,16 41.799,17 4.215,22 4.172,23 4.09,24 3.845,25 0.827,26 3.778,27 10.454,28 4,29 63.5,30 1.231,31 5.981,33 2.184,34 6.497,35 16123,36 5.461,37 5.958,38 5.949,39 7.267,40 10.17,41 11.99,42 13.542,43 3.037,44 0.901,45 440.549,46 1,47 6.467,48 3.197,49 5.806,50 471.866,51 4.628,52 96.635,58 -1,59 -1.174,60 -3,61 -0.944,63 5,64 4,66 6.076}
{0 CHEMBL220492,1 1,4 131.263,5 5.71,10 4,12 3.366,13 1,14 2,15 4,16 44.486,17 3.935,22 4.008,23 3.817,24 3.809,25 1.119,26 3.556,27 10.389,29 58.667,30 0.709,31 5.823,33 2.757,34 7.246,35 13822,36 4.673,37 4.787,38 5.03,39 6.812,40 9.435,41 11.872,42 13.365,43 3.827,44 1.203,45 498.057,47 6.029,49 6.053,50 455.414,51 4.167,52 75.777,58 -1,59 -1,60 -3,61 -1,66 6.214}
{0 CHEMBL228274,3 0.151,4 62.399,5 5.523,6 2,10 4.11,11 4,12 2.547,15 1,16 17.65,17 3.721,20 4,22 4.085,23 4.019,24 3.884,25 0.852,26 3.556,27 10.076,28 12,29 54.333,30 1.171,31 5.808,33 2.204,34 6.528,35 14560,36 5.681,37 5.846,38 6.14,39 6.943,40 9.381,41 11.491,42 12.92,43 3.075,44 0.427,45 351.77,46 2,47 5.775,49 5.806,50 333.798,51 3.146,52 113.132,57 0.341,58 -0.602,59 -0.654,60 -1.421,61 -0.563,63 12,64 12,66 6.086}
{0 CHEMBL237251,1 7,2 18.011,3 0.504,4 370.768,5 5.67,6 8,10 4.176,11 8,12 3.535,14 7,15 9,16 26.836,17 6.469,20 4,22 4.189,23 4.123,24 4.03,25 1.384,26 5.556,27 11.015,28 17,29 114.917,30 2.626,31 6.52,32 2,33 3.266,34 7.029,35 75475,36 6.505,37 7.009,38 7.534,39 7.955,40 10.794,41 12.524,42 14.047,43 4.661,44 1.963,45 800.114,46 5,47 6.566,48 2.169,49 6.591,50 824.165,51 5.173,52 180.56,57 1.186,58 0.235,59 0.293,60 0.659,61 0.22,62 3,63 17,64 16,66 6.9}
{0 CHEMBL25600,1 3,2 36.022,3 0.142,4 75.519,5 5.664,6 7,10 4.05,11 6,12 2.48,13 1,14 2,15 8,16 36.022,17 3.728,18 1,20 1,22 4.064,23 3.965,24 3.931,25 0.323,26 2,27 10.057,28 13,29 55.583,30 1.5,31 5.629,32 1,33 1.679,34 5.939,35 14340,36 5.345,37 5.377,38 5.57,39 7.03,40 9.693,41 11.509,42 12.983,43 2.576,44 0.421,45 354.045,46 4,47 5.189,48 5.226,49 5.495,50 365.013,51 3.562,52 163.939,58 -1,59 -1.5,60 -3,61 -1,63 12,64 12,66 6.449}
{0 CHEMBL26,2 18.011,3 0.232,4 88.247,5 5.778,6 4,10 4.061,11 4,12 2.824,15 3,16 41.346,17 4.006,22 4.076,23 3.98,24 3.954,25 0.509,26 3.556,27 10.142,28 7,29 59.417,30 1.188,31 5.938,33 1.811,34 6.285,35 14673,36 5.268,37 5.547,38 5.654,39 6.979,40 9.698,41 11.61,42 13.097,43 3.11,44 0.521,45 389.093,46 2,47 6.123,48 2.862,49 5.838,50 386.075,51 3.596,52 126.634,57 0.177,58 -0.84,59 -1.156,60 -2.493,61 -0.858,63 6,64 6,66 5.638}
{0 CHEMBL265674,5 5.43,10 3.974,11 1,12 0.753,16 0.501,17 0.999,22 4.01,23 3.865,24 3.534,26 1.556,27 9.691,28 2,29 34.083,30 -2,31 4.679,33 0.019,34 5.435,35 2508,36 4.243,37 4.227,39 6.611,40 9.45,41 11.204,42 12.731,43 1.482,45 243.107,47 3.807,49 4.433,50 274.386,51 2.485,52 98.015,55 1,63 5,64 2,66 4.938}
{0 CHEMBL266026,2 16.405,3 0.183,4 63.796,5 5.715,6 6,10 4.088,11 8,12 2.483,15 8,16 18.511,17 4.442,22 4.103,23 4.004,24 4.001,25 0.327,26 3.778,27 10.436,28 12,29 64.5,30 1.5,31 5.932,33 1.823,34 6.381,35 19395,36 5.511,37 5.693,38 5.714,39 7.369,40 10.183,41 11.942,42 13.464,43 2.73,44 0.305,45 407.62,46 1,47 5.543,48 2.42,49 5.621,50 436.721,51 4.661,52 167.553,55 2,58 -1,59 -1.5,60 -3,61 -1,63 12,64 12,66 6.213}
{0 CHEMBL266240,4 22.907,5 5.561,6 4,10 4.097,11 3,12 2.213,17 4.738,20 1,21 1,22 4.129,23 4.039,24 3.794,26 3.111,27 10.351,28 6,29 56.611,30 -1.119,31 5.963,33 1.496,34 6.298,35 8809,36 5.25,37 5.693,38 5.388,39 7.231,40 10.134,41 11.885,42 13.429,43 2.854,44 0.137,45 368.803,47 6.197,49 5.407,50 425.622,51 4.628,52 123.791,55 1,57 -0.92,58 -1.735,59 -2.174,60 -6.522,61 -1.469,63 6,64 6,66 5.764}
{0 CHEMBL268177,4 6.402,5 5.396,6 1,10 4.035,11 5,12 1.648,17 2.288,22 4.058,23 3.974,24 3.638,26 2.222,27 9.823,28 6,29 36.037,30 -1.548,31 5.058,33 0.564,34 5.643,35 3621,36 4.857,37 4.913,38 4.699,39 6.75,40 9.56,41 11.324,42 12.84,43 1.749,44 0.034,45 224.604,46 1,47 4.436,49 4.724,50 281.778,51 3.011,52 98.584,55 1,63 6,64 6,66 5.113}
{0 CHEMBL268439,1 1,2 16.405,3 0.099,4 58.85,5 5.697,6 2,10 4.072,11 5,12 2.462,13 1,16 0.501,17 4.441,22 4.095,23 3.984,24 3.94,25 0.437,26 3.333,27 10.424,28 8,29 62.833,30 1.021,31 5.803,33 1.72,34 6.277,35 16714,36 5.398,37 5.659,38 5.71,39 7.345,40 10.179,41 11.938,42 13.466,43 2.595,44 0.33,45 443.771,47 5.194,48 2.103,49 5.477,50 488.014,51 4.661,52 156.633,55 2,58 -1,59 -1.619,60 -3,61 -1,63 11,64 8,66 6.043}
{0 CHEMBL274704,1 1,2 18.011,3 0.14,4 46.822,5 5.617,6 2,10 4.056,11 4,12 2.617,14 2,15 4,16 0.471,17 4.686,20 2,22 4.067,23 3.967,24 3.965,25 0.264,26 2.889,27 10.426,28 12,29 72.5,30 1.5,31 5.721,33 2.383,34 6.325,35 31342,36 5.595,37 5.831,38 6.16,39 7.381,40 10.123,41 11.905,42 13.398,43 2.795,44 0.364,45 487.748,46 2,47 5.617,48 2.527,49 5.563,50 510.581,51 4.661,52 168.73,58 -1,59 -1.219,60 -3,61 -1,63 12,64 12,66 5.169}
{0 CHEMBL277836,3 0.16,4 18.74,5 5.451,6 2,10 4.054,11 2,12 2.441,15 4,17 3.674,22 4.065,23 3.966,24 3.95,25 0.202,26 2.889,27 10.13,28 12,29 53.583,30 1.5,31 5.621,33 1.702,34 6.053,35 14785,36 5.547,37 5.794,38 6.113,39 7.108,40 9.777,41 11.585,42 13.059,43 2.683,44 0.148,45 348.579,47 5.108,49 5.3,50 363.616,51 2.99,52 170.165,58 -1,59 -1.496,60 -3,61 -1,63 12,64 12,66 5.164}
{0 CHEMBL310671,2 16.405,5 5.755,6 2,10 4.109,11 2,12 1.362,16 16.405,17 1.896,22 4.134,23 4.035,24 3.568,26 2.222,27 9.925,28 7,29 37.417,30 -1.321,31 5.492,33 1.297,34 6.022,35 3174,36 5.146,37 5.073,38 5.32,39 6.805,40 9.637,41 11.445,42 12.984,43 2.213,45 264.4,47 3.178,48 1.892,49 4.601,50 271.062,51 3.442,52 63.751,63 6,64 6,66 5.099}
{0 CHEMBL316779,1 3,2 36.022,3 0.234,4 199.705,5 5.676,6 4,10 4.053,11 4,12 3.006,13 1,14 2,16 36.022,17 6.999,18 1,22 4.066,23 3.965,24 3.967,25 0.568,26 4.222,27 10.423,28 13,29 93.917,30 1.5,31 6.478,32 1,33 2.866,34 6.394,35 38177,36 5.683,37 5.846,38 5.864,39 7.342,40 10.054,41 11.895,42 13.382,43 3.53,44 1.051,45 824.601,46 2,47 5.888,48 3.51,49 6.307,50 675.469,51 3.751,52 162.163,57 0.129,58 -0.864,59 -1.167,60 -2.082,61 -0.858,63 12,64 12,66 8.301}
{0 CHEMBL328560,1 2,3 0.047,4 170.058,5 5.836,6 2,10 4.105,11 2,12 1.893,13 2,14 4,16 8.074,17 3.674,22 4.118,23 4.003,24 3.944,25 0.403,26 3.333,27 10.309,28 6,29 53.167,30 0.051,31 5.812,33 1.569,34 6.352,35 9838,36 5.135,37 5.371,38 5.732,39 7.162,40 10.022,41 11.835,42 13.373,43 2.833,44 0.67,45 351.62,47 5.058,49 5.572,50 374.598,51 4.521,52 83.097,58 -1,59 -1.931,60 -3,61 -1,63 6,64 6,66 5.287}
{0 CHEMBL360356,4 45.313,5 5.474,10 4.024,11 1,12 1.706,16 0.93,17 3.268,20 1,21 1,22 4.042,23 3.945,24 3.851,25 0.347,26 2.444,27 10.046,28 8,29 45.528,30 -0.273,31 5.246,33 1.503,34 5.812,35 8680,36 5.346,37 5.663,38 5.885,39 7.016,40 9.763,41 11.532,42 13.035,43 2.413,44 0.283,45 327.998,46 1,47 4.627,49 4.721,50 389.463,51 3.194,52 110.138,57 -0.67,58 -1.451,59 -2.011,60 -4.485,61 -1.215,63 11,64 8,66 5.126}
{0 CHEMBL375927,3 0.162,4 52.986,5 5.152,6 2,10 4.02,11 4,12 2.547,15 6,16 22.719,17 3.78,20 2,22 3.993,23 3.915,24 3.922,25 0.65,26 3.111,27 9.867,28 12,29 54.667,30 1.171,31 5.811,33 2.194,34 6.05,35 16483,36 5.453,37 5.397,38 5.428,39 6.845,40 9.25,41 11.238,42 12.622,43 2.855,44 0.394,45 341.77,46 2,47 5.656,49 5.756,50 324.171,51 3.146,52 118.201,57 0.341,58 -0.602,59 -0.654,60 -1.345,61 -0.563,63 12,64 12,66 6.071}
{0 CHEMBL379206,3 0.12,4 24.256,5 5.432,6 2,10 4.049,11 4,12 2.307,15 4,17 3.674,22 4.064,23 3.964,24 3.915,25 0.162,26 2.444,27 10.068,28 12,29 53.583,30 1.153,31 5.479,33 1.692,34 5.923,35 13589,36 5.493,37 5.686,38 5.977,39 7.073,40 9.749,41 11.525,42 13.003,43 2.601,44 0.165,45 351.084,47 4.986,49 5.108,50 363.236,51 2.79,52 147.492,58 -1,59 -1.5,60 -3,61 -1,63 12,64 12,66 5.033}
{0 CHEMBL414,4 41.219,5 5.43,6 4,10 4.04,11 4,12 1.542,17 3.388,22 4.063,23 3.969,24 3.655,25 0.245,26 2.222,27 9.848,28 7,29 44.917,30 -1.373,31 5.387,33 1,34 5.863,35 4989,36 4.849,37 5.114,38 5.411,39 6.756,40 9.543,41 11.341,42 12.85,43 2.167,44 0.199,45 289.529,46 1,47 3.987,49 4.914,50 295.356,51 3.574,52 74.843,63 6,64 6,66 5.086}
{0 CHEMBL418,4 100.859,5 5.642,6 2,10 4.114,11 5,12 2.462,16 7.76,17 5.081,22 4.141,23 4.049,24 3.8,25 0.367,26 3.778,27 10.517,28 6,29 77.75,30 -0.88,31 6.114,33 1.842,34 6.554,35 15364,36 5.481,37 5.851,38 5.942,39 7.314,40 10.2,41 12.049,42 13.59,43 4.388,44 0.556,45 618.933,46 1,47 6.324,49 6.686,50 551.966,51 4.646,52 131.236,55 1,57 -0.3,58 -1,59 -1.969,60 -3,61 -1,63 6,64 6,66 5.092}
{0 CHEMBL419,4 34.202,5 5.416,6 4,10 4.045,11 4,12 1,16 35.003,17 2.605,22 4.063,23 3.969,24 3.682,25 0.122,26 1.778,27 9.729,28 6,29 35.75,30 -1.5,31 5.192,33 0.865,34 5.68,35 2863,36 4.737,37 4.888,38 4.835,39 6.669,40 9.474,41 11.23,42 12.747,43 1.73,44 0.167,45 206.956,46 1,47 3.875,49 4.757,50 222.852,51 2.704,52 108.936,55 1,63 6,64 6,66 5.061}
{0 CHEMBL447310,4 15.273,5 4.75,6 3,10 3.953,11 3,12 1,16 35.432,17 1.992,22 3.928,23 3.855,24 3.543,25 0.162,26 0.889,27 8.97,28 7,29 31.5,30 -1.5,31 4.769,33 0.821,34 4.962,35 2341,36 4.541,37 4.227,38 4.202,39 6,40 8.276,41 10.291,42 11.622,43 2.349,44 0.079,45 179.197,46 3,47 4.342,49 4.636,50 174.079,51 2.75,52 81.227,55 1,62 2,63 6,64 6,66 6.071}
{0 CHEMBL451332,4 58.819,5 5.605,6 3,10 4.05,11 3,12 1.73,16 5.069,17 3.674,20 3,21 1,22 4.067,23 3.975,24 3.726,25 0.203,26 2,27 9.843,28 7,29 47.917,30 -1.165,31 5.406,33 1.093,34 5.805,35 7119,36 4.849,37 5.03,38 5.094,39 6.751,40 9.509,41 11.321,42 12.819,43 2.686,44 0.243,45 297.529,46 3,47 4.898,49 5.153,50 303.374,51 3.599,52 79.912,57 -0.984,58 -1.916,59 -2.348,60 -5.275,61 -1.89,62 2,63 6,64 6,66 5.101}
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