@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL1908

@attribute molecule_id {CHEMBL1083652,CHEMBL1171987,CHEMBL1171991,CHEMBL1172779,CHEMBL1172842,CHEMBL1172847,CHEMBL1172882,CHEMBL1173259,CHEMBL1173260,CHEMBL1173326,CHEMBL1173327,CHEMBL1173335,CHEMBL1208801,CHEMBL1209476,CHEMBL1209553,CHEMBL1209554,CHEMBL1209555,CHEMBL1209556,CHEMBL1209557,CHEMBL1209558,CHEMBL1209623,CHEMBL1209624,CHEMBL1209625,CHEMBL1209626,CHEMBL1209627,CHEMBL1209628,CHEMBL1209693,CHEMBL1209694,CHEMBL1209695,CHEMBL1209696,CHEMBL1209775,CHEMBL1214660,CHEMBL1214735,CHEMBL1214736,CHEMBL1214737,CHEMBL1214739,CHEMBL1215664,CHEMBL1215665,CHEMBL1215730,CHEMBL1215732,CHEMBL1235146,CHEMBL1328035,CHEMBL14192,CHEMBL1428763,CHEMBL1440486,CHEMBL1444,CHEMBL1444873,CHEMBL1450329,CHEMBL1507088,CHEMBL1556445,CHEMBL158635,CHEMBL162496,CHEMBL163922,CHEMBL1645407,CHEMBL1645408,CHEMBL1645409,CHEMBL1645412,CHEMBL1645413,CHEMBL1645416,CHEMBL1645418,CHEMBL1649605,CHEMBL1651492,CHEMBL1651493,CHEMBL1651494,CHEMBL1651495,CHEMBL1651496,CHEMBL1651497,CHEMBL1651498,CHEMBL1651499,CHEMBL1651500,CHEMBL1651501,CHEMBL1651502,CHEMBL1651503,CHEMBL1651504,CHEMBL1651505,CHEMBL1651506,CHEMBL1651507,CHEMBL1651508,CHEMBL1651509,CHEMBL1651510,CHEMBL1651511,CHEMBL1651512,CHEMBL1651513,CHEMBL1651514,CHEMBL1688911,CHEMBL174579,CHEMBL175091,CHEMBL175144,CHEMBL175554,CHEMBL175688,CHEMBL175791,CHEMBL175799,CHEMBL176098,CHEMBL176101,CHEMBL176118,CHEMBL176287,CHEMBL1765205,CHEMBL1765206,CHEMBL1765207,CHEMBL1765208,CHEMBL1765209,CHEMBL1765210,CHEMBL1765211,CHEMBL1765212,CHEMBL1765213,CHEMBL1765214,CHEMBL1765215,CHEMBL1765217,CHEMBL1765218,CHEMBL1765219,CHEMBL1765220,CHEMBL1765221,CHEMBL1765222,CHEMBL1765223,CHEMBL1765224,CHEMBL1765225,CHEMBL1765226,CHEMBL1765227,CHEMBL1765228,CHEMBL1765229,CHEMBL1765230,CHEMBL1765231,CHEMBL1765232,CHEMBL176609,CHEMBL176886,CHEMBL177293,CHEMBL177468,CHEMBL177692,CHEMBL177921,CHEMBL178036,CHEMBL179144,CHEMBL179149,CHEMBL179222,CHEMBL179247,CHEMBL193343,CHEMBL193534,CHEMBL193556,CHEMBL193606,CHEMBL193652,CHEMBL193653,CHEMBL193997,CHEMBL194047,CHEMBL194277,CHEMBL194440,CHEMBL194472,CHEMBL195248,CHEMBL195571,CHEMBL195629,CHEMBL195996,CHEMBL196328,CHEMBL196796,CHEMBL197576,CHEMBL199683,CHEMBL2010808,CHEMBL2011240,CHEMBL2011241,CHEMBL2011242,CHEMBL2011243,CHEMBL2011244,CHEMBL2011245,CHEMBL2011246,CHEMBL2011247,CHEMBL2011248,CHEMBL2011249,CHEMBL2011250,CHEMBL2011251,CHEMBL2011252,CHEMBL2011253,CHEMBL2011254,CHEMBL2011255,CHEMBL2011256,CHEMBL2011257,CHEMBL2011258,CHEMBL2011259,CHEMBL2011260,CHEMBL2011261,CHEMBL2011262,CHEMBL2011263,CHEMBL2011264,CHEMBL2011430,CHEMBL2011431,CHEMBL2011432,CHEMBL2011433,CHEMBL2011434,CHEMBL2011435,CHEMBL2011436,CHEMBL2011437,CHEMBL205250,CHEMBL205503,CHEMBL205782,CHEMBL205881,CHEMBL206070,CHEMBL206125,CHEMBL206283,CHEMBL206300,CHEMBL206351,CHEMBL206550,CHEMBL207751,CHEMBL208471,CHEMBL211207,CHEMBL212473,CHEMBL212741,CHEMBL213587,CHEMBL213588,CHEMBL2163636,CHEMBL2163637,CHEMBL2163638,CHEMBL2163639,CHEMBL2163640,CHEMBL2163641,CHEMBL2163642,CHEMBL2163643,CHEMBL2163644,CHEMBL2163645,CHEMBL2163646,CHEMBL2163647,CHEMBL2163648,CHEMBL2163649,CHEMBL2163650,CHEMBL2163651,CHEMBL2163652,CHEMBL2165313,CHEMBL2165314,CHEMBL2165315,CHEMBL2165316,CHEMBL2165317,CHEMBL2165318,CHEMBL2165319,CHEMBL2165320,CHEMBL2165321,CHEMBL2165322,CHEMBL2165323,CHEMBL2165324,CHEMBL2165325,CHEMBL224060,CHEMBL225499,CHEMBL2311553,CHEMBL2312948,CHEMBL2312949,CHEMBL2312950,CHEMBL2312951,CHEMBL2312952,CHEMBL2312953,CHEMBL2312954,CHEMBL2312955,CHEMBL2312956,CHEMBL2312957,CHEMBL2312958,CHEMBL2312959,CHEMBL2312960,CHEMBL2312961,CHEMBL2312962,CHEMBL2312963,CHEMBL2312964,CHEMBL2312965,CHEMBL2312966,CHEMBL2312967,CHEMBL2312968,CHEMBL2312969,CHEMBL2312970,CHEMBL2312971,CHEMBL2312972,CHEMBL2331699,CHEMBL2331700,CHEMBL2331701,CHEMBL2331702,CHEMBL2331703,CHEMBL2331704,CHEMBL2331705,CHEMBL2331706,CHEMBL2331707,CHEMBL2333326,CHEMBL2333327,CHEMBL2333328,CHEMBL2333329,CHEMBL2333330,CHEMBL2333331,CHEMBL2333332,CHEMBL2333333,CHEMBL2333334,CHEMBL2333335,CHEMBL2333336,CHEMBL2333337,CHEMBL254328,CHEMBL255759,CHEMBL258097,CHEMBL272749,CHEMBL273205,CHEMBL287677,CHEMBL294361,CHEMBL295698,CHEMBL304583,CHEMBL305220,CHEMBL307160,CHEMBL31215,CHEMBL347547,CHEMBL349822,CHEMBL359817,CHEMBL360026,CHEMBL362187,CHEMBL362441,CHEMBL362968,CHEMBL363621,CHEMBL363849,CHEMBL364080,CHEMBL365120,CHEMBL365735,CHEMBL366490,CHEMBL366773,CHEMBL367483,CHEMBL367719,CHEMBL368305,CHEMBL369623,CHEMBL370530,CHEMBL370822,CHEMBL371430,CHEMBL372747,CHEMBL377766,CHEMBL377770,CHEMBL381014,CHEMBL383806,CHEMBL383807,CHEMBL402298,CHEMBL402522,CHEMBL403598,CHEMBL424960,CHEMBL425054,CHEMBL425323,CHEMBL428780,CHEMBL438802,CHEMBL441367,CHEMBL442373,CHEMBL445259,CHEMBL446083,CHEMBL446775,CHEMBL447591,CHEMBL448064,CHEMBL448743,CHEMBL449894,CHEMBL451505,CHEMBL453169,CHEMBL456390,CHEMBL457425,CHEMBL457640,CHEMBL457646,CHEMBL457856,CHEMBL457858,CHEMBL459071,CHEMBL459969,CHEMBL459970,CHEMBL460178,CHEMBL461457,CHEMBL461458,CHEMBL461884,CHEMBL461885,CHEMBL462092,CHEMBL462093,CHEMBL463582,CHEMBL492891,CHEMBL492892,CHEMBL493082,CHEMBL493089,CHEMBL493485,CHEMBL494315,CHEMBL494515,CHEMBL494712,CHEMBL494713,CHEMBL495333,CHEMBL496262,CHEMBL496263,CHEMBL496286,CHEMBL496288,CHEMBL496289,CHEMBL496456,CHEMBL496469,CHEMBL497480,CHEMBL497481,CHEMBL498472,CHEMBL498652,CHEMBL499007,CHEMBL499044,CHEMBL499871,CHEMBL500145,CHEMBL500146,CHEMBL500392,CHEMBL500393,CHEMBL500394,CHEMBL500395,CHEMBL500421,CHEMBL500636,CHEMBL500663,CHEMBL500664,CHEMBL500665,CHEMBL500676,CHEMBL501740,CHEMBL501779,CHEMBL502266,CHEMBL502818,CHEMBL502823,CHEMBL502824,CHEMBL508155,CHEMBL509971,CHEMBL511329,CHEMBL516643,CHEMBL522228,CHEMBL522860,CHEMBL523196,CHEMBL524011,CHEMBL525785,CHEMBL526081,CHEMBL526339,CHEMBL539168,CHEMBL590987,CHEMBL591229,CHEMBL591465,CHEMBL591697,CHEMBL591698,CHEMBL592614,CHEMBL597101,CHEMBL597173,CHEMBL597368,CHEMBL597369,CHEMBL597577,CHEMBL597578,CHEMBL598389,CHEMBL598390,CHEMBL598391,CHEMBL598399,CHEMBL598606,CHEMBL598789,CHEMBL598790,CHEMBL598810,CHEMBL599222,CHEMBL599223,CHEMBL599601,CHEMBL599602,CHEMBL599603,CHEMBL599622,CHEMBL599623,CHEMBL599624,CHEMBL607567,CHEMBL607862,CHEMBL608140,CHEMBL608437,CHEMBL610501,CHEMBL610513,CHEMBL610794,CHEMBL611680,CHEMBL62811,CHEMBL681,CHEMBL70611,CHEMBL78322,CHEMBL9298,CHEMBL934}
@attribute nImidazoles numeric
@attribute C.042 numeric
@attribute N.073 numeric
@attribute D.Dtr05 numeric
@attribute C.027 numeric
@attribute nPyridines numeric
@attribute MATS1i numeric
@attribute P_VSA_LogP_6 numeric
@attribute SRW05 numeric
@attribute SaasN numeric
@attribute C.006 numeric
@attribute NaasN numeric
@attribute H.048 numeric
@attribute N. numeric
@attribute CATS2D_02_AA numeric
@attribute C.033 numeric
@attribute GATS1i numeric
@attribute nN numeric
@attribute Chi1_EA.dm. numeric
@attribute nR05 numeric
@attribute P_VSA_e_3 numeric
@attribute Eta_betaS_A numeric
@attribute CATS2D_04_LL numeric
@attribute GATS4v numeric
@attribute SpMin1_Bh.e. numeric
@attribute MATS1v numeric
@attribute SpMin4_Bh.e. numeric
@attribute SRW07 numeric
@attribute SRW09 numeric
@attribute P_VSA_i_4 numeric
@attribute SpMin4_Bh.i. numeric
@attribute GATS4p numeric
@attribute CATS2D_03_LL numeric
@attribute IC1 numeric
@attribute SpMin1_Bh.i. numeric
@attribute SssCH2 numeric
@attribute GATS3i numeric
@attribute GATS3v numeric
@attribute SpMax2_Bh.e. numeric
@attribute MATS3i numeric
@attribute MATS4i numeric
@attribute CATS2D_01_LL numeric
@attribute SpMin2_Bh.p. numeric
@attribute CATS2D_02_LL numeric
@attribute CATS2D_04_AL numeric
@attribute SpMin1_Bh.p. numeric
@attribute SpMax2_Bh.i. numeric
@attribute NssCH2 numeric
@attribute MATS4p numeric
@attribute NaaNH numeric
@attribute SaaNH numeric
@attribute SpMin1_Bh.m. numeric
@attribute MATS4v numeric
@attribute SpMin4_Bh.p. numeric
@attribute SpDiam_EA.ri. numeric
@attribute SpMax2_Bh.m. numeric
@attribute GATS3m numeric
@attribute MATS3v numeric
@attribute CATS2D_04_AA numeric
@attribute SM12_EA.ed. numeric
@attribute PW4 numeric
@attribute SM10_EA.ed. numeric
@attribute SM11_EA.ed. numeric
@attribute GATS3p numeric
@attribute pXC50 numeric

@data
{1 1,2 1,3 1,4 43.318,5 1,7 -0.183,8 11.771,9 2.398,10 1.934,11 1,12 1,13 1,14 6.1,15 1,16 1,17 1.177,18 2,19 25.596,20 1,21 18.685,22 0.667,23 6,24 0.911,25 2.004,26 -0.008,27 1.293,28 4.443,29 6.26,30 18.685,31 1.224,32 0.961,33 6,34 3.26,35 1.994,36 0.598,37 1.045,38 1.022,39 3.894,40 -0.125,41 -0.011,42 8,43 1.901,44 9,45 8,46 2.097,47 3.944,48 1,49 0.017,52 2.077,53 0.046,54 1.525,55 5.248,56 3.839,57 0.937,58 -0.091,59 1,60 29.503,61 0.207,62 24.645,63 27.046,64 1.109,65 7.004}
{0 CHEMBL1171987,5 2,6 1,7 0.108,14 5.6,17 0.921,18 2,19 12.794,21 49.683,22 0.588,23 15,24 1.059,25 2.009,26 0.07,27 1.15,30 49.683,31 1.095,32 1.071,33 18,34 2.774,35 1.986,36 0.93,37 1.064,38 1.149,39 3.875,40 -0.102,41 -0.091,42 15,43 1.972,44 20,45 1,46 2.076,47 3.912,48 1,49 -0.066,52 2.107,53 -0.051,54 1.346,55 4.901,56 3.811,57 1.139,58 -0.197,60 26.72,61 0.171,62 22.366,63 24.499,64 1.139,65 6.542}
{0 CHEMBL1171991,5 2,6 1,7 0.173,14 6.7,17 0.934,18 3,19 7.086,21 82.58,22 0.583,23 24,24 1.05,25 2.021,26 0.089,27 1.542,30 82.58,31 1.485,32 1.036,33 25,34 3.134,35 2.001,37 1.06,38 1.102,39 3.902,40 -0.037,41 0.019,42 17,43 1.989,44 23,45 1,46 2.084,47 3.935,49 -0.038,52 2.107,53 -0.061,54 1.704,55 5.109,56 3.85,57 1.055,58 -0.132,60 28.772,61 0.182,62 24.077,63 26.4,64 1.11,65 5.144}
{0 CHEMBL1172779,5 2,6 1,7 0.078,14 2.8,17 0.912,18 1,19 11.939,21 16.786,22 0.595,23 14,24 1.115,25 2.003,26 0.079,27 1.139,30 16.786,31 1.092,32 1.079,33 17,34 2.932,35 1.984,36 0.865,37 1.073,38 1.144,39 3.874,40 -0.114,41 -0.086,42 14,43 1.967,44 18,45 1,46 2.073,47 3.905,48 1,49 -0.082,52 2.099,53 -0.105,54 1.321,55 4.923,56 3.816,57 1.066,58 -0.2,60 26.946,61 0.165,62 22.592,63 24.719,64 1.136,65 5.854}
{0 CHEMBL1172842,5 2,6 1,7 0.041,14 2.1,17 0.915,18 1,19 4.713,21 16.786,22 0.583,23 32,24 1.041,25 2.094,26 0.056,27 1.563,30 16.786,31 1.512,32 1.044,33 35,34 2.963,35 2.078,37 0.994,38 1.048,39 3.968,40 -0.041,41 -0.06,42 23,43 2.034,44 33,45 1,46 2.144,47 3.993,49 -0.058,52 2.168,53 -0.054,54 1.718,55 5.112,56 3.92,57 1.047,58 -0.11,60 28.878,61 0.191,62 24.199,63 26.513,64 1.036,65 5.296}
{0 CHEMBL1172847,5 2,6 1,7 0.066,14 2.3,17 0.947,18 1,19 5.195,21 16.786,22 0.583,23 24,24 1.038,25 2.017,26 0.066,27 1.539,30 16.786,31 1.483,32 1.015,33 25,34 3.099,35 1.999,37 1.028,38 1.069,39 3.894,40 -0.045,41 -0.016,42 17,43 1.976,44 23,45 1,46 2.079,47 3.919,49 -0.018,52 2.103,53 -0.047,54 1.699,55 5.109,56 3.845,57 1.009,58 -0.121,60 28.772,61 0.182,62 24.077,63 26.4,64 1.071,65 4.426}
{0 CHEMBL1172882,5 2,6 1,7 0.031,14 2.9,17 0.934,18 1,19 11.457,21 16.786,22 0.588,23 15,24 1.069,25 2.006,26 0.054,27 1.141,30 16.786,31 1.089,32 1.076,33 18,34 2.722,35 1.985,36 0.906,37 1.05,38 1.132,39 3.872,40 -0.102,41 -0.091,42 15,43 1.966,44 20,45 1,46 2.073,47 3.906,48 1,49 -0.076,52 2.104,53 -0.057,54 1.314,55 4.897,56 3.809,57 1.124,58 -0.184,60 26.72,61 0.171,62 22.366,63 24.499,64 1.114,65 6.466}
{0 CHEMBL1173259,5 2,6 1,7 0.026,14 2.4,17 0.966,18 1,19 4.713,21 16.786,22 0.576,23 25,24 1,25 2.018,26 0.047,27 1.54,30 16.786,31 1.483,32 1.009,33 26,34 2.922,35 1.999,37 1.006,38 1.061,39 3.891,40 -0.036,41 -0.022,42 18,43 1.976,44 25,45 1,46 2.079,47 3.92,49 -0.016,52 2.107,53 -0.008,54 1.698,55 5.109,56 3.837,57 1.059,58 -0.109,60 28.739,61 0.188,62 24.03,63 26.362,64 1.05,65 5.509}
{0 CHEMBL1173260,5 2,6 1,7 0.02,8 14.96,14 2.9,17 0.843,18 1,19 11.523,21 16.786,22 0.595,23 14,24 1.117,25 2.004,26 0.054,27 1.138,30 31.746,31 1.089,32 1.078,33 17,34 2.998,35 1.983,36 0.84,37 1.002,38 1.131,39 3.876,40 -0.054,41 -0.065,42 14,43 1.967,44 18,45 1,46 2.073,47 3.909,48 1,49 -0.081,52 2.099,53 -0.095,54 1.318,55 4.916,56 3.82,57 1.04,58 -0.189,60 26.946,61 0.165,62 22.592,63 24.719,64 1.111,65 6.263}
{0 CHEMBL1173326,5 2,6 1,7 0.092,14 4.7,17 0.955,18 2,19 6.05,21 49.683,22 0.576,23 25,24 0.997,25 2.021,26 0.06,27 1.541,30 49.683,31 1.484,32 1.008,33 26,34 2.967,35 2.001,37 1.024,38 1.079,39 3.895,40 -0.035,41 -0.019,42 18,43 1.983,44 25,45 1,46 2.081,47 3.927,49 -0.007,52 2.11,53 -0.001,54 1.701,55 5.109,56 3.839,57 1.075,58 -0.118,60 28.739,61 0.188,62 24.03,63 26.362,64 1.072,65 5.137}
{0 CHEMBL1173327,5 2,6 1,7 0.199,14 7.9,17 0.899,18 3,19 13.83,21 82.58,22 0.595,23 14,24 1.12,25 2.009,26 0.106,27 1.165,30 82.58,31 1.109,32 1.1,33 17,34 2.969,35 1.987,36 0.909,37 1.098,38 1.172,39 3.881,40 -0.106,41 -0.051,42 14,43 1.978,44 18,45 1,46 2.079,47 3.919,48 1,49 -0.109,52 2.105,53 -0.128,54 1.366,55 4.937,56 3.819,57 1.112,58 -0.215,60 26.946,61 0.165,62 22.592,63 24.719,64 1.179,65 6.172}
{0 CHEMBL1173335,5 2,6 1,7 0.018,8 14.96,14 2.4,17 0.881,18 1,19 4.779,21 16.786,22 0.583,23 24,24 1.035,25 2.017,26 0.047,27 1.539,30 31.746,31 1.483,32 1.011,33 25,34 3.152,35 1.999,37 0.988,38 1.053,39 3.896,40 -0.004,41 -0.006,42 17,43 1.977,44 23,45 1,46 2.079,47 3.923,49 -0.019,52 2.103,53 -0.042,54 1.699,55 5.109,56 3.851,57 0.983,58 -0.113,60 28.772,61 0.182,62 24.077,63 26.4,64 1.049,65 5.699}
{0 CHEMBL1208801,1 1,2 1,3 1,4 54.49,5 1,7 -0.28,8 14.528,9 3.932,10 1.846,11 1,12 1,13 1,14 6.8,15 4,17 1.511,18 3,19 26.665,20 1,21 20.203,22 0.667,23 3,24 1.054,25 1.967,27 1.366,28 5.778,29 7.576,30 20.203,31 1.32,32 1.163,33 6,34 3.56,35 1.959,36 3.286,37 1.062,38 1,39 3.91,40 0.03,41 -0.087,42 8,43 1.944,44 9,45 12,46 2.088,47 3.943,48 4,49 -0.086,52 2.031,53 -0.101,54 1.542,55 5.314,56 3.994,57 1.141,58 -0.022,59 1,60 31.932,61 0.18,62 26.636,63 29.272,64 1.139,65 6.611}
{0 CHEMBL1209476,1 1,2 1,3 1,4 51.87,5 1,7 -0.255,8 29.488,9 2.398,10 1.76,11 2,12 1,13 1,14 7,15 4,17 1.383,18 3,19 24.239,20 1,21 20.203,22 0.652,24 0.862,25 1.962,26 -0.02,27 1.354,28 4.595,29 6.605,30 35.163,31 1.325,32 0.871,33 2,34 3.5,35 1.954,36 1.058,37 1.151,38 1.2,39 3.899,40 -0.115,41 0.018,42 7,43 1.967,44 7,45 10,46 2.092,47 3.93,48 3,49 0.123,52 2.03,53 0.102,54 1.571,55 5.266,56 3.853,57 1.336,58 -0.189,59 1,60 31.72,61 0.18,62 26.452,63 29.076,64 1.36,65 7.583}
{0 CHEMBL1209553,1 1,2 1,3 1,4 51.87,5 1,7 -0.326,8 14.528,9 2.398,10 1.799,11 2,12 1,13 1,14 7,15 4,17 1.588,18 3,19 24.218,20 1,21 20.203,22 0.652,23 1,24 0.855,25 1.962,26 -0.021,27 1.354,28 4.595,29 6.605,30 20.203,31 1.325,32 0.869,33 4,34 3.5,35 1.955,36 1.266,37 1.244,38 1.182,39 3.894,40 -0.146,41 0.035,42 7,43 1.953,44 9,45 10,46 2.09,47 3.921,48 3,49 0.116,52 2.026,53 0.094,54 1.57,55 5.266,56 3.99,57 1.22,58 -0.191,59 1,60 31.72,61 0.18,62 26.452,63 29.076,64 1.329,65 7.299}
{0 CHEMBL1209554,1 1,2 1,3 1,4 48.152,5 1,7 -0.325,8 14.528,9 2.398,10 1.816,11 2,12 1,13 1,14 7,15 4,17 1.589,18 3,19 23.577,20 1,21 20.203,22 0.648,24 0.845,25 1.964,26 -0.019,27 1.354,28 4.595,29 6.605,30 20.203,31 1.325,32 0.875,33 3,34 3.32,35 1.955,36 1.381,37 1.243,38 1.191,39 3.888,40 -0.145,41 0.033,42 9,43 1.966,44 9,45 10,46 2.092,47 3.922,48 3,49 0.124,52 2.046,53 0.103,54 1.571,55 5.266,56 3.827,57 1.344,58 -0.177,59 1,60 31.72,61 0.186,62 26.451,63 29.075,64 1.365,65 6.987}
{0 CHEMBL1209555,1 1,2 1,3 1,4 67.368,5 1,7 -0.209,8 14.528,9 2.398,10 1.687,11 2,12 1,13 1,14 6.4,15 4,17 1.236,18 3,19 28.959,20 1,21 20.203,22 0.667,24 0.911,25 1.962,26 -0.04,27 1.354,28 4.595,29 6.605,30 65.084,31 1.325,32 0.928,33 2,34 3.691,35 1.955,36 0.673,37 0.834,38 1.238,39 3.905,40 -0.069,41 -0.087,42 7,43 1.973,44 7,45 11,46 2.092,47 3.93,48 3,49 0.067,52 2.031,53 0.107,54 1.585,55 5.266,56 3.863,57 1.216,58 -0.181,59 1,60 31.742,61 0.172,62 26.491,63 29.104,64 1.357,65 6.264}
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{0 CHEMBL205881,5 2,6 1,7 -0.024,14 3.4,17 0.978,18 1,19 2.941,21 16.786,22 0.594,23 12,24 1.187,25 2.022,26 0.036,27 1.107,30 16.786,31 1.052,32 1.194,33 17,34 2.857,35 1.998,36 2.25,37 1.03,38 1.052,39 3.818,40 -0.095,41 -0.219,42 14,43 1.917,44 18,45 2,46 2.092,47 3.856,48 2,49 -0.226,52 2.129,53 -0.22,54 1.254,55 4.989,56 3.756,57 1.019,58 -0.096,60 27.322,61 0.186,62 22.873,63 25.062,64 1.058,65 5.762}
{0 CHEMBL206070,5 2,6 1,7 -0.021,14 3.1,17 1.008,18 1,19 3.981,21 16.786,22 0.588,23 16,24 1.112,25 2.033,26 0.037,27 1.252,30 16.786,31 1.194,32 1.118,33 20,34 3.014,35 2.009,36 1.1,37 1.037,38 1.054,39 3.82,40 -0.087,41 -0.144,42 15,43 1.919,44 20,45 2,46 2.101,47 3.859,48 1,49 -0.143,52 2.14,53 -0.137,54 1.411,55 5.096,56 3.758,57 1.021,58 -0.091,60 28.073,61 0.193,62 23.483,63 25.742,64 1.061,65 5.889}
{0 CHEMBL206125,5 2,6 1,7 -0.063,14 4,17 1.011,18 1,21 16.786,22 0.571,23 7,24 1.027,25 1.942,26 0.009,27 0.886,30 16.786,31 0.821,32 1.011,33 10,34 2.096,35 1.915,37 1.095,38 1.111,39 3.819,40 -0.163,41 -0.002,42 11,43 1.92,44 12,45 1,46 2.022,47 3.858,49 -0.027,52 2.056,53 -0.037,54 1.062,55 4.59,56 3.751,57 1.075,58 -0.158,60 24.057,61 0.155,62 20.177,63 22.054,64 1.119,65 6.541}
{0 CHEMBL206283,5 2,6 1,7 -0.021,14 3.1,17 1.008,18 1,19 5.021,21 16.786,22 0.588,23 16,24 1.255,25 2.035,26 0.037,27 1.272,30 16.786,31 1.196,32 1.262,33 21,34 2.901,35 2.012,36 2.256,37 1.006,38 1.016,39 3.818,40 -0.051,41 -0.275,42 15,43 1.917,44 20,45 2,46 2.101,47 3.856,48 2,49 -0.298,52 2.138,53 -0.296,54 1.474,55 5.167,56 3.756,57 0.986,58 -0.055,60 28.738,61 0.198,62 24.01,63 26.34,64 1.023,65 5.897}
{0 CHEMBL206300,4 30.663,5 2,6 1,7 -0.083,9 2.398,14 3.3,17 1.065,18 1,19 14.945,20 1,21 16.786,22 0.618,23 8,24 1.174,25 1.882,26 0.012,27 1.209,28 4.727,29 6.843,30 16.786,31 1.146,32 1.182,33 12,34 3.2,35 1.865,36 0.977,37 1.106,38 1.129,39 3.809,40 -0.151,41 -0.206,42 11,43 1.959,44 15,45 4,46 1.974,47 3.845,48 1,49 -0.211,52 1.974,53 -0.2,54 1.5,55 5.068,56 3.751,57 1.095,58 -0.197,60 27.691,61 0.186,62 23.164,63 25.392,64 1.128,65 5.245}
{0 CHEMBL206351,5 2,6 1,7 -0.077,14 3,17 1.089,18 1,19 8.9,21 16.786,22 0.611,23 10,24 1.239,25 2.019,26 0.014,27 1.17,30 16.786,31 1.095,32 1.247,33 15,34 3.188,35 1.998,36 2.124,37 1.05,38 1.063,39 3.824,40 -0.081,41 -0.257,42 12,43 1.921,44 16,45 4,46 2.093,47 3.859,48 2,49 -0.271,52 2.121,53 -0.265,54 1.446,55 5.006,56 3.766,57 1.028,58 -0.104,60 27.435,61 0.183,62 22.98,63 25.169,64 1.066,65 6.238}
{0 CHEMBL206550,5 2,6 1,7 -0.021,14 3.1,17 1.008,18 1,19 3.981,21 16.786,22 0.588,23 15,24 1.112,25 2.032,26 0.037,27 1.145,30 16.786,31 1.09,32 1.118,33 20,34 3.014,35 2.008,36 1.122,37 1.037,38 1.054,39 3.818,40 -0.087,41 -0.144,42 15,43 1.917,44 20,45 2,46 2.1,47 3.856,48 1,49 -0.143,52 2.139,53 -0.137,54 1.296,55 5.099,56 3.756,57 1.021,58 -0.091,60 28.103,61 0.193,62 23.503,63 25.769,64 1.061,65 6.298}
{0 CHEMBL207751,1 1,2 1,3 1,4 39.722,5 1,7 -0.252,8 11.771,9 2.398,10 2.077,12 1,13 1,14 6.5,15 1,16 1,17 1.349,18 2,19 19.726,20 1,21 18.685,22 0.662,23 2,24 1.256,25 2,26 -0.026,27 1.25,28 4.443,29 6.293,30 18.685,31 1.176,32 1.28,33 8,34 3.468,35 1.977,36 2.09,37 0.995,38 1.066,39 3.838,40 0.012,41 -0.262,42 7,43 1.784,44 10,45 6,46 2.086,47 3.886,48 2,49 -0.284,52 2.104,53 -0.271,54 1.518,55 4.965,56 3.787,57 1.08,58 -0.105,60 27.439,61 0.185,62 22.983,63 25.173,64 1.047,65 6.117}
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{0 CHEMBL211207,1 1,2 1,3 1,4 34.639,5 1,7 -0.299,8 11.771,9 2.398,10 2.045,11 1,12 1,13 1,14 9.1,15 1,16 1,17 1.347,18 2,19 14.233,20 1,21 64.639,22 0.635,23 1,24 0.945,25 1.915,26 -0.042,27 0.916,28 4.443,29 6.26,30 18.685,31 0.87,32 0.909,33 4,34 3.112,35 1.889,36 0.882,37 1.175,38 1.284,39 3.796,40 -0.274,41 0.046,42 4,43 1.711,44 6,45 3,46 2.001,47 3.838,48 1,49 0.038,52 2.008,53 0.069,54 1.071,55 4.592,56 3.901,57 1.048,58 -0.336,60 24.72,61 0.157,62 20.705,63 22.637,64 1.212,65 6.678}
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{0 CHEMBL2163639,1 1,2 1,3 1,4 87.979,5 1,7 -0.215,8 11.771,9 4.111,10 2.257,11 1,12 1,13 1,14 7.3,15 2,16 1,17 1.367,18 3,19 29.939,20 2,21 21.809,22 0.693,23 12,24 0.983,25 1.976,26 0.017,27 1.315,28 6.075,29 7.987,30 21.809,31 1.252,32 0.949,33 11,34 3.445,35 1.953,36 6.036,37 1.012,38 0.964,39 3.943,40 -0.007,41 0.112,42 10,43 1.859,44 8,45 8,46 2.064,47 3.994,48 6,49 0.041,52 2.068,53 -0.014,54 1.527,55 5.227,56 3.875,57 0.95,58 0.015,60 29.972,61 0.206,62 25.104,63 27.518,64 0.983,65 8.741}
{0 CHEMBL2163640,1 1,2 1,3 1,4 93.437,5 1,7 -0.205,8 11.771,9 3.045,10 2.277,11 1,12 1,13 1,14 6.8,15 2,16 1,17 1.374,18 3,19 29.939,20 2,21 21.809,22 0.685,23 13,24 0.944,25 2.012,26 0.018,27 1.466,28 5.283,29 7.322,30 21.809,31 1.402,32 0.921,33 11,34 3.371,35 1.983,36 7.38,37 1.027,38 0.988,39 3.936,40 -0.025,41 0.109,42 11,43 1.986,44 10,45 9,46 2.113,47 3.989,48 7,49 0.07,52 2.147,53 0.031,54 1.68,55 5.221,56 3.868,57 0.961,58 -0.001,60 29.953,61 0.205,62 25.088,63 27.501,64 1.007,65 8.469}
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{0 CHEMBL2163642,1 1,2 1,3 1,4 107.211,5 1,7 -0.15,8 26.731,9 3.045,10 1.938,11 1,12 1,13 1,14 6.8,15 2,16 1,17 1.119,18 3,19 28.472,20 2,21 21.809,22 0.673,23 12,24 0.967,25 2.005,26 0.007,27 1.487,28 5.283,29 7.322,30 36.769,31 1.427,32 0.939,33 12,34 3.52,35 1.983,36 2.903,37 1.03,38 1.029,39 3.943,40 -0.085,41 0.087,42 11,43 1.967,44 12,45 10,46 2.091,47 3.987,48 4,49 0.038,52 2.091,53 -0.015,54 1.689,55 5.226,56 3.893,57 0.97,58 -0.067,60 30.095,61 0.213,62 25.213,63 27.634,64 1.052,65 7.398}
{0 CHEMBL2163643,1 1,2 1,3 1,4 108.425,5 1,7 -0.15,8 26.731,9 3.045,10 2.004,11 1,12 1,13 1,14 6.8,15 2,16 1,17 1.119,18 3,19 30.739,20 2,21 21.809,22 0.673,23 13,24 0.965,25 2.006,26 0.007,27 1.485,28 5.283,29 7.322,30 36.769,31 1.426,32 0.937,33 13,34 3.52,35 1.983,36 2.971,37 0.993,38 1.05,39 3.942,40 -0.046,41 0.028,42 11,43 1.967,44 12,45 9,46 2.091,47 3.986,48 4,49 0.034,52 2.093,53 0.004,54 1.689,55 5.22,56 3.891,57 1.02,58 -0.088,60 29.959,61 0.209,62 25.094,63 27.506,64 1.048,65 7.538}
{0 CHEMBL2163644,1 1,2 1,3 1,4 109.887,5 1,7 -0.15,8 26.731,9 3.045,10 2.044,11 1,12 1,13 1,14 6.8,15 2,16 1,17 1.119,18 3,19 29.752,20 2,21 21.809,22 0.673,23 14,24 0.984,25 2.006,26 0.007,27 1.484,28 5.283,29 7.322,30 36.769,31 1.425,32 0.933,33 13,34 3.52,35 1.983,36 3.02,37 0.993,38 1.05,39 3.942,40 -0.046,41 0.064,42 11,43 1.967,44 12,45 10,46 2.091,47 3.986,48 4,49 0.038,52 2.093,53 -0.015,54 1.689,55 5.22,56 3.89,57 1.02,58 -0.088,60 29.951,61 0.205,62 25.087,63 27.499,64 1.048,65 7.569}
{0 CHEMBL2163645,1 1,2 1,3 1,4 114.447,5 1,7 -0.223,8 11.771,9 3.045,10 2.129,11 1,12 1,13 1,14 6.3,15 2,16 1,17 1.332,18 3,19 35.048,20 2,21 21.809,22 0.676,23 13,24 1.009,25 2.006,26 -0.005,27 1.488,28 5.283,29 7.322,30 21.809,31 1.43,32 0.995,33 13,34 3.506,35 1.984,36 3.154,37 1.074,38 1.045,39 3.943,40 -0.059,41 0.024,42 11,43 1.97,44 12,45 10,46 2.091,47 3.985,48 4,49 -0.008,52 2.094,53 -0.039,54 1.696,55 5.22,56 3.89,57 1.018,58 -0.08,60 29.961,61 0.209,62 25.098,63 27.509,64 1.058,65 6.959}
{0 CHEMBL2163646,1 1,2 1,3 1,4 117.261,5 1,7 -0.223,8 11.771,9 3.045,10 2.136,11 1,12 1,13 1,14 6.3,15 2,16 1,17 1.332,18 3,19 33.741,20 2,21 21.809,22 0.676,23 14,24 1.029,25 2.006,26 -0.005,27 1.489,28 5.283,29 7.322,30 21.809,31 1.432,32 0.999,33 13,34 3.506,35 1.984,36 3.17,37 1.074,38 1.045,39 3.942,40 -0.059,41 0.024,42 11,43 1.97,44 12,45 11,46 2.091,47 3.985,48 4,49 -0.011,52 2.094,53 -0.06,54 1.698,55 5.22,56 3.889,57 1.018,58 -0.08,60 29.952,61 0.205,62 25.089,63 27.5,64 1.058,65 7.398}
{0 CHEMBL2163647,1 1,2 1,3 1,4 114.447,5 1,7 -0.18,8 11.771,9 3.045,10 2.075,11 1,12 1,13 1,14 8.9,15 2,16 1,17 1.228,18 4,19 32.564,20 2,21 52.868,22 0.667,23 14,24 0.96,25 2.011,26 0.004,27 1.495,28 5.283,29 7.322,30 52.868,31 1.436,32 0.933,33 14,34 3.596,35 1.988,36 3.053,37 1.051,38 1.057,39 3.947,40 -0.086,41 0.067,42 13,43 1.972,44 14,45 12,46 2.092,47 3.989,48 4,49 0.046,52 2.097,53 0.006,54 1.693,55 5.221,56 3.896,57 1.009,58 -0.094,60 29.961,61 0.209,62 25.098,63 27.509,64 1.073,65 6.842}
{0 CHEMBL2163648,1 1,2 1,3 1,4 117.261,5 1,7 -0.18,8 11.771,9 3.045,10 2.094,11 1,12 1,13 1,14 8.9,15 2,16 1,17 1.228,18 4,19 31.434,20 2,21 52.868,22 0.667,23 14,24 0.996,25 2.011,26 0.004,27 1.498,28 5.283,29 7.322,30 52.868,31 1.441,32 0.968,33 14,34 3.596,35 1.988,36 3.085,37 1.051,38 1.057,39 3.946,40 -0.086,41 0.04,42 13,43 1.972,44 14,45 12,46 2.092,47 3.989,48 4,49 0.011,52 2.097,53 -0.031,54 1.695,55 5.22,56 3.895,57 1.009,58 -0.094,60 29.952,61 0.205,62 25.089,63 27.5,64 1.073,65 7.155}
{0 CHEMBL2163649,1 1,2 1,3 1,4 102.712,5 1,7 -0.192,8 11.771,9 3.045,10 2.157,11 1,12 1,13 1,14 6.8,15 2,16 1,17 1.271,18 3,19 29.09,20 2,21 21.809,22 0.67,23 14,24 0.959,25 2.008,26 0.009,27 1.487,28 5.283,29 7.322,30 21.809,31 1.427,32 0.939,33 14,34 3.32,35 1.984,36 3.243,37 1.054,38 1.038,39 3.938,40 -0.067,41 0.059,42 13,43 1.966,44 14,45 10,46 2.09,47 3.984,48 4,49 0.035,52 2.1,53 0.001,54 1.688,55 5.219,56 3.882,57 1.013,58 -0.076,60 29.95,61 0.212,62 25.085,63 27.497,64 1.051,65 7.301}
{0 CHEMBL2163650,1 1,2 1,3 1,4 155.5,5 1,7 -0.252,8 28.991,9 3.434,10 2.063,11 1,12 1,13 2,14 7.3,15 2,16 2,17 1.35,18 3,19 29.09,20 3,21 21.809,22 0.698,23 9,24 0.982,25 1.979,26 -0.009,27 1.426,28 5.638,29 7.627,30 21.809,31 1.384,32 0.999,33 8,34 3.649,35 1.957,36 3.157,37 1.005,38 1.03,39 3.938,40 -0.013,41 -0.001,42 8,43 1.873,44 7,45 10,46 2.069,47 3.98,48 4,49 -0.02,52 2.068,53 -0.024,54 1.587,55 5.22,56 3.887,57 1.036,58 -0.07,60 29.95,61 0.215,62 25.085,63 27.498,64 1.015,65 7.699}
{0 CHEMBL2163651,1 1,2 1,3 1,4 155.5,5 1,7 -0.175,8 24.901,9 3.434,10 2.168,11 1,12 1,13 2,14 7.3,15 2,16 2,17 1.216,18 3,19 29.09,20 3,21 21.809,22 0.677,23 11,24 0.924,25 1.98,26 0.016,27 1.435,28 5.638,29 7.627,30 21.809,31 1.4,32 0.832,33 9,34 3.649,35 1.958,36 3.277,37 1.075,38 1.055,39 3.928,40 -0.1,41 0.081,42 8,43 1.861,44 9,45 8,46 2.065,47 3.974,48 4,49 0.091,52 2.066,53 0.017,54 1.552,55 5.211,56 4.007,57 1.054,58 -0.103,60 29.95,61 0.215,62 25.085,63 27.498,64 1.086,65 7.886}
{0 CHEMBL2163652,1 2,2 2,3 2,4 164.996,5 2,7 -0.372,8 23.542,9 3.434,10 4.202,11 1,12 2,13 2,14 11.4,15 4,16 2,17 1.539,18 5,19 34.54,20 3,21 40.494,22 0.72,23 8,24 1.116,25 1.989,26 -0.033,27 1.349,28 5.638,29 7.644,30 40.494,31 1.289,32 1.107,33 9,34 3.56,35 1.964,36 3.14,37 1.041,38 0.994,39 3.952,40 0.008,41 -0.011,42 7,43 1.917,44 8,45 12,46 2.092,47 4.005,48 4,49 -0.109,52 2.077,53 -0.155,54 1.544,55 5.486,56 3.902,57 1.028,58 -0.041,59 2,60 32.87,61 0.216,62 27.425,63 30.142,64 0.997,65 6.359}
{0 CHEMBL2165313,5 2,6 1,7 0.013,14 6.7,17 1.065,18 2,19 12.349,21 34.796,22 0.639,23 6,24 1.099,25 1.996,26 0.072,27 1.024,30 34.796,31 0.968,32 1.102,33 8,34 3.657,35 1.975,36 1.193,37 1.057,38 1.038,39 3.798,40 -0.072,41 -0.075,42 7,43 1.913,44 8,45 3,46 2.092,47 3.841,48 2,49 -0.13,52 2.082,53 -0.129,54 1.284,55 5.065,56 3.733,57 1.037,58 -0.098,60 28.145,61 0.188,62 23.546,63 25.809,64 1.046,65 4.923}
{0 CHEMBL2165314,5 2,6 1,7 -0.094,14 6.1,17 1.192,18 2,19 15.837,21 34.796,22 0.645,23 6,24 1.111,25 1.998,26 0.016,27 1.163,30 34.796,31 1.09,32 1.122,33 8,34 3.555,35 1.977,36 1.296,37 1.058,38 1.009,39 3.798,40 -0.046,41 -0.078,42 7,43 1.913,44 8,45 5,46 2.094,47 3.841,48 2,49 -0.143,52 2.083,53 -0.151,54 1.447,55 5.073,56 3.733,57 1.012,58 -0.068,60 28.342,61 0.194,62 23.704,63 25.99,64 1.027,65 5.543}
{0 CHEMBL2165315,5 2,6 1,7 -0.224,14 5.6,15 1,17 1.34,18 2,19 16.153,21 19.91,22 0.65,23 6,24 1.199,25 2.002,26 -0.023,27 1.244,30 19.91,31 1.154,32 1.184,33 8,34 3.427,35 1.981,36 1.331,37 1.084,38 0.998,39 3.807,40 -0.045,41 -0.115,42 7,43 1.921,44 8,45 6,46 2.1,47 3.85,48 2,49 -0.196,52 2.087,53 -0.249,54 1.505,55 5.117,56 3.744,57 0.962,58 -0.046,59 1,60 28.853,61 0.195,62 24.158,63 26.472,64 1.047,65 5.959}
{0 CHEMBL2165316,5 2,6 1,7 -0.09,11 1,14 5.6,17 1.21,18 2,19 17,21 34.796,22 0.638,23 8,24 1.084,25 1.998,26 0.016,27 1.388,30 34.796,31 1.325,32 1.103,33 8,34 3.558,35 1.978,36 1.883,37 0.937,38 0.891,39 3.798,40 0.06,41 -0.053,42 7,43 1.913,44 8,45 5,46 2.095,47 3.841,48 3,49 -0.113,52 2.084,53 -0.123,54 1.565,55 5.073,56 3.733,57 0.997,58 0.058,60 28.36,61 0.194,62 23.719,63 26.006,64 0.887,65 5.427}
{0 CHEMBL2165317,5 2,6 1,7 -0.212,11 1,14 5.1,15 1,17 1.348,18 2,19 17.315,21 19.91,22 0.643,23 8,24 1.174,25 2.002,26 -0.02,27 1.393,30 19.91,31 1.329,32 1.166,33 8,34 3.426,35 1.982,36 1.922,37 0.968,38 0.892,39 3.807,40 0.054,41 -0.09,42 7,43 1.921,44 8,45 6,46 2.101,47 3.85,48 3,49 -0.165,52 2.088,53 -0.216,54 1.576,55 5.118,56 3.744,57 0.956,58 0.066,59 1,60 28.864,61 0.194,62 24.167,63 26.482,64 0.916,65 6.102}
{0 CHEMBL2165318,4 52.724,5 2,6 1,7 -0.049,9 2.398,14 4.7,17 1.18,18 2,19 19.326,20 1,21 34.796,22 0.641,23 10,24 0.835,25 1.999,26 0.037,27 1.571,28 4.443,29 6.26,30 34.796,31 1.507,32 0.826,33 8,34 3.435,35 1.979,36 5.995,37 1,38 0.971,39 3.838,40 -0.032,41 0.147,42 10,43 1.913,44 11,45 5,46 2.095,47 3.891,48 6,49 0.151,52 2.083,53 0.133,54 1.751,55 5.076,56 3.734,57 1.029,58 -0.009,60 28.408,61 0.188,62 23.769,63 26.053,64 0.984,65 5.968}
{0 CHEMBL2165319,4 55.555,5 2,6 1,7 -0.154,9 2.398,14 4.3,15 1,17 1.299,18 2,19 19.641,20 1,21 19.91,22 0.646,23 10,24 0.934,25 2.003,26 0.007,27 1.573,28 4.443,29 6.26,30 19.91,31 1.507,32 0.906,33 8,34 3.317,35 1.983,36 6.039,37 1.022,38 0.968,39 3.839,40 -0.035,41 0.094,42 10,43 1.921,44 11,45 6,46 2.101,47 3.892,48 6,49 0.077,52 2.088,53 0.027,54 1.751,55 5.12,56 3.744,57 1,58 -0.001,59 1,60 28.893,61 0.188,62 24.2,63 26.511,64 1,65 5.933}
{0 CHEMBL2165320,5 2,6 1,7 -0.041,11 1,14 4.7,17 1.081,18 2,19 20.498,21 34.796,22 0.63,23 8,24 1.026,25 2,26 0.031,27 1.454,30 34.796,31 1.419,32 1.04,33 11,34 3.331,35 1.98,36 1.734,37 1.091,38 1.055,39 3.893,40 -0.108,41 -0.035,42 13,43 1.983,44 14,45 7,46 2.097,47 3.924,48 3,49 -0.065,52 2.086,53 -0.062,54 1.635,55 5.074,56 3.82,57 1.045,58 -0.111,60 28.369,61 0.182,62 23.735,63 26.018,64 1.085,65 7.357}
{0 CHEMBL2165321,5 2,6 1,7 -0.145,11 1,14 4.3,15 1,17 1.201,18 2,19 20.814,21 19.91,22 0.635,23 8,24 1.1,25 2.005,26 0.001,27 1.463,30 19.91,31 1.428,32 1.093,33 11,34 3.282,35 1.984,36 1.773,37 1.108,38 1.041,39 3.894,40 -0.111,41 -0.076,42 13,43 1.984,44 14,45 8,46 2.103,47 3.924,48 3,49 -0.121,52 2.09,53 -0.154,54 1.646,55 5.118,56 3.82,57 1.004,58 -0.097,59 1,60 28.87,61 0.183,62 24.178,63 26.489,64 1.094,65 6.857}
{0 CHEMBL2165322,5 2,6 1,7 -0.028,14 6.9,17 1.052,18 2,19 7.914,21 80.75,22 0.625,23 9,24 1.014,25 1.999,26 0.035,27 1.017,30 34.796,31 0.972,32 0.951,33 9,34 3.565,35 1.979,36 1.337,37 1.04,38 0.996,39 3.798,40 -0.074,41 0.016,42 8,43 1.911,44 9,45 3,46 2.081,47 3.84,48 2,49 0.051,52 2.071,53 -0.03,54 1.267,55 5.008,56 3.941,57 0.848,58 -0.076,60 28.148,61 0.188,62 23.548,63 25.811,64 0.951,65 5.847}
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{0 CHEMBL2331705,3 1,4 46.63,5 2,6 1,7 -0.061,9 2.398,10 1.86,12 1,14 10.8,15 2,17 0.937,18 4,19 9.84,20 1,21 52.011,22 0.67,23 11,24 1.039,25 2.018,26 -0.009,27 1.43,28 4.727,29 6.823,30 96.891,31 1.357,32 1.001,33 9,34 3.783,35 1.997,36 1.301,37 0.821,38 0.901,39 3.905,40 -0.038,41 -0.137,42 8,43 1.948,44 9,45 6,46 2.104,47 3.946,48 2,49 -0.051,52 2.084,53 -0.098,54 1.601,55 5.176,56 3.881,57 0.817,58 0.023,60 30.767,61 0.204,62 25.78,63 28.258,64 0.889,65 4.523}
{0 CHEMBL2331706,3 1,4 41.832,5 2,6 1,7 -0.049,9 2.398,10 2.171,12 1,14 10,15 2,17 1.082,18 4,19 5.948,20 1,21 52.011,22 0.656,23 16,24 1.101,25 2.087,26 0.015,27 1.433,28 4.727,29 6.823,30 52.011,31 1.358,32 1.076,33 16,34 3.326,35 2.068,36 1.935,37 0.949,38 0.899,39 4.012,40 0.072,41 -0.046,42 14,43 2.04,44 17,45 10,46 2.155,47 4.052,48 2,49 -0.128,52 2.159,53 -0.167,54 1.657,55 5.159,56 3.975,57 0.971,58 0.015,60 29.745,61 0.215,62 24.923,63 27.311,64 0.885,65 6.39}
{0 CHEMBL2331707,1 1,2 1,3 1,4 34.639,5 2,6 1,7 -0.319,8 20.463,9 2.398,10 1.898,11 1,12 1,13 1,14 14.3,15 1,16 1,17 1.259,18 3,19 14.22,20 1,21 35.47,22 0.692,24 0.825,25 1.859,26 -0.087,27 0.902,28 4.443,29 6.26,30 50.43,31 0.844,32 0.704,34 3.273,35 1.821,36 0.674,37 1.156,38 1.377,39 3.78,40 -0.263,41 0.13,42 2,43 1.717,44 1,45 2,46 2.006,47 3.832,48 1,49 0.24,52 1.969,53 0.213,54 1.111,55 4.531,56 3.733,57 1.146,58 -0.406,59 1,60 24.72,61 0.157,62 20.705,63 22.637,64 1.388,65 7.143}
{0 CHEMBL2333326,1 1,2 1,3 1,4 45.466,5 1,7 -0.185,8 11.771,9 2.398,10 1.9,11 1,12 1,13 1,14 6.1,15 1,16 1,17 1.179,18 2,19 25.172,20 1,21 18.685,22 0.67,23 5,24 0.873,25 2.001,26 -0.013,27 1.292,28 4.443,29 6.26,30 18.685,31 1.224,32 0.901,33 7,34 3.528,35 1.994,36 0.538,37 1.049,38 1.013,39 3.894,40 -0.132,41 0.003,42 7,43 1.898,44 8,45 7,46 2.091,47 3.944,48 1,49 0.079,52 2.061,53 0.089,54 1.525,55 5.258,56 3.84,57 0.862,58 -0.097,59 1,60 29.759,61 0.205,62 24.861,63 27.283,64 1.11,65 9.301}
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{0 CHEMBL607567,1 1,2 1,3 1,4 59.364,5 1,7 -0.149,8 2.757,9 2.398,10 2.117,11 1,12 1,14 8.3,15 1,17 1.158,18 3,19 17.372,20 1,21 49.744,22 0.619,23 2,24 1.017,25 1.958,26 -0.005,27 1.323,28 4.595,29 6.581,30 49.744,31 1.262,32 1.014,33 8,34 3.202,35 1.931,36 0.745,37 1.257,38 1.224,39 3.9,40 -0.314,41 -0.073,42 13,43 1.981,44 14,45 9,46 2.048,47 3.927,48 1,49 -0.044,52 2.064,53 -0.039,54 1.527,55 4.931,56 3.843,57 1.092,58 -0.278,60 27.965,61 0.174,62 23.355,63 25.629,64 1.271,65 6.888}
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{0 CHEMBL610794,1 1,2 1,3 1,4 45.135,5 1,7 -0.205,8 2.757,9 2.398,10 2.13,11 2,12 1,14 6.3,15 1,17 1.398,18 2,19 14.303,20 1,21 18.685,22 0.625,23 1,24 0.963,25 1.922,26 -0.008,27 1.259,28 4.595,29 6.555,30 18.685,31 1.195,32 0.93,33 3,34 3.273,35 1.89,36 2.752,37 1.14,38 1.102,39 3.825,40 -0.148,42 7,43 1.87,44 6,45 4,46 2.024,47 3.866,48 4,49 0.002,52 2.05,53 -0.016,54 1.502,55 4.736,56 3.753,57 1.034,58 -0.111,60 26.67,61 0.171,62 22.269,63 24.436,64 1.113,65 6.741}
{0 CHEMBL611680,1 1,2 1,3 1,4 45.794,5 1,7 -0.254,8 2.757,9 2.398,10 1.758,11 1,12 1,14 12,15 1,17 1.285,18 3,19 16.922,20 1,21 49.744,22 0.641,24 1.071,25 1.934,26 -0.044,27 1.107,28 4.595,29 6.555,30 49.744,31 1.056,32 1.032,33 3,34 3.458,35 1.907,36 0.583,37 1.204,38 1.286,39 3.838,40 -0.264,41 -0.029,42 6,43 1.782,44 6,45 5,46 2.025,47 3.875,48 1,49 -0.048,52 2.039,53 -0.041,54 1.31,55 4.755,56 3.792,57 1.058,58 -0.332,59 1,60 26.655,61 0.174,62 22.283,63 24.434,64 1.304,65 6.321}
{0 CHEMBL62811,5 2,6 1,7 -0.033,14 6.9,17 1.087,18 2,19 9.481,21 34.796,22 0.632,23 8,24 1.115,25 2.002,26 0.042,27 1.025,30 34.796,31 0.966,32 1.082,33 10,34 3.297,35 1.977,36 1.388,37 1.026,38 1.038,39 3.798,40 -0.053,41 -0.051,42 9,43 1.913,44 10,45 4,46 2.092,47 3.841,48 2,49 -0.111,52 2.096,53 -0.141,54 1.282,55 4.984,56 3.732,57 1.069,58 -0.096,60 27.405,61 0.182,62 22.948,63 25.138,64 1.021,65 5.171}
{0 CHEMBL681,1 1,2 1,3 1,4 52.335,5 1,7 -0.297,8 2.757,9 2.398,10 1.827,11 1,12 1,14 5.9,15 2,17 1.477,18 2,19 20.383,20 1,21 18.685,22 0.639,23 2,24 1.122,25 1.934,26 -0.057,27 1.337,28 4.595,29 6.605,30 18.685,31 1.276,32 1.17,33 5,34 3.27,35 1.903,36 0.365,37 0.955,38 0.914,39 3.821,40 0.074,41 -0.173,42 6,43 1.826,44 7,45 5,46 2.036,47 3.857,48 1,49 -0.188,52 2.059,53 -0.173,54 1.549,55 4.988,56 3.76,57 0.896,58 0.055,59 2,60 28.658,61 0.19,62 23.931,63 26.262,64 0.924,65 9.301}
{0 CHEMBL70611,1 1,2 1,3 1,4 181.635,5 1,7 -0.075,8 11.771,9 3.045,10 2.011,11 3,12 1,13 1,14 5.7,15 2,16 1,17 1.209,18 3,19 17.238,20 2,21 51.582,22 0.647,23 3,24 1.112,25 1.921,26 0.023,27 1.533,28 5.283,29 7.273,30 51.582,31 1.493,32 1.176,33 12,34 3.764,35 1.896,36 3.636,37 1.023,38 1.126,39 3.894,40 -0.032,41 -0.128,42 8,43 1.963,44 13,45 4,46 2.008,47 3.934,48 5,49 -0.15,52 2.038,53 -0.125,54 1.722,55 5.335,56 3.99,57 1.194,58 -0.167,60 30.69,61 0.163,62 25.584,63 28.133,64 1.121,65 7.456}
{0 CHEMBL78322,1 1,2 1,3 1,4 45.466,5 1,7 -0.182,8 11.771,9 2.398,10 1.928,11 1,12 1,13 1,14 6.1,15 1,16 1,17 1.155,18 2,19 25.218,20 1,21 64.639,22 0.659,23 5,24 0.865,25 2.002,26 -0.013,27 1.292,28 4.443,29 6.26,30 18.685,31 1.224,32 0.869,33 7,34 3.528,35 1.995,36 0.576,37 1.049,38 1.004,39 3.894,40 -0.14,41 0.027,42 7,43 1.897,44 8,45 7,46 2.089,47 3.944,48 1,49 0.089,52 2.058,53 0.093,54 1.525,55 5.256,56 4.008,57 0.862,58 -0.095,59 1,60 29.759,61 0.205,62 24.861,63 27.283,64 1.072,65 8.174}
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