@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL5604

@attribute molecule_id {CHEMBL10,CHEMBL101253,CHEMBL103667,CHEMBL105442,CHEMBL1173655,CHEMBL119385,CHEMBL1230020,CHEMBL1236107,CHEMBL1240703,CHEMBL1241674,CHEMBL124660,CHEMBL1287853,CHEMBL1289926,CHEMBL1336,CHEMBL1421,CHEMBL14762,CHEMBL1614701,CHEMBL162,CHEMBL1721885,CHEMBL1789941,CHEMBL180022,CHEMBL1908391,CHEMBL1908392,CHEMBL1908393,CHEMBL1908394,CHEMBL1908395,CHEMBL1908396,CHEMBL1908397,CHEMBL191003,CHEMBL2070492,CHEMBL2070493,CHEMBL2070494,CHEMBL2070495,CHEMBL2070496,CHEMBL2070497,CHEMBL2070498,CHEMBL2070499,CHEMBL2070500,CHEMBL2070501,CHEMBL2070502,CHEMBL2070503,CHEMBL2070504,CHEMBL2070505,CHEMBL2070611,CHEMBL2070612,CHEMBL2070613,CHEMBL2070614,CHEMBL2070615,CHEMBL2070616,CHEMBL2070617,CHEMBL2070618,CHEMBL2070619,CHEMBL215152,CHEMBL2205766,CHEMBL221959,CHEMBL223360,CHEMBL230011,CHEMBL2309006,CHEMBL2309609,CHEMBL24828,CHEMBL249697,CHEMBL255863,CHEMBL259084,CHEMBL261849,CHEMBL278041,CHEMBL288441,CHEMBL296468,CHEMBL300138,CHEMBL31965,CHEMBL377300,CHEMBL379218,CHEMBL384304,CHEMBL386051,CHEMBL428690,CHEMBL440084,CHEMBL445813,CHEMBL450786,CHEMBL464552,CHEMBL475251,CHEMBL477772,CHEMBL483321,CHEMBL491473,CHEMBL494089,CHEMBL509032,CHEMBL513909,CHEMBL521851,CHEMBL522892,CHEMBL525191,CHEMBL535,CHEMBL553,CHEMBL554,CHEMBL558752,CHEMBL572878,CHEMBL572881,CHEMBL573339,CHEMBL574738,CHEMBL576982,CHEMBL601719,CHEMBL607707,CHEMBL608154,CHEMBL91829,CHEMBL939,CHEMBL941}
@attribute C.027 numeric
@attribute SaaN numeric
@attribute N.075 numeric
@attribute NaaN numeric
@attribute H.049 numeric
@attribute nPyrazines numeric
@attribute P_VSA_LogP_4 numeric
@attribute P_VSA_MR_7 numeric
@attribute C.028 numeric
@attribute C.031 numeric
@attribute nThiazoles numeric
@attribute SaaS numeric
@attribute MATS3v numeric
@attribute SpMax1_Bh.s. numeric
@attribute NaasC numeric
@attribute C.044 numeric
@attribute NaaS numeric
@attribute P_VSA_i_1 numeric
@attribute GATS8m numeric
@attribute GATS3v numeric
@attribute ATSC5s numeric
@attribute MATS3p numeric
@attribute Eta_alpha_A numeric
@attribute SpMax2_Bh.i. numeric
@attribute S.107 numeric
@attribute P_VSA_LogP_3 numeric
@attribute SpMax2_Bh.v. numeric
@attribute GATS8p numeric
@attribute SaasC numeric
@attribute SpMax2_Bh.e. numeric
@attribute GATS5i numeric
@attribute CATS2D_04_DL numeric
@attribute GATS3p numeric
@attribute P_VSA_m_3 numeric
@attribute Eig03_EA.ri. numeric
@attribute P_VSA_e_3 numeric
@attribute JGI7 numeric
@attribute Eig04_EA.bo. numeric
@attribute SM14_AEA.ri. numeric
@attribute MAXDN numeric
@attribute MAXDP numeric
@attribute RCI numeric
@attribute RFD numeric
@attribute JGI2 numeric
@attribute SpDiam_AEA.bo. numeric
@attribute NNRS numeric
@attribute Rbrid numeric
@attribute CATS2D_03_AA numeric
@attribute N.073 numeric
@attribute SAdon numeric
@attribute P_VSA_MR_6 numeric
@attribute CATS2D_04_AA numeric
@attribute JGI4 numeric
@attribute nAB numeric
@attribute MATS8p numeric
@attribute SpMin2_Bh.e. numeric
@attribute H.050 numeric
@attribute Hy numeric
@attribute nHDon numeric
@attribute nS numeric
@attribute Eig03_EA.dm. numeric
@attribute SpMax1_Bh.m. numeric
@attribute MATS4i numeric
@attribute P_VSA_LogP_6 numeric
@attribute P_VSA_s_3 numeric
@attribute pXC50 numeric

@data
{1 2,2 8.82,3 2,4 2,5 2,7 81.598,8 33.571,9 1,13 -0.096,14 8.201,15 8,18 19.133,19 0.883,20 1.008,21 39.294,22 -0.081,23 0.487,24 3.916,26 113.895,27 3.847,28 0.948,29 5.372,30 3.902,31 0.694,32 4,33 1.01,34 37.117,35 2.526,36 50.357,37 0.008,38 3.377,39 3.377,40 2.25,41 5.338,42 1,44 0.079,45 5.267,46 1,49 1,50 16.786,51 124.938,53 0.038,54 23,55 -0.034,56 1.925,57 1,58 -0.346,59 1,60 1,62 4.34,63 -0.093,64 17.717,65 28.07,66 5}
{0 CHEMBL101253,1 2,2 12.929,3 3,4 3,5 2,7 73.654,8 89.26,9 1,13 -0.118,14 5.089,15 5,19 0.906,20 1.035,21 25.7,22 -0.119,23 0.493,24 3.913,26 94.762,27 3.818,28 1.158,29 4.465,30 3.883,31 1.003,32 2,33 1.045,35 2.46,36 68.122,37 0.01,38 3.075,39 3.075,40 0.964,41 1.836,42 1.091,43 0.091,44 0.058,45 5.378,46 0.75,47 1,49 1,50 18.011,51 111.679,53 0.038,54 23,55 -0.132,56 1.872,57 1,58 -0.356,59 1,62 4.071,63 -0.181,64 2.328,65 22.208,66 5}
{0 CHEMBL103667,2 4.812,3 1,4 1,7 52.808,8 16.663,9 1,13 -0.131,14 7.431,15 6,19 1.167,20 1.101,21 69.806,22 -0.098,23 0.474,24 4.073,26 104.239,27 3.933,28 0.976,29 5.055,30 4.037,31 0.979,32 8,33 1.094,34 47.145,35 2.833,36 57.585,37 0.011,38 3.226,39 3.226,40 2.005,41 6.244,42 1.074,43 0.074,44 0.073,45 5.594,46 0.8,47 1,48 2,49 1,50 36.022,51 127.603,52 1,53 0.038,54 22,55 0.005,56 1.925,57 2,58 0.111,59 2,61 0.86,62 4.073,63 -0.067,64 4.276,65 48.543,66 5}
{0 CHEMBL105442,7 41.068,8 39.149,13 0.005,14 8.239,15 7,18 56.782,19 1.055,20 0.933,21 106.151,22 -0.031,23 0.516,24 3.945,26 47.381,27 3.8,28 1.051,29 -1.033,30 3.897,31 0.935,32 4,33 0.953,34 66.284,35 2.547,36 38.636,37 0.014,38 2.787,39 2.787,40 2.829,41 6.277,42 1,44 0.103,45 5.489,46 1,48 1,49 1,50 38.636,51 84.187,53 0.048,54 12,55 0.011,56 1.823,57 2,58 0.352,59 2,61 0.4,62 10.695,63 0.005,64 29.92,65 46.467,66 5}
{0 CHEMBL1173655,2 8.683,3 2,4 2,5 1,7 86.192,8 91.672,9 1,13 -0.128,14 8.201,15 6,19 1.002,20 1.076,21 61.354,22 -0.109,23 0.471,24 3.913,26 66.334,27 3.82,28 1.06,29 1.495,30 3.891,31 0.804,32 2,33 1.089,34 62.105,35 2.529,36 72.717,37 0.012,38 3.007,39 3.007,40 2.176,41 5.571,42 1.095,43 0.095,44 0.065,45 5.517,46 0.75,47 1,48 1,49 1,50 36.022,51 97.158,52 1,53 0.041,54 17,55 -0.086,56 1.856,57 2,58 0.235,59 2,61 0.86,62 4.079,63 0.044,64 17.288,65 48.953,66 5}
{0 CHEMBL119385,5 1,7 54.118,8 100.007,13 0.012,14 8.211,15 6,18 32.22,19 0.508,20 0.926,21 80.618,22 -0.05,23 0.495,24 3.915,25 1,26 75.81,27 3.834,28 0.761,29 -0.132,30 3.897,31 0.916,33 1.075,34 55.065,35 2.561,36 36.45,37 0.017,38 3.147,39 3.147,40 2.353,41 5.899,42 1.091,43 0.091,44 0.079,45 5.486,46 0.75,47 1,48 1,51 104.468,52 1,53 0.055,54 12,55 0.398,56 1.86,58 -0.671,60 1,61 0.618,62 4.149,63 -0.013,64 29.92,65 73.968,66 5}
{0 CHEMBL1230020,1 1,2 3.99,3 1,4 1,5 1,7 121.268,8 78.147,13 0.06,14 8.21,15 6,18 5.807,19 1.028,20 0.902,21 198.265,22 -0.02,23 0.475,24 4.013,26 43.284,27 3.89,28 1.063,29 -3.55,30 4.02,31 1,32 2,33 0.993,34 99.378,35 2.821,36 49.976,37 0.015,38 3.218,39 3.218,40 4.731,41 6.786,42 1.133,43 0.133,44 0.093,45 5.574,46 0.667,47 1,49 1,50 33.191,51 76.053,53 0.048,54 16,55 -0.026,56 1.851,57 2,58 0.377,59 2,60 1,62 4.723,63 0.042,64 41.691,65 43.727,66 5.824}
{0 CHEMBL1236107,1 2,2 21.742,3 5,4 5,5 2,7 108.695,8 83.438,9 2,13 -0.083,14 5.211,15 4,16 1,18 32.22,19 0.732,20 1.009,21 16.004,22 -0.076,23 0.486,24 4.063,25 1,26 75.381,27 3.92,28 0.886,29 3.563,30 4.029,31 1.017,33 1.142,35 2.664,36 86.378,37 0.013,38 3.121,39 3.121,40 0.956,41 1.682,42 1.167,43 0.167,44 0.067,45 5.351,46 0.6,47 2,48 2,49 2,51 91.087,52 2,53 0.037,54 26,55 -0.036,56 1.863,58 -0.684,60 1,62 4.196,63 -0.037,64 11.771,65 46.838,66 5}
{0 CHEMBL1240703,7 81.699,13 0.076,14 7.431,15 3,19 1.179,20 0.827,21 96.073,22 0.071,23 0.472,24 4.046,26 165.875,27 3.957,28 1.101,29 1.68,30 4.019,31 1.061,32 4,33 0.881,34 114.973,35 3.099,36 24.933,37 0.016,38 3.729,39 3.729,40 2.486,41 6.891,42 1.486,43 0.571,44 0.07,45 6.138,46 0.222,47 10,48 4,49 2,50 60.694,51 180.305,52 3,53 0.039,54 30,55 -0.107,56 1.958,57 2,58 0.081,59 2,61 1.157,62 4.353,63 -0.046,64 32.119,65 40.369,66 5}
{0 CHEMBL1241674,2 13.105,3 3,4 3,5 1,7 106.404,8 50.234,9 1,13 -0.033,14 6.471,15 4,19 0.841,20 0.947,21 31.978,22 -0.045,23 0.467,24 4.051,26 70.802,27 3.891,28 0.918,29 2.154,30 4.008,31 0.991,32 1,33 0.996,34 42.683,35 2.426,36 101.693,37 0.014,38 3.18,39 3.18,40 1.441,41 3.629,42 1.222,43 0.222,44 0.074,45 5.46,46 0.5,47 2,48 1,49 2,50 92.366,51 83.177,52 2,53 0.052,54 20,55 0.096,56 1.846,57 4,58 1.865,59 4,62 4.164,63 0.101,64 7.229,65 16.847,66 6.523}
{0 CHEMBL124660,2 9.132,3 2,4 2,5 1,7 70.487,8 33.571,9 1,13 0.019,14 7.429,15 5,19 1.064,20 0.963,21 75.439,22 0.026,23 0.469,24 3.964,26 56.857,27 3.838,28 1.036,29 3.743,30 3.933,31 0.993,33 0.975,34 58.145,35 2.559,36 60.955,37 0.013,38 3.129,39 3.129,40 1.779,41 5.911,42 1.071,43 0.071,44 0.066,45 5.597,46 0.8,47 1,48 2,50 18.011,51 98.529,52 3,53 0.038,54 17,55 -0.058,56 1.888,57 1,58 -0.376,59 1,61 0.86,62 4.057,63 -0.02,64 6.604,65 59.278,66 5}
{0 CHEMBL1287853,1 1,2 8.979,3 2,4 2,5 1,7 89.655,8 39.378,13 -0.174,14 7.717,15 7,18 5.807,19 1.129,20 1.153,21 119.388,22 -0.124,23 0.479,24 3.981,26 98.022,27 3.846,28 1.266,29 4.288,30 3.952,31 0.874,32 3,33 1.163,34 55.313,35 2.743,36 89.122,37 0.014,38 3.424,39 3.424,40 4.57,41 5.733,42 1,44 0.062,45 5.834,46 1,48 1,49 2,50 52.426,51 93.631,53 0.035,54 18,55 -0.217,56 1.892,57 3,58 0.809,59 3,60 1,61 0.4,62 4.737,63 0.021,64 4.227,65 35.699,66 5.495}
{0 CHEMBL1289926,1 1,2 8.709,3 2,4 2,5 1,7 75.069,8 52.401,9 2,13 0.003,14 7.429,15 5,18 32.22,19 0.953,20 0.971,21 26.663,22 -0.004,23 0.492,24 3.935,25 1,26 113.715,27 3.851,28 0.92,29 4.421,30 3.914,31 1.005,32 4,33 1.11,34 25.145,35 2.446,36 68.122,37 0.01,38 3.191,39 3.191,40 1.758,41 5.075,42 1.095,43 0.095,44 0.069,45 5.353,46 0.75,47 1,49 1,50 34.674,51 119.48,53 0.029,54 22,55 -0.022,56 1.883,57 2,58 0.212,59 2,60 1,62 4.161,63 -0.116,64 2.757,65 53.442,66 5.367}
{0 CHEMBL1336,1 1,2 3.94,3 1,4 1,5 1,7 83.551,8 55.934,9 1,13 -0.038,14 8.513,15 7,19 0.969,20 0.982,21 116.513,22 -0.044,23 0.458,24 3.946,26 85.286,27 3.842,28 0.973,29 -0.192,30 3.924,31 0.815,32 4,33 0.987,34 106.17,35 2.609,36 70.818,37 0.009,38 3.161,39 3.161,40 5.892,41 5.121,42 1,44 0.074,45 5.419,46 1,48 1,50 54.032,51 125.35,52 1,53 0.038,54 18,55 -0.011,56 1.886,57 3,58 0.946,59 3,61 1.058,62 4.047,63 -0.162,64 4.276,65 34.424,66 5}
{0 CHEMBL1421,1 1,2 13.38,3 3,4 3,5 1,7 91.977,8 89.505,10 1,11 1,12 1.238,13 -0.022,14 7.429,15 8,16 1,17 1,18 31.278,19 1.039,20 0.963,21 79.856,22 -0.021,23 0.485,24 3.959,25 1,26 80.588,27 3.802,28 1.08,29 5.123,30 3.92,31 0.858,32 2,33 0.982,34 67.828,35 2.583,36 92.627,37 0.013,38 2.948,39 2.948,40 1.933,41 5.693,42 1,44 0.071,45 5.372,46 1,48 1,49 1,50 78.705,51 61.191,52 3,53 0.04,54 17,55 -0.038,56 1.849,57 3,58 0.922,59 3,60 1,61 0.8,62 4.246,63 -0.045,64 6.014,65 64.797,66 7.481}
{0 CHEMBL14762,2 13.75,3 3,4 3,5 1,7 108.483,8 86.378,9 1,13 0.018,14 6.456,15 3,19 1.16,20 0.953,21 60.496,22 -0.017,23 0.471,24 3.936,26 90.065,27 3.828,28 1.136,29 2.351,30 3.901,31 0.9,32 3,33 0.992,34 42.683,35 2.438,36 88.277,37 0.013,38 2.987,39 2.987,40 1.464,41 3.474,42 1.133,43 0.133,44 0.064,45 5.503,46 0.667,47 1,48 2,49 1,50 78.705,51 52.895,52 1,53 0.035,54 16,55 -0.129,56 1.828,57 3,58 0.974,59 3,62 4.087,63 -0.071,64 4.227,65 15.912,66 5}
{0 CHEMBL1614701,2 4.044,3 1,4 1,5 1,7 78.244,8 55.934,9 1,13 -0.036,14 8.201,15 6,19 0.901,20 0.946,21 108.942,22 -0.024,23 0.498,24 3.915,26 80.588,27 3.837,28 0.854,29 0.733,30 3.893,31 1.081,33 0.962,34 94.007,35 2.558,36 103.275,37 0.016,38 3.105,39 3.105,40 2.362,41 7.137,42 1.133,43 0.133,44 0.092,45 5.603,46 0.667,47 1,48 1,49 2,50 81.319,51 77.526,53 0.052,54 16,55 0.123,56 1.841,57 3,58 1.055,59 3,61 0.4,62 6.88,63 -0.023,64 17.104,65 37.961,66 5}
{0 CHEMBL162,7 51.849,13 0.13,14 7.429,15 2,19 1.216,20 0.782,21 53.811,22 0.145,23 0.474,24 4.046,26 93.821,27 3.957,28 1.192,29 1.884,30 4.019,31 1.028,32 3,33 0.816,34 47.145,35 3.072,36 39.82,37 0.015,38 3.612,39 3.612,40 2.01,41 6.322,42 1.586,43 0.69,44 0.069,45 6.131,46 0.125,47 10,48 3,49 2,50 36.022,51 125.034,53 0.04,54 24,55 -0.192,56 1.955,57 2,58 0.134,59 2,61 0.86,62 4.351,63 -0.027,64 20.348,65 34.584,66 6.495}
{0 CHEMBL1721885,7 70.699,8 9.476,13 -0.057,14 8.201,15 7,19 1.15,20 1.035,21 138.129,22 -0.003,23 0.46,24 3.971,26 80.588,27 3.85,28 1.063,29 2.994,30 3.94,31 0.887,32 3,33 1.015,34 118.933,35 2.437,36 55.931,37 0.016,38 2.903,39 2.903,40 2.096,41 5.816,42 1.1,43 0.1,44 0.076,45 5.619,46 0.75,47 1,48 1,49 1,50 95.49,51 67.972,53 0.039,54 11,55 -0.1,56 1.766,57 4,58 1.601,59 4,61 0.86,62 4.051,63 -0.071,64 20.474,65 57.15,66 5}
{0 CHEMBL1789941,1 1,2 13.183,3 3,4 3,5 2,7 92.093,8 50.234,9 1,13 -0.029,14 6.818,15 2,19 1.019,20 1.023,21 37.649,22 -0.073,23 0.474,24 4.016,26 27.571,27 3.825,28 1.098,29 1.85,30 3.958,31 1.162,32 1,33 1.069,35 2.452,36 99.856,37 0.01,38 2.582,39 2.582,40 1.167,41 3.18,42 1.105,43 0.105,44 0.074,45 5.535,46 0.75,47 1,49 2,50 16.786,51 49.931,52 3,53 0.02,54 15,55 -0.089,56 1.778,57 1,58 -0.284,59 1,62 4.094,63 0.166,64 23.542,65 22.903,66 5}
{0 CHEMBL180022,1 2,2 8.696,3 2,4 2,5 2,7 103.565,8 91.672,9 2,13 -0.061,14 7.43,15 8,19 1.235,20 0.994,21 71.405,22 -0.061,23 0.478,24 3.945,26 94.762,27 3.837,28 1.086,29 4.116,30 3.92,31 0.913,32 2,33 1.028,34 47.145,35 2.599,36 103.776,37 0.014,38 3.442,39 3.442,40 1.964,41 5.613,42 1.091,43 0.091,44 0.069,45 5.473,46 0.75,47 1,48 1,49 1,50 36.022,51 141.925,52 2,53 0.042,54 23,55 -0.072,56 1.875,57 2,58 0.149,59 2,61 1.058,62 4.095,63 0.065,65 48.912,66 5}
{0 CHEMBL1908391,1 2,2 8.849,3 2,4 2,5 2,7 86.963,8 33.571,9 1,11 1,12 1.535,13 -0.182,14 7.429,15 8,16 1,17 1,18 31.278,19 0.833,20 1.136,21 51.009,22 -0.159,23 0.488,24 3.977,25 1,26 92.935,27 3.865,28 0.954,29 7.236,30 3.942,31 0.818,32 5,33 1.09,34 25.145,35 2.757,36 75.841,37 0.015,38 3.253,39 3.253,40 1.788,41 5.903,42 1,44 0.065,45 5.332,46 1,48 1,49 1,50 36.022,51 124.292,52 1,53 0.038,54 23,55 -0.014,56 1.903,57 2,58 0.148,59 2,60 1,61 0.8,62 4.233,63 -0.016,64 11.771,65 68.024,66 5}
{0 CHEMBL1908392,7 75.29,13 -0.07,14 7.427,15 5,19 1.045,20 1.03,21 72.416,22 -0.046,23 0.477,24 3.992,26 123.191,27 3.864,28 1.013,29 3.22,30 3.951,31 0.779,32 5,33 1.027,34 67.828,35 2.683,36 42.944,37 0.008,38 3.167,39 3.167,40 1.593,41 5.87,42 1.074,43 0.074,44 0.071,45 5.707,46 0.8,47 1,48 3,49 1,50 59.469,51 164.047,53 0.04,54 22,55 -0.016,56 1.901,57 2,58 0.121,59 2,61 0.8,62 4.116,63 -0.104,64 2.144,65 34.592,66 5}
{0 CHEMBL1908393,1 1,2 4.438,3 1,4 1,5 1,7 102.012,8 47.971,9 1,13 0.005,14 8.201,15 6,19 0.953,20 0.948,21 115.804,22 -0.021,23 0.46,24 4.033,26 85.286,27 3.903,28 1.007,29 0.821,30 4.005,31 0.804,33 1,34 124.21,35 2.705,36 55.931,37 0.015,38 3.488,39 3.488,40 2.507,41 7.243,42 1.065,43 0.065,44 0.072,45 5.765,46 0.833,47 1,48 2,50 36.022,51 112.574,52 4,53 0.044,54 17,55 -0.023,56 1.868,57 2,58 0.127,59 2,61 1.013,62 4.064,63 0.095,64 29.92,65 79.967,66 6.585}
{0 CHEMBL1908394,2 4.491,3 1,4 1,5 1,7 67.025,8 16.786,9 1,12 1.114,13 -0.074,14 8.513,15 6,17 1,18 31.278,19 1.046,20 1.062,21 147.462,22 -0.093,23 0.47,24 3.99,25 1,26 75.81,27 3.893,28 1.221,29 1.236,30 3.967,31 0.888,32 1,33 1.116,34 81.025,35 2.789,36 57.83,37 0.016,38 3.216,39 3.216,40 5.78,41 5.548,42 1.077,43 0.077,44 0.079,45 5.641,46 0.8,47 1,48 1,49 1,50 32.897,51 107.214,52 2,53 0.041,54 21,55 -0.173,56 1.932,57 2,58 0.201,59 2,60 1,61 0.98,62 4.307,63 -0.15,64 3.503,65 67.887,66 5}
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{0 CHEMBL2070492,1 4,2 22.163,3 5,4 5,5 4,6 1,7 191.706,8 141.087,9 3,10 1,11 1,12 1.519,13 0.115,14 6.471,15 9,16 1,17 1,18 31.278,19 1.203,20 0.84,21 26.213,22 0.081,23 0.492,24 3.876,25 1,26 37.905,27 3.777,28 1.166,29 5.236,30 3.853,31 1.086,32 2,33 0.908,34 42.683,35 2.531,36 101.938,37 0.009,38 3.28,39 3.28,40 1.573,41 3.674,42 1,44 0.066,45 5.285,46 1,48 3,50 60.694,51 45.95,52 3,53 0.031,54 23,55 -0.158,56 1.779,57 2,58 0.296,59 2,60 1,62 4.252,63 0.125,64 1.358,65 55.061,66 4.523}
{0 CHEMBL2070493,1 4,2 22.359,3 5,4 5,5 4,6 1,7 149.023,8 141.087,9 3,10 1,11 1,12 1.542,13 0.119,14 5.11,15 9,16 1,17 1,18 31.278,19 1.21,20 0.823,21 25.413,22 0.087,23 0.493,24 3.88,25 1,26 37.905,27 3.779,28 1.142,29 6.264,30 3.858,31 1.074,33 0.9,34 11,35 2.531,36 101.938,37 0.009,38 3.293,39 3.293,40 1.195,41 2.401,42 1,44 0.064,45 5.286,46 1,48 3,50 18.011,51 62.076,52 3,53 0.032,54 23,55 -0.151,56 1.781,57 1,58 -0.283,59 1,60 1,62 4.252,63 0.084,64 1.358,65 60.305,66 4.523}
{0 CHEMBL2070494,1 4,2 22.558,3 5,4 5,5 4,6 1,7 149.023,8 141.087,9 3,10 1,11 1,12 1.552,13 0.187,14 5.11,15 9,16 1,17 1,18 31.278,19 1.314,20 0.786,21 32.211,22 0.15,23 0.494,24 3.886,25 1,26 37.905,27 3.781,28 1.173,29 6.429,30 3.862,31 1.055,33 0.842,34 11,35 2.531,36 101.938,37 0.009,38 3.294,39 3.294,40 1.187,41 2.563,42 1,44 0.059,45 5.367,46 1,48 3,50 18.011,51 51.193,52 3,53 0.029,54 23,55 -0.155,56 1.786,57 1,58 -0.334,59 1,60 1,62 4.252,63 0.113,64 1.358,65 72.501,66 4.523}
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{0 CHEMBL2070499,1 4,2 22.544,3 5,4 5,5 4,6 1,7 149.023,8 180.236,9 3,10 1,11 1,12 1.528,13 0.156,14 5.125,15 10,16 1,17 1,18 31.278,19 1.763,20 0.817,21 26.235,22 0.137,23 0.5,24 3.926,25 1,26 28.429,27 3.795,28 1.336,29 6.245,30 3.891,31 1.128,33 0.848,34 11,35 2.532,36 101.938,37 0.011,38 3.305,39 3.305,40 1.236,41 2.629,42 1,44 0.053,45 5.482,46 1,48 3,50 18.011,51 45.217,52 3,53 0.027,54 23,55 -0.288,56 1.782,57 1,58 -0.316,59 1,60 1,62 4.256,63 0.215,64 1.358,65 73.944,66 4.523}
{0 CHEMBL2070500,1 4,2 22.511,3 5,4 5,5 4,6 1,7 149.023,8 180.236,9 3,10 1,11 1,12 1.522,13 0.219,14 5.125,15 10,16 1,17 1,18 31.278,19 1.982,20 0.738,21 33.19,22 0.191,23 0.5,24 3.891,25 1,26 28.429,27 3.789,28 1.408,29 6.101,30 3.87,31 1.074,33 0.793,34 11,35 2.532,36 101.938,37 0.01,38 3.304,39 3.304,40 1.244,41 2.613,42 1,44 0.06,45 5.374,46 1,48 3,50 18.011,51 45.217,52 3,53 0.028,54 23,55 -0.327,56 1.789,57 1,58 -0.316,59 1,60 1,62 4.256,63 0.138,64 1.358,65 68.875,66 4.523}
{0 CHEMBL2070501,1 4,2 22.788,3 5,4 5,5 4,6 1,7 149.023,8 101.938,9 3,10 1,11 1,12 1.584,13 0.14,14 5.099,15 9,16 1,17 1,18 31.278,19 1.233,20 0.825,21 37.894,22 0.112,23 0.487,24 3.905,25 1,26 37.905,27 3.791,28 1.224,29 7.661,30 3.877,31 1.052,33 0.883,34 11,35 2.533,36 101.938,37 0.01,38 3.299,39 3.299,40 1.131,41 2.641,42 1,44 0.062,45 5.31,46 1,48 3,50 18.011,51 50.878,52 3,53 0.029,54 23,55 -0.166,56 1.798,57 1,58 -0.363,59 1,60 1,62 4.251,63 0.083,64 1.358,65 65.059,66 4.523}
{0 CHEMBL2070502,1 4,2 22.371,3 5,4 5,5 4,6 1,7 149.023,8 141.087,9 3,10 1,11 1,12 1.539,13 0.119,14 5.11,15 9,16 1,17 1,18 31.278,19 1.097,20 0.823,21 29.138,22 0.087,23 0.493,24 3.88,25 1,26 37.905,27 3.779,28 1.134,29 6.231,30 3.857,31 1.066,33 0.9,34 11,35 2.531,36 101.938,37 0.01,38 3.268,39 3.268,40 1.203,41 2.371,42 1,44 0.064,45 5.289,46 1,48 3,50 18.011,51 62.076,52 3,53 0.034,54 23,55 -0.137,56 1.781,57 1,58 -0.283,59 1,60 1,62 4.252,63 0.084,64 1.358,65 60.305,66 4.523}
{0 CHEMBL2070503,1 4,2 22.512,3 5,4 5,5 4,6 1,7 149.023,8 141.087,9 3,10 1,11 1,12 1.546,13 0.19,14 5.11,15 9,16 1,17 1,18 31.278,19 1.257,20 0.771,21 28.604,22 0.152,23 0.493,24 3.884,25 1,26 37.905,27 3.781,28 1.145,29 6.352,30 3.861,31 1.114,33 0.84,34 11,35 2.531,36 101.938,37 0.01,38 3.269,39 3.269,40 1.196,41 2.448,42 1,44 0.061,45 5.29,46 1,48 3,50 18.011,51 51.193,52 3,53 0.032,54 23,55 -0.14,56 1.783,57 1,58 -0.31,59 1,60 1,62 4.252,63 0.154,64 1.358,65 67.432,66 4.523}
{0 CHEMBL2070504,1 4,2 22.758,3 5,4 5,5 4,6 1,7 149.023,8 141.087,9 3,10 1,11 1,12 1.559,13 0.106,14 5.11,15 9,16 1,17 1,18 31.278,19 1.185,20 0.877,21 45.461,22 0.082,23 0.494,24 3.945,25 1,26 37.905,27 3.785,28 1.132,29 6.515,30 3.893,31 0.958,33 0.902,34 11,35 2.531,36 101.938,37 0.008,38 3.269,39 3.269,40 1.184,41 2.656,42 1,44 0.057,45 5.496,46 1,48 3,50 18.011,51 51.193,52 3,53 0.028,54 23,55 -0.123,56 1.897,57 1,58 -0.365,59 1,60 1,62 4.253,63 0.059,64 1.358,65 80.104,66 4.523}
{0 CHEMBL2070505,1 4,2 22.432,3 5,4 5,5 4,6 1,7 156.157,8 83.928,9 3,10 1,11 1,12 1.291,13 0.062,14 7.435,15 10,16 1,17 1,18 31.278,19 1.346,20 0.9,21 43.356,22 0.046,23 0.479,24 3.914,25 1,26 28.429,27 3.8,28 1.374,29 7.529,30 3.886,31 1.068,33 0.97,34 47.145,35 2.538,36 101.938,37 0.01,38 3.314,39 3.314,40 2.249,41 4.595,42 1,44 0.062,45 5.374,46 1,48 3,50 18.011,51 62.233,52 5,53 0.028,54 23,55 -0.258,56 1.803,57 1,58 -0.327,59 1,60 1,61 0.366,62 4.252,63 0.048,64 8.121,65 70.367,66 4.523}
{0 CHEMBL2070611,1 4,2 22.492,3 5,4 5,5 4,6 1,7 160.862,8 83.928,9 3,10 1,11 1,12 1.355,13 0.069,14 7.43,15 10,16 1,17 1,18 31.278,19 1.396,20 0.874,21 43.3,22 0.091,23 0.483,24 3.915,25 1,26 28.429,27 3.801,28 1.374,29 7.839,30 3.887,31 1.064,33 0.906,34 36.145,35 2.539,36 101.938,37 0.01,38 3.313,39 3.313,40 1.837,41 4.449,42 1,44 0.059,45 5.374,46 1,48 3,50 18.011,51 49.292,52 4,53 0.029,54 23,55 -0.268,56 1.803,57 1,58 -0.345,59 1,60 1,61 0.149,62 4.252,63 0.009,64 1.358,65 68.309,66 4.523}
{0 CHEMBL2070612,1 4,2 22.669,3 5,4 5,5 4,6 1,7 160.862,8 83.928,9 3,10 1,11 1,12 1.373,13 0.044,14 7.428,15 10,16 1,17 1,18 31.278,19 1.339,20 0.919,21 46.113,22 0.022,23 0.484,24 3.916,25 1,26 28.429,27 3.803,28 1.339,29 7.87,30 3.889,31 1.072,33 0.98,34 36.145,35 2.679,36 101.938,37 0.011,38 3.32,39 3.32,40 1.744,41 5.149,42 1,44 0.067,45 5.386,46 1,48 3,50 18.011,51 49.292,52 4,53 0.03,54 23,55 -0.232,56 1.803,57 1,58 -0.365,59 1,60 1,61 0.149,62 4.253,63 0.105,64 1.358,65 68.309,66 4.903}
{0 CHEMBL2070613,1 4,2 22.513,3 5,4 5,5 4,6 1,7 156.157,8 83.928,9 3,10 1,11 1,12 1.331,13 0.086,14 7.431,15 10,16 1,17 1,18 31.278,19 1.357,20 0.878,21 43.222,22 0.073,23 0.481,24 3.915,25 1,26 28.429,27 3.801,28 1.376,29 7.707,30 3.887,31 1.078,32 1,33 0.942,34 36.145,35 2.54,36 119.949,37 0.01,38 3.314,39 3.314,40 1.999,41 4.706,42 1,44 0.062,45 5.374,46 1,48 3,50 36.022,51 57.259,52 4,53 0.028,54 23,55 -0.258,56 1.803,57 2,58 0.204,59 2,60 1,61 0.247,62 4.252,63 0.049,64 5.634,65 67.88,66 5.658}
{0 CHEMBL2070614,1 4,2 22.297,3 5,4 5,5 4,6 1,7 156.157,8 83.928,9 3,10 1,11 1,12 1.323,13 -0.049,14 7.431,15 10,16 1,17 1,18 31.278,19 1.652,20 0.966,21 38.979,22 -0.038,23 0.478,24 3.909,25 1,26 28.429,27 3.798,28 1.527,29 7.543,30 3.881,31 1.063,32 1,33 1.045,34 36.145,35 2.54,36 119.949,37 0.009,38 3.31,39 3.31,40 2.001,41 4.626,42 1,44 0.063,45 5.354,46 1,48 3,50 36.022,51 68.143,52 4,53 0.032,54 23,55 -0.36,56 1.798,57 2,58 0.27,59 2,60 1,61 0.247,62 4.252,63 -0.019,64 5.634,65 62.811,66 5.946}
{0 CHEMBL2070615,1 4,2 22.376,3 5,4 5,5 4,6 1,7 156.157,8 83.928,9 3,10 1,11 1,12 1.333,13 0.029,14 7.431,15 10,16 1,17 1,18 31.278,19 1.646,20 0.904,21 50.799,22 0.034,23 0.479,24 3.909,25 1,26 28.429,27 3.799,28 1.548,29 7.575,30 3.881,31 1.038,32 2,33 0.969,34 36.145,35 2.54,36 119.949,37 0.01,38 3.31,39 3.31,40 1.966,41 4.857,42 1,44 0.062,45 5.4,46 1,48 3,50 36.022,51 59.746,52 4,53 0.031,54 23,55 -0.383,56 1.798,57 2,58 0.252,59 2,60 1,61 0.247,62 4.252,63 -0.054,64 5.634,65 64.917,66 6.342}
{0 CHEMBL2070616,1 4,2 22.276,3 5,4 5,5 4,6 1,7 160.862,8 83.928,9 3,10 1,11 1,12 1.347,13 -0.084,14 7.43,15 10,16 1,17 1,18 31.278,19 1.721,20 0.968,21 38.523,22 -0.022,23 0.481,24 3.909,25 1,26 28.429,27 3.799,28 1.536,29 7.676,30 3.881,31 1.046,33 1.004,34 36.145,35 2.539,36 101.938,37 0.009,38 3.308,39 3.308,40 1.839,41 4.369,42 1,44 0.06,45 5.293,46 1,48 3,50 18.011,51 60.175,52 4,53 0.033,54 23,55 -0.385,56 1.798,57 1,58 -0.297,59 1,60 1,61 0.149,62 4.252,63 -0.075,64 1.358,65 63.24,66 5.645}
{0 CHEMBL2070617,1 4,2 22.216,3 5,4 5,5 4,6 1,7 156.157,8 83.928,9 3,10 1,11 1,12 1.283,13 -0.104,14 7.435,15 10,16 1,17 1,18 31.278,19 1.65,20 1.005,21 39.392,22 -0.086,23 0.476,24 3.908,25 1,26 28.429,27 3.798,28 1.529,29 7.366,30 3.88,31 1.05,33 1.09,34 47.145,35 2.538,36 101.938,37 0.009,38 3.31,39 3.31,40 2.251,41 4.515,42 1,44 0.063,45 5.354,46 1,48 3,50 18.011,51 73.116,52 5,53 0.032,54 23,55 -0.363,56 1.798,57 1,58 -0.279,59 1,60 1,61 0.366,62 4.252,63 -0.023,64 8.121,65 65.298,66 4.924}
{0 CHEMBL2070618,1 4,2 21.872,3 5,4 5,5 4,6 1,7 156.157,8 162.225,9 3,10 1,11 1,12 1.257,13 0.029,14 7.431,15 10,16 1,17 1,18 31.278,19 1.31,20 0.848,21 39.889,22 0.042,23 0.492,24 3.878,25 1,26 28.429,27 3.785,28 1.206,29 4.768,30 3.861,31 1.063,32 1,33 0.928,34 36.145,35 2.539,36 119.949,37 0.009,38 3.31,39 3.31,40 2.036,41 4.597,42 1,44 0.063,45 5.354,46 1,48 3,50 36.022,51 68.773,52 4,53 0.032,54 23,55 -0.199,56 1.779,57 2,58 0.332,59 2,60 1,61 0.247,62 4.257,63 0.068,64 5.634,65 63.441,66 4.523}
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{0 CHEMBL215152,2 12.897,3 3,4 3,5 1,7 91.855,8 50.234,9 1,13 0.007,14 8.201,15 6,19 0.948,20 0.953,21 98.061,22 0.039,23 0.462,24 3.985,26 118.493,27 3.839,28 1.095,29 2.348,30 3.943,31 0.92,32 5,33 0.934,34 93.788,35 2.553,36 106.043,37 0.011,38 3.213,39 3.213,40 2.084,41 5.319,42 1.095,43 0.095,44 0.05,45 5.452,46 0.75,47 1,49 2,50 95.368,51 107.621,52 3,53 0.029,54 22,55 -0.097,56 1.882,57 4,58 1.525,59 4,61 0.8,62 4.047,63 -0.005,64 22.373,65 49.934,66 5}
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{0 CHEMBL230011,2 17.142,3 4,4 4,6 1,7 152.509,8 67.142,9 3,10 1,13 -0.062,14 6.473,15 8,19 1.277,20 0.948,21 53.866,22 -0.051,23 0.464,24 3.882,26 141.604,27 3.785,28 1.301,29 2.499,30 3.852,31 0.943,32 2,33 0.99,34 85.367,35 2.605,36 132.936,37 0.016,38 3.237,39 3.237,40 1.67,41 3.83,42 1.091,43 0.091,44 0.069,45 5.346,46 0.75,47 1,48 3,50 151.161,51 150.303,52 1,53 0.046,54 23,55 -0.323,56 1.847,57 6,58 3.468,59 6,62 4.075,63 -0.001,64 4.227,65 19.971,66 5}
{0 CHEMBL2309006,7 40.849,13 0.081,14 7.429,15 2,19 1.221,20 0.806,21 56.009,22 0.103,23 0.471,24 4.043,26 161.177,27 3.956,28 1.106,29 1.713,30 4.016,31 0.944,32 3,33 0.84,34 121.512,35 3.106,36 21.809,37 0.017,38 3.728,39 3.728,40 2.727,41 6.164,42 1.607,43 0.714,44 0.08,45 6.094,46 0.125,47 10,48 1,49 2,50 103.377,51 105.754,53 0.042,54 24,55 -0.083,56 1.937,57 3,58 0.802,59 3,61 0.473,62 4.355,63 0.006,64 20.348,65 34.584,66 6.538}
{0 CHEMBL2309609,7 81.699,13 0.066,14 7.431,15 3,19 1.122,20 0.836,21 83.434,22 0.064,23 0.475,24 4.046,26 123.191,27 3.957,28 1.093,29 2.401,30 4.019,31 1.054,32 2,33 0.884,34 72.29,35 3.089,36 24.933,37 0.015,38 3.728,39 3.728,40 2.23,41 6.883,42 1.486,43 0.571,44 0.071,45 6.131,46 0.222,47 10,48 4,49 2,50 18.011,51 180.305,52 3,53 0.039,54 30,55 -0.095,56 1.958,57 1,58 -0.438,59 1,61 1.081,62 4.352,63 -0.041,64 20.348,65 42.475,66 5}
{0 CHEMBL24828,2 8.662,3 2,4 2,5 1,7 45.342,8 33.571,9 1,13 -0.107,14 8.201,15 6,19 0.725,20 1.065,21 59.961,22 -0.115,23 0.496,24 3.934,26 47.381,27 3.824,28 0.89,29 2.39,30 3.887,31 0.675,32 1,33 1.07,34 36.96,35 2.542,36 100.66,37 0.015,38 2.875,39 2.875,40 2.041,41 6.264,42 1.091,43 0.091,44 0.077,45 5.577,46 0.75,47 1,48 1,49 1,50 18.011,51 96.981,52 1,53 0.05,54 17,55 0.025,56 1.861,57 1,58 -0.316,59 1,61 0.8,62 6.88,63 -0.089,64 17.288,65 46.338,66 5.432}
{0 CHEMBL249697,1 1,2 9.093,3 2,4 2,5 1,6 1,7 65.068,8 51.582,9 1,13 0.064,14 5.134,15 3,19 0.823,20 0.877,21 20.287,22 0.096,23 0.474,24 3.786,26 28.429,27 3.643,28 0.876,29 3.102,30 3.743,31 1.12,32 1,33 0.865,35 2.241,36 85.765,37 0.019,38 2.848,39 2.848,40 0.931,41 1.645,42 1.308,43 0.308,44 0.074,45 5.579,46 0.333,47 2,48 2,49 1,50 50.908,51 38.843,53 0.05,54 15,55 0.085,56 1.616,57 3,58 1.148,59 3,62 4.181,63 -0.077,64 7.229,65 18.485,66 5}
{0 CHEMBL255863,1 3,2 16.954,3 4,4 4,5 4,7 152.695,8 67.142,9 2,13 -0.191,14 8.513,15 10,19 0.946,20 1.121,21 81.361,22 -0.208,23 0.461,24 4.02,26 94.334,27 3.882,28 1.157,29 3.407,30 3.979,31 0.779,32 5,33 1.154,34 70.025,35 2.802,36 105.063,37 0.015,38 3.686,39 3.686,40 5.851,41 6.105,42 1,44 0.072,45 5.361,46 1,49 2,50 36.022,51 120.051,52 1,53 0.041,54 29,55 -0.162,56 1.915,57 2,58 0.187,59 2,61 0.4,62 4.029,63 -0.088,64 13.67,65 33.13,66 5}
{0 CHEMBL259084,1 1,2 8.955,3 2,4 2,5 1,7 116.837,8 72.72,9 1,13 -0.097,14 8.21,15 11,19 1.255,20 0.995,21 97.64,22 -0.142,23 0.472,24 3.954,26 94.762,27 3.854,28 1.079,29 1.983,30 3.928,31 1.075,32 5,33 1.059,34 97.748,35 2.77,36 68.367,37 0.013,38 3.635,39 3.635,40 2.69,41 6.647,42 1.148,43 0.148,44 0.077,45 5.451,46 0.6,47 2,49 1,50 60.694,51 138.856,52 2,53 0.039,54 24,55 -0.063,56 1.91,57 2,58 0.206,59 2,61 0.4,62 4.095,63 0.097,64 31.819,65 50.855,66 5}
{0 CHEMBL261849,1 1,2 7.978,3 2,4 2,5 1,7 45.342,8 33.571,13 -0.192,14 5.291,15 8,19 1.04,20 1.158,21 43.763,22 -0.197,23 0.467,24 3.929,26 132.128,27 3.826,28 1.047,29 5.508,30 3.901,31 0.914,32 2,33 1.233,34 33,35 2.572,36 99.365,37 0.015,38 2.928,39 2.928,40 1.504,41 2.401,42 1,44 0.074,45 5.146,46 1,48 1,50 65.794,51 181.509,53 0.046,54 18,55 -0.059,56 1.889,57 4,58 1.698,59 4,61 0.86,62 3.948,63 -0.055,64 4.227,65 36.641,66 5}
{0 CHEMBL278041,1 2,2 8.754,3 2,4 2,5 2,7 102.125,8 33.571,9 1,13 -0.102,14 8.201,15 8,19 1.023,20 1.029,21 27.589,22 -0.101,23 0.473,24 3.895,26 94.762,27 3.807,28 1.214,29 4.743,30 3.872,31 0.712,32 5,33 1.048,34 57.643,35 2.525,36 50.357,37 0.008,38 3.238,39 3.238,40 1.955,41 5.274,42 1,44 0.074,45 5.262,46 1,49 1,50 59.469,51 116.197,53 0.04,54 23,55 -0.175,56 1.9,57 2,58 0.233,59 2,62 4.056,63 -0.05,64 17.717,65 26.519,66 5}
{0 CHEMBL288441,1 1,2 4.48,3 1,4 1,5 1,7 45.158,8 95.083,9 1,13 -0.026,14 6.82,15 8,19 0.821,20 0.976,21 61.843,22 -0.025,23 0.484,24 3.936,26 37.905,27 3.835,28 1.053,29 3.866,30 3.898,31 0.859,32 1,33 0.996,34 33,35 2.58,36 72.104,37 0.016,38 3.095,39 3.095,40 1.31,41 3.745,42 1.091,43 0.091,44 0.082,45 5.641,46 0.75,47 1,48 2,49 1,50 18.011,51 118.673,52 3,53 0.048,54 17,55 -0.072,56 1.853,57 1,58 -0.327,59 1,61 0.86,62 4.131,63 0.004,65 53.803,66 5}
{0 CHEMBL296468,1 2,2 8.642,3 2,4 2,5 2,7 91.983,8 33.571,11 1,12 1.492,13 -0.198,14 7.428,15 4,16 1,17 1,18 63.497,19 1.527,20 1.179,21 47.285,22 -0.185,23 0.497,24 3.93,25 2,26 18.011,27 3.747,28 1.428,29 3.302,30 3.886,31 0.814,32 1,33 1.159,34 34.652,35 2.377,36 69.593,37 0.013,38 3.018,39 3.018,40 1.588,41 5.249,42 1,44 0.07,45 5.469,46 1,50 36.022,51 10.153,52 1,53 0.045,54 10,55 -0.128,56 1.774,57 2,58 0.352,59 2,60 2,61 0.4,62 4.312,63 0.013,64 5.449,65 89.352,66 5}
{0 CHEMBL300138,1 1,2 4.485,3 1,4 1,5 1,7 88.256,8 16.786,9 1,13 -0.004,14 7.45,15 3,19 1.117,20 0.965,21 51.945,23 0.479,24 4.137,26 122.334,27 4.024,28 0.973,29 2.688,30 4.102,31 1.012,32 2,33 0.976,34 50.29,35 2.887,36 41.719,37 0.013,38 3.457,39 3.457,40 2.008,41 6.339,42 1.114,43 0.114,44 0.064,45 5.828,46 0.714,47 2,48 1,49 2,50 18.011,51 162.316,52 2,53 0.032,54 26,55 0.008,56 1.94,57 1,58 -0.434,59 1,61 0.8,62 4.181,63 -0.033,64 27.83,65 45.729,66 5}
{0 CHEMBL31965,2 8.649,3 2,4 2,5 1,7 86.192,8 82.196,9 1,13 0.012,14 8.201,15 6,19 1.037,20 0.936,21 69.817,22 0.02,23 0.471,24 3.912,26 56.857,27 3.82,28 1.107,29 1.49,30 3.89,31 0.749,32 2,33 0.94,34 62.105,35 2.514,36 72.717,37 0.013,38 2.973,39 2.973,40 2.176,41 5.52,42 1.091,43 0.091,44 0.067,45 5.578,46 0.75,47 1,48 1,49 1,50 36.022,51 96.132,52 2,53 0.042,54 17,55 -0.132,56 1.856,57 2,58 0.235,59 2,61 0.86,62 4.077,63 -0.011,64 17.288,65 57.757,66 5.495}
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{0 CHEMBL379218,1 2,2 8.598,3 2,4 2,5 2,7 56.991,8 33.449,9 1,13 -0.131,14 5.096,15 5,19 0.937,20 1.087,21 31.875,22 -0.1,23 0.479,24 3.967,26 85.286,27 3.858,28 0.981,29 5.077,30 3.932,31 1.081,32 4,33 1.082,34 11,35 2.599,36 83.009,37 0.012,38 3.098,39 3.098,40 1.402,41 2.392,42 1.095,43 0.095,44 0.065,45 5.452,46 0.75,47 1,48 1,49 1,50 49.56,51 105.416,53 0.035,54 22,55 -0.001,56 1.924,57 3,58 0.872,59 3,62 4.088,63 -0.055,64 2.757,65 29.401,66 5}
{0 CHEMBL384304,1 1,2 8.079,3 2,4 2,5 1,7 137.944,8 57.389,13 -0.001,14 8.239,15 7,18 5.807,19 0.823,20 0.971,21 196.719,22 -0.057,23 0.458,24 3.98,26 57.657,27 3.844,28 0.699,29 -3.545,30 3.977,31 0.937,32 2,33 1.089,34 110.378,35 2.703,36 85.998,37 0.02,38 3.108,39 3.108,40 4.15,41 6.204,42 1,44 0.095,45 5.743,46 1,50 50.908,51 107.241,52 3,53 0.047,54 12,55 0.127,56 1.878,57 3,58 1.032,59 3,60 1,61 0.4,62 4.722,63 -0.055,64 34.147,65 48.498,66 5}
{0 CHEMBL386051,1 1,2 8.932,3 2,4 2,5 1,7 75.192,8 121.345,13 -0.105,14 7.428,15 8,18 32.22,19 0.736,20 0.963,21 54.382,22 -0.148,23 0.507,24 3.926,25 1,26 75.81,27 3.841,28 0.938,29 4.986,30 3.902,31 1.226,32 3,33 1.026,34 25.145,35 2.573,36 54.706,37 0.012,38 3.239,39 3.239,40 1.901,41 6.003,42 1.091,43 0.091,44 0.072,45 5.512,46 0.75,47 1,49 1,50 18.011,51 109.818,52 2,53 0.048,54 18,55 -0.004,56 1.888,57 1,58 -0.302,59 1,60 1,61 0.4,62 4.135,63 0.005,64 4.227,65 62.017,66 7.102}
{0 CHEMBL428690,7 120.889,8 53.868,13 -0.032,14 7.428,15 7,19 1.27,20 0.985,21 133.424,22 -0.055,23 0.474,24 3.92,26 99.541,27 3.831,28 1.081,29 0.759,30 3.892,31 0.904,32 4,33 1.032,34 164.195,35 2.725,36 3.124,37 0.016,38 2.942,39 2.942,40 2.114,41 5.769,42 1.091,43 0.091,44 0.082,45 5.68,46 0.75,47 1,50 128.05,51 79.212,52 1,53 0.045,54 12,55 -0.104,56 1.885,57 3,58 0.917,59 3,62 4.071,63 -0.015,65 35.424,66 5}
{0 CHEMBL440084,1 1,2 9.283,3 2,4 2,5 1,7 77.52,8 33.571,9 2,13 -0.099,14 7.437,15 9,19 1.116,20 1.025,21 41.858,22 -0.117,23 0.469,24 3.927,26 94.762,27 3.84,28 1.133,29 6.527,30 3.913,31 0.945,32 7,33 1.071,34 47.145,35 2.726,36 83.254,37 0.008,38 3.388,39 3.388,40 2.133,41 4.338,42 1.077,43 0.077,44 0.076,45 5.403,46 0.8,47 1,49 1,50 49.683,51 122.267,52 1,53 0.036,54 23,55 -0.133,56 1.908,57 3,58 0.891,59 3,61 0.532,62 4.066,63 -0.105,64 26.299,65 41.997,66 5}
{0 CHEMBL445813,2 3.94,3 1,4 1,7 76.362,8 94.96,9 1,13 0.079,14 7.432,15 5,19 0.894,20 0.905,21 92.216,22 0.075,23 0.484,24 3.915,26 55.487,27 3.766,28 1.074,29 1.002,30 3.886,31 0.849,32 4,33 0.885,34 50.29,35 2.428,36 87.358,37 0.013,38 2.602,39 2.602,40 2.173,41 5.457,42 1,44 0.078,45 5.466,46 1,48 1,49 1,50 70.695,51 59.829,53 0.032,54 11,55 -0.154,56 1.821,57 4,58 1.855,59 4,61 0.4,62 4.115,63 0.044,64 11.771,65 34.39,66 5}
{0 CHEMBL450786,7 104.012,8 93.819,13 -0.019,14 7.714,15 10,18 6.046,19 0.664,20 0.984,21 174.294,22 0.001,23 0.493,24 4.047,26 72.38,27 3.936,28 0.654,29 4.698,30 4.033,31 0.86,32 1,33 0.977,34 94.603,35 2.888,36 41.045,37 0.014,38 3.942,39 3.942,40 4.753,41 6.841,42 1.067,43 0.067,44 0.09,45 5.876,46 0.833,47 1,48 1,49 1,50 34.796,51 99.017,53 0.041,54 17,55 0.284,56 1.868,57 2,58 0.137,59 2,60 1,61 1.058,62 4.747,63 -0.083,64 5.513,65 61.62,66 5}
{0 CHEMBL464552,2 9.204,3 2,4 2,7 94.986,8 33.571,13 -0.09,14 8.201,15 9,19 0.9,20 1.048,21 114.841,22 -0.132,23 0.461,24 4.04,26 65.905,27 3.915,28 0.921,29 3.038,30 4.007,31 1.015,32 5,33 1.147,34 76.25,35 2.926,36 110.637,37 0.013,38 3.354,39 3.354,40 2.326,41 6.565,42 1.167,43 0.167,44 0.075,45 5.497,46 0.6,47 2,48 2,49 3,50 70.818,51 145.293,53 0.036,54 22,55 0.031,56 1.889,57 4,58 1.504,59 4,61 0.86,62 4.091,63 -0.007,64 30.958,65 53.676,66 5}
{0 CHEMBL475251,1 1,2 12.446,3 3,4 3,5 1,7 91.977,8 50.357,13 -0.133,14 8.201,15 10,19 0.967,20 1.006,21 71.271,22 -0.084,23 0.452,24 3.95,26 37.905,27 3.817,28 0.742,29 1.969,30 3.93,31 0.99,32 1,33 1.062,34 84.105,35 2.705,36 104.389,37 0.014,38 3.463,39 3.463,40 2.364,41 6.439,42 1.091,43 0.091,44 0.082,45 5.484,46 0.75,47 1,48 4,49 2,50 54.032,51 115.094,52 3,53 0.053,54 18,55 0.164,56 1.864,57 3,58 0.928,59 3,61 0.86,62 3.975,63 -0.021,64 23.843,65 46.439,66 6.444}
{0 CHEMBL477772,1 1,2 13.347,3 3,4 3,5 1,7 106.318,8 56.042,9 1,13 -0.091,14 7.726,15 7,18 5.807,19 1.039,20 1.014,21 90.976,22 -0.035,23 0.477,24 4.062,26 103.433,27 3.978,28 1.123,29 4.204,30 4.07,31 0.952,32 4,33 0.995,34 44.313,35 2.741,36 104.437,37 0.015,38 3.553,39 3.553,40 4.739,41 4.78,42 1.095,43 0.095,44 0.087,45 5.643,46 0.75,47 1,49 3,50 49.302,51 132.325,52 2,53 0.036,54 22,55 -0.173,56 1.945,57 3,58 0.94,59 3,60 1,62 4.73,63 -0.217,64 6.984,65 21.951,66 5}
{0 CHEMBL483321,1 1,2 13.105,3 3,4 3,5 2,7 114.748,8 69.309,9 2,13 -0.119,14 7.429,15 7,19 1.063,20 1.053,21 50.395,22 -0.076,23 0.471,24 3.967,26 94.762,27 3.863,28 1.171,29 5.946,30 3.944,31 0.985,32 4,33 1.052,34 47.145,35 2.468,36 86.378,37 0.013,38 3.232,39 3.232,40 1.821,41 4.491,42 1.091,43 0.091,44 0.065,45 5.377,46 0.75,47 1,48 2,49 1,50 36.022,51 115.913,53 0.042,54 23,55 -0.181,56 1.91,57 2,58 0.162,59 2,61 0.86,62 4.053,63 -0.04,64 2.328,65 40.819,66 5}
{0 CHEMBL491473,2 8.596,3 2,4 2,5 1,7 45.342,8 33.571,9 1,13 -0.006,14 8.201,15 6,19 0.986,20 0.968,21 58.454,22 -0.04,23 0.466,24 4.065,26 47.381,27 3.957,28 1.128,29 1.971,30 4.04,31 1.006,33 1.028,34 47.96,35 2.455,36 53.481,37 0.013,38 3.331,39 3.331,40 2.103,41 7.026,42 1.167,43 0.167,44 0.068,45 5.59,46 0.6,47 2,48 1,49 1,50 16.786,51 97.977,52 3,53 0.044,54 21,55 -0.125,56 1.901,57 1,58 -0.352,59 1,61 0.86,62 4.114,63 0.005,64 24.676,65 60.37,66 5}
{0 CHEMBL494089,1 1,2 16.786,3 4,4 4,5 1,7 86.863,8 106.825,9 3,13 -0.002,14 6.453,15 5,19 1.091,20 0.994,21 37.944,22 -0.003,23 0.461,24 3.916,26 93.591,27 3.698,28 1.124,29 2.053,30 3.852,31 1.2,33 1.028,34 63.644,35 2.763,36 125.571,37 0.016,38 3.119,39 3.119,40 2.409,41 4.022,42 1.1,43 0.1,44 0.073,45 5.798,46 0.75,47 1,48 5,49 1,50 93.591,51 42.613,52 6,53 0.041,54 15,55 -0.123,56 1.824,57 4,58 1.664,59 4,61 0.4,62 4.134,63 0.14,64 38.533,65 35.68,66 5}
{0 CHEMBL509032,1 1,2 8.877,3 2,4 2,5 1,7 89.655,8 78.766,13 -0.058,14 7.714,15 8,18 6.046,19 1.015,20 1.053,21 86.361,22 -0.116,23 0.484,24 4.03,26 72.38,27 3.887,28 0.956,29 3.95,30 3.998,31 1.001,32 1,33 1.204,34 55.313,35 2.7,36 78.966,37 0.014,38 3.433,39 3.433,40 4.439,41 5.909,42 1,44 0.094,45 5.948,46 1,48 1,49 2,50 36.022,51 109.63,52 2,53 0.038,54 18,55 -0.012,56 1.936,57 2,58 0.173,59 2,60 1,61 0.8,62 4.748,63 -0.019,64 4.227,65 40.495,66 5}
{0 CHEMBL513909,1 1,2 9.424,3 2,4 2,5 1,7 105.041,8 33.571,13 -0.006,14 7.43,15 6,19 0.93,20 1.005,21 111.883,22 -0.046,23 0.468,24 3.976,26 28.429,27 3.83,28 0.848,29 3.695,30 3.938,31 0.986,32 2,33 1.064,34 61.29,35 2.606,36 78.966,37 0.016,38 3.169,39 3.169,40 1.764,41 6.135,42 1.074,43 0.074,44 0.078,45 5.556,46 0.8,47 1,48 4,49 1,50 36.022,51 84.909,52 1,53 0.048,54 12,55 0.117,56 1.871,57 2,58 0.175,59 2,61 0.86,62 4.002,63 -0.016,64 4.227,65 49.532,66 5}
{0 CHEMBL521851,1 1,2 14.245,3 3,4 3,5 1,7 117.318,8 56.042,9 1,10 1,12 1.727,13 -0.034,14 7.716,15 4,17 1,18 37.085,19 0.976,20 1.003,21 77.777,22 -0.045,23 0.485,24 4.052,25 1,26 43.712,27 3.935,28 1.099,29 3.802,30 4.029,31 0.783,32 1,33 1.089,34 55.313,35 2.899,36 74.664,37 0.011,38 3.382,39 3.382,40 4.051,41 4.845,42 1.133,43 0.133,44 0.068,45 5.743,46 0.667,47 2,48 2,49 1,50 16.663,51 60.554,52 1,53 0.027,54 20,55 -0.092,56 1.854,57 1,58 -0.26,59 1,60 2,61 0.8,62 4.722,63 -0.163,64 6.576,65 72.009,66 5}
{0 CHEMBL522892,2 4.596,3 1,4 1,7 51.72,8 19.542,9 1,13 -0.059,14 8.201,15 5,19 0.918,20 1.01,21 82.244,22 -0.079,23 0.466,24 3.995,26 56.857,27 3.888,28 0.979,29 1.505,30 3.966,31 0.92,32 4,33 1.062,34 40.105,35 2.663,36 90.728,37 0.018,38 3.213,39 3.213,40 2.147,41 6.324,42 1.16,43 0.16,44 0.077,45 5.69,46 0.6,47 2,48 1,49 1,50 67.693,51 96.233,52 2,53 0.043,54 16,55 0.016,56 1.938,57 4,58 1.663,59 4,61 0.8,62 4.114,63 0.001,64 17.104,65 43.506,66 5}
{0 CHEMBL525191,1 2,2 8.706,3 2,4 2,5 2,7 59.747,8 33.449,9 1,13 0.03,14 6.543,15 6,19 1.061,20 0.944,21 38.06,22 0.053,23 0.471,24 3.963,26 99.112,27 3.829,28 1.031,29 6.121,30 3.924,31 0.948,32 3,33 0.934,34 85.489,35 2.441,36 48.473,37 0.011,38 3.068,39 3.068,40 1.461,41 3.236,42 1.1,43 0.1,44 0.068,45 5.395,46 0.75,47 1,49 1,50 85.489,51 75.113,53 0.038,54 17,55 -0.062,56 1.822,57 2,58 0.273,59 2,62 4.058,63 -0.125,64 11.771,65 28.616,66 5}
{0 CHEMBL535,7 59.699,8 9.476,13 0.059,14 8.201,15 7,19 1.076,20 0.924,21 97.478,22 0.066,23 0.467,24 3.971,26 37.905,27 3.85,28 0.927,29 3.428,30 3.94,31 0.824,32 3,33 0.941,34 65.25,35 2.375,36 55.931,37 0.017,38 2.899,39 2.899,40 2.071,41 5.703,42 1.143,43 0.143,44 0.086,45 5.545,46 0.667,47 1,49 1,50 52.807,51 67.972,53 0.036,54 11,55 0.03,56 1.744,57 3,58 0.891,59 3,61 0.8,62 4.05,63 -0.198,64 20.474,65 47.966,66 5}
{0 CHEMBL553,2 8.754,3 2,4 2,5 1,7 67.342,8 50.602,9 1,13 0.006,14 5.448,15 5,19 1.137,20 0.93,21 47.402,22 0.074,23 0.467,24 3.921,26 56.857,27 3.84,28 0.942,29 3.434,30 3.896,31 0.903,32 3,33 0.912,34 44,35 2.446,36 51.582,37 0.011,38 2.885,39 2.885,40 1.108,41 2.357,42 1.125,43 0.125,44 0.056,45 5.452,46 0.667,47 1,48 3,49 1,50 18.011,51 123.275,52 1,53 0.038,54 17,55 -0.004,56 1.892,57 1,58 -0.336,59 1,61 0.86,62 4.053,63 -0.145,64 54.451,65 41.844,66 5}
{0 CHEMBL554,2 8.797,3 2,4 2,5 1,7 89.655,8 78.766,9 1,13 -0.099,14 8.201,15 9,18 6.046,19 1.104,20 1.028,21 93.378,22 -0.067,23 0.482,24 3.968,26 137.772,27 3.869,28 1.056,29 4.748,30 3.993,31 0.822,32 4,33 0.989,34 79.78,35 2.635,36 69.593,37 0.014,38 3.853,39 3.853,40 3.936,41 5.431,42 1.074,43 0.074,44 0.065,45 5.518,46 0.8,47 1,49 1,50 36.022,51 163.697,53 0.039,54 28,55 -0.1,56 1.907,57 2,58 0.174,59 2,60 1,61 0.657,62 4.721,63 -0.031,64 28.186,65 54.639,66 5}
{0 CHEMBL558752,1 1,2 12.061,3 3,4 3,5 1,7 64.456,8 50.357,9 3,13 -0.118,14 8.517,15 8,16 1,19 0.832,20 1.053,21 161.056,22 -0.131,23 0.445,24 4.044,26 94.334,27 3.855,28 0.883,29 -0.163,30 3.993,31 0.758,32 3,33 1.046,34 100.761,35 2.872,36 87.052,37 0.015,38 3.644,39 3.644,40 5.832,41 4.842,42 1.077,43 0.077,44 0.079,45 5.411,46 0.8,47 1,48 1,49 3,50 34.796,51 121.303,52 2,53 0.038,54 27,55 0.058,56 1.904,57 2,58 0.269,59 2,61 0.86,62 4.105,63 -0.043,64 13.915,65 30.458,66 5}
{0 CHEMBL572878,2 13.842,3 3,4 3,7 80.084,8 50.234,13 -0.049,14 7.428,15 7,18 32.22,19 1.033,20 1.008,21 44.42,22 -0.002,23 0.481,24 3.984,25 1,26 56.857,27 3.793,28 1.101,29 5.813,30 3.935,31 0.918,32 2,33 1.013,34 25.145,35 2.57,36 109.167,37 0.012,38 3.172,39 3.172,40 1.553,41 4.99,42 1,44 0.051,45 5.296,46 1,48 1,49 2,50 52.685,51 87.131,52 2,53 0.03,54 17,55 -0.032,56 1.824,57 3,58 0.892,59 3,60 1,61 0.8,62 4.088,63 0.004,64 10.434,65 65.157,66 5.252}
{0 CHEMBL572881,1 3,2 8.347,3 2,4 2,5 3,7 134.755,8 69.593,13 -0.24,14 7.429,15 6,19 1.05,20 1.21,21 48.465,22 -0.282,23 0.476,24 3.972,26 66.334,27 3.827,28 1.104,29 5.233,30 3.93,31 0.914,32 4,33 1.279,34 25.145,35 2.516,36 87.603,37 0.011,38 3.207,39 3.207,40 1.859,41 5.852,42 1.095,43 0.095,44 0.081,45 5.501,46 0.75,47 1,50 54.032,51 88.437,52 1,53 0.029,54 18,55 -0.12,56 1.876,57 3,58 0.882,59 3,61 0.4,62 3.994,63 0.055,64 2.328,65 26.314,66 5}
{0 CHEMBL573339,1 1,2 13.778,3 3,4 3,5 1,7 120.218,8 50.357,9 1,10 1,13 0.04,14 6.471,15 4,19 1.128,20 0.887,21 41.881,22 0.036,23 0.465,24 3.916,26 56.857,27 3.823,28 1.309,29 2.202,30 3.894,31 0.911,32 1,33 0.911,34 63.191,35 2.588,36 53.481,37 0.007,38 3.018,39 3.018,40 1.488,41 3.826,42 1.16,43 0.16,44 0.062,45 5.779,46 0.6,47 2,48 4,50 42.683,51 72.904,52 2,53 0.031,54 21,55 -0.288,56 1.848,57 1,58 -0.294,59 1,62 4.171,63 -0.012,64 7.164,65 35.198,66 5}
{0 CHEMBL574738,2 8.045,3 2,4 2,5 1,7 88.498,8 51.582,13 -0.04,14 8.513,15 7,19 1.243,20 1.037,21 145.555,22 -0.052,23 0.456,24 3.956,26 75.81,27 3.832,28 0.869,29 1.357,30 3.925,31 0.839,32 5,33 1.056,34 81.025,35 2.491,36 93.852,37 0.01,38 3.156,39 3.156,40 5.789,41 5.842,42 1,44 0.058,45 5.561,46 1,48 1,50 54.032,51 112.753,52 1,53 0.042,54 18,55 0.115,56 1.885,57 3,58 0.843,59 3,61 0.916,62 3.967,63 -0.206,64 11.418,65 41.181,66 5.62}
{0 CHEMBL576982,2 8.767,3 2,4 2,7 72.527,8 36.382,9 1,11 1,12 1.634,13 -0.122,14 7.431,15 6,16 1,17 1,18 31.278,19 1.081,20 1.085,21 75.5,22 -0.035,23 0.477,24 3.989,25 1,26 84.857,27 3.849,28 0.96,29 4.435,30 3.959,31 0.891,32 5,33 1.029,34 56.879,35 2.756,36 76.814,37 0.01,38 3.538,39 3.538,40 2.056,41 5.424,42 1.138,43 0.138,44 0.062,45 5.749,46 0.667,47 2,48 2,49 1,50 36.022,51 110.986,52 1,53 0.033,54 25,55 -0.012,56 1.892,57 2,58 0.174,59 2,60 1,61 0.86,62 4.429,63 -0.087,64 26.714,65 80.257,66 5}
{0 CHEMBL601719,1 2,2 8.774,3 2,4 2,5 2,7 56.991,8 111.746,13 0.07,14 8.201,15 8,19 1.025,20 0.881,21 85.139,22 0.088,23 0.485,24 3.957,26 88.384,27 3.864,28 1.007,29 2.383,30 3.938,31 0.856,32 1,33 0.867,34 25.96,35 2.668,36 86.133,37 0.011,38 3.005,39 3.005,40 2.225,41 5.882,42 1,44 0.09,45 5.492,46 1,48 1,49 1,50 50.908,51 103.624,53 0.041,54 17,55 -0.047,56 1.856,57 3,58 0.933,59 3,62 4.126,63 -0.094,64 29.059,65 42.531,66 6.42}
{0 CHEMBL607707,1 1,2 4.357,3 1,4 1,5 1,7 75.008,8 74.887,9 1,13 -0.062,14 8.201,15 7,19 1.061,20 0.996,21 66.36,22 -0.075,23 0.475,24 3.912,26 66.334,27 3.821,28 1.052,29 1.51,30 3.89,31 0.758,32 2,33 1.046,34 51.105,35 2.554,36 86.991,37 0.015,38 3.133,39 3.133,40 2.212,41 5.576,42 1.125,43 0.125,44 0.079,45 5.46,46 0.667,47 1,49 1,50 36.022,51 117.374,52 2,53 0.047,54 17,55 -0.071,56 1.856,57 2,58 0.222,59 2,61 0.916,62 4.093,63 0.093,64 14.96,65 45.441,66 5}
{0 CHEMBL608154,1 3,2 8.297,3 2,4 2,5 3,7 98.734,8 72.72,9 1,13 -0.068,14 7.429,15 5,19 1.181,20 0.929,21 64.551,22 -0.085,23 0.48,24 3.947,26 37.905,27 3.816,28 1.147,29 2.424,30 3.912,31 0.932,32 5,33 0.995,34 36.145,35 2.655,36 68.367,37 0.014,38 3.025,39 3.025,40 1.95,41 5.797,42 1.211,43 0.211,44 0.085,45 5.642,46 0.5,47 2,49 1,50 34.796,51 77.613,52 1,53 0.039,54 21,55 -0.182,56 1.872,57 2,58 0.289,59 2,62 4.223,63 -0.178,64 4.288,65 31.582,66 5}
{0 CHEMBL91829,7 70.699,14 7.45,15 2,19 1.184,20 0.969,21 57.707,22 0.026,23 0.474,24 4.131,26 93.905,27 4.021,28 1.027,29 1.565,30 4.097,31 1,32 2,33 0.978,34 61.29,35 2.866,36 24.933,37 0.012,38 2.917,39 2.917,40 2.015,41 6.201,42 1.414,43 0.483,44 0.064,45 5.762,46 0.167,47 7,48 2,49 2,50 18.011,51 142.283,52 2,53 0.028,54 20,55 -0.055,56 1.931,57 1,58 -0.401,59 1,61 0.8,62 4.179,63 -0.045,64 27.83,65 45.03,66 5}
{0 CHEMBL939,2 8.666,3 2,4 2,5 1,7 56.342,8 72.72,9 1,13 0.007,14 8.201,15 6,19 1.043,20 0.943,21 55.907,22 0.016,23 0.471,24 3.909,26 47.381,27 3.819,28 1.073,29 1.968,30 3.889,31 0.736,32 2,33 0.952,34 47.96,35 2.43,36 54.706,37 0.014,38 2.926,39 2.926,40 2.141,41 5.468,42 1.091,43 0.091,44 0.068,45 5.575,46 0.75,47 1,48 2,49 1,50 18.011,51 89.03,52 2,53 0.043,54 17,55 -0.096,56 1.855,57 1,58 -0.297,59 1,61 0.86,62 4.073,63 -0.051,64 17.288,65 55.539,66 5}
{0 CHEMBL941,1 3,2 13.135,3 3,4 3,5 3,7 115.519,8 50.357,9 1,13 -0.168,14 7.429,15 8,19 0.997,20 1.137,21 56.06,22 -0.173,23 0.477,24 3.983,26 94.762,27 3.855,28 1.062,29 6.558,30 3.942,31 0.876,32 6,33 1.165,34 25.145,35 2.765,36 92.627,37 0.015,38 3.263,39 3.263,40 1.809,41 5.93,42 1,44 0.063,45 5.315,46 1,48 1,49 1,50 36.022,51 126.119,52 1,53 0.037,54 24,55 -0.052,56 1.918,57 2,58 0.135,59 2,61 0.8,62 3.978,63 -0.089,64 1.899,65 38.145,66 5}