@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3535

@attribute molecule_id {CHEMBL1085374,CHEMBL1086110,CHEMBL1094374,CHEMBL1098370,CHEMBL1221434,CHEMBL1513993,CHEMBL1520,CHEMBL1911559,CHEMBL1911572,CHEMBL1915888,CHEMBL1915891,CHEMBL1915892,CHEMBL1915896,CHEMBL1915906,CHEMBL1915910,CHEMBL1915912,CHEMBL1916091,CHEMBL1916106,CHEMBL1916108,CHEMBL1916113,CHEMBL1916114,CHEMBL1916123,CHEMBL1916124,CHEMBL1916125,CHEMBL1916130,CHEMBL1916131,CHEMBL1916132,CHEMBL192,CHEMBL1939912,CHEMBL1939914,CHEMBL1939915,CHEMBL1940053,CHEMBL1940056,CHEMBL1940057,CHEMBL1940058,CHEMBL200906,CHEMBL2018876,CHEMBL204449,CHEMBL2177125,CHEMBL2177496,CHEMBL2177497,CHEMBL2177498,CHEMBL2177499,CHEMBL2177500,CHEMBL2177501,CHEMBL2177502,CHEMBL2177503,CHEMBL2177504,CHEMBL2178113,CHEMBL2178114,CHEMBL2178115,CHEMBL2178116,CHEMBL2178117,CHEMBL2178118,CHEMBL2178119,CHEMBL2178120,CHEMBL2178121,CHEMBL2178122,CHEMBL2179093,CHEMBL2179094,CHEMBL2179095,CHEMBL2179096,CHEMBL2179097,CHEMBL2179098,CHEMBL2179099,CHEMBL2179100,CHEMBL2179101,CHEMBL2179102,CHEMBL2179103,CHEMBL2179104,CHEMBL2179105,CHEMBL2180064,CHEMBL2180065,CHEMBL2180066,CHEMBL2180067,CHEMBL2180068,CHEMBL2180069,CHEMBL2180070,CHEMBL2180071,CHEMBL2180072,CHEMBL2180073,CHEMBL2180074,CHEMBL2180075,CHEMBL2180945,CHEMBL2313234,CHEMBL28079,CHEMBL296435,CHEMBL373102,CHEMBL456368,CHEMBL457216,CHEMBL458298,CHEMBL512578,CHEMBL514277,CHEMBL551052,CHEMBL565667,CHEMBL566300,CHEMBL567470,CHEMBL572517,CHEMBL572747,CHEMBL572934,CHEMBL574449,CHEMBL575745,CHEMBL575775,CHEMBL575790,CHEMBL575791,CHEMBL576952,CHEMBL578033,CHEMBL582856,CHEMBL583064,CHEMBL583914,CHEMBL63,CHEMBL779}
@attribute C.035 numeric
@attribute N.074 numeric
@attribute NdsN numeric
@attribute SdsN numeric
@attribute nArCONHR numeric
@attribute CATS2D_01_AA numeric
@attribute NsssCH numeric
@attribute nN.C.N. numeric
@attribute P_VSA_MR_5 numeric
@attribute CATS2D_02_DA numeric
@attribute NaasN numeric
@attribute C.040 numeric
@attribute nDB numeric
@attribute nCconj numeric
@attribute CATS2D_04_DA numeric
@attribute NdssC numeric
@attribute SdssC numeric
@attribute NRS numeric
@attribute SpMin1_Bh.i. numeric
@attribute Eig04_AEA.dm. numeric
@attribute GATS7s numeric
@attribute SpMax3_Bh.i. numeric
@attribute D.Dtr09 numeric
@attribute SpMax4_Bh.e. numeric
@attribute SsssCH numeric
@attribute P_VSA_LogP_2 numeric
@attribute GNar numeric
@attribute SpMin2_Bh.s. numeric
@attribute nCrs numeric
@attribute GATS1s numeric
@attribute Xindex numeric
@attribute JGI4 numeric
@attribute nPyrazoles numeric
@attribute NssNH numeric
@attribute SssNH numeric
@attribute piPC10 numeric
@attribute ATSC4e numeric
@attribute Eig02_EA.dm. numeric
@attribute nCrt numeric
@attribute GATS7e numeric
@attribute X0A numeric
@attribute C.003 numeric
@attribute nCt numeric
@attribute HNar numeric
@attribute GATS2v numeric
@attribute SpMax4_Bh.m. numeric
@attribute Vindex numeric
@attribute nCIC numeric
@attribute MCD numeric
@attribute SpMin1_Bh.e. numeric
@attribute CATS2D_02_AL numeric
@attribute GATS4i numeric
@attribute Eig01_AEA.ri. numeric
@attribute SpMax_AEA.ri. numeric
@attribute N.072 numeric
@attribute ATSC2i numeric
@attribute Chi1_EA.bo. numeric
@attribute SpMax1_Bh.v. numeric
@attribute piPC05 numeric
@attribute SM05_EA.dm. numeric
@attribute Yindex numeric
@attribute MATS1s numeric
@attribute pXC50 numeric

@data
{9 32.95,10 3,13 2,15 1,18 1,19 1.978,20 2.581,21 1.33,22 3.784,23 70.859,24 3.536,26 5.069,27 1.982,28 1.119,30 0.699,31 0.425,32 0.05,34 1,35 2.482,36 8.49,37 0.523,40 1.173,41 0.728,44 1.789,45 0.817,46 3.369,47 0.289,48 3,49 0.542,50 2.012,51 6,52 1.129,53 4.336,54 4.336,56 1.054,57 9.389,58 4.079,59 6.398,61 0.888,62 -0.162,63 6}
{0 CHEMBL1086110,9 44.532,18 1,19 1.977,20 2.499,21 1.128,22 3.623,23 54.726,24 3.336,26 5.069,27 2.048,28 1.127,30 0.876,31 0.446,32 0.052,36 8.217,37 0.297,40 1.023,41 0.714,44 1.875,45 0.748,46 3.196,47 0.306,48 3,49 0.65,50 2.014,51 7,52 1.055,53 4.313,54 4.313,56 0.913,57 7.969,58 4.075,59 6.305,61 0.955,62 -0.042,63 5.301}
{0 CHEMBL1094374,2 2,3 2,4 8.431,6 1,7 3,8 1,9 70.579,10 2,12 2,13 3,15 2,16 2,17 -0.411,18 2,19 1.859,20 2.998,21 1.017,22 3.751,23 93.867,24 3.3,25 -2.996,26 20.545,27 1.982,28 1.107,30 0.576,31 0.386,32 0.045,34 1,35 2.438,36 6.669,37 1.4,38 2.008,39 1,40 0.879,41 0.728,42 2,43 2,44 1.789,45 0.966,46 3.304,47 0.254,48 3,49 0.625,50 1.885,51 6,52 0.968,53 4.217,54 4.217,55 1,56 1.545,57 10.819,58 3.889,59 5.395,60 5.574,61 0.733,62 -0.065,63 7.056}
{0 CHEMBL1098370,2 2,3 2,4 8.431,6 1,7 3,8 1,9 70.579,10 2,12 2,13 3,15 2,16 2,17 -0.411,18 2,19 1.859,20 2.998,21 1.017,22 3.751,23 93.867,24 3.3,25 -2.996,26 20.545,27 1.982,28 1.107,30 0.576,31 0.386,32 0.045,34 1,35 2.438,36 6.669,37 1.4,38 2.008,39 1,40 0.879,41 0.728,42 2,43 2,44 1.789,45 0.966,46 3.304,47 0.254,48 3,49 0.625,50 1.885,51 6,52 0.968,53 4.217,54 4.217,55 1,56 1.545,57 10.819,58 3.889,59 5.395,60 5.574,61 0.733,62 -0.065,63 7.658}
{0 CHEMBL1221434,7 1,9 48.676,18 3,19 2.058,20 2.956,21 0.738,22 3.868,24 3.703,25 -2.883,26 9.661,27 2.052,28 1.298,30 0.692,31 0.264,32 0.042,36 8.202,37 0.441,38 1.151,40 0.888,41 0.71,43 1,44 1.915,45 0.911,46 3.577,47 0.164,48 4,49 0.647,50 2.076,51 8,52 0.777,53 4.157,54 4.157,56 1.589,57 14.322,58 4.061,59 6.332,60 4.711,61 0.436,62 -0.113,63 4.26}
{0 CHEMBL1513993,1 1,2 1,3 1,4 4.153,5 1,6 1,7 1,8 1,9 67.067,10 2,11 1,12 2,13 2,14 2,15 2,16 2,17 -0.589,18 2,19 1.873,20 2.977,21 0.894,22 3.758,23 93.867,24 3.32,25 -1.63,26 20.545,27 1.982,28 1.08,30 0.584,31 0.386,32 0.045,33 1,34 1,35 2.38,36 7.364,37 1.376,38 1.434,40 0.765,41 0.728,42 1,43 1,44 1.789,45 0.901,46 3.315,47 0.254,48 3,49 0.625,50 1.9,51 6,52 0.968,53 4.217,54 4.217,55 1,56 1.503,57 10.251,58 3.941,59 5.779,60 5.484,61 0.733,62 -0.076,63 7.3}
{0 CHEMBL1520,6 1,9 66.382,10 1,13 2,15 2,18 3,19 1.995,20 2.882,21 1.249,22 3.864,23 140.253,24 3.625,26 20.19,27 2.018,28 1.204,30 0.743,31 0.306,32 0.037,36 8.454,37 0.86,38 0.8,40 1.156,41 0.719,44 1.846,45 0.851,46 3.63,47 0.199,48 4,49 0.618,50 1.991,51 9,52 1.178,53 4.444,54 4.444,56 1.61,57 14.619,58 4.036,59 6.322,60 0.268,61 0.563,62 -0.123,63 6.337}
{0 CHEMBL1911559,9 54.648,10 2,12 2,13 6,14 9,15 2,16 6,17 -1.698,18 4,19 1.921,20 3.318,21 1.225,22 3.897,24 3.697,26 60.571,27 2.103,28 1.191,30 0.52,31 0.246,32 0.043,34 2,35 5.24,36 7.472,37 1.127,38 1.058,40 1.155,41 0.701,44 1.964,45 0.886,46 3.603,47 0.157,48 5,49 0.778,50 1.945,51 8,52 1.008,53 4.246,54 4.246,55 2,56 1.477,57 15.775,58 3.938,59 6.078,60 0.581,61 0.429,62 -0.033,63 6}
{0 CHEMBL1911572,9 63.113,10 2,12 2,13 6,14 9,15 2,16 6,17 -1.672,18 3,19 1.921,20 3.318,21 1.2,22 3.896,24 3.635,26 51.386,27 2.024,28 1.184,30 0.525,31 0.288,32 0.046,34 2,35 5.236,36 7.402,37 1.006,38 1.058,40 1.152,41 0.717,44 1.858,45 0.871,46 3.568,47 0.184,48 4,49 0.629,50 1.945,51 10,52 1.047,53 4.246,54 4.246,55 2,56 1.465,57 14.613,58 3.937,59 6.045,60 0.581,61 0.509,62 -0.043,63 5.301}
{0 CHEMBL1915888,9 39.463,18 2,19 1.992,20 2.504,21 1.099,22 3.731,23 65.3,24 3.349,27 2.11,28 1.119,30 0.907,31 0.369,32 0.048,36 8.891,37 0.277,40 0.936,41 0.702,44 1.946,45 0.684,46 3.243,47 0.251,48 4,49 0.792,50 2.027,51 7,52 1.14,53 4.357,54 4.357,56 1.021,57 9.448,58 4.096,59 6.559,61 0.775,62 -0.109,63 6}
{0 CHEMBL1915891,9 30.638,18 2,19 1.988,20 2.765,21 1.027,22 3.726,23 68.9,24 3.35,27 2.081,28 1.061,30 0.718,31 0.365,32 0.051,36 8.951,37 0.479,40 0.97,41 0.709,44 1.899,45 0.599,46 3.618,47 0.248,48 4,49 0.76,50 2.022,51 7,52 1.036,53 4.356,54 4.356,56 0.924,57 9.859,58 4.095,59 6.592,61 0.761,62 -0.125,63 6}
{0 CHEMBL1915892,9 30.638,18 2,19 1.988,20 2.721,21 0.861,22 3.729,23 69.914,24 3.351,27 2.081,28 1.051,30 0.583,31 0.362,32 0.05,36 8.942,37 0.607,40 0.917,41 0.709,44 1.899,45 0.633,46 3.338,47 0.244,48 4,49 0.76,50 2.022,51 7,52 0.944,53 4.355,54 4.355,56 1.043,57 9.859,58 4.094,59 6.583,61 0.744,62 -0.075,63 6}
{0 CHEMBL1915896,9 63.535,10 1,12 1,13 1,14 1,16 1,17 -0.48,18 2,19 1.991,20 2.712,21 0.784,22 3.736,23 73.997,24 3.38,26 32.897,27 2.078,28 1.087,30 0.762,31 0.351,32 0.048,36 8.983,37 0.415,38 0.86,40 0.874,41 0.709,44 1.902,45 0.699,46 3.304,47 0.235,48 4,49 0.731,50 2.025,51 8,52 1.039,53 4.346,54 4.346,55 1,56 1.05,57 10.233,58 4.095,59 6.592,61 0.707,62 -0.144,63 5}
{0 CHEMBL1915906,9 39.463,18 2,19 1.977,20 2.504,21 1.129,22 3.718,23 62.217,24 3.344,27 2.115,28 0.947,30 0.9,31 0.377,32 0.046,36 8.809,37 0.273,40 0.954,41 0.702,44 1.944,45 0.619,46 3.239,47 0.257,48 4,49 0.783,50 2.013,51 5,52 1.162,53 4.352,54 4.352,56 0.994,57 9.115,58 4.095,59 6.492,61 0.799,62 -0.116,63 5}
{0 CHEMBL1915910,6 1,9 52.821,11 1,18 2,19 1.978,20 2.507,21 1.106,22 3.737,23 69.099,24 3.35,27 2.057,28 1,30 0.907,31 0.372,32 0.044,33 1,36 8.937,37 0.405,40 1.013,41 0.715,44 1.852,45 0.569,46 3.243,47 0.253,48 4,49 0.72,50 2.014,51 11,52 1.085,53 4.388,54 4.388,56 1.139,57 9.896,58 4.095,59 6.561,61 0.783,62 -0.1,63 5}
{0 CHEMBL1915912,9 51.974,18 2,19 1.977,20 2.506,21 1.046,22 3.722,23 66.133,24 3.347,27 2.085,28 0.897,30 0.911,31 0.371,32 0.047,36 8.87,37 0.321,40 0.952,41 0.709,44 1.895,45 0.569,46 3.243,47 0.252,48 4,49 0.75,50 2.012,51 8,52 1.105,53 4.353,54 4.353,56 1.075,57 9.531,58 4.091,59 6.527,61 0.778,62 -0.127,63 5}
{0 CHEMBL1916091,9 57.558,18 2,19 1.985,20 2.504,21 1.102,22 3.728,23 65.3,24 3.348,27 2.11,28 1.063,30 0.865,31 0.369,32 0.048,36 8.891,37 0.335,40 0.971,41 0.702,44 1.946,45 0.635,46 3.241,47 0.251,48 4,49 0.792,50 2.021,51 9,52 1.07,53 4.356,54 4.356,56 1.026,57 9.448,58 4.091,59 6.559,61 0.775,62 -0.085,63 5}
{0 CHEMBL1916106,9 55.842,18 2,19 2.028,20 2.809,21 0.58,22 3.742,23 79.833,24 3.421,27 2.044,28 1.066,30 0.6,31 0.348,32 0.047,36 8.98,37 0.579,38 0.394,40 0.563,41 0.716,44 1.851,45 0.695,46 3.44,47 0.233,48 4,49 0.704,50 2.057,51 10,52 0.886,53 4.362,54 4.362,56 1.608,57 11.064,58 4.115,59 6.578,60 6.952,61 0.696,62 -0.112,63 5}
{0 CHEMBL1916108,9 63.602,18 2,19 2.036,20 2.701,21 0.743,22 3.772,23 74.293,24 3.386,27 2.046,28 1.068,30 0.579,31 0.361,32 0.047,36 8.998,37 0.651,40 0.663,41 0.717,44 1.846,45 0.699,46 3.364,47 0.244,48 4,49 0.731,50 2.065,51 8,52 0.98,53 4.374,54 4.374,56 1.707,57 10.563,58 4.12,59 6.587,60 6.69,61 0.746,62 -0.1,63 5.301}
{0 CHEMBL1916113,9 55.842,18 2,19 2.026,20 2.671,21 0.715,22 3.742,23 67.762,24 3.336,27 2.081,28 1.065,30 0.584,31 0.372,32 0.049,36 8.981,37 0.496,40 0.655,41 0.709,44 1.899,45 0.635,46 3.237,47 0.253,48 4,49 0.76,50 2.053,51 8,52 0.987,53 4.378,54 4.378,56 1.123,57 9.851,58 4.116,59 6.606,61 0.784,62 -0.057,63 5}
{0 CHEMBL1916114,9 49.552,18 2,19 2.025,20 2.671,21 0.749,22 3.742,23 67.762,24 3.337,27 2.081,28 1.039,30 0.589,31 0.372,32 0.049,36 8.981,37 0.503,40 0.71,41 0.709,44 1.899,45 0.654,46 3.238,47 0.253,48 4,49 0.76,50 2.052,51 9,52 0.964,53 4.378,54 4.378,56 1.124,57 9.851,58 4.115,59 6.606,61 0.784,62 -0.063,63 5}
{0 CHEMBL1916123,9 55.842,18 2,19 2.027,20 2.64,21 0.894,22 3.745,23 72.258,24 3.363,27 2.078,28 1.07,30 0.867,31 0.367,32 0.048,36 9.032,37 0.413,38 0.86,40 0.726,41 0.709,44 1.902,45 0.596,46 3.258,47 0.249,48 4,49 0.731,50 2.053,51 10,52 1.166,53 4.379,54 4.379,56 1.081,57 10.274,58 4.116,59 6.623,61 0.769,62 -0.063,63 5}
{0 CHEMBL1916124,9 55.842,18 2,19 2.027,20 2.64,21 0.821,22 3.744,23 72.258,24 3.361,27 2.078,28 1.066,30 0.867,31 0.367,32 0.048,36 9.032,37 0.392,38 0.86,40 0.665,41 0.709,44 1.902,45 0.596,46 3.257,47 0.249,48 4,49 0.731,50 2.053,51 10,52 1.187,53 4.379,54 4.379,56 1.081,57 10.274,58 4.117,59 6.623,61 0.769,62 -0.063,63 5}
{0 CHEMBL1916125,9 49.552,18 2,19 2.027,20 2.64,21 0.894,22 3.744,23 72.258,24 3.362,27 2.078,28 1.04,30 0.88,31 0.367,32 0.048,36 9.032,37 0.41,38 0.86,40 0.726,41 0.709,44 1.902,45 0.614,46 3.258,47 0.249,48 4,49 0.731,50 2.053,51 11,52 1.154,53 4.379,54 4.379,56 1.083,57 10.274,58 4.116,59 6.623,61 0.769,62 -0.078,63 5}
{0 CHEMBL1916130,9 63.602,18 2,19 2.035,20 2.885,21 1.202,22 3.776,23 81.252,24 3.409,27 2.022,28 1.069,30 0.591,31 0.363,32 0.05,36 9.125,37 0.748,38 0.86,40 1.048,41 0.722,44 1.816,45 0.624,46 3.395,47 0.246,48 4,49 0.679,50 2.062,51 8,52 1.023,53 4.397,54 4.397,56 1.754,57 11.389,58 4.122,59 6.655,60 6.69,61 0.756,62 -0.101,63 6.301}
{0 CHEMBL1916131,9 55.842,18 2,19 2.028,20 2.654,21 0.795,22 3.736,23 68.554,24 3.352,27 2.081,28 1.066,30 0.762,31 0.37,32 0.05,36 8.983,37 0.377,40 0.736,41 0.709,44 1.899,45 0.6,46 3.363,47 0.252,48 4,49 0.76,50 2.054,51 9,52 1.128,53 4.375,54 4.375,56 1.001,57 9.846,58 4.119,59 6.602,61 0.779,62 -0.09,63 6}
{0 CHEMBL1916132,9 63.602,18 2,19 2.036,20 2.893,21 0.741,22 3.771,23 77.547,24 3.389,27 2.022,28 1.068,30 0.583,31 0.364,32 0.052,36 9.081,37 0.78,40 0.672,41 0.723,44 1.81,45 0.64,46 3.527,47 0.247,48 4,49 0.704,50 2.063,51 7,52 0.974,53 4.392,54 4.392,56 1.688,57 10.961,58 4.124,59 6.635,60 6.69,61 0.758,62 -0.099,63 6}
{0 CHEMBL192,2 1,3 1,4 4.7,5 1,6 1,8 1,9 79.707,10 2,11 1,12 2,13 4,14 2,15 2,16 2,17 -0.071,18 3,19 1.992,20 3.047,21 1.379,22 3.856,23 134.097,24 3.602,26 36.095,27 2.018,28 1.207,30 0.618,31 0.312,32 0.038,33 1,34 1,35 2.803,36 7.944,37 0.879,38 0.86,40 1.192,41 0.72,44 1.842,45 0.791,46 3.602,47 0.203,48 4,49 0.636,50 1.985,51 5,52 1.134,53 4.444,54 4.444,55 1,56 1.556,57 14.493,58 4.02,59 6.083,60 0.268,61 0.581,62 -0.095,63 5.235}
{0 CHEMBL1939912,7 1,9 52.906,10 1,18 2,19 2.056,20 2.585,21 0.887,22 3.834,23 71.545,24 3.312,25 -0.227,26 8.852,27 2.11,28 1.158,29 2,30 0.945,31 0.36,32 0.049,33 1,36 8.386,37 0.213,38 0.86,40 0.952,41 0.702,44 1.946,45 0.769,46 3.19,47 0.243,48 4,49 0.75,50 2.074,51 9,52 1.114,53 4.318,54 4.318,56 1.137,57 10.484,58 4.11,59 6.311,60 0.393,61 0.739,62 -0.087,63 5}
{0 CHEMBL1939914,9 59.556,10 1,18 2,19 2.057,20 2.584,21 1.08,22 3.834,23 70.796,24 3.311,26 15.502,27 2.135,28 1.192,30 0.823,31 0.359,32 0.051,33 1,36 8.373,37 0.145,38 0.86,40 0.941,41 0.695,44 2,45 0.722,46 3.185,47 0.242,48 4,49 0.792,50 2.075,51 8,52 1.236,53 4.318,54 4.318,56 1.111,57 10.5,58 4.109,59 6.314,60 0.393,61 0.737,62 0.028,63 5}
{0 CHEMBL1939915,7 1,9 63.789,10 1,18 2,19 2.057,20 2.594,21 1.081,22 3.834,23 74.934,24 3.355,25 0.263,26 10.909,27 2.105,28 1.22,29 1,30 0.878,31 0.353,32 0.051,33 1,36 8.393,37 0.19,38 0.86,40 0.949,41 0.702,44 1.948,45 0.738,46 3.219,47 0.237,48 4,49 0.76,50 2.075,51 9,52 1.187,53 4.318,54 4.318,56 1.174,57 10.984,58 4.109,59 6.32,60 0.393,61 0.717,62 -0.008,63 5}
{0 CHEMBL1940053,9 62.09,10 1,18 2,19 2.057,20 2.583,21 1.078,22 3.834,23 73.888,24 3.354,26 18.036,27 2.13,28 1.204,29 1,30 0.817,31 0.352,32 0.049,33 1,36 8.377,37 0.218,38 0.86,40 0.939,41 0.696,44 2,45 0.767,46 3.225,47 0.237,48 4,49 0.8,50 2.074,51 10,52 1.207,53 4.318,54 4.318,56 1.174,57 11,58 4.109,59 6.316,60 0.393,61 0.716,62 0.046,63 5}
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{0 CHEMBL1940058,7 1,9 79.741,10 1,18 2,19 2.057,20 2.766,21 1.089,22 3.844,23 84.077,24 3.586,25 0.139,26 18.036,27 2.097,28 1.205,29 1,30 0.912,31 0.34,32 0.045,33 1,36 8.466,37 0.254,38 0.86,40 0.923,41 0.702,44 1.952,45 0.833,46 3.429,47 0.227,48 4,49 0.741,50 2.075,51 12,52 1.138,53 4.318,54 4.318,56 1.296,57 12.106,58 4.11,59 6.332,60 0.393,61 0.677,62 -0.021,63 5}
{0 CHEMBL200906,6 1,7 1,9 28.856,10 2,12 2,13 2,15 2,16 2,17 -0.692,18 2,19 1.913,20 2.591,21 0.915,22 3.719,23 134.768,24 3.298,25 -0.904,26 21.135,27 2.148,28 0.866,30 0.527,31 0.352,32 0.041,34 1,35 2.625,36 7.441,37 0.596,38 1.745,39 1,40 1.153,41 0.694,42 1,43 1,44 2,45 0.774,46 3.25,47 0.234,48 4,49 0.773,50 1.926,51 10,52 1.015,53 4.365,54 4.365,55 2,56 0.858,57 9.26,58 4.056,59 5.877,60 4.263,61 0.693,62 -0.032,63 4.796}
{0 CHEMBL2018876,9 20.185,13 1,15 1,16 1,17 1.116,18 2,19 1.924,20 2.579,21 1.651,22 3.716,23 95.447,24 3.382,26 2.535,27 2.016,28 1.109,30 1.049,31 0.365,32 0.054,36 8.05,37 0.502,38 0.68,40 1.538,41 0.72,44 1.84,45 0.878,46 3.316,47 0.235,48 3,49 0.652,50 1.938,51 4,52 0.981,53 4.122,54 4.122,56 0.787,57 8.936,58 4.047,59 6.063,61 0.652,62 -0.198,63 4}
{0 CHEMBL204449,5 1,7 1,9 35.883,10 1,12 1,13 1,14 1,15 2,16 1,17 -0.277,18 3,19 1.867,20 2.837,21 0.998,22 3.84,24 3.445,25 -0.114,26 18.011,27 2.064,28 1.029,30 0.559,31 0.349,32 0.038,34 1,35 2.925,36 6.762,37 0.583,38 0.86,40 1.016,41 0.706,44 1.946,45 0.969,46 3.376,47 0.224,48 3,49 0.708,50 1.887,51 6,52 0.936,53 3.994,54 3.994,55 1,56 0.948,57 9.593,58 3.881,59 5.554,61 0.619,62 -0.06,63 4.796}
{0 CHEMBL2177125,1 1,2 1,3 1,4 4.877,5 1,6 1,7 3,8 1,9 80.469,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.583,18 4,19 1.877,20 3.023,21 1.731,22 3.874,23 118.968,24 3.707,25 0.663,26 38.582,27 2.165,28 1.298,29 3,30 0.515,31 0.26,32 0.034,33 1,34 1,35 3.001,36 7.081,37 0.818,38 0.981,39 2,40 1.415,41 0.689,42 2,43 2,44 2.045,45 0.969,46 3.597,47 0.166,48 5,49 0.867,50 1.905,51 12,52 0.811,53 4.218,54 4.218,55 1,56 1.548,57 14.24,58 3.929,59 5.796,60 1.758,61 0.459,62 0.004,63 8.921}
{0 CHEMBL2177496,1 1,2 1,3 1,4 4.767,5 1,6 1,7 3,8 1,9 78.363,10 2,11 1,12 2,13 2,14 2,15 2,16 2,17 0.425,18 4,19 1.863,20 3.126,21 1.509,22 3.866,23 135.205,24 3.718,25 0.062,26 36.476,27 2.14,28 1.353,29 4,30 0.535,31 0.241,32 0.04,33 1,34 1,35 2.907,36 6.959,37 0.946,38 1.003,40 1.28,41 0.695,44 2,45 0.928,46 3.614,47 0.151,48 5,49 0.806,50 1.889,51 11,52 0.939,53 4.209,54 4.209,55 1,56 1.406,57 14.604,58 3.909,59 5.829,60 1.866,61 0.401,62 -0.012,63 7.194}
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{0 CHEMBL2177500,1 1,2 1,3 1,4 4.747,5 1,6 1,7 2,8 1,9 76.782,10 2,11 1,12 2,13 2,14 2,15 2,16 2,17 0.707,18 3,19 1.797,20 2.647,21 2.572,22 3.81,23 77.511,24 3.426,25 0.576,26 34.895,27 2.185,28 1.237,29 6,30 0.515,31 0.352,32 0.035,33 1,34 1,35 2.941,36 6.416,37 0.482,38 1.003,40 1.999,41 0.686,44 2.066,45 1.046,46 3.307,47 0.234,48 4,49 0.857,50 1.857,51 8,52 0.943,53 4.208,54 4.208,55 1,56 1.087,57 10.347,58 3.913,59 5.39,60 1.866,61 0.69,62 0.034,63 6.227}
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{0 CHEMBL2177502,1 1,2 1,3 1,4 4.931,5 1,6 1,7 3,8 1,9 88.142,10 2,11 1,12 2,13 2,14 2,15 2,16 2,17 0.69,18 4,19 1.946,20 3.073,21 1.936,22 3.862,23 119.936,24 3.734,25 0.975,26 37.429,27 2.165,28 1.238,29 7,30 0.561,31 0.263,32 0.033,33 1,34 1,35 3.053,36 6.92,37 0.58,38 1.003,39 1,40 1.673,41 0.689,42 1,43 1,44 2.045,45 1.014,46 3.618,47 0.169,48 5,49 0.867,50 1.979,51 9,52 0.964,53 4.208,54 4.208,55 1,56 1.593,57 14.215,58 3.944,59 5.808,60 1.866,61 0.467,62 0.027,63 6}
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{0 CHEMBL2178113,1 1,2 1,3 1,4 4.438,5 1,6 1,7 1,9 92.795,10 4,11 1,12 2,13 3,14 2,15 4,16 3,17 -0.475,18 3,19 1.872,20 2.934,21 1.141,22 3.839,23 121.325,24 3.652,25 -0.646,26 36.022,27 2.09,28 1.076,30 0.578,31 0.289,32 0.042,33 1,34 3,35 8.358,36 7.482,37 0.765,38 1.304,40 0.968,41 0.703,44 1.955,45 0.96,46 3.572,47 0.184,48 4,49 0.724,50 1.899,51 5,52 0.939,53 4.208,54 4.208,55 2,56 1.144,57 11.947,58 3.939,59 6.007,60 3.209,61 0.502,62 -0.079,63 6.142}
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{0 CHEMBL2180065,1 1,2 2,3 1,4 4.755,5 1,6 1,7 3,8 1,9 109.422,10 2,11 1,12 3,13 2,14 2,15 2,16 2,17 0.385,18 4,19 1.88,20 3.153,21 1.517,22 3.881,23 142.276,24 3.719,25 -0.052,26 36.476,27 2.135,28 1.353,29 4,30 0.503,31 0.236,32 0.038,33 1,34 1,35 2.893,36 7.033,37 1,38 1.497,40 1.382,41 0.695,44 2,45 0.947,46 3.611,47 0.147,48 5,49 0.781,50 1.903,51 12,52 0.95,53 4.209,54 4.209,55 1,56 1.463,57 14.852,58 3.913,59 5.887,60 1.866,61 0.388,62 0.017,63 7.367}
{0 CHEMBL2180066,1 1,2 2,3 1,4 4.787,5 1,6 1,7 3,8 1,9 109.422,10 2,11 1,12 3,13 2,14 2,15 2,16 2,17 0.451,18 4,19 1.886,20 3.159,21 1.61,22 3.876,23 142.276,24 3.719,25 0.124,26 36.476,27 2.135,28 1.353,29 4,30 0.517,31 0.236,32 0.038,33 1,34 1,35 2.925,36 7.033,37 0.861,38 1.497,40 1.41,41 0.695,44 2,45 0.909,46 3.614,47 0.147,48 5,49 0.781,50 1.905,51 12,52 1.033,53 4.209,54 4.209,55 1,56 1.358,57 14.852,58 3.915,59 5.887,60 1.866,61 0.388,62 0.03,63 7.721}
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{0 CHEMBL2180070,1 1,2 1,3 1,4 4.813,5 1,6 1,7 3,8 1,9 92.342,10 2,11 1,12 2,13 2,14 2,15 2,16 2,17 0.606,18 4,19 1.852,20 3.039,21 2.25,22 3.84,23 110.821,24 3.676,25 0.741,26 32.36,27 2.208,28 1.238,29 5,30 0.534,31 0.264,32 0.036,33 1,34 1,35 2.965,36 6.939,37 0.644,38 1.003,39 1,40 1.769,41 0.681,42 1,43 1,44 2.104,45 1.007,46 3.582,47 0.168,48 5,49 0.889,50 1.907,51 12,52 0.804,53 4.212,54 4.212,55 1,56 1.343,57 12.821,58 3.92,59 5.748,60 1.866,61 0.461,62 0.043,63 7.495}
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{0 CHEMBL2180075,1 1,2 1,3 1,4 4.721,5 1,6 1,7 3,8 1,9 78.363,10 2,11 1,12 2,13 2,14 2,15 2,16 2,17 0.321,18 4,19 1.858,20 3.122,21 1.303,22 3.871,23 133.388,24 3.718,25 -0.277,26 36.476,27 2.14,28 1.353,29 4,30 0.52,31 0.244,32 0.042,33 1,34 1,35 2.86,36 6.956,37 1.074,38 1.003,40 1.161,41 0.695,44 2,45 0.969,46 3.609,47 0.153,48 5,49 0.806,50 1.887,51 10,52 0.931,53 4.209,54 4.209,55 1,56 1.515,57 14.608,58 3.908,59 5.838,60 1.866,61 0.41,62 -0.012,63 7.244}
{0 CHEMBL2180945,2 1,3 1,4 4.657,8 1,9 86.534,10 2,12 2,13 5,14 4,15 1,16 4,17 1.511,18 3,19 1.995,20 2.85,21 1.202,22 3.827,24 3.626,26 38.63,27 1.967,28 1.212,30 0.623,31 0.369,32 0.04,34 1,35 2.837,36 7.314,37 0.791,38 0.872,40 1.132,41 0.729,44 1.797,45 0.869,46 3.598,47 0.241,48 3,49 0.581,50 1.989,51 7,52 1.094,53 4.444,54 4.444,55 1,56 1.473,57 13.405,58 4.013,59 5.793,60 0.268,61 0.694,62 -0.097,63 5}
{0 CHEMBL2313234,6 1,9 37.682,18 3,19 2.034,20 2.632,21 0.985,22 3.856,23 83.806,24 3.627,26 15.502,27 2.2,28 1.198,30 0.65,31 0.286,32 0.041,36 8.946,37 0.384,38 0.86,40 0.984,41 0.682,44 2.1,45 0.8,46 3.561,47 0.188,48 5,49 0.893,50 2.065,51 6,52 1.045,53 4.301,54 4.301,56 1.226,57 12.154,58 4.094,59 6.537,60 0.393,61 0.541,62 0.036,63 5}
{0 CHEMBL28079,1 1,6 2,9 37.21,10 1,15 6,18 2,19 1.916,20 2.181,21 1.006,22 3.65,23 70.385,24 3.274,26 7.127,27 2.107,28 1.085,30 0.904,31 0.402,32 0.034,36 7.63,37 0.542,40 0.905,41 0.697,44 2,45 0.944,46 3.229,47 0.267,48 3,49 0.75,50 1.942,51 4,52 0.866,53 4.093,54 4.093,56 0.784,57 8.057,58 3.941,59 5.91,61 0.781,62 -0.089,63 4.456}
{0 CHEMBL296435,7 2,9 53.319,10 1,11 1,15 2,18 1,19 1.806,20 1.805,21 1.121,22 3.678,23 81.192,24 3.354,25 -0.476,26 12.673,27 1.966,28 1.214,30 1.074,31 0.473,32 0.038,36 6.142,37 0.339,40 1.054,41 0.727,44 1.818,45 1.072,46 3.188,47 0.31,48 2,49 0.45,50 1.858,51 1,52 0.986,53 4.163,54 4.163,56 0.95,57 8.559,58 3.946,59 5.553,61 0.89,62 -0.119,63 4.796}
{0 CHEMBL373102,2 1,3 1,4 4.895,7 1,9 41.683,11 1,12 1,13 2,14 1,16 2,17 0.59,18 3,19 1.892,20 2.796,21 1.071,22 3.9,23 205.477,24 3.661,25 0.061,26 11.976,27 2.14,28 1.182,29 1,30 0.706,31 0.273,32 0.048,36 7.831,37 0.605,38 1.049,40 1.238,41 0.695,44 2,45 0.862,46 3.807,47 0.177,48 5,49 0.774,50 1.922,51 5,52 1.075,53 4.366,54 4.366,55 1,56 1.374,57 13.525,58 3.956,59 6.074,60 1.723,61 0.503,62 -0.071,63 5}
{0 CHEMBL456368,7 1,9 28.148,13 1,14 1,16 1,17 0.145,18 2,19 1.9,20 2.259,21 0.969,22 3.673,24 3.287,25 0.133,26 19.323,27 1.995,28 1.208,29 3,30 0.615,31 0.462,32 0.039,36 5.2,37 0.407,38 0.86,40 1.036,41 0.719,44 1.875,45 0.993,46 3.124,47 0.303,48 2,49 0.6,50 1.913,51 8,52 1.002,53 3.953,54 3.953,56 0.826,57 8.892,58 3.884,59 5.096,61 0.865,62 -0.007,63 4.301}
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{0 CHEMBL512578,15 1,18 2,19 1.901,20 2.232,21 0.634,22 3.384,23 63.354,24 2.992,27 2.086,28 1.051,30 1.08,31 0.413,32 0.058,36 7.751,37 0.48,40 0.576,41 0.705,44 1.929,45 0.93,46 2.897,47 0.274,48 3,49 0.833,50 1.915,51 4,52 0.98,53 4.088,54 4.088,56 0.499,57 7.031,58 4.04,59 5.938,61 0.798,62 -0.262,63 4}
{0 CHEMBL514277,9 34.133,15 1,18 3,19 2.033,20 2.706,21 1.335,22 3.854,24 3.634,26 5.069,27 2.099,28 1.166,30 0.975,31 0.302,32 0.038,36 7.956,37 0.355,38 0.86,40 1.396,41 0.699,43 1,44 1.989,45 0.9,46 3.524,47 0.195,48 4,49 0.733,50 2.054,51 8,52 1.047,53 4.542,54 4.542,56 1.137,57 12.233,58 4.033,59 6.248,60 2.014,61 0.548,62 -0.131,63 4.301}
{0 CHEMBL551052,2 1,3 1,4 4.598,8 1,9 102.154,10 1,12 2,13 2,14 2,16 2,17 0.163,18 3,19 1.917,20 2.851,21 1.308,22 3.847,24 3.65,26 34.557,27 2.095,28 1.168,30 0.64,31 0.275,32 0.036,34 1,35 3.234,36 7.876,37 0.508,38 0.899,40 1.07,41 0.699,44 2,45 0.884,46 3.502,47 0.175,48 4,49 0.647,50 1.947,51 7,52 1.166,53 4.183,54 4.183,55 1,56 1.49,57 15.527,58 3.927,59 5.966,60 0.801,61 0.478,62 0.003,63 5.699}
{0 CHEMBL565667,1 1,2 1,3 1,4 4.955,5 1,6 1,7 3,8 1,9 98.736,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.717,18 4,19 1.973,20 3.008,21 2.052,22 3.932,23 125.688,24 3.745,25 0.959,26 34.466,27 2.23,28 1.236,29 5,30 0.539,31 0.225,32 0.036,33 1,34 1,35 3.07,36 7.457,37 0.67,38 0.981,39 2,40 1.619,41 0.677,42 2,43 2,44 2.133,45 0.963,46 3.63,47 0.142,48 6,49 0.906,50 2.003,51 12,52 0.798,53 4.219,54 4.219,55 1,56 1.632,57 14.974,58 3.985,59 6.176,60 1.758,61 0.385,62 0.045,63 8.72}
{0 CHEMBL566300,1 1,2 1,3 1,4 4.948,5 1,6 1,7 3,8 1,9 82.111,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.72,18 4,19 1.848,20 3.062,21 2.167,22 3.936,23 251.577,24 3.745,25 0.966,26 34.466,27 2.238,28 1.235,29 5,30 0.54,31 0.229,32 0.031,33 1,34 1,35 3.066,36 7.393,37 0.705,38 0.981,39 2,40 1.658,41 0.676,42 2,43 2,44 2.138,45 0.974,46 3.629,47 0.146,48 6,49 0.903,50 1.892,51 12,52 0.774,53 4.22,54 4.22,55 1,56 1.622,57 14.649,58 3.99,59 6.096,60 1.758,61 0.397,62 0.037,63 7.916}
{0 CHEMBL567470,2 1,3 1,4 4.609,7 2,8 1,9 91.561,10 1,12 2,13 2,14 2,16 2,17 0.138,18 3,19 1.919,20 2.834,21 1.35,22 3.843,24 3.65,25 -0.136,26 27.087,27 2.079,28 1.168,29 6,30 0.745,31 0.288,32 0.042,34 1,35 3.315,36 7.935,37 0.607,38 0.899,40 1.15,41 0.703,44 1.96,45 0.98,46 3.501,47 0.185,48 4,49 0.667,50 1.95,51 7,52 1.033,53 4.187,54 4.187,55 1,56 1.482,57 15.02,58 3.931,59 5.986,60 0.653,61 0.514,62 -0.048,63 5.699}
{0 CHEMBL572517,1 1,2 1,3 1,4 4.809,5 1,6 1,7 3,8 1,9 83.865,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.693,18 3,19 1.882,20 2.907,21 2.242,22 3.859,23 103.462,24 3.547,25 0.839,26 24.328,27 2.101,28 1.199,30 0.595,31 0.31,32 0.041,33 1,34 1,35 3.013,36 6.777,37 0.611,38 0.981,39 2,40 1.791,41 0.702,42 2,43 2,44 1.95,45 0.926,46 3.42,47 0.2,48 4,49 0.769,50 1.913,51 10,52 0.816,53 4.208,54 4.208,55 1,56 1.308,57 11.796,58 3.919,59 5.672,60 1.758,61 0.558,62 -0.014,63 7.18}
{0 CHEMBL572747,1 1,2 1,3 1,4 4.933,5 1,6 1,7 3,8 1,9 76.353,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.762,18 4,19 1.882,20 2.914,21 2.135,22 3.88,23 109.488,24 3.735,25 1.079,26 34.466,27 2.2,28 1.235,29 5,30 0.537,31 0.268,32 0.033,33 1,34 1,35 3.064,36 7.006,37 0.648,38 0.981,39 2,40 1.669,41 0.682,42 2,43 2,44 2.1,45 1.018,46 3.62,47 0.172,48 5,49 0.893,50 1.913,51 10,52 0.788,53 4.219,54 4.219,55 1,56 1.466,57 13.33,58 3.937,59 5.739,60 1.758,61 0.478,62 0.036,63 7.201}
{0 CHEMBL572934,1 1,2 1,3 1,4 4.681,5 1,6 1,7 1,8 1,9 60.621,10 2,11 1,12 2,13 2,14 2,15 2,16 2,17 0.601,18 3,19 1.894,20 2.509,21 2.278,22 3.816,23 80.679,24 3.389,25 0.386,26 30.683,27 2.205,28 1.211,29 5,30 0.515,31 0.331,32 0.032,33 1,34 1,35 2.883,36 7.051,37 0.42,38 0.999,40 1.897,41 0.679,44 2.129,45 1.062,46 3.306,47 0.217,48 4,49 0.909,50 1.924,51 7,52 0.864,53 4.191,54 4.191,55 1,56 1.047,57 9.86,58 3.926,59 5.632,60 1.864,61 0.619,62 0.026,63 8.679}
{0 CHEMBL574449,1 1,2 1,3 1,4 4.834,5 1,6 1,7 3,8 1,9 95.917,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.481,18 4,19 1.836,20 3.117,21 1.089,22 3.892,23 135.463,24 3.738,25 0.557,26 34.466,27 2.108,28 1.235,29 5,30 0.531,31 0.246,32 0.035,33 1,34 1,35 2.951,36 7.116,37 1.092,38 1.434,39 2,40 1.003,41 0.702,42 2,43 2,44 1.949,45 0.982,46 3.626,47 0.155,48 5,49 0.781,50 1.871,51 12,52 0.724,53 4.22,54 4.22,55 1,56 2.13,57 15.272,58 3.934,59 5.852,60 6.696,61 0.417,62 -0.038,63 7.798}
{0 CHEMBL575745,1 1,2 1,3 1,4 4.947,5 1,6 1,7 3,8 1,9 85.178,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.764,18 4,19 1.907,20 2.949,21 2.155,22 3.894,23 114.94,24 3.738,25 1.07,26 34.466,27 2.171,28 1.235,29 5,30 0.557,31 0.264,32 0.034,33 1,34 1,35 3.073,36 7.036,37 0.662,38 0.981,39 2,40 1.678,41 0.688,42 2,43 2,44 2.047,45 0.981,46 3.622,47 0.169,48 5,49 0.862,50 1.936,51 10,52 0.793,53 4.219,54 4.219,55 1,56 1.529,57 13.74,58 3.942,59 5.778,60 1.758,61 0.466,62 0.025,63 7.409}
{0 CHEMBL575775,1 1,2 1,3 1,4 4.927,5 1,6 1,7 3,8 1,9 85.4,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.708,18 4,19 1.818,20 2.96,21 2.05,22 3.873,23 122.401,24 3.734,25 0.963,26 34.466,27 2.165,28 1.235,29 5,30 0.561,31 0.255,32 0.036,33 1,34 1,35 3.051,36 7.071,37 0.762,38 0.981,39 2,40 1.403,41 0.689,42 2,43 2,44 2.045,45 0.945,46 3.621,47 0.162,48 5,49 0.833,50 1.853,51 13,52 0.741,53 4.219,54 4.219,55 1,56 1.507,57 14.157,58 3.932,59 5.812,60 1.758,61 0.441,62 0.042,63 7.539}
{0 CHEMBL575790,1 1,2 1,3 1,4 4.916,5 1,6 1,7 3,8 1,9 108.786,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.705,18 4,19 1.763,20 2.931,21 2.08,22 3.875,23 115.87,24 3.733,25 0.96,26 34.466,27 2.171,28 1.235,29 5,30 0.549,31 0.262,32 0.037,33 1,34 1,35 3.044,36 7.048,37 0.705,38 0.981,39 2,40 1.65,41 0.688,42 2,43 2,44 2.047,45 0.965,46 3.621,47 0.167,48 5,49 0.862,50 1.813,51 10,52 0.775,53 4.219,54 4.219,55 1,56 1.507,57 13.734,58 3.929,59 5.792,60 1.758,61 0.46,62 0.042,63 7.827}
{0 CHEMBL575791,1 1,2 1,3 1,4 4.937,5 1,6 2,7 3,8 1,9 89.711,10 2,11 2,12 2,13 2,14 2,15 3,16 2,17 0.737,18 4,19 1.758,20 3.096,21 2.027,22 3.908,23 115.292,24 3.737,25 1.015,26 34.466,27 2.15,28 1.235,29 5,30 0.56,31 0.266,32 0.034,33 2,34 1,35 3.062,36 7.019,37 0.706,38 0.981,39 2,40 1.505,41 0.694,42 2,43 2,44 2,45 0.936,46 3.622,47 0.171,48 5,49 0.828,50 1.801,51 12,52 0.854,53 4.22,54 4.22,55 1,56 1.549,57 13.797,58 3.934,59 5.695,60 1.758,61 0.474,62 0.032,63 7.955}
{0 CHEMBL576952,1 1,2 1,3 1,4 4.841,5 1,6 1,7 3,8 1,9 85.971,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.708,18 3,19 1.882,20 2.887,21 1.573,22 3.86,23 109.072,24 3.635,25 1.119,26 26.434,27 2.097,28 1.247,30 0.594,31 0.303,32 0.039,33 1,34 1,35 3.027,36 6.807,37 0.659,38 0.981,39 2,40 1.314,41 0.702,42 3,43 3,44 1.952,45 0.941,46 3.487,47 0.195,48 4,49 0.741,50 1.913,51 9,52 0.757,53 4.188,54 4.188,55 1,56 1.37,57 12.319,58 3.919,59 5.672,60 1.758,61 0.54,62 -0.004,63 6.817}
{0 CHEMBL578033,1 1,2 1,3 1,4 4.92,5 1,6 1,7 3,8 1,9 103.273,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.712,18 4,19 1.771,20 2.931,21 2.119,22 3.874,23 115.87,24 3.732,25 0.976,26 34.466,27 2.171,28 1.235,29 5,30 0.549,31 0.262,32 0.037,33 1,34 1,35 3.047,36 7.048,37 0.748,38 0.981,39 2,40 1.707,41 0.688,42 2,43 2,44 2.047,45 0.961,46 3.62,47 0.167,48 5,49 0.862,50 1.82,51 14,52 0.701,53 4.219,54 4.219,55 1,56 1.507,57 13.734,58 3.93,59 5.792,60 1.758,61 0.46,62 0.042,63 7.96}
{0 CHEMBL582856,1 1,2 1,3 1,4 4.917,5 1,6 1,7 3,8 1,9 88.157,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.73,18 4,19 1.808,20 2.914,21 2.11,22 3.87,23 109.488,24 3.733,25 1.015,26 34.466,27 2.2,28 1.235,29 5,30 0.534,31 0.268,32 0.033,33 1,34 1,35 3.049,36 7.006,37 0.639,38 0.981,39 2,40 1.61,41 0.682,42 2,43 2,44 2.1,45 1.011,46 3.619,47 0.172,48 5,49 0.893,50 1.85,51 11,52 0.823,53 4.219,54 4.219,55 1,56 1.459,57 13.33,58 3.931,59 5.739,60 1.758,61 0.478,62 0.045,63 6.705}
{0 CHEMBL583064,1 1,2 1,3 1,4 4.903,5 1,6 2,7 3,8 1,9 87.935,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.7,18 4,19 1.758,20 2.969,21 2.16,22 3.867,23 110.379,24 3.734,25 0.959,26 34.466,27 2.177,28 1.235,29 5,30 0.523,31 0.268,32 0.031,33 1,34 1,35 3.034,36 6.984,37 0.771,38 0.981,39 2,40 1.545,41 0.688,42 2,43 2,44 2.049,45 0.982,46 3.62,47 0.172,48 5,49 0.857,50 1.8,51 12,52 0.774,53 4.219,54 4.219,55 1,56 1.433,57 13.407,58 3.929,59 5.638,60 1.758,61 0.479,62 0.072,63 7.965}
{0 CHEMBL583914,1 1,2 1,3 1,4 4.955,5 1,6 1,7 3,8 1,9 98.736,10 2,11 1,12 2,13 2,14 2,15 3,16 2,17 0.717,18 4,19 1.973,20 3.008,21 2.052,22 3.932,23 125.688,24 3.745,25 0.959,26 34.466,27 2.23,28 1.236,29 5,30 0.539,31 0.225,32 0.036,33 1,34 1,35 3.07,36 7.457,37 0.67,38 0.981,39 2,40 1.619,41 0.677,42 2,43 2,44 2.133,45 0.963,46 3.63,47 0.142,48 6,49 0.906,50 2.003,51 12,52 0.798,53 4.219,54 4.219,55 1,56 1.632,57 14.974,58 3.985,59 6.176,60 1.758,61 0.385,62 0.045,63 8.748}
{0 CHEMBL63,7 2,9 32.789,10 1,12 1,13 1,16 1,17 0.129,18 3,19 1.901,20 2.694,21 0.828,22 3.74,24 3.243,25 0.557,26 32.789,27 2.107,28 1.211,29 6,30 0.572,31 0.385,32 0.038,34 1,35 2.878,36 5.752,37 0.276,38 0.86,39 1,40 1.069,41 0.697,42 1,43 1,44 2,45 1.048,46 3.084,47 0.253,48 3,49 0.8,50 1.919,51 5,52 0.894,53 3.99,54 3.99,55 1,56 0.921,57 9.381,58 3.914,59 5.135,60 3.032,61 0.727,62 0.012,63 4.796}
{0 CHEMBL779,7 2,9 34.325,12 2,13 2,16 2,17 -0.074,18 2,19 1.948,20 3.293,21 1.098,22 3.86,23 214.479,24 3.497,25 -0.89,26 17.539,27 2.233,28 1.145,29 3,30 0.538,31 0.288,32 0.043,36 8.403,37 0.578,38 1.911,40 1.07,41 0.679,44 2.096,45 0.789,46 3.406,47 0.195,48 6,49 0.897,50 1.971,51 4,52 1.102,53 4.412,54 4.412,55 2,56 1.238,57 13.423,58 4.104,59 6.291,60 3.941,61 0.597,62 -0.034,63 5}