@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL1075145

@attribute molecule_id {CHEMBL1076549,CHEMBL1076555,CHEMBL1076559,CHEMBL1076570,CHEMBL1076585,CHEMBL1080392,CHEMBL1080890,CHEMBL1081115,CHEMBL1081116,CHEMBL1081262,CHEMBL1081276,CHEMBL1081463,CHEMBL1081480,CHEMBL1081482,CHEMBL1081626,CHEMBL1081627,CHEMBL1081994,CHEMBL1082029,CHEMBL1082173,CHEMBL1082174,CHEMBL1082175,CHEMBL1082184,CHEMBL1087626,CHEMBL1302170,CHEMBL1303508,CHEMBL1306199,CHEMBL1306258,CHEMBL1306425,CHEMBL1307594,CHEMBL1314351,CHEMBL1318338,CHEMBL1329974,CHEMBL1333429,CHEMBL1334062,CHEMBL1355382,CHEMBL1356663,CHEMBL1362311,CHEMBL1362595,CHEMBL1362734,CHEMBL1364907,CHEMBL1373154,CHEMBL1375922,CHEMBL1379971,CHEMBL1399109,CHEMBL1401333,CHEMBL1404929,CHEMBL1416392,CHEMBL1417692,CHEMBL1418273,CHEMBL1418796,CHEMBL1424118,CHEMBL1425538,CHEMBL1426692,CHEMBL1432810,CHEMBL1434053,CHEMBL1434737,CHEMBL1446122,CHEMBL1448902,CHEMBL1458321,CHEMBL1462375,CHEMBL1476178,CHEMBL1478990,CHEMBL1484370,CHEMBL1484618,CHEMBL1484797,CHEMBL1490267,CHEMBL1499658,CHEMBL1504948,CHEMBL1511080,CHEMBL1515723,CHEMBL1516388,CHEMBL1524172,CHEMBL1529285,CHEMBL1532953,CHEMBL1544997,CHEMBL1547025,CHEMBL1560833,CHEMBL1575869,CHEMBL1588106,CHEMBL1593230,CHEMBL1593304,CHEMBL1603938,CHEMBL1606112,CHEMBL1613272,CHEMBL1972037,CHEMBL1989852,CHEMBL2001831,CHEMBL2005296,CHEMBL2311578,CHEMBL2315413,CHEMBL2315414,CHEMBL2315415,CHEMBL2315416,CHEMBL2315417,CHEMBL2315418,CHEMBL2315419,CHEMBL2315420,CHEMBL2315421,CHEMBL2315422,CHEMBL2315423,CHEMBL2315424,CHEMBL2315425,CHEMBL2315426,CHEMBL2315427,CHEMBL2315428,CHEMBL2315429,CHEMBL2315430,CHEMBL2315431,CHEMBL2315432,CHEMBL2315433,CHEMBL2315434,CHEMBL2315435,CHEMBL2315436,CHEMBL2315437,CHEMBL2315438,CHEMBL2315439,CHEMBL2315440,CHEMBL2315441,CHEMBL2315442,CHEMBL2315443,CHEMBL2315444,CHEMBL2315445,CHEMBL2315446,CHEMBL2315447,CHEMBL2315448,CHEMBL2315449,CHEMBL2315450,CHEMBL2315451,CHEMBL2315452,CHEMBL2315453,CHEMBL2315454,CHEMBL2315455,CHEMBL2315456,CHEMBL2315457,CHEMBL2315458,CHEMBL2315459,CHEMBL2315460,CHEMBL2315461,CHEMBL2315462,CHEMBL2315463,CHEMBL2315464,CHEMBL2315465,CHEMBL2315466,CHEMBL2315467,CHEMBL2315468,CHEMBL2315469,CHEMBL2315470,CHEMBL2315471,CHEMBL2315763,CHEMBL2315764,CHEMBL2315765,CHEMBL2315766,CHEMBL2315767,CHEMBL2315768,CHEMBL2315769,CHEMBL2315770,CHEMBL2315771,CHEMBL2315772,CHEMBL2315773,CHEMBL2315774,CHEMBL2315775,CHEMBL2315776,CHEMBL2315777,CHEMBL2315778,CHEMBL2315779,CHEMBL2315780,CHEMBL2315781,CHEMBL2315782,CHEMBL2315783,CHEMBL2315784,CHEMBL2315785,CHEMBL2315786,CHEMBL2315787,CHEMBL2315788,CHEMBL2315789,CHEMBL2315790,CHEMBL2315791,CHEMBL2315792,CHEMBL2315793,CHEMBL2315794,CHEMBL2315795,CHEMBL2315796,CHEMBL2315797,CHEMBL2315798,CHEMBL2315799,CHEMBL2315800,CHEMBL2315801,CHEMBL2315802,CHEMBL2315803,CHEMBL2315804,CHEMBL2315805,CHEMBL2315806,CHEMBL2315807,CHEMBL2315808,CHEMBL2315809,CHEMBL2315810,CHEMBL2315811,CHEMBL2315812,CHEMBL2315813,CHEMBL239103,CHEMBL373909,CHEMBL463175,CHEMBL496,CHEMBL51931,CHEMBL562493,CHEMBL565257,CHEMBL579212,CHEMBL601757,CHEMBL63354}
@attribute C.027 numeric
@attribute C.044 numeric
@attribute SpMAD_AEA.ed. numeric
@attribute nPyridines numeric
@attribute MCD numeric
@attribute SssCH2 numeric
@attribute NssCH2 numeric
@attribute Rperim numeric
@attribute nCrs numeric
@attribute SpMAD_AEA.bo. numeric
@attribute NNRS numeric
@attribute C.002 numeric
@attribute nCs numeric
@attribute RCI numeric
@attribute RFD numeric
@attribute C.026 numeric
@attribute nTriazoles numeric
@attribute SpMin4_Bh.s. numeric
@attribute nAB numeric
@attribute JGI4 numeric
@attribute Rbrid numeric
@attribute SpMin2_Bh.s. numeric
@attribute SpDiam_EA.ri. numeric
@attribute Eig01_EA.ri. numeric
@attribute SpMax_EA.ri. numeric
@attribute SpMin5_Bh.p. numeric
@attribute Psi_e_A numeric
@attribute Psi_i_A numeric
@attribute SpMax1_Bh.e. numeric
@attribute SpMin5_Bh.s. numeric
@attribute GATS2p numeric
@attribute JGI5 numeric
@attribute CATS2D_08_LL numeric
@attribute CATS2D_05_AL numeric
@attribute GNar numeric
@attribute H.046 numeric
@attribute MATS4v numeric
@attribute SpMax3_Bh.m. numeric
@attribute SM15_EA.bo. numeric
@attribute P_VSA_e_1 numeric
@attribute P_VSA_m_1 numeric
@attribute P_VSA_p_1 numeric
@attribute P_VSA_s_2 numeric
@attribute P_VSA_v_1 numeric
@attribute SpMin6_Bh.p. numeric
@attribute IVDE numeric
@attribute SpMin5_Bh.v. numeric
@attribute N.073 numeric
@attribute SpMax1_Bh.i. numeric
@attribute JGI2 numeric
@attribute NRS numeric
@attribute PW3 numeric
@attribute SpMax5_Bh.i. numeric
@attribute MATS6e numeric
@attribute nCsp3 numeric
@attribute SM14_EA.bo. numeric
@attribute CATS2D_07_LL numeric
@attribute DECC numeric
@attribute ATSC3m numeric
@attribute P_VSA_LogP_7 numeric
@attribute SpMin7_Bh.p. numeric
@attribute P_VSA_s_4 numeric
@attribute SpMax3_Bh.v. numeric
@attribute SpMin5_Bh.e. numeric
@attribute P_VSA_s_3 numeric
@attribute SpMax1_Bh.v. numeric
@attribute nRSR numeric
@attribute pXC50 numeric

@data
{2 1,3 1.527,5 0.773,8 17,10 1.512,11 1,14 1,16 2,18 0.395,19 17,20 0.036,22 1.09,23 4.81,24 2.81,25 2.81,26 1.307,27 7.869,28 2.369,29 4,30 0.218,31 1.029,32 0.029,33 9,34 2,35 2.07,37 -0.126,38 3.857,39 21.144,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.062,46 1.395,47 1.353,48 1,49 4.024,50 0.074,51 3,52 0.327,53 2.988,54 0.195,56 19.842,57 7,58 1.752,59 14.878,60 125.447,61 1.062,62 83.459,63 3.588,64 1.111,65 51.868,66 3.933,68 4.699}
{0 CHEMBL1076555,2 1,3 1.512,5 0.85,8 17,10 1.494,11 1,14 1,16 3,18 0.36,19 17,20 0.039,22 1.052,23 4.802,24 2.802,25 2.802,26 1.062,27 7.772,28 2.272,29 3.993,30 0.218,31 1.069,32 0.023,33 8,34 2,35 2.107,37 -0.022,38 3.816,39 21.006,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.062,46 1.295,47 1.107,48 1,49 4.016,50 0.067,51 3,52 0.321,53 2.925,54 -0.137,56 19.712,57 7,58 1.58,59 14.254,60 125.447,61 1.028,62 83.459,63 3.581,64 0.886,65 43.978,66 3.928,68 5.921}
{0 CHEMBL1076559,2 1,3 1.508,5 0.913,8 21,10 1.503,11 0.75,14 1.095,15 0.095,16 2,18 0.511,19 22,20 0.043,21 1,22 1.052,23 4.975,24 2.975,25 2.975,26 1.302,27 7.63,28 2.13,29 4.101,30 0.38,31 1.083,32 0.018,33 9,34 4,35 2.196,37 -0.048,38 3.817,39 22.291,40 141.253,41 141.253,42 141.253,43 141.253,44 141.253,45 1.158,46 1.121,47 1.344,48 1,49 4.121,50 0.062,51 3,52 0.333,53 3.115,54 -0.224,56 20.87,57 8,58 1.735,59 15.764,60 160.76,61 1.062,62 111.888,63 3.685,64 1.191,65 45.623,66 4.058,68 5.886}
{0 CHEMBL1076570,1 1,2 1,3 1.489,5 0.895,8 17,10 1.484,11 1,14 1,16 2,18 0.278,19 17,20 0.031,22 1.05,23 4.886,24 2.886,25 2.886,26 1.1,27 7.781,28 2.281,29 4.006,30 0.218,31 1.105,32 0.018,33 8,34 7,35 2.145,37 -0.051,38 3.618,39 20.895,40 117.711,41 117.711,42 117.711,43 117.711,44 117.711,45 1.062,46 1.105,47 1.107,48 1,49 4.028,50 0.056,51 3,52 0.32,53 2.925,54 -0.384,56 19.608,57 6,58 1.485,59 12.865,60 105.94,61 1.062,62 94.334,63 3.512,64 0.886,65 15.982,66 3.903,68 7.041}
{0 CHEMBL1076585,1 1,2 1,3 1.512,5 0.85,8 17,10 1.494,11 1,14 1,16 3,18 0.275,19 17,20 0.039,22 1.05,23 4.89,24 2.89,25 2.89,26 1.098,27 7.856,28 2.356,29 4.008,30 0.218,31 0.976,32 0.023,33 8,34 6,35 2.107,37 -0.103,38 3.731,39 21.006,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.062,46 1.295,47 1.107,48 1,49 4.028,50 0.067,51 3,52 0.321,53 2.925,54 -0.145,56 19.712,57 6,58 1.58,59 13.901,60 94.169,61 1.062,62 84.857,63 3.522,64 0.886,65 19.483,66 3.911,68 6.481}
{0 CHEMBL1080392,2 1,3 1.509,5 0.739,8 17,10 1.499,11 1,14 1,16 3,18 0.561,19 17,20 0.038,22 1.085,23 4.802,24 2.802,25 2.802,26 1.345,27 7.787,28 2.287,29 3.999,30 0.381,31 1.032,32 0.023,33 8,34 4,35 2.067,37 0.005,38 3.844,39 21.036,40 141.253,41 141.253,42 141.253,43 141.253,44 141.253,45 1.07,46 1.371,47 1.405,48 1,49 4.025,50 0.059,51 3,52 0.309,53 3.099,54 -0.098,55 1,56 19.742,57 7,58 1.89,59 17.681,60 160.76,61 1.062,62 92.284,63 3.586,64 1.251,65 51.44,66 3.931,68 5}
{0 CHEMBL1080890,2 1,3 1.512,5 0.85,8 17,10 1.494,11 1,14 1,16 3,18 0.371,19 17,20 0.039,22 1.064,23 4.802,24 2.802,25 2.802,26 1.18,27 7.672,28 2.172,29 3.995,30 0.218,31 1.048,32 0.023,33 8,34 2,35 2.107,37 -0.011,38 3.822,39 21.006,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.062,46 1.295,47 1.207,48 1,49 4.02,50 0.067,51 3,52 0.321,53 2.925,54 -0.155,56 19.712,57 7,58 1.58,59 14.919,60 125.447,61 1.062,62 83.459,63 3.583,64 0.921,65 46.735,66 3.929,68 7.097}
{0 CHEMBL1081115,2 1,3 1.511,5 0.81,8 17,10 1.475,11 1,14 1,16 3,18 0.568,19 17,20 0.031,22 1.052,23 4.925,24 2.925,25 2.925,26 1.364,27 7.73,28 2.23,29 3.998,30 0.373,31 1.023,32 0.022,33 6,34 4,35 2.102,37 -0.054,38 3.789,39 21.322,40 141.253,41 141.253,42 141.253,43 141.253,44 141.253,45 1.062,46 1.268,47 1.419,48 1,49 4.019,50 0.065,51 3,52 0.334,53 3.109,54 -0.062,55 1,56 19.985,57 4,58 1.551,59 14.447,60 160.76,61 1.029,62 94.342,63 3.574,64 1.196,65 45.721,66 3.926,68 6.174}
{0 CHEMBL1081116,2 1,3 1.528,5 0.739,8 17,10 1.543,11 1,14 1,16 2,18 0.375,19 17,20 0.038,22 1.052,23 5.103,24 3.103,25 3.103,26 1.364,27 8.395,28 2.895,29 4.013,30 0.264,31 1.05,32 0.026,33 8,34 3,35 2.031,37 0.003,38 3.81,39 21.62,40 105.94,41 105.94,42 150.82,43 113.699,44 105.94,45 1.062,46 1.631,47 1.341,48 1,49 4.036,50 0.074,51 3,52 0.325,53 3.108,54 -0.265,55 1,56 20.254,57 6,58 1.611,59 11.549,60 125.447,61 1.029,62 83.459,63 3.584,64 1.094,65 43.663,66 3.945,68 5.569}
{0 CHEMBL1081262,2 1,3 1.483,5 0.889,8 16,10 1.493,11 1,14 1,16 2,18 0.451,19 16,20 0.036,22 0.813,23 4.673,24 2.673,25 2.673,26 1.062,27 7.694,28 2.194,29 3.976,30 0.218,31 1.108,32 0.013,33 6,34 2,35 2.154,37 0.08,38 3.814,39 20.94,40 94.169,41 94.169,42 94.169,43 94.169,44 94.169,45 1.032,46 1.135,47 1.107,48 1,49 3.995,50 0.058,51 3,52 0.324,53 2.925,54 -0.315,56 19.628,57 4,58 1.389,59 13.111,60 133.182,61 0.974,62 72.156,63 3.539,64 0.944,65 69.928,66 3.915,68 6.959}
{0 CHEMBL1081276,2 1,3 1.52,5 0.85,8 17,10 1.493,11 1,14 1,16 3,18 0.373,19 17,20 0.033,22 1.052,23 4.895,24 2.895,25 2.895,26 1.068,27 7.967,28 2.467,29 3.997,30 0.218,31 1.152,32 0.023,33 6,34 3,35 2.107,37 0.027,38 3.79,39 21.285,40 105.94,41 105.94,42 120.9,43 105.94,44 105.94,45 1.062,46 1.295,47 1.107,48 1,49 4.021,50 0.067,51 3,52 0.33,53 2.958,54 -0.035,56 19.952,57 4,58 1.5,59 12.74,60 125.447,61 1.028,62 83.459,63 3.572,64 0.886,65 49.599,66 3.925,68 6.444}
{0 CHEMBL1081463,2 1,3 1.528,5 0.773,8 17,10 1.505,11 1,14 1,16 3,18 0.374,19 17,20 0.037,22 1.052,23 4.875,24 2.875,25 2.875,26 1.338,27 8.106,28 2.606,29 4.032,30 0.218,31 1.157,32 0.024,33 6,34 5,35 2.07,37 0.049,38 3.816,39 21.485,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.062,46 1.395,47 1.372,48 1,49 4.056,50 0.067,51 3,52 0.326,53 3.103,54 -0.146,56 20.148,57 6,58 1.645,59 11.979,60 125.447,61 1.029,62 89.129,63 3.602,64 1.128,65 43.234,66 3.942,68 6.119}
{0 CHEMBL1081480,2 1,3 1.504,5 0.81,8 17,10 1.476,11 1,14 1,16 3,18 0.533,19 17,20 0.037,22 1.052,23 4.815,24 2.815,25 2.815,26 1.319,27 7.73,28 2.23,29 3.996,30 0.354,31 1.023,32 0.024,33 8,34 2,35 2.102,37 -0.102,38 3.791,39 21.023,40 141.253,41 141.253,42 141.253,43 141.253,44 141.253,45 1.062,46 1.268,47 1.37,48 1,49 4.019,50 0.065,51 3,52 0.328,53 3.093,54 -0.017,55 1,56 19.728,57 6,58 1.737,59 14.446,60 160.76,61 1.062,62 94.342,63 3.579,64 1.13,65 45.721,66 3.925,68 5.699}
{0 CHEMBL1081482,2 1,3 1.53,5 0.81,8 17,10 1.499,11 1,14 1,16 4,18 0.354,19 17,20 0.047,22 1.052,23 4.818,24 2.818,25 2.818,26 1.062,27 7.844,28 2.344,29 3.996,30 0.218,31 1.002,32 0.022,33 6,34 3,35 2.074,38 3.816,39 21.307,40 94.169,41 94.169,42 94.169,43 94.169,44 94.169,45 1.028,46 1.418,47 1.107,48 1,49 4.016,50 0.076,51 3,52 0.333,53 2.925,54 -0.157,56 19.983,57 7,58 1.583,59 15.755,60 113.675,61 1.012,62 73.983,63 3.589,64 0.886,65 47.479,66 3.935,68 6.367}
{0 CHEMBL1081626,2 1,3 1.511,5 0.85,8 17,10 1.497,11 1,14 1,16 3,18 0.368,19 17,20 0.041,22 1.052,23 4.827,24 2.827,25 2.827,26 1.135,27 7.867,28 2.367,29 3.994,30 0.218,31 1.161,32 0.018,33 6,34 3,35 2.107,37 0.056,38 3.783,39 21.048,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.062,46 1.295,47 1.131,48 1,49 4.016,50 0.059,51 3,52 0.321,53 2.97,54 -0.247,56 19.748,57 6,58 1.55,59 13.37,60 125.447,61 1.029,62 83.459,63 3.573,64 0.886,65 40.478,66 3.923,68 6.81}
{0 CHEMBL1081627,2 1,3 1.504,5 0.81,8 17,10 1.531,11 1,14 1,16 2,18 0.367,19 17,20 0.037,22 1.052,23 4.827,24 2.827,25 2.827,26 1.136,27 7.873,28 2.373,29 4,30 0.218,31 1.134,32 0.024,33 8,34 4,35 2.102,37 -0.016,38 3.805,39 21.072,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.062,46 1.268,47 1.131,48 1,49 4.024,50 0.065,51 3,52 0.328,53 3.056,54 -0.291,56 19.775,57 6,58 1.737,59 12.059,60 125.447,61 1.062,62 83.459,63 3.601,64 0.956,65 43.663,66 3.937,68 6.745}
{0 CHEMBL1081994,1 1,2 1,3 1.511,5 0.81,8 17,10 1.475,11 1,14 1,16 3,18 0.474,19 17,20 0.031,22 1.05,23 4.984,24 2.984,25 2.984,26 1.472,27 7.81,28 2.31,29 4.013,30 0.277,31 0.962,32 0.022,33 6,34 7,35 2.102,37 -0.128,38 3.633,39 21.322,40 141.253,41 141.253,42 141.253,43 141.253,44 141.253,45 1.1,46 1.268,47 1.454,48 1,49 4.031,50 0.065,51 3,52 0.334,53 3.109,54 -0.188,55 1,56 19.985,57 4,58 1.551,59 13.883,60 129.482,61 1.062,62 95.74,63 3.514,64 1.196,65 21.226,66 3.909,68 6.921}
{0 CHEMBL1082029,1 1,2 1,3 1.521,5 0.708,6 1.97,7 2,8 17,10 1.47,11 1,14 1,16 3,18 0.869,19 17,20 0.03,22 1.05,23 4.912,24 2.912,25 2.912,26 1.568,27 7.667,28 2.167,29 4.022,30 0.466,31 1.009,32 0.024,33 8,34 6,35 2.064,37 -0.207,38 3.683,39 21.075,40 223.651,41 223.651,42 223.651,43 223.651,44 223.651,45 1.445,46 1.347,47 1.507,48 1,49 4.048,50 0.076,51 3,52 0.339,53 3.407,54 0.042,55 4,56 19.777,57 6,58 2,59 22.25,60 211.88,61 1.101,62 105.632,63 3.563,64 1.283,65 22.95,66 3.921,68 6.638}
{0 CHEMBL1082173,1 1,2 1,3 1.511,5 0.85,8 17,10 1.497,11 1,14 1,16 3,18 0.277,19 17,20 0.041,22 1.05,23 4.894,24 2.894,25 2.894,26 1.1,27 7.856,28 2.356,29 4.008,30 0.218,31 0.976,32 0.018,33 6,34 7,35 2.107,37 -0.016,38 3.72,39 21.048,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.062,46 1.295,47 1.107,48 1,49 4.028,50 0.059,51 3,52 0.321,53 2.925,54 -0.315,56 19.748,57 6,58 1.55,59 13.901,60 94.169,61 1.012,62 84.857,63 3.52,64 0.886,65 19.483,66 3.911,68 6.854}
{0 CHEMBL1082174,1 1,2 1,3 1.501,5 0.81,8 17,10 1.474,11 1,14 1,16 3,18 0.458,19 17,20 0.039,22 1.05,23 4.909,24 2.909,25 2.909,26 1.424,27 7.81,28 2.31,29 4.011,30 0.277,31 0.962,32 0.019,33 6,34 6,35 2.102,37 -0.138,38 3.642,39 21.068,40 141.253,41 141.253,42 141.253,43 141.253,44 141.253,45 1.1,46 1.268,47 1.423,48 1,49 4.031,50 0.057,51 3,52 0.327,53 3.105,54 -0.188,55 1,56 19.766,57 6,58 1.583,59 13.902,60 129.482,61 1.062,62 95.74,63 3.519,64 1.164,65 21.226,66 3.908,68 6.77}
{0 CHEMBL1082175,1 1,2 1,3 1.528,5 0.773,8 17,10 1.513,11 1,14 1,16 2,18 0.278,19 17,20 0.037,22 1.05,23 4.952,24 2.952,25 2.952,26 1.358,27 8.121,28 2.621,29 4.018,30 0.227,31 1.068,32 0.024,33 8,34 8,35 2.07,37 -0.058,38 3.666,39 21.2,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.1,46 1.395,47 1.313,48 1,49 4.037,50 0.067,51 3,52 0.326,53 3.1,54 -0.054,56 19.889,57 6,58 1.645,59 12.546,60 94.169,61 1.062,62 84.857,63 3.538,64 1.073,65 20.078,66 3.923,68 6.721}
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{0 CHEMBL1373154,2 1,3 1.527,5 0.759,6 1.974,7 2,8 22,10 1.536,11 1,12 1,13 1,14 1,16 1,18 0.947,19 22,20 0.037,22 1.072,23 5.086,24 3.086,25 3.086,26 1.491,27 7.575,28 2.075,29 4.078,30 0.762,31 0.997,32 0.023,33 10,34 6,35 2.111,37 -0.213,38 3.85,39 22.146,40 247.193,41 247.193,42 247.193,43 247.193,44 247.193,45 1.472,46 1.314,47 1.525,48 2,49 4.117,50 0.066,51 4,52 0.341,53 3.382,54 0.063,55 4,56 20.738,57 13,58 2.259,59 23.991,60 266.7,61 1.358,62 121.961,63 3.827,64 1.319,65 57.002,66 3.985,68 4.301}
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{0 CHEMBL1401333,3 1.799,5 0.545,8 18,9 2,10 1.636,11 0.25,13 2,14 1.333,15 0.333,16 1,18 0.8,19 6,20 0.066,21 3,22 1.21,23 5.758,24 3.758,25 3.758,26 1.582,27 8.515,28 3.015,29 4.118,30 0.636,31 0.943,32 0.039,33 2,34 6,35 1.909,37 -0.042,38 3.58,39 22.643,40 188.338,41 188.338,42 188.338,43 188.338,44 188.338,45 1.439,46 1.606,47 1.576,49 4.127,50 0.111,51 1,52 0.407,53 3.44,54 -0.136,55 9,56 21.198,57 3,58 1.251,59 31.205,60 188.338,61 1.355,62 57.171,63 3.521,64 1.34,65 27.714,66 4.045,68 4.301}
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{0 CHEMBL1593230,2 1,3 1.526,5 0.773,8 17,10 1.539,11 1,14 1,16 3,18 0.37,19 17,20 0.037,22 1.072,23 4.934,24 2.934,25 2.934,26 1.166,27 8.023,28 2.523,29 4,30 0.218,31 1.138,32 0.028,33 7,34 2,35 2.07,37 -0.031,38 3.805,39 21.464,40 94.169,41 94.169,42 94.169,43 94.169,44 94.169,45 1.15,46 1.395,47 1.165,48 1,49 4.021,50 0.067,51 3,52 0.335,53 2.984,54 0.197,56 20.12,57 4,58 1.669,59 11.738,60 113.675,61 1.062,62 73.983,63 3.581,64 1.025,65 43.663,66 3.93,68 4.301}
{0 CHEMBL1593304,2 1,3 1.503,5 0.773,8 17,10 1.561,11 1,14 1,16 1,18 0.381,19 17,20 0.036,22 1.072,23 4.827,24 2.827,25 2.827,26 1.167,27 7.879,28 2.379,29 4.003,30 0.218,31 1.118,32 0.026,33 9,34 4,35 2.097,37 -0.057,38 3.817,39 21.132,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.136,46 1.241,47 1.172,48 1,49 4.028,50 0.063,51 3,52 0.334,53 3.164,54 -0.14,56 19.833,57 6,58 1.793,59 10.728,60 125.447,61 1.062,62 83.459,63 3.607,64 1.041,65 46.849,66 3.94,68 4.301}
{0 CHEMBL1603938,3 1.54,5 0.536,6 -0.268,7 2,8 15,10 1.519,11 0.667,14 1.133,15 0.133,16 1,18 0.793,19 16,20 0.042,21 1,22 1.098,23 4.965,24 2.965,25 2.965,26 1.527,27 7.94,28 2.44,29 4.108,30 0.732,31 1.011,32 0.028,33 2,34 5,35 2.013,36 6,37 -0.133,38 3.667,39 22.552,40 200.109,41 200.109,42 200.109,43 200.109,44 200.109,45 1.435,46 1.47,47 1.573,48 1,49 4.149,50 0.087,51 2,52 0.338,53 3.377,54 -0.086,55 4,56 21.103,58 1.824,59 22.159,60 232.328,61 1.212,62 83.984,63 3.591,64 1.326,65 62.627,66 4.004,67 1,68 4.301}
{0 CHEMBL1606112,3 1.6,5 0.714,8 15,9 1,10 1.531,11 1,13 1,14 1,16 2,18 0.544,19 12,20 0.051,22 1.049,23 5.429,24 3.429,25 3.429,26 1.073,27 8.086,28 2.586,29 4.057,30 0.218,31 0.98,32 0.03,33 8,34 4,35 2.034,37 0.048,38 3.761,39 20.975,40 129.482,41 129.482,42 144.442,43 129.482,44 129.482,45 1.062,46 1.691,47 1.107,49 4.076,50 0.122,51 3,52 0.337,53 2.925,54 -0.282,55 3,56 19.673,57 10,58 1.361,59 19.18,60 207.779,61 1.062,62 85.286,63 3.641,64 0.886,65 19.768,66 3.992,68 4.301}
{0 CHEMBL1613272,3 1.591,5 0.714,8 15,10 1.54,11 0.667,14 1.133,15 0.133,16 1,18 0.604,19 11,20 0.044,21 1,22 0.939,23 4.975,24 2.975,25 2.975,26 1.418,27 7.905,28 2.405,29 3.986,30 0.354,31 0.919,32 0.028,33 7,34 4,35 2.045,36 6,37 -0.113,38 3.773,39 21.838,40 129.482,41 129.482,42 129.482,43 129.482,44 129.482,45 1.075,46 1.51,47 1.411,49 4.001,50 0.088,51 2,52 0.355,53 3.244,54 -0.099,55 2,56 20.44,57 5,58 1.197,59 15.281,60 181.208,61 0.971,62 63.204,63 3.292,64 1.201,65 86.065,66 3.928,68 4.301}
{0 CHEMBL1972037,3 1.584,5 0.48,8 12,10 1.516,11 1,14 1,16 6,18 0.28,19 12,20 0.049,22 1.042,23 5.048,24 3.048,25 3.048,26 1.426,27 8.783,28 3.283,29 4.097,30 0.213,31 1.178,32 0.043,33 2,34 2,35 1.875,37 -0.22,38 3.863,39 23.387,40 70.627,41 70.627,42 70.627,43 70.627,44 70.627,45 1.182,46 1.764,47 1.405,49 4.091,50 0.111,51 2,52 0.343,53 3.319,54 0.367,56 21.88,57 3,58 1.462,59 12.979,60 58.856,61 1.108,62 62.099,63 3.536,64 1.129,65 10.25,66 3.985,68 4.301}
{0 CHEMBL1989852,3 1.586,5 0.577,8 15,10 1.542,11 0.667,14 1.133,15 0.133,16 1,18 0.561,19 16,20 0.041,21 1,22 0.943,23 5.1,24 3.1,25 3.1,26 1.479,27 7.936,28 2.436,29 4.096,30 0.553,31 0.77,32 0.02,33 8,34 8,35 2.014,36 3,37 -0.382,38 3.493,39 23.008,40 153.024,41 153.024,42 153.024,43 153.024,44 153.024,45 1.418,46 1.502,47 1.5,49 4.113,50 0.097,51 2,52 0.367,53 3.256,54 -0.103,55 2,56 21.53,57 4,58 1.391,59 17.654,60 172.531,61 1.265,62 85.613,63 3.434,64 1.248,65 58.216,66 4.051,68 4.301}
{0 CHEMBL2001831,3 1.508,5 0.579,6 -0.035,7 1,8 11,10 1.458,11 1,14 1,16 2,18 0.503,19 11,20 0.038,22 0.892,23 4.866,24 2.866,25 2.866,26 1.262,27 7.977,28 2.477,29 3.993,30 0.235,31 1.021,32 0.024,33 4,34 1,35 1.995,37 -0.079,38 3.705,39 20.832,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.02,46 1.384,47 1.278,48 1,49 4.035,50 0.085,51 2,52 0.333,53 2.922,54 -0.006,55 1,56 19.53,57 4,58 1.501,59 12.512,60 121.546,61 0.901,62 65.476,63 3.281,64 1.022,65 20.183,66 3.881,68 4.301}
{0 CHEMBL2005296,3 1.476,5 0.75,8 18,10 1.459,11 1,14 1,16 1,18 0.541,19 18,20 0.031,22 1.08,23 4.9,24 2.9,25 2.9,26 1.414,27 7.833,28 2.333,29 3.975,30 0.322,31 0.965,32 0.026,33 1,34 7,35 2.089,37 -0.173,38 3.65,39 21.257,40 153.024,41 153.024,42 153.024,43 153.024,44 153.024,45 1.073,46 1.189,47 1.403,49 4.012,50 0.065,51 3,52 0.329,53 3.255,54 -0.133,55 1,56 19.943,58 1.899,59 14.567,60 141.253,61 1.062,62 105.217,63 3.515,64 1.112,65 16.27,66 3.886,68 4.301}
{0 CHEMBL2311578,1 2,2 1,3 1.515,4 1,5 0.778,6 5.227,7 5,8 28,9 5,10 1.508,11 1,12 4,13 5,14 1,16 3,17 1,18 1.111,19 23,20 0.029,22 1.218,23 5.02,24 3.02,25 3.02,26 1.708,27 7.706,28 2.206,29 4.107,30 1.018,31 1.091,32 0.022,33 8,34 18,35 2.113,36 7,37 -0.038,38 3.928,39 23.401,40 329.591,41 329.591,42 329.591,43 329.591,44 329.591,45 1.679,46 1.463,47 1.756,48 1,49 4.108,50 0.074,51 5,52 0.336,53 3.725,54 -0.07,55 8,56 21.904,57 8,58 2.222,59 41.564,60 338.268,61 1.616,62 121.296,63 3.824,64 1.577,65 69.079,66 4.034,67 1,68 7.62}
{0 CHEMBL2315413,1 2,2 1,3 1.501,4 1,5 0.8,6 5.074,7 5,8 28,9 5,10 1.52,11 1,12 4,13 5,14 1,16 2,17 1,18 1.023,19 23,20 0.024,22 1.211,23 4.941,24 2.941,25 2.941,26 1.707,27 7.96,28 2.46,29 4.047,30 0.959,31 1.056,32 0.023,33 8,34 16,35 2.134,36 4,37 0.026,38 3.799,39 22.041,40 270.735,41 270.735,42 315.616,43 278.495,44 270.735,45 1.646,46 1.375,47 1.756,48 1,49 4.085,50 0.073,51 5,52 0.333,53 3.717,54 -0.079,55 7,56 20.664,57 8,58 2.219,59 34.481,60 279.413,61 1.411,62 114.756,63 3.718,64 1.577,65 67.528,66 3.968,67 1,68 5.908}
{0 CHEMBL2315414,1 2,2 1,3 1.482,4 1,5 0.903,6 5.424,7 5,8 28,9 5,10 1.485,11 1,12 4,13 5,14 1,16 2,17 1,18 1.021,19 23,20 0.021,22 1.211,23 4.89,24 2.89,25 2.89,26 1.707,27 7.473,28 1.973,29 4.04,30 0.935,31 1.109,32 0.017,33 8,34 16,35 2.221,36 4,37 0.049,38 3.798,39 21.896,40 282.506,41 282.506,42 282.506,43 282.506,44 282.506,45 1.64,46 0.824,47 1.756,48 1,49 4.081,50 0.057,51 5,52 0.332,53 3.712,54 -0.162,55 6,56 20.518,57 8,58 1.902,59 34.898,60 291.184,61 1.384,62 124.233,63 3.718,64 1.577,65 64.342,66 3.955,67 1,68 5.692}
{0 CHEMBL2315415,1 2,2 1,3 1.497,4 1,5 0.848,6 5.295,7 5,8 28,9 5,10 1.512,11 1,12 4,13 5,14 1,16 2,17 1,18 1.022,19 23,20 0.025,22 1.211,23 5.012,24 3.012,25 3.012,26 1.707,27 7.601,28 2.101,29 4.046,30 0.938,31 1.092,32 0.018,33 8,34 19,35 2.187,36 4,37 0.06,38 3.798,39 22.117,40 270.735,41 270.735,42 270.735,43 270.735,44 270.735,45 1.641,46 1.027,47 1.756,48 1,49 4.084,50 0.062,51 5,52 0.341,53 3.714,54 -0.211,55 6,56 20.727,57 8,58 1.932,59 34.284,60 279.413,61 1.384,62 114.756,63 3.718,64 1.577,65 67.528,66 3.971,67 1,68 6.271}
{0 CHEMBL2315416,1 2,2 1,3 1.51,4 1,5 0.824,6 5.282,7 5,8 28,9 5,10 1.5,11 1,12 4,13 5,14 1,16 2,17 1,18 1.023,19 23,20 0.027,22 1.211,23 5.102,24 3.102,25 3.102,26 1.707,27 7.603,28 2.103,29 4.051,30 0.957,31 1.075,32 0.02,33 8,34 19,35 2.163,36 4,37 0.022,38 3.799,39 22.166,40 306.049,41 306.049,42 306.049,43 306.049,44 306.049,45 1.644,46 1.166,47 1.756,48 1,49 4.086,50 0.064,51 5,52 0.338,53 3.715,54 -0.162,55 7,56 20.773,57 8,58 1.952,59 36.916,60 314.726,61 1.595,62 123.582,63 3.718,64 1.577,65 72.661,66 3.978,67 1,68 6.421}
{0 CHEMBL2315417,1 2,2 1,3 1.49,4 1,5 0.848,6 5.313,7 5,8 28,9 5,10 1.514,11 1,12 4,13 5,14 1,16 2,17 1,18 1.022,19 23,20 0.026,22 1.211,23 4.903,24 2.903,25 2.903,26 1.707,27 7.601,28 2.101,29 4.044,30 0.939,31 1.092,32 0.02,33 8,34 18,35 2.187,36 4,37 0.06,38 3.798,39 21.986,40 270.735,41 270.735,42 270.735,43 270.735,44 270.735,45 1.642,46 1.027,47 1.756,48 1,49 4.083,50 0.058,51 5,52 0.336,53 3.715,54 -0.188,55 6,56 20.608,57 8,58 2.017,59 34.214,60 279.413,61 1.385,62 114.756,63 3.718,64 1.577,65 67.528,66 3.967,67 1,68 5.856}
{0 CHEMBL2315418,1 2,2 1,3 1.506,4 1,5 0.824,6 5.301,7 5,8 28,9 5,10 1.501,11 1,12 4,13 5,14 1,16 2,17 1,18 1.024,19 23,20 0.025,22 1.211,23 4.955,24 2.955,25 2.955,26 1.707,27 7.603,28 2.103,29 4.048,30 0.968,31 1.075,32 0.022,33 8,34 18,35 2.163,36 4,37 0.007,38 3.799,39 22.019,40 306.049,41 306.049,42 306.049,43 306.049,44 306.049,45 1.652,46 1.166,47 1.756,48 1,49 4.085,50 0.064,51 5,52 0.335,53 3.717,54 -0.143,55 7,56 20.641,57 10,58 2.048,59 36.867,60 314.726,61 1.575,62 123.582,63 3.719,64 1.577,65 72.661,66 3.972,67 1,68 6.346}
{0 CHEMBL2315419,1 2,2 1,3 1.501,4 1,5 0.8,6 5.203,7 5,8 28,9 5,10 1.507,11 1,12 4,13 5,14 1,16 3,17 1,18 1.058,19 23,20 0.027,22 1.218,23 4.943,24 2.943,25 2.943,26 1.708,27 7.721,28 2.221,29 4.106,30 1.013,31 1.126,32 0.025,33 8,34 20,35 2.134,36 4,37 0.009,38 3.901,39 23.368,40 306.049,41 306.049,42 306.049,43 306.049,44 306.049,45 1.676,46 1.375,47 1.756,48 1,49 4.104,50 0.069,51 5,52 0.332,53 3.723,54 -0.153,55 7,56 21.866,57 8,58 2.073,59 40.422,60 314.726,61 1.614,62 121.947,63 3.793,64 1.577,65 65.893,66 4.031,67 1,68 6.042}
{0 CHEMBL2315420,1 2,2 1,3 1.506,4 1,5 0.824,6 5.324,7 5,8 28,9 5,10 1.516,11 1,12 4,13 5,14 1,16 2,17 1,18 1.022,19 23,20 0.03,22 1.218,23 5.015,24 3.015,25 3.015,26 1.707,27 7.588,28 2.088,29 4.052,30 0.974,31 1.05,32 0.02,33 8,34 17,35 2.163,36 7,37 0.009,38 3.799,39 22.144,40 294.278,41 294.278,42 294.278,43 294.278,44 294.278,45 1.655,46 1.166,47 1.756,48 1,49 4.088,50 0.064,51 5,52 0.341,53 3.719,54 -0.128,55 7,56 20.757,57 8,58 2.121,59 35.383,60 302.955,61 1.412,62 114.105,63 3.721,64 1.577,65 70.714,66 3.981,67 1,68 7.149}
{0 CHEMBL2315421,1 2,2 1,3 1.513,4 1,5 0.757,6 5.264,7 5,8 28,9 5,10 1.488,11 1,12 4,13 5,14 1,16 2,17 1,18 1.025,19 23,20 0.027,22 1.218,23 5.026,24 3.026,25 3.026,26 1.708,27 7.64,28 2.14,29 4.056,30 0.991,31 1.01,32 0.02,33 8,34 19,35 2.133,36 7,37 0.011,38 3.799,39 22.176,40 329.591,41 329.591,42 329.591,43 329.591,44 329.591,45 1.671,46 1.241,47 1.756,48 1,49 4.09,50 0.071,51 5,52 0.338,53 3.72,54 -0.108,55 8,56 20.788,57 8,58 2.551,59 38.622,60 338.268,61 1.63,62 124.988,63 3.724,64 1.577,65 75.418,66 3.983,67 1,68 7.237}
{0 CHEMBL2315422,1 2,2 1,3 1.515,4 1,5 0.778,6 5.19,7 5,8 28,9 5,10 1.508,11 1,12 4,13 5,14 1,16 3,17 1,18 1.053,19 23,20 0.029,22 1.218,23 5.048,24 3.048,25 3.048,26 1.708,27 7.762,28 2.262,29 4.099,30 1.014,31 1.055,32 0.022,33 8,34 18,35 2.113,36 7,37 -0.024,38 3.928,39 23.401,40 294.278,41 294.278,42 294.278,43 294.278,44 294.278,45 1.669,46 1.463,47 1.756,48 1,49 4.105,50 0.074,51 5,52 0.336,53 3.724,54 -0.075,55 7,56 21.904,57 8,58 2.222,59 40.296,60 302.955,61 1.587,62 114.105,63 3.808,64 1.577,65 69.079,66 4.022,67 1,68 7.602}
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{0 CHEMBL2315424,1 2,2 1,3 1.518,4 1,5 0.8,6 5.313,7 5,8 28,9 5,10 1.503,11 1,12 4,13 5,14 1,16 2,17 1,18 1.029,19 23,20 0.029,22 1.218,23 5.025,24 3.025,25 3.025,26 1.707,27 7.59,28 2.09,29 4.056,30 1.004,31 1.038,32 0.021,33 11,34 17,35 2.141,36 7,37 -0.033,38 3.799,39 22.17,40 329.591,41 329.591,42 329.591,43 329.591,44 329.591,45 1.663,46 1.271,47 1.756,48 1,49 4.09,50 0.07,51 5,52 0.34,53 3.72,54 -0.082,55 8,56 20.783,57 10,58 2.176,59 38.095,60 338.268,61 1.57,62 122.931,63 3.731,64 1.577,65 75.847,66 3.985,67 1,68 7.276}
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{0 CHEMBL2315429,1 2,2 1,3 1.501,4 1,5 0.8,6 5.193,7 5,8 28,9 5,10 1.506,11 1,12 4,13 5,14 1,16 3,17 1,18 1.03,19 23,20 0.024,22 1.218,23 5.015,24 3.015,25 3.015,26 1.707,27 7.779,28 2.279,29 4.094,30 0.993,31 1.09,32 0.023,33 8,34 18,35 2.134,36 4,37 -0.014,38 3.905,39 23.353,40 270.735,41 270.735,42 270.735,43 270.735,44 270.735,45 1.664,46 1.375,47 1.756,48 1,49 4.1,50 0.073,51 5,52 0.333,53 3.723,54 -0.106,55 6,56 21.853,57 8,58 2.219,59 39.18,60 279.413,61 1.577,62 114.756,63 3.787,64 1.577,65 65.893,66 4.013,67 1,68 7.149}
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{0 CHEMBL2315434,1 2,2 1,3 1.493,4 1,5 0.848,6 5.319,7 5,8 28,9 5,10 1.491,11 1,12 4,13 5,14 1,16 2,17 1,18 1.023,19 23,20 0.024,22 1.211,23 4.892,24 2.892,25 2.892,26 1.707,27 7.616,28 2.116,29 4.045,30 0.953,31 1.085,32 0.02,33 8,34 17,35 2.187,36 4,37 0.029,38 3.798,39 21.954,40 282.506,41 282.506,42 282.506,43 282.506,44 282.506,45 1.645,46 1.027,47 1.756,48 1,49 4.083,50 0.062,51 5,52 0.337,53 3.715,54 -0.141,55 6,56 20.577,57 8,58 2.125,59 34.902,60 279.413,61 1.387,62 126.181,63 3.718,64 1.577,65 67.528,66 3.966,67 1,68 6.951}
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{0 CHEMBL2315813,2 1,3 1.496,5 0.81,6 0.381,7 1,8 17,10 1.461,11 1,14 1,16 2,17 1,18 0.683,19 17,20 0.031,22 1.043,23 4.891,24 2.891,25 2.891,26 1.286,27 7.571,28 2.071,29 4.021,30 0.324,31 1.245,32 0.012,33 10,34 11,35 2.131,37 -0.022,38 3.737,39 21.668,40 176.567,41 176.567,42 176.567,43 176.567,44 176.567,45 1.128,46 1.049,47 1.278,48 1,49 4.066,50 0.059,51 3,52 0.333,53 3.123,54 -0.206,55 2,56 20.273,57 6,58 1.238,59 15.852,60 208.786,61 1.062,62 103.852,63 3.564,64 1.003,65 47.833,66 3.902,67 1,68 4.523}
{0 CHEMBL239103,2 1,3 1.548,5 0.708,8 17,10 1.529,11 1,14 1,16 4,18 0.512,19 17,20 0.035,22 1.074,23 5,24 3,25 3,26 1.324,27 8.247,28 2.747,29 4.071,30 0.269,31 1.13,32 0.035,33 6,34 2,35 2.005,37 -0.098,38 3.814,39 23.249,40 94.169,41 94.169,42 94.169,43 94.169,44 94.169,45 1.15,46 1.697,47 1.378,48 1,49 4.062,50 0.082,51 3,52 0.329,53 3.02,54 0.273,56 21.742,57 4,58 1.764,59 15.894,60 113.675,61 1.062,62 73.983,63 3.608,64 1.199,65 42.028,66 3.977,68 4.459}
{0 CHEMBL373909,1 2,2 1,3 1.489,4 1,5 0.895,8 17,10 1.484,11 1,14 1,16 2,18 0.361,19 17,20 0.031,22 0.997,23 4.785,24 2.785,25 2.785,26 1.062,27 7.746,28 2.246,29 3.98,30 0.218,31 1.124,32 0.018,33 4,34 3,35 2.145,37 0.052,38 3.742,39 20.895,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.029,46 1.105,47 1.107,48 1,49 4.01,50 0.056,51 3,52 0.32,53 2.925,54 -0.243,56 19.608,57 4,58 1.485,59 11.973,60 101.904,61 0.988,62 82.601,63 3.533,64 0.886,65 40.478,66 3.898,68 6.523}
{0 CHEMBL463175,3 1.683,5 0.737,6 0.033,7 2,8 28,9 4,10 1.58,11 0.333,12 2,13 4,14 1.286,15 0.286,16 8,18 1.084,19 22,20 0.053,21 4,22 1.27,23 5.419,24 3.419,25 3.419,26 1.545,27 8.254,28 2.754,29 4.194,30 0.687,31 0.974,32 0.033,33 6,34 4,35 2.063,37 -0.026,38 3.725,39 24.232,40 188.338,41 188.338,42 188.338,43 188.338,44 188.338,45 1.512,46 1.467,47 1.55,49 4.195,50 0.072,51 2,52 0.379,53 3.434,54 0.205,55 6,56 22.679,57 10,58 1.49,59 28.384,60 188.338,61 1.337,62 55.555,63 3.665,64 1.378,65 48.857,66 4.15,68 4.33}
{0 CHEMBL496,3 1.675,5 0.571,6 -0.046,7 1,8 12,10 1.539,11 1,12 1,13 1,14 1,16 8,19 12,20 0.061,22 0.978,23 4.974,24 2.974,25 2.974,26 1.056,27 8.302,28 2.802,29 4.001,31 0.599,32 0.026,33 9,35 1.863,36 2,37 -0.246,38 3.67,39 22.392,40 47.084,41 47.084,42 47.084,43 47.084,44 47.084,45 0.79,46 1.441,47 1.015,49 4.003,50 0.121,51 2,52 0.381,53 2.961,54 0.099,55 1,56 20.96,57 6,58 0.889,59 25.82,60 47.084,61 0.638,62 18.952,63 3.09,64 0.828,65 29.909,66 3.956,68 4.301}
{0 CHEMBL51931,3 1.602,5 0.875,8 14,10 1.561,11 0.333,14 1.286,15 0.286,18 0.271,19 12,20 0.053,21 2,22 0.936,23 5.364,24 3.364,25 3.364,26 1.035,27 8,28 2.5,29 4.074,30 0.183,31 0.937,32 0.026,34 6,35 2.135,37 -0.126,38 3.358,39 21.99,40 94.169,41 94.169,42 94.169,43 94.169,44 94.169,45 0.762,46 1.406,47 1.062,49 4.084,50 0.085,51 1,52 0.373,53 2.913,54 -0.33,56 20.559,57 1,58 0.75,59 9.072,60 94.169,61 0.756,62 75.81,63 3.252,64 0.865,65 23.009,66 4.026,68 4.301}
{0 CHEMBL562493,2 1,3 1.489,5 0.895,8 17,10 1.484,11 1,14 1,16 2,18 0.374,19 17,20 0.031,22 1.052,23 4.795,24 2.795,25 2.795,26 1.062,27 7.693,28 2.193,29 3.991,30 0.218,31 1.154,32 0.018,33 8,34 3,35 2.145,37 0.033,38 3.763,39 20.895,40 117.711,41 117.711,42 117.711,43 117.711,44 117.711,45 1.062,46 1.105,47 1.107,48 1,49 4.016,50 0.056,51 3,52 0.32,53 2.925,54 -0.328,56 19.608,57 6,58 1.485,59 13.524,60 137.218,61 1.028,62 92.935,63 3.57,64 0.886,65 40.478,66 3.922,68 6.503}
{0 CHEMBL565257,1 2,2 1,3 1.489,4 1,5 0.895,8 17,10 1.484,11 1,14 1,16 2,18 0.313,19 17,20 0.031,22 1.005,23 4.79,24 2.79,25 2.79,26 1.062,27 7.746,28 2.246,29 3.981,30 0.218,31 1.124,32 0.018,33 4,34 2,35 2.145,37 -0.009,38 3.742,39 20.895,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.062,46 1.105,47 1.107,48 1,49 4.01,50 0.056,51 3,52 0.32,53 2.925,54 -0.29,56 19.608,57 6,58 1.485,59 12.041,60 101.904,61 1.028,62 82.601,63 3.524,64 0.886,65 40.478,66 3.9,68 6.538}
{0 CHEMBL579212,1 1,2 1,3 1.489,4 1,5 0.895,8 17,10 1.484,11 1,14 1,16 2,18 0.372,19 17,20 0.031,22 0.974,23 4.747,24 2.747,25 2.747,26 1.062,27 7.746,28 2.246,29 3.977,30 0.218,31 1.166,32 0.018,33 4,34 3,35 2.145,37 0.029,38 3.743,39 20.895,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 1.029,46 1.105,47 1.107,48 1,49 4.008,50 0.056,51 3,52 0.32,53 2.925,54 -0.318,56 19.608,57 2,58 1.485,59 12.425,60 113.675,61 1.002,62 83.03,63 3.552,64 0.886,65 40.049,66 3.89,68 5.921}
{0 CHEMBL601757,3 1.65,5 0.667,8 10,10 1.618,11 0.5,14 1.2,15 0.2,18 0.406,20 0.078,21 1,22 0.728,23 4.988,24 3.091,25 3.091,26 1.163,27 8.256,28 2.756,29 3.931,31 0.528,32 0.033,34 3,35 1.918,37 -0.228,38 3.133,39 20.733,40 105.94,41 105.94,42 105.94,43 105.94,44 105.94,45 0.935,46 1.506,47 1.078,49 3.982,50 0.102,51 1,52 0.369,53 3.026,54 -0.579,55 3,56 19.375,58 0.827,59 7.833,60 105.94,61 0.534,62 31.744,63 3.017,64 0.819,65 16.393,66 3.748,68 4.301}
{0 CHEMBL63354,3 1.622,5 0.8,8 32,10 1.558,11 0.667,14 1.125,15 0.125,16 8,18 0.958,19 24,20 0.046,21 2,22 1.11,23 5.28,24 3.28,25 3.28,26 1.577,27 8.275,28 2.775,29 4.093,30 0.584,31 1.058,32 0.032,33 12,34 8,35 2.09,37 -0.038,38 3.851,39 22.946,40 141.253,41 141.253,42 141.253,43 141.253,44 141.253,45 1.537,46 1.513,47 1.554,49 4.095,50 0.078,51 4,52 0.362,53 3.486,54 0.052,56 21.509,57 16,58 1.95,59 19.298,60 141.253,61 1.218,62 113.715,63 3.838,64 1.419,65 50.354,66 4.03,68 4.301}