"molecule_id","GGI10","N.","DECC","ICR","HVcpx","IDE","Eta_C","P_VSA_s_3","AECC","ON0","Eig03_EA","SM11_AEA.bo.","C.027","Eig01_AEA.ed.","SpMax_AEA.ed.","SAtot","nCs","Uindex","Eig02_EA.ed.","SM11_AEA.dm.","S1K","MATS3i","X5v","Eta_L","SaasC","GGI1","piPC08","nCrs","SPI","Eig01_AEA.ri.","SpMax_AEA.ri.","Eig01_AEA.dm.","SpDiam_AEA.dm.","SpMax_AEA.dm.","SpDiam_EA.ed.","MSD","X4Av","Eig01_EA","SM09_AEA.bo.","SpDiam_EA","SpMax_EA","SpMin2_Bh.m.","Eig02_AEA.ed.","Eig03_AEA.bo.","X3Av","piPC10","GATS3i","piPC07","nN","MATS7v","GGI9","Eta_epsi","SpMax1_Bh.m.","Eig04_AEA.bo.","VAR","SM12_EA.bo.","JGI6","piPC06","CSI","SpMin2_Bh.e.","Eig01_EA.ed.","SM10_AEA.dm.","SpMax_EA.ed.","Xindex","piPC09","Eig06_AEA.dm.","Eig02_EA.bo.","SM12_AEA.ri.","GATS7v","nThiazoles","Eig07_AEA.bo.","X5Av","SM14_EA.bo.","X4v","SpMin2_Bh.v.","Eig03_AEA.ri.","SpMax1_Bh.v.","Eig06_AEA.bo.","GATS8v","S.107","C.009","nS","P_VSA_i_1","MATS5m","Eig03_EA.ed.","SM12_AEA.dm.","SpMin2_Bh.p.","Eig05_AEA.ri.","VvdwMG","Vx","SM14_EA.ed.","SpMax1_Bh.i.","P_VSA_m_4","SpMax2_Bh.m.","ON1","H.049","Vindex","SpMax5_Bh.p.","SM08_EA.bo.","Eig01_AEA.bo.","SpMax_AEA.bo.","X0","SM11_EA.bo.","BLI","CATS2D_06_AL","SM15_EA.ed.","X1Av","Eig02_EA","SM10_AEA.bo.","MATS8p","Sv","SpMax6_Bh.v.","P_VSA_MR_8","LPRS","Xu","Eig01_EA.bo.","SM11_AEA.ri.","SpDiam_EA.bo.","SpMax_EA.bo.","SpMin3_Bh.m.","NaaS","SpMax8_Bh.s.","Eig06_EA.bo.","TIE","SpMin6_Bh.i.","nHM","PHI","Eig04_EA","SM12_AEA.bo.","MATS7p","MW","SpDiam_AEA.ri.","P_VSA_e_3","SpMax7_Bh.p.","UNIP","pXC50"
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{0 CHEMBL1082416,1 0.177,2 5.3,3 2.015,4 3.048,5 3.606,6 3.781,7 31.751,8 30.887,9 12.548,10 16.167,11 2.836,12 2.836,14 6.768,15 6.768,16 605.565,17 6,18 49.566,19 9.165,20 9.165,21 22.516,22 0.047,23 2.89,24 8.325,25 3.379,26 6,27 6.581,28 5,29 16.409,30 4.16,31 4.16,32 3.589,33 5.589,34 3.589,35 18.538,36 7.366,37 0.05,38 3.215,39 3.215,40 5.215,41 3.215,42 1.956,43 6.211,44 4.08,45 0.093,46 7.172,47 1.005,48 6.219,49 3,50 -0.048,51 0.241,52 35.986,53 4.053,54 3.705,55 145,56 16.971,57 0.02,58 5.896,59 838,60 1.815,61 10.929,62 10.929,63 10.929,64 0.278,65 6.902,66 2.592,67 3.676,68 3.676,69 1.067,71 2.985,72 0.028,73 19.625,74 4.072,75 1.999,76 3.771,77 3.941,78 3.206,79 1.006,84 0.061,85 9.037,86 9.037,87 2.016,88 3.267,89 217.765,90 523.106,91 33.652,92 4.048,93 39.149,94 3.834,95 6.861,97 0.175,98 3.158,99 11.779,100 4.357,101 4.357,102 21.957,103 15.526,104 0.935,105 7,106 36.005,107 0.312,108 2.915,109 2.915,110 -0.061,111 35.502,112 3.015,114 161.967,115 29.275,116 3.946,117 3.946,118 6.946,119 3.946,120 1.881,122 4.523,123 2.228,124 75.379,125 1.102,126 1,127 7.158,128 2.536,129 2.536,130 -0.062,131 451.95,132 5.263,133 36.45,134 2.941,135 136,136 6.155}
{0 CHEMBL1082417,1 0.169,2 5.4,3 2.156,4 3.118,5 3.683,6 3.87,7 29.575,8 20.248,9 13.344,10 16.667,11 2.707,12 2.707,14 6.768,15 6.768,16 610.88,17 6,18 52.079,19 9.148,20 9.148,21 22.767,22 -0.027,23 2.755,24 7.598,25 4.018,26 6.5,27 6.779,28 5,29 16.842,30 4.16,31 4.16,32 3.589,33 5.589,34 3.589,35 18.538,36 7.794,37 0.048,38 3.215,39 3.215,40 5.215,41 3.215,42 2.014,43 6.21,44 4.05,45 0.089,46 7.425,47 1.051,48 6.354,49 3,50 -0.004,51 0.264,52 35.319,53 4.053,54 3.846,55 162,56 17.07,57 0.02,58 5.998,59 918,60 1.895,61 10.929,62 10.929,63 10.929,64 0.269,65 7.116,66 2.591,67 3.663,68 3.663,69 1.007,71 3.205,72 0.026,73 19.701,74 3.854,75 2.012,76 3.661,77 3.944,78 3.402,79 1.035,84 0.064,85 8.368,86 8.368,87 2.016,88 3.347,89 224.171,90 538.738,91 33.598,92 4.05,93 39.149,94 3.868,95 7.083,97 0.168,98 3.166,99 11.93,100 4.356,101 4.356,102 22.665,103 15.594,104 0.906,105 8,106 35.957,107 0.302,108 2.897,109 2.897,110 -0.084,111 36.26,112 3.055,114 169.862,115 30.244,116 3.945,117 3.945,118 6.945,119 3.945,120 1.903,122 4.523,123 2.694,124 76.159,125 1.136,126 1,127 7.131,128 2.534,129 2.534,130 -0.014,131 457.95,132 5.255,133 51.337,134 2.898,135 148,136 5.943}
{0 CHEMBL1082502,1 0.173,2 5.4,3 1.911,4 2.949,5 3.536,6 3.721,7 31.017,8 26.771,9 11.833,10 15.667,11 2.842,12 2.842,14 6.768,15 6.768,16 590.449,17 8,18 47.142,19 9.166,20 9.166,21 21.59,22 -0.008,23 2.732,24 8.323,25 3.527,26 6,27 6.568,28 7,29 15.999,30 4.16,31 4.16,32 3.589,33 5.589,34 3.589,35 18.538,36 7.096,37 0.053,38 3.215,39 3.215,40 5.215,41 3.215,42 1.916,43 6.211,44 4.082,45 0.096,46 7.146,47 1.038,48 6.207,49 3,50 -0.048,51 0.237,52 34.519,53 4.053,54 3.707,55 126,56 16.972,57 0.02,58 5.891,59 767,60 1.792,61 10.929,62 10.929,63 10.929,64 0.283,65 6.888,66 2.591,67 3.677,68 3.677,69 1.058,71 2.984,72 0.028,73 19.626,74 4.226,75 1.96,76 3.779,77 3.942,78 3.206,79 0.995,85 9.043,86 9.043,87 1.98,88 3.274,89 213.769,90 513.355,91 33.653,92 4.054,93 39.149,94 3.845,95 6.611,97 0.179,98 3.16,99 11.779,100 4.357,101 4.357,102 21.25,103 15.527,104 0.956,105 6,106 36.005,107 0.319,108 2.917,109 2.917,110 -0.054,111 34.787,112 3.019,114 154.678,115 28.425,116 3.946,117 3.946,118 6.946,119 3.946,120 1.86,122 4.279,123 2.229,124 71.874,125 1.241,126 1,127 6.651,128 2.537,129 2.537,130 -0.062,131 435.95,132 5.255,133 36.45,134 2.89,135 127,136 5.983}
{0 CHEMBL1082759,1 0.128,2 4.5,3 1.55,4 2.763,5 3.326,6 3.457,7 25.314,8 18.235,9 10.154,10 14.333,11 2.605,12 2.605,14 6.768,15 6.768,16 523.768,17 6,18 44.234,19 9.148,20 9.148,21 19.45,22 -0.018,23 2.365,24 6.656,25 2.716,26 6,27 6.364,28 5,29 15.886,30 4.16,31 4.16,32 3.589,33 5.589,34 3.589,35 18.538,36 6.002,37 0.049,38 3.215,39 3.215,40 5.215,41 3.215,42 1.902,43 6.21,44 3.971,45 0.093,46 6.89,47 1.032,48 5.981,49 2,50 0.015,51 0.208,52 29.605,53 4.061,54 3.649,55 104,56 16.895,57 0.021,58 5.702,59 554,60 1.774,61 10.929,62 10.929,63 10.929,64 0.363,65 6.661,66 2.568,67 3.599,68 3.599,69 0.994,71 2.825,72 0.028,73 19.547,74 3.202,75 1.94,76 3.555,77 3.938,78 3.205,79 0.996,84 0.075,85 8.363,86 8.363,87 1.955,88 3.085,89 184.331,90 441.528,91 33.591,92 4.033,93 78.297,94 3.936,95 5.75,97 0.235,98 3.045,99 11.708,100 4.356,101 4.356,102 18.845,103 15.442,104 0.935,105 5,106 35.952,107 0.312,108 2.894,109 2.894,110 -0.01,111 29.013,112 2.896,113 39.149,114 126.215,115 24.842,116 3.944,117 3.944,118 6.944,119 3.944,120 1.797,122 4.444,123 2.228,124 68.836,125 0.969,126 2,127 6.094,128 2.462,129 2.462,130 0.015,131 401.27,132 5.255,133 33.326,134 2.612,135 93,136 6.695}
{0 CHEMBL1082892,1 0.14,3 1.72,4 2.921,5 3.403,6 3.547,7 27.831,8 20.997,9 10.852,10 14.833,11 2.629,12 2.629,14 6.768,15 6.768,16 569.221,17 7,18 46.936,19 9.148,20 9.148,21 19.993,22 -0.024,23 2.566,24 7.442,25 5.445,26 6,27 6.398,28 5,29 16.407,30 4.162,31 4.162,32 3.587,33 5.587,34 3.587,35 18.538,36 6.32,37 0.053,38 3.215,39 3.215,40 5.215,41 3.215,42 2.024,43 6.21,44 3.993,45 0.099,46 6.95,47 1.073,48 6.035,50 -0.054,51 0.218,52 31.133,53 3.976,54 3.655,55 121,56 16.913,57 0.021,58 5.757,59 613,60 1.895,61 10.929,62 10.929,63 10.929,64 0.355,65 6.711,66 2.404,67 3.619,68 3.619,69 1.044,71 2.828,72 0.029,73 19.565,74 3.549,75 2.008,76 3.621,77 3.975,78 3.205,79 0.994,84 0.068,85 8.365,86 8.365,87 2.003,88 3.141,89 202.039,90 484.734,91 33.592,92 4.063,94 3.828,95 6.083,97 0.228,98 3.177,99 11.725,100 4.356,101 4.356,102 19.552,103 15.462,104 0.974,105 2,106 35.953,107 0.325,108 2.895,109 2.895,110 -0.043,111 32.949,112 3.013,114 133.348,115 25.761,116 3.945,117 3.945,118 6.945,119 3.945,120 1.893,122 4.024,123 2.228,124 68.552,125 1.125,127 6.299,128 2.482,129 2.482,130 -0.06,131 372.5,132 5.256,134 2.938,135 102,136 5.432}
{0 CHEMBL1083079,1 0.14,2 4,3 1.72,4 2.921,5 3.403,6 3.547,7 27.189,8 20.454,9 10.852,10 14.833,11 2.629,12 2.629,14 6.768,15 6.768,16 554.52,17 7,18 46.936,19 9.148,20 9.148,21 20.145,22 -0.019,23 2.39,24 7.285,25 3.541,26 6,27 6.398,28 5,29 16.407,30 4.16,31 4.16,32 3.589,33 5.589,34 3.589,35 18.538,36 6.32,37 0.05,38 3.215,39 3.215,40 5.215,41 3.215,42 1.957,43 6.21,44 3.993,45 0.094,46 6.95,47 1.057,48 6.035,49 2,50 -0.018,51 0.218,52 31.119,53 4.051,54 3.655,55 121,56 16.913,57 0.021,58 5.757,59 613,60 1.815,61 10.929,62 10.929,63 10.929,64 0.355,65 6.711,66 2.485,67 3.619,68 3.619,69 1.021,71 2.828,72 0.027,73 19.565,74 3.334,75 1.974,76 3.599,77 3.94,78 3.205,79 0.99,84 0.049,85 8.365,86 8.365,87 1.986,88 3.121,89 195.183,90 468.007,91 33.592,92 4.04,93 39.149,94 3.805,95 6.083,97 0.228,98 3.142,99 11.725,100 4.356,101 4.356,102 19.552,103 15.462,104 0.954,105 5,106 35.953,107 0.318,108 2.895,109 2.895,110 -0.035,111 31.239,112 2.954,114 133.348,115 25.761,116 3.945,117 3.945,118 6.945,119 3.945,120 1.865,122 4.203,123 2.228,124 72.682,125 1.05,126 1,127 6.423,128 2.482,129 2.482,130 -0.028,131 394.89,132 5.255,133 33.326,134 2.873,135 102,136 6.883}
{0 CHEMBL1083369,1 0.148,2 3.8,3 1.857,4 2.955,5 3.487,6 3.638,7 28.993,8 22.989,9 11.643,10 15.333,11 2.635,12 2.635,14 6.768,15 6.768,16 580.596,17 8,18 49.713,19 9.148,20 9.148,21 21.12,22 -0.017,23 2.496,24 7.785,25 3.591,26 6,27 6.434,28 5,29 16.918,30 4.16,31 4.16,32 3.589,33 5.589,34 3.589,35 18.538,36 6.667,37 0.051,38 3.215,39 3.215,40 5.215,41 3.215,42 1.981,43 6.21,44 3.997,45 0.095,46 6.988,47 1.052,48 6.075,49 2,50 0.002,51 0.238,52 32.419,53 4.051,54 3.656,55 138,56 16.914,57 0.021,58 5.778,59 681,60 1.825,61 10.929,62 10.929,63 10.929,64 0.346,65 6.736,66 2.501,67 3.621,68 3.621,69 1.001,71 2.83,72 0.028,73 19.567,74 3.535,75 1.983,76 3.606,77 3.941,78 3.205,79 1.044,84 0.021,85 8.366,86 8.366,87 1.991,88 3.133,89 204.775,90 491.412,91 33.592,92 4.042,93 39.149,94 3.81,95 6.333,97 0.22,98 3.155,99 11.727,100 4.356,101 4.356,102 20.259,103 15.464,104 0.972,105 5,106 35.953,107 0.324,108 2.895,109 2.895,110 -0.077,111 32.766,112 3.008,114 140.655,115 26.698,116 3.945,117 3.945,118 6.945,119 3.945,120 1.879,122 4.203,123 2.228,124 77.326,125 1.108,126 1,127 6.99,128 2.486,129 2.486,130 -0.012,131 408.92,132 5.255,133 33.326,134 2.891,135 112,136 6.625}
{0 CHEMBL1083370,1 0.169,2 3.8,3 1.755,4 2.923,5 3.428,6 3.603,7 29.575,8 17.92,9 10.964,10 15.667,11 2.759,12 2.759,14 6.768,15 6.768,16 584.352,17 6,18 49.693,19 9.149,20 9.149,21 21.12,22 -0.082,23 2.429,24 7.686,25 3.538,26 6.5,27 6.431,28 5,29 18.295,30 4.16,31 4.16,32 3.589,33 5.589,34 3.589,35 18.538,36 6.573,37 0.05,38 3.215,39 3.215,40 5.215,41 3.215,42 1.986,43 6.21,44 4.057,45 0.094,46 7.006,47 1.135,48 6.086,49 2,50 -0.066,51 0.237,52 32.419,53 4.052,54 3.68,55 114,56 16.957,57 0.02,58 5.809,59 640,60 1.835,61 10.929,62 10.929,63 10.929,64 0.349,65 6.759,66 2.59,67 3.665,68 3.665,69 1.069,71 2.843,72 0.027,73 19.612,74 3.436,75 1.989,76 3.733,77 3.942,78 3.206,79 0.922,84 0.03,85 8.398,86 8.398,87 1.996,88 3.227,89 204.775,90 491.412,91 33.606,92 4.044,93 39.149,94 3.82,95 6.194,97 0.223,98 3.149,99 11.763,100 4.356,101 4.356,102 20.422,103 15.511,104 0.961,105 5,106 35.964,107 0.32,108 2.901,109 2.901,110 0.029,111 32.766,112 2.971,114 140.374,115 26.613,116 3.945,117 3.945,118 6.945,119 3.945,120 1.876,122 4.208,123 2.228,124 78.463,125 1.063,126 1,127 6.656,128 2.522,129 2.522,130 -0.067,131 408.92,132 5.255,133 33.326,134 2.878,135 111,136 6.587}
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{0 CHEMBL1083673,1 0.186,2 3.6,3 2.307,4 3.234,5 3.751,6 3.955,7 30.304,8 21.105,9 14.121,10 17.167,11 2.656,12 2.656,14 6.768,15 6.768,16 627.788,17 6,18 54.654,19 9.148,20 9.148,21 23.344,22 -0.027,23 2.741,24 7.765,25 3.892,26 6.5,27 7.071,28 5,29 17.272,30 4.16,31 4.16,32 3.589,33 5.589,34 3.589,35 18.538,36 8.232,37 0.047,38 3.215,39 3.215,40 5.215,41 3.215,42 2.021,43 6.21,44 4.119,45 0.089,46 7.831,47 1.024,48 6.647,49 2,50 -0.02,51 0.248,52 35.319,53 4.053,54 3.926,55 179,56 17.221,57 0.016,58 6.248,59 1000,60 1.913,61 10.929,62 10.929,63 10.929,64 0.26,65 7.495,66 2.592,67 3.776,68 3.776,69 1.004,71 3.208,72 0.026,73 19.86,74 3.842,75 2.001,76 3.633,77 3.949,78 3.561,79 0.978,84 0.072,85 8.366,86 8.366,87 1.996,88 3.408,89 230.707,90 554.684,91 33.594,92 4.046,93 39.149,94 3.877,95 7.333,97 0.161,98 3.234,99 12.058,100 4.357,101 4.357,102 23.372,103 15.729,104 0.902,105 9,106 35.955,107 0.301,108 2.895,109 2.895,110 -0.002,111 37.239,112 3.138,114 177.849,115 31.204,116 3.947,117 3.947,118 6.947,119 3.947,120 1.908,122 4.523,123 2.79,124 79.413,125 1.221,126 1,127 7.365,128 2.53,129 2.53,130 -0.013,131 466.95,132 5.255,133 33.326,134 2.95,135 161,136 6.754}
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