"molecule_id","SaaN","N.075","NaaN","C.042","nImidazoles","MATS1i","CATS2D_04_AA","Eta_betaS_A","H.049","nArOR","O.060","NssO","SssO","MATS1p","C.032","ATSC7e","Eig02_EA.bo.","SM12_AEA.ri.","ZM1MulPer","ZM1V","Eig08_AEA.dm.","Eig03_EA.ed.","SM12_AEA.dm.","ATSC8e","nAB","Psi_i_s","SAdon","Eig03_AEA.bo.","C.027","ATSC5e","ATSC4e","ATS1s","Eig14_AEA.dm.","Eig02_AEA.bo.","nN","P_VSA_LogP_4","GMTIV","CATS2D_02_AA","Eig14_EA","Eig14_EA.bo.","Eig14_EA.ed.","Eig14_EA.ri.","SM08_AEA.dm.","SM09_AEA.ri.","IDDM","H.048","SpMax2_Bh.i.","Eig09_AEA.dm.","IDM","Dz","Eig10_AEA.dm.","Eig15_AEA.dm.","H.050","nHDon","MATS1m","CATS2D_09_AL","Eig14_AEA.ed.","Eig03_EA.bo.","SM13_AEA.ri.","X0","ATS2s","Eta_betaS","nBM","Uc","DELS","C.007","SaasN","CATS2D_04_DL","pXC50"
{1 8.929,2 2,3 2,6 -0.249,7 1,8 0.673,10 1,11 1,12 1,13 5.254,14 -0.087,15 1,16 0.466,17 3.685,18 3.685,19 334.349,20 316,21 1.298,22 7.758,23 7.758,24 0.395,25 12,26 53.333,27 68.919,28 3.69,30 0.328,31 0.432,32 5.089,33 -0.2,34 4.121,35 6,36 69.593,37 15900,38 2,39 -0.445,40 -0.445,41 -0.632,42 -0.428,43 -0.445,44 -0.632,45 4.666,47 3.901,48 1.221,49 8.118,50 56,51 1.048,52 -0.287,53 4,54 4,55 0.052,57 2.497,58 2.95,59 2.95,60 18.518,61 5.574,62 17.5,63 12,64 3.7,65 18.907,68 4,69 4.262}
{0 CHEMBL101266,1 3.523,2 1,3 1,6 -0.095,8 0.682,11 1,14 -0.014,16 0.065,17 3.1,18 3.1,19 244.741,20 226,21 -0.924,22 5.05,23 5.05,25 10,26 33.167,27 42.683,28 3.195,30 0.282,31 0.335,32 4.358,34 3.657,35 1,36 59.469,37 2865,38 1,45 3.437,47 3.399,48 -1.114,49 5.609,50 26,51 -1.688,53 1,54 1,55 -0.041,58 2.462,59 2.462,60 7.845,61 4.972,62 7.5,63 10,64 3.459,65 17.906,68 2,69 4.301}
{0 CHEMBL101439,1 3.763,2 1,3 1,6 -0.121,8 0.659,11 1,14 -0.019,16 0.082,17 3.1,18 3.1,19 191.505,20 178,21 -0.929,22 5.05,23 5.05,24 0.02,25 10,26 27.167,27 42.683,28 3.195,30 0.152,31 0.16,32 4.306,34 3.657,35 1,36 59.469,37 1947,38 1,45 3.437,47 3.493,48 -1.193,49 5.609,50 24.5,51 -1.688,53 1,54 1,55 0.011,58 2.462,59 2.462,60 7.845,61 4.855,62 7.25,63 10,64 3.459,65 9.999,68 2,69 4.975}
{0 CHEMBL101879,1 8.878,2 2,3 2,6 -0.174,7 1,8 0.698,14 0.003,15 1,16 0.38,17 3.669,18 3.669,19 351.585,20 330,21 1.479,22 7.765,23 7.765,24 0.223,25 12,26 49.444,27 68.919,28 3.674,30 0.296,31 0.377,32 4.94,33 -0.358,34 4.109,35 6,36 69.593,37 15779,38 2,39 -0.489,40 -0.576,41 -1.287,42 -0.451,43 -0.489,44 -1.287,45 4.555,47 3.915,48 1.077,49 7.885,50 51.333,51 1.007,52 -0.518,53 4,54 4,55 0.023,56 3,57 2.509,58 2.913,59 2.913,60 16.518,61 5.48,62 16.75,63 12,64 3.7,65 18.153,68 4,69 4.832}
{0 CHEMBL101885,1 7.53,2 2,3 2,6 -0.464,8 0.781,11 1,12 1,13 4.891,14 -0.1,15 1,16 0.205,17 3.216,18 3.216,19 316.574,20 294,21 0.536,22 5.964,23 5.964,24 0.179,25 6,26 43.667,27 93.591,28 3.398,30 0.784,31 0.665,32 4.71,33 -1.341,34 3.958,35 5,36 119.41,37 6447,38 4,39 -1.637,40 -1.902,41 -4.581,42 -1.465,43 -1.637,44 -4.581,45 3.978,47 3.677,48 0.193,49 6.737,50 37.5,51 -0.179,52 -1.398,53 4,54 4,55 -0.017,57 1.423,58 2.664,59 2.664,60 11.284,61 5.329,62 12.5,63 7,64 3,65 25.916,69 4.998}
{0 CHEMBL106516,6 0.053,8 0.577,14 0.149,16 0.177,17 2.81,18 2.81,19 211.439,20 192,21 0.358,22 3.3,23 3.3,24 0.221,26 37.5,27 125.263,28 2.707,30 0.294,31 0.417,32 4.58,34 3.638,35 3,36 68.738,37 4082,45 3.674,47 3.609,48 -0.447,49 6.036,50 29.5,51 -0.803,53 5,54 5,55 0.003,58 1.678,59 1.678,60 10.268,61 5.1,62 7.5,63 2,64 1.585,65 19.105,68 2,69 6.398}
{0 CHEMBL112139,1 4.241,2 1,3 1,6 -0.239,8 0.6,14 -0.101,16 0.035,17 2.564,18 2.564,19 117.474,20 110,21 -1.357,22 4.963,23 4.963,25 6,26 20.5,27 18.011,28 3.232,30 0.092,31 0.068,32 4.169,34 3.313,35 2,36 34.796,37 863,45 3.297,47 3.464,48 -1.519,49 5.331,50 21,51 -2,53 1,54 1,55 0.018,58 2.481,59 2.481,60 7.56,61 4.564,62 6,63 6,64 2.807,65 3.762,68 3,69 4.523}
{0 CHEMBL112198,1 4.303,2 1,3 1,6 -0.378,7 1,8 0.667,9 1,10 1,11 2,12 2,13 10.477,14 -0.21,16 0.324,17 3.109,18 3.109,19 301.046,20 284,21 1.168,22 6.878,23 6.878,24 0.368,25 6,26 46.833,27 18.011,28 3.526,29 1,30 0.406,31 0.511,32 4.875,33 -0.776,34 3.954,35 3,36 71.712,37 11540,38 3,39 -1,40 -1,41 -2.188,42 -0.942,43 -1,44 -2.188,45 4.359,47 3.847,48 1.077,49 7.445,50 46.5,51 0.404,52 -0.784,53 1,54 1,55 0.063,57 1.777,58 2.698,59 2.698,60 15.079,61 5.462,62 14,63 7,64 3,65 20.63,68 1,69 4}
{0 CHEMBL112246,1 4.269,2 1,3 1,6 -0.403,7 1,8 0.675,9 1,10 1,11 2,12 2,13 10.173,14 -0.225,16 0.288,17 3.109,18 3.109,19 297.438,20 280,21 1.077,22 6.819,23 6.819,24 0.377,25 6,26 45.333,27 18.011,28 3.52,29 1,30 0.445,31 0.539,32 4.842,33 -0.784,34 3.953,35 3,36 71.712,37 10597,38 3,39 -1,40 -1,41 -2.973,42 -0.946,43 -1,44 -2.973,45 4.29,47 3.845,48 0.936,49 7.303,50 44.5,51 0.403,52 -0.798,53 1,54 1,55 0.064,57 1.618,58 2.69,59 2.69,60 14.372,61 5.409,62 13.5,63 7,64 3,65 19.839,68 1,69 4.194}
{0 CHEMBL112247,1 4.24,2 1,3 1,6 -0.36,8 0.667,9 1,11 1,12 1,13 4.989,14 -0.174,16 0.165,17 3.107,18 3.107,19 251.072,20 236,21 1,22 6.074,23 6.074,24 0.233,25 6,26 40.167,27 18.011,28 3.378,29 1,30 0.354,31 0.39,32 4.712,33 -1,34 3.905,35 3,36 71.712,37 7631,38 3,39 -1.114,40 -1.5,41 -3,42 -1.079,43 -1.114,44 -3,45 4.137,47 3.84,48 0.402,49 6.992,50 39.5,51 0.202,52 -1.047,53 1,54 1,55 0.059,56 2,57 1.273,58 2.447,59 2.447,60 12.795,61 5.29,62 12,63 7,64 3,65 16.291,68 1,69 4}
{0 CHEMBL112747,1 4.312,2 1,3 1,6 -0.221,7 1,8 0.652,9 1,10 1,11 1,12 1,13 5.209,14 -0.092,16 0.199,17 3.674,18 3.674,19 318.692,20 300,21 1.303,22 6.979,23 6.979,24 0.292,25 12,26 50,27 18.011,28 3.625,29 1,30 0.284,31 0.423,32 4.935,33 -0.394,34 4.082,35 3,36 76.417,37 15688,38 1,39 -0.752,40 -0.986,41 -1.61,42 -0.722,43 -0.752,44 -1.61,45 4.494,47 3.915,48 1.077,49 7.708,50 49.5,51 1,52 -0.57,53 1,54 1,55 0.06,56 2,57 2,58 2.816,59 2.816,60 16.071,61 5.423,62 15,63 13,64 3.807,65 18.741,68 1,69 4}
{0 CHEMBL112866,1 4.307,2 1,3 1,6 -0.221,7 1,8 0.656,9 1,10 1,11 1,12 1,13 5.208,14 -0.081,16 0.252,17 3.674,18 3.674,19 380.784,20 356,21 1.303,22 7.01,23 7.01,24 0.379,25 12,26 53.778,27 18.011,28 3.774,29 1,30 0.341,31 0.497,32 4.96,33 -0.257,34 4.082,35 3,36 76.417,37 20689,38 1,39 -0.581,40 -0.691,41 -1.293,42 -0.555,43 -0.581,44 -1.293,45 4.555,47 3.915,48 1.077,49 7.829,50 51.833,51 1,52 -0.402,53 1,54 1,55 0.03,56 2,57 2,58 3.113,59 3.113,60 16.941,61 5.468,62 15.75,63 13,64 3.807,65 22.369,68 1,69 4.444}
{0 CHEMBL113438,6 -0.025,8 0.563,14 0.001,16 0.058,17 2.199,18 2.199,19 93.955,20 88,21 -0.638,22 3.362,23 3.362,24 0.026,26 22.5,27 32.897,28 2.674,30 0.136,31 0.144,32 4.301,34 3.191,35 2,36 2.328,37 1113,45 3.561,47 3.667,48 -1.005,49 5.861,50 25,51 -1.362,53 2,54 2,55 -0.004,58 1.668,59 1.668,60 8.812,61 4.793,62 6.75,63 1,64 1,65 7.016,68 3,69 5.319}
{0 CHEMBL113793,1 3.786,2 1,3 1,6 -0.173,7 1,8 0.639,9 1,10 1,11 1,12 1,13 4.875,14 -0.111,16 0.028,17 2.544,18 2.544,19 139.255,20 130,21 -1.415,22 2.601,23 2.601,25 6,26 21.833,27 32.897,28 2.671,29 1,30 0.106,31 0.154,32 4.182,34 3.293,35 2,36 28.557,37 1034,45 3.146,47 3.322,48 -2,49 5.005,50 20,53 2,54 2,55 0.005,58 1.75,59 1.75,60 6.69,61 4.539,62 5.75,63 6,64 2.807,65 7.007,68 1,69 6}
{0 CHEMBL114500,1 4.301,2 1,3 1,6 -0.205,7 1,8 0.65,9 1,10 1,11 1,12 1,13 5.205,14 -0.088,16 0.301,17 3.674,18 3.674,19 372.606,20 348,21 1.844,22 7.101,23 7.101,24 0.298,25 12,26 58.167,27 18.011,28 3.942,29 1,30 0.334,31 0.461,32 5.043,33 0.194,34 4.083,35 4,36 93.019,37 22374,38 1,39 -0.533,40 -0.649,41 -1.07,42 -0.513,43 -0.533,44 -1.07,45 4.612,47 3.926,48 1.303,49 7.944,50 54,51 1.077,52 -0.276,53 1,54 1,55 0.051,56 4,57 2.241,58 3.249,59 3.249,60 17.648,61 5.483,62 16.25,63 14,64 3.907,65 24.573,68 1,69 4}
{0 CHEMBL114551,6 0.057,8 0.571,14 0.135,16 0.205,17 2.71,18 2.71,19 215.018,20 196,21 0.094,22 3.561,23 3.561,24 0.302,26 39,27 125.263,28 2.814,30 0.3,31 0.34,32 4.631,34 3.55,35 3,36 71.066,37 4865,45 3.78,47 3.721,48 -0.205,49 6.237,50 31.5,51 -0.425,53 5,54 5,55 0.007,58 1.804,59 1.804,60 10.975,61 5.167,62 8,63 2,64 1.585,65 19.171,68 1,69 4.469}
{0 CHEMBL11471,6 -0.05,8 0.583,14 0.03,16 0.155,17 2.709,18 2.709,19 173.709,20 156,21 -0.486,22 3.246,23 3.246,24 0.191,26 35.667,27 125.263,28 2.701,30 0.271,31 0.358,32 4.545,34 3.549,35 3,36 71.066,37 2843,45 3.558,47 3.661,48 -0.805,49 5.8,50 27.5,51 -1.203,53 5,54 5,55 -0.087,58 1.668,59 1.668,60 9.56,61 5.085,62 7,63 2,64 1.585,65 18.351,68 2,69 5.222}
{0 CHEMBL1185460,1 10.497,2 3,3 3,6 0.02,7 2,8 0.625,14 -0.009,15 1,16 0.44,17 2.99,18 2.99,19 281.447,20 258,21 0.618,22 5.183,23 5.183,24 0.283,25 5,26 46.833,27 117.131,28 3.55,30 0.469,31 0.513,32 4.873,33 -1.198,34 3.74,35 8,36 82.044,37 9690,38 2,39 -1.483,40 -1.802,41 -3.476,42 -1.413,43 -1.483,44 -3.476,45 4.139,47 3.833,48 0.317,49 6.985,50 41,51 0.011,52 -1.385,53 6,54 6,55 -0.001,56 1,57 1,58 2.71,59 2.71,60 13.38,61 5.307,62 11.25,63 7,64 3,65 20.701,68 4,69 4}
{0 CHEMBL1221607,6 0.066,8 0.647,14 0.151,16 0.111,17 3.577,18 3.577,19 297.361,20 278,21 0.618,22 5.896,23 5.896,24 0.099,25 11,26 41,27 50.908,28 3.501,30 0.342,31 0.371,32 4.65,33 -1.156,34 4.059,35 3,36 20.339,37 7291,39 -1.492,40 -1.928,41 -3.774,42 -1.281,43 -1.492,44 -3.774,45 4.063,46 2,47 3.823,48 0.382,49 6.885,50 37,51 0.108,52 -1.549,53 3,54 3,55 0.023,57 1.361,58 2.806,59 2.806,60 11.828,61 5.138,62 11,63 12,64 3.7,65 18.731,68 4,69 5.602}
{0 CHEMBL1221608,6 -0.062,7 1,8 0.674,11 1,14 0.024,16 0.62,17 3.697,18 3.697,19 442.529,20 410,21 1.52,22 7.248,23 7.248,24 0.562,25 11,26 64.5,27 68.919,28 3.739,30 0.963,31 0.956,32 5.038,33 -0.04,34 4.155,35 4,36 50.188,37 21726,39 -0.586,40 -0.69,41 -1.637,42 -0.54,43 -0.586,44 -1.637,45 4.498,46 3,47 3.919,48 1.035,49 7.722,50 53,51 0.857,52 -0.4,53 4,54 4,55 -0.003,56 1,57 2.343,58 3.082,59 3.082,60 16.397,61 5.574,62 15.5,63 13,64 3.807,65 41.753,68 3,69 5.31}
{0 CHEMBL1221657,6 -0.003,7 1,8 0.657,14 0.081,16 0.472,17 3.796,18 3.796,19 408.07,20 380,21 1.924,22 9.648,23 9.648,24 0.433,25 12,26 64.917,27 83.805,28 4.165,30 0.54,31 0.687,32 5.132,33 0.268,34 4.275,35 5,36 50.188,37 24884,38 1,39 -0.204,40 -0.243,41 -0.513,42 -0.184,43 -0.204,44 -0.513,45 4.723,47 3.966,48 1.314,49 8.181,50 59,51 1.077,52 0.101,53 5,54 5,55 0.017,56 2,57 2.721,58 3.384,59 3.384,60 19.018,61 5.651,62 17.75,63 14,64 3.907,65 35.622,68 7,69 4}
{0 CHEMBL1221658,6 -0.112,7 2,8 0.655,14 -0.016,16 0.623,17 3.821,18 3.821,19 454.052,20 422,21 2.225,22 9.655,23 9.655,24 0.45,25 12,26 70.917,27 32.897,28 4.195,30 0.52,31 0.67,32 5.194,33 0.524,34 4.284,35 5,36 48.779,37 30362,38 2,39 0.117,40 0.129,41 0.226,42 0.113,43 0.117,44 0.226,45 4.825,47 3.96,48 1.854,49 8.404,50 63,51 1.485,52 0.284,53 2,54 2,55 0.039,56 5,57 2.949,58 3.45,59 3.45,60 20.596,61 5.679,62 19,63 15,64 4,65 38.204,68 4,69 4}
{0 CHEMBL1221659,1 4.217,2 1,3 1,6 0.026,8 0.607,14 0.061,16 0.234,17 3.795,18 3.795,19 310.144,20 286,21 1.469,22 6.713,23 6.713,24 0.117,25 12,26 52,27 50.908,28 3.871,30 0.243,31 0.216,32 4.916,33 -0.42,34 4.16,35 4,36 63.237,37 13799,39 -1,40 -1.207,41 -2.473,42 -0.98,43 -1,44 -2.473,45 4.366,47 3.937,48 1,49 7.442,50 45,51 0.402,52 -0.917,53 3,54 3,55 -0.002,56 2,57 1.709,58 3.171,59 3.171,60 15.242,61 5.319,62 12.75,63 14,64 3.907,65 21.727,68 6,69 5.131}
{0 CHEMBL1221660,1 4.216,2 1,3 1,6 -0.359,8 0.671,9 1,11 1,12 1,13 4.987,14 -0.147,16 0.291,17 3.109,18 3.109,19 313.229,20 292,21 1.077,22 6.537,23 6.537,24 0.352,25 6,26 43.944,27 18.011,28 3.49,29 1,30 0.445,31 0.546,32 4.743,33 -0.795,34 3.951,35 3,36 71.712,37 10530,38 3,39 -1.095,40 -1.397,41 -3,42 -1.033,43 -1.095,44 -3,45 4.216,47 3.839,48 0.407,49 7.152,50 41.833,51 0.226,52 -1.041,53 1,54 1,55 0.027,57 1.356,58 2.647,59 2.647,60 13.665,61 5.342,62 12.75,63 7,64 3,65 19.811,68 2,69 4}
{0 CHEMBL1221702,6 0.032,8 0.646,10 1,11 1,12 1,13 5.583,14 0.086,16 0.046,17 2.757,18 2.757,19 197.349,20 186,21 -0.581,22 5.541,23 5.541,25 5,26 26.167,27 32.897,28 3.293,30 0.136,31 0.167,32 4.308,34 3.493,35 2,36 2.328,37 2154,45 3.568,46 1,47 3.587,48 -0.895,49 5.897,50 26,51 -1.381,53 2,54 2,55 0.059,58 2.321,59 2.321,60 8.552,61 4.784,62 7.75,63 6,64 2.807,65 10.029,68 1,69 7.097}
{0 CHEMBL1221703,6 0.022,8 0.625,10 1,11 1,12 1,13 5.64,14 0.069,16 0.06,17 2.875,18 2.875,19 205.521,20 194,21 -0.067,22 5.642,23 5.642,24 0.045,25 5,26 29.167,27 32.897,28 3.226,30 0.224,31 0.19,32 4.442,33 -1.745,34 3.629,35 2,36 2.328,37 2960,39 -1.925,40 -2.499,41 -5.568,42 -1.775,43 -1.925,44 -5.568,45 3.778,46 1,47 3.714,48 -0.425,49 6.313,50 30,51 -0.75,52 -1.877,53 2,54 2,55 0.069,57 0.49,58 2.27,59 2.27,60 9.966,61 4.915,62 8.75,63 6,64 2.807,65 11.272,68 2,69 6.699}
{0 CHEMBL1221704,6 0.011,7 1,8 0.663,10 2,11 2,12 2,13 11.709,14 0.055,16 0.148,17 3.916,18 3.916,19 345.39,20 328,21 1.537,22 7.139,23 7.139,24 0.156,25 11,26 47.167,27 50.908,28 3.66,30 0.332,31 0.372,32 4.899,33 -0.182,34 4.277,35 3,36 2.328,37 16062,39 -0.544,40 -0.634,41 -1.433,42 -0.488,43 -0.544,44 -1.433,45 4.501,46 1,47 3.94,48 1.172,49 7.716,50 49.5,51 0.939,52 -0.329,53 3,54 3,55 0.067,57 2.324,58 2.917,59 2.917,60 15.648,61 5.412,62 15.25,63 12,64 3.7,65 18.943,68 3,69 4.301}
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{0 CHEMBL1800525,1 4.222,2 1,3 1,6 -0.258,7 1,8 0.615,9 1,10 2,11 2,12 2,13 10.368,14 -0.09,16 0.162,17 2.615,18 2.615,19 217.453,20 206,21 0.123,22 3.53,23 3.53,24 0.05,25 6,26 28.333,28 2.917,29 1,30 0.301,31 0.195,32 4.436,34 3.369,35 1,36 28.557,37 2690,45 3.667,47 3.407,48 -0.293,49 6.114,50 28.5,51 -0.991,55 0.086,58 2.087,59 2.087,60 9.682,61 4.797,62 8,63 6,64 2.807,65 9.237,69 4}
{0 CHEMBL1800526,1 13.133,2 3,3 3,5 1,6 -0.254,7 1,8 0.675,9 2,10 1,11 1,12 1,13 5.189,14 -0.074,16 0.245,17 3.67,18 3.67,19 347.318,20 326,21 0.937,22 6.533,23 6.533,24 0.157,25 16,26 42.75,27 16.786,28 3.69,29 2,30 0.25,31 0.255,32 4.765,33 -0.835,34 4.068,35 4,36 77.942,37 13236,39 -0.883,40 -1.248,41 -2.514,42 -0.817,43 -0.883,44 -2.514,45 4.296,47 3.92,48 0.715,49 7.307,50 42.75,51 0.571,52 -1.031,53 1,54 1,55 0.002,56 3,57 1.743,58 3.126,59 3.126,60 13.949,61 5.227,62 13.5,63 16,64 4.087,65 14.37,69 4.06}
{0 CHEMBL1800527,1 13.16,2 3,3 3,5 1,6 -0.311,7 1,8 0.69,9 1,10 2,11 2,12 2,13 10.297,14 -0.167,16 0.309,17 3.67,18 3.67,19 331.474,20 314,21 1.109,22 6.867,23 6.867,24 0.176,25 16,26 45.5,27 16.786,28 3.739,29 1,30 0.303,31 0.322,32 4.877,33 -0.451,34 4.068,35 4,36 66.171,37 13303,38 1,39 -0.803,40 -1.02,41 -1.975,42 -0.737,43 -0.803,44 -1.975,45 4.364,47 3.921,48 0.937,49 7.448,50 46,51 0.636,52 -0.856,53 1,54 1,55 0.068,56 3,57 1.757,58 3.172,59 3.172,60 14.656,61 5.343,62 14.5,63 16,64 4.087,65 16.33,68 1,69 4}
{0 CHEMBL1800528,1 13.221,2 3,3 3,5 1,6 -0.253,7 1,8 0.675,9 2,10 1,11 1,12 1,13 5.197,14 -0.11,16 0.216,17 3.67,18 3.67,19 293.7,20 278,21 0.937,22 6.704,23 6.704,24 0.11,25 16,26 42,27 16.786,28 3.645,29 2,30 0.246,31 0.206,32 4.805,33 -0.952,34 4.069,35 4,36 77.942,37 10564,39 -1,40 -1.382,41 -2.833,42 -0.93,43 -1,44 -2.833,45 4.298,47 3.922,48 0.738,49 7.313,50 43,51 0.624,52 -1,53 1,54 1,55 0.065,56 2,57 1.744,58 3.046,59 3.046,60 13.949,61 5.25,62 13.5,63 16,64 4.087,65 13.424,68 2,69 4.34}
{0 CHEMBL1800529,1 13.47,2 3,3 3,5 1,6 -0.24,7 1,8 0.667,9 1,10 1,11 1,12 1,13 5.21,14 -0.103,16 0.209,17 3.67,18 3.67,19 302.52,20 286,21 0.937,22 6.852,23 6.852,24 0.118,25 16,26 43.667,27 16.786,28 3.741,29 1,30 0.247,31 0.206,32 4.851,33 -0.411,34 4.069,35 4,36 66.171,37 11365,39 -0.794,40 -1,41 -1.943,42 -0.73,43 -0.794,44 -1.943,45 4.367,47 3.923,48 0.921,49 7.455,50 45,51 0.624,52 -0.955,53 1,54 1,55 0.065,56 3,57 1.746,58 3.192,59 3.192,60 14.82,61 5.309,62 14,63 16,64 4.087,65 14.177,68 3,69 4}
{0 CHEMBL1800532,1 13.453,2 3,3 3,5 1,6 -0.19,7 2,8 0.661,9 2,10 2,11 2,12 2,13 11.228,14 -0.09,16 0.309,17 3.67,18 3.67,19 402.27,20 382,21 1.459,22 7.034,23 7.034,24 0.184,25 22,26 58.167,27 16.786,28 3.897,29 2,30 0.293,31 0.316,32 5.12,33 0.623,34 4.069,35 4,36 77.942,37 28562,39 0.424,40 0.478,41 0.62,42 0.361,43 0.424,44 0.62,45 4.775,47 3.945,48 1.388,49 8.284,50 60,51 1.343,52 0.204,53 1,54 1,55 0.067,56 4,57 2.689,58 3.444,59 3.444,60 19.184,61 5.578,62 18.5,63 22,64 4.524,65 19.522,68 1,69 4.18}
{0 CHEMBL1800533,1 13.512,2 3,3 3,5 1,6 -0.218,7 1,8 0.652,9 2,10 1,11 1,12 1,13 5.227,14 -0.092,16 0.289,17 3.67,18 3.67,19 306.203,20 290,21 1.356,22 6.966,23 6.966,24 0.155,25 16,26 46.5,27 16.786,28 3.749,29 2,30 0.241,31 0.247,32 4.925,33 -0.401,34 4.068,35 4,36 77.942,37 13885,39 -0.632,40 -0.771,41 -1.374,42 -0.609,43 -0.632,44 -1.374,45 4.49,47 3.922,48 0.937,49 7.706,50 49,51 0.689,52 -0.514,53 1,54 1,55 0.064,56 3,57 2.2,58 3.179,59 3.179,60 16.071,61 5.388,62 15,63 16,64 4.087,65 14.752,68 1,69 4.06}
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{0 CHEMBL1801060,1 13.434,2 3,3 3,5 1,6 -0.174,8 0.702,9 2,14 -0.05,16 0.396,17 4.142,18 4.142,19 435.414,20 408,21 1.629,22 8.449,23 8.449,24 0.449,25 16,26 61.167,27 18.011,28 3.843,29 2,30 0.564,31 0.404,32 5.034,33 0.3,34 4.487,35 5,36 107.792,37 21550,38 3,45 4.677,47 4.002,48 1.502,49 8.146,50 57,51 1.348,52 0.024,53 1,54 1,55 0.053,56 2,57 2.618,58 3.229,59 3.229,60 17.673,61 5.579,62 18.25,63 18,64 4.248,65 31.483,67 2.019,68 1,69 4.585}
{0 CHEMBL1801061,1 13.285,2 3,3 3,5 1,6 -0.203,8 0.683,9 2,14 -0.076,16 0.502,17 4.142,18 4.142,19 430.353,20 402,21 1.664,22 7.548,23 7.548,24 0.421,25 16,26 62.167,27 18.011,28 3.811,29 2,30 0.639,31 0.389,32 5.066,33 0.118,34 4.485,35 5,36 107.792,37 20563,38 3,39 -0.365,40 -0.439,41 -1.009,42 -0.353,43 -0.365,44 -1.009,45 4.676,47 3.998,48 1.502,49 8.145,50 57,51 1.376,52 -0.067,53 1,54 1,55 0.05,56 3,57 2.579,58 3.207,59 3.207,60 18.259,61 5.599,62 17.75,63 18,64 4.248,65 31.489,67 1.96,68 1,69 4}
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{0 CHEMBL1801473,1 9.153,2 2,3 2,4 1,5 1,6 -0.094,7 2,8 0.67,9 1,14 0.018,16 0.311,17 4.142,18 4.142,19 488.969,20 458,21 1.68,22 9.201,23 9.201,24 0.341,25 21,26 65.5,27 18.011,28 4.19,30 0.572,31 0.353,32 5.098,33 0.657,34 4.49,35 4,36 84.74,37 27638,38 1,39 0.168,40 0.203,41 0.428,42 0.156,43 0.168,44 0.428,45 4.785,47 4.003,48 1.502,49 8.366,50 60.5,51 1.419,52 0.302,53 1,54 1,55 0.05,56 3,57 2.965,58 3.864,59 3.864,60 19.25,61 5.612,62 18.75,63 23,64 4.585,65 29.439,67 2.064,68 1,69 4.824}
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