"molecule_id","SaasC","Eig03_EA.bo.","SM13_AEA.ri.","CATS2D_03_PL","CATS2D_04_PL","MCD","piPC05","SM08_EA.bo.","Eig01_EA.bo.","MATS3e","RBF","SM11_AEA.ri.","SpDiam_EA.bo.","SpMax_EA.bo.","SpMin1_Bh.e.","SpMin1_Bh.i.","SpMin1_Bh.v.","SM09_EA.bo.","ATS7p","ATS8e","ATS8i","ATSC8i","ATSC8m","ATSC8p","LOC","ATSC3e","ATSC6s","SsNH2","SdNH","SpMax1_Bh.p.","ATSC3s","ATSC8e","piPC04","SM06_EA.bo.","ATS4m","ATS4p","ATS4v","ATS5e","ATS5m","ATS5p","ATS5v","ATS6e","ATS6i","ATS6m","ATS6p","ATS6s","ATS6v","ATS7m","ATS7s","ATS7v","ATS8m","ATS8p","ATS8v","ATSC4i","ATSC4m","ATSC5i","ATSC6i","ATSC6m","ATSC6p","ATSC7i","ATSC7m","ATSC7p","ATSC8v","Chi1_AEA.bo.","Chi1_AEA.dm.","Chi1_AEA.ed.","Chi1_AEA.ri.","Chi1_EA","Chi1_EA.bo.","Chi1_EA.ed.","Chi1_EA.ri.","Eig14_AEA.bo.","Eig15_EA.bo.","Eta_F","IDM","MAXDP","MWC04","Psi_e_0","Psi_e_1","RDSQ","SM02_EA.ed.","SssNH","X2","X2sol","X2v","X4v","ZM2MulPer","C.025","CATS2D_00_DD","CATS2D_00_DP","CATS2D_00_PP","CATS2D_02_DD","CATS2D_02_DP","CATS2D_02_PL","CATS2D_05_PL","MATS1s","N.066","N.074","NdNH","nN.C.N.","nRNH2","NsNH2","PCD","X1A","Eig07_AEA.bo.","Eig07_EA.bo.","P_VSA_LogP_5","Eig01_AEA.dm.","Eig01_EA.dm.","MATS1v","nRCONHR","O.058","PDI","SdO","SM07_EA.dm.","SM08_EA.dm.","SM09_EA.dm.","SM10_EA.dm.","SM11_EA.dm.","SM12_EA.dm.","SM13_EA.dm.","SM14_EA.dm.","SM15_EA.dm.","SpDiam_AEA.dm.","SpDiam_EA.dm.","SpMax_AEA.dm.","SpMax_EA.dm.","PW5","ATS8s","CIC3","Eig06_EA.ed.","GGI8","Rperim","SM15_AEA.dm.","SpMin6_Bh.e.","SpMax1_Bh.v.","SpMAD_EA.ri.","GNar","HNar","X0A","ATSC8s","DELS","ATSC6e","SpMAD_EA.bo.","SpMax1_Bh.e.","SpMax1_Bh.i.","CIC4","Eta_betaS_A","ATS1m","ATS1p","ATS1v","ATS2m","ATS2p","ATS2s","ATS2v","ATS3e","ATS3i","ATS3m","ATS3p","ATS3v","ATS4e","ATS4i","ATS5i","ATSC1i","ATSC1m","ATSC2i","ATSC2m","ATSC3i","ATSC3m","ATSC3p","ATSC4p","ATSC4v","ATSC5m","ATSC5p","ATSC5v","BBI","BLTA96","BLTD48","BLTF96","C.006","C.024","CATS2D_02_DA","CATS2D_05_DL","pXC50" {1 2.842,2 3.477,3 3.477,4 2,5 2,6 0.759,7 6.294,8 12.576,9 4.523,10 -0.137,11 0.1,12 4.523,13 7.523,14 4.523,15 2.085,16 2.069,17 2.149,18 13.806,19 3.988,20 4.634,21 4.86,22 1.292,23 21.118,24 8.253,25 0.674,26 0.178,27 43.332,28 5.646,29 7.706,30 4.068,31 34.025,32 0.253,33 5.657,34 9.884,35 3.928,36 3.982,37 3.929,38 4.67,39 3.976,40 3.971,41 3.933,42 4.636,43 4.813,44 4.004,45 3.981,46 5.919,47 3.954,48 3.93,49 5.924,50 3.932,51 3.831,52 3.916,53 3.84,54 1.381,55 21.949,56 1.326,57 1.322,58 19.238,59 7.455,60 1.386,61 21.592,62 7.688,63 11.208,64 15.844,65 15.844,66 15.844,67 15.844,68 15.844,69 11.383,70 5.704,71 16.286,72 1.447,73 -0.228,74 34.925,75 8.444,76 5.813,77 6.742,78 10.642,79 4.539,80 258.573,81 6.627,82 6.05,83 12.689,84 12.689,85 6.391,86 2.969,87 459.894,88 4,89 1,90 1,91 1,92 1,93 1,94 1,95 1,96 -0.182,97 1,98 1,99 1,100 1,101 1,102 1,103 3.995,104 0.441,105 2.989,106 2.158,107 84.808,108 3.583,109 1.058,110 0.087,112 1,113 1.036,114 12.813,116 1.431,118 1.512,120 1.6,122 1.691,124 5.583,125 2.117,126 3.583,127 1.058,128 0.103,129 5.799,130 0.442,131 5.898,132 0.325,133 22,134 5.898,135 1.176,136 4.069,137 1.448,138 2.111,139 2,140 0.697,141 40.571,142 27.195,143 0.252,144 2.077,145 4.117,146 4.139,147 0.34,148 0.647,149 3.6,150 3.551,151 3.547,152 3.944,153 3.919,154 5.658,155 3.892,156 4.652,157 4.836,158 3.994,159 4.033,160 3.988,161 4.699,162 4.909,163 4.88,164 0.733,165 7.91,166 1.112,167 12.786,168 1.363,169 19.131,170 7.611,171 7.995,172 10.35,173 21.828,174 8.066,175 10.567,176 44,177 -4.26,178 -4.2,179 -3.97,181 11,182 3,183 5,184 7.398} {0 CHEMBL104937,1 2.028,2 3.423,3 3.423,4 2,5 2,6 0.727,7 5.99,8 12.311,9 4.4,10 -0.087,11 0.077,12 4.4,13 7.4,14 4.4,15 2.082,16 2.066,17 2.144,18 13.53,19 3.358,20 3.911,21 4.16,22 0.572,23 10.969,24 4.676,25 0.797,26 0.091,27 31.322,28 5.488,29 7.46,30 4.06,31 27.003,32 0.048,33 5.362,34 9.628,35 3.542,36 3.701,37 3.616,38 4.329,39 3.443,40 3.56,41 3.484,42 4.138,43 4.331,44 3.327,45 3.442,46 5.403,47 3.374,48 3.084,49 5.183,50 3.246,51 2.933,52 3.208,53 3.08,54 1.022,55 18.048,56 0.878,57 0.738,58 12.802,59 5.039,60 0.702,61 12.912,62 4.915,63 6.57,64 11.85,65 11.85,66 11.85,67 11.85,68 11.85,69 8.48,70 4.193,71 11.97,72 0.535,73 -1.418,74 23.092,75 7.588,76 5.268,77 6.441,78 8.074,79 3.427,80 168.086,81 6.33,82 2.859,83 9.627,84 9.627,85 5.011,86 2.279,87 325.192,88 4,89 1,90 1,91 1,92 1,93 1,94 1,95 2,96 -0.182,97 1,98 1,99 1,100 1,101 1,102 1,103 3.323,104 0.443,105 2.811,106 1.859,107 45.946,108 3.576,109 1.058,110 0.113,112 1,113 1.029,114 12.268,116 1.43,118 1.512,120 1.6,122 1.691,124 5.576,125 2.117,126 3.576,127 1.058,128 0.097,129 4.846,130 0.615,131 3.628,132 0.148,133 16,134 3.628,135 0.933,136 4.058,137 1.476,138 2.07,139 1.941,140 0.706,141 14.339,142 19.15,143 0.111,144 2.098,145 4.102,146 4.121,147 0.324,148 0.602,149 3.307,150 3.336,151 3.312,152 3.647,153 3.706,154 5.377,155 3.658,156 4.409,157 4.589,158 3.689,159 3.813,160 3.745,161 4.446,162 4.664,163 4.561,164 0.52,165 6.613,166 0.779,167 10.457,168 1.007,169 15.726,170 6.618,171 6.83,172 8.962,173 16.915,174 6.366,175 8.381,176 33,177 -4.8,178 -4.71,179 -4.43,181 11,182 1,183 6,184 6.488} {0 CHEMBL1790541,1 1.703,2 3.459,3 3.459,4 1,5 1,6 0.397,7 6.188,8 12.429,9 4.13,10 0.037,11 0.161,12 4.13,13 7.13,14 4.13,15 1.949,16 1.928,17 2.052,18 13.496,19 4.94,20 5.869,21 6.11,22 3.693,23 84.232,24 27.229,25 1.263,26 0.916,27 212.115,28 5.55,29 7.573,30 3.938,31 140.177,32 1.822,33 5.749,34 9.947,35 4.772,36 4.806,37 4.754,38 5.745,39 4.765,40 4.812,41 4.753,42 5.739,43 5.962,44 4.757,45 4.875,46 6.838,47 4.802,48 4.803,49 6.939,50 4.859,51 4.813,52 4.975,53 4.876,54 3.185,55 72.204,56 3.203,57 3.312,58 72.51,59 23.41,60 3.559,61 79.312,62 25.94,63 38.992,64 29.936,65 29.936,66 29.936,67 29.936,68 29.936,69 24.271,70 10.726,71 30.677,72 2.914,73 1.847,74 73.842,75 10.415,76 7.003,77 7.339,78 21.743,79 9.34,80 611.149,81 7.239,82 5.645,83 24.588,84 24.588,85 14.143,86 6.437,87 827.674,88 3,89 1,90 1,91 1,92 1,93 1,94 1,95 1,96 -0.044,97 1,98 1,99 1,100 1,101 1,102 1,103 4.428,104 0.455,105 3.829,106 3.066,107 57.742,108 3.966,109 2.612,110 0.02,111 1,112 4,113 0.923,114 76.608,115 7.107,116 8.257,117 8.928,118 9.987,119 10.768,120 11.779,121 12.627,122 13.613,123 14.504,124 5.966,125 4.612,126 3.966,127 2.612,128 0.086,129 7.056,130 0.603,131 7.021,132 0.877,133 23,134 7.021,135 1.635,136 3.941,137 1.43,138 1.965,139 1.813,140 0.727,141 318.818,142 91.941,143 1.282,144 1.849,145 4.04,146 4.072,147 0.479,148 0.621,149 4.276,150 4.254,151 4.234,152 4.616,153 4.639,154 6.472,155 4.588,156 5.605,157 5.822,158 4.725,159 4.805,160 4.734,161 5.726,162 5.946,163 5.967,164 1.558,165 22.805,166 2.43,167 42.295,168 3.053,169 61.29,170 21.204,171 21.8,172 30.715,173 74.936,174 21.846,175 30.903,176 82,177 -4.45,178 -4.38,179 -4.13,180 2,181 12,182 3,183 10,184 4.013} {0 CHEMBL179941,1 6.483,2 3.559,3 3.559,4 2,5 2,6 0.793,7 6.274,8 12.599,9 4.395,10 -0.053,11 0.067,12 4.395,13 7.395,14 4.395,15 2.081,16 2.064,17 2.141,18 13.852,19 4.058,20 4.703,21 4.988,22 1.247,23 24.925,24 10.716,25 0.828,26 0.161,27 33.073,28 5.627,29 7.629,30 4.11,31 32.155,32 0.119,33 5.652,34 9.907,35 3.966,36 4.347,37 4.202,38 5.008,39 3.854,40 4.287,41 4.118,42 4.935,43 5.202,44 3.729,45 4.176,46 5.713,47 4,48 3.571,49 5.573,50 3.875,51 3.473,52 3.923,53 3.742,54 1.809,55 33.112,56 1.742,57 1.615,58 31.253,59 13.063,60 1.452,61 28.411,62 11.718,63 15.38,64 16.287,65 16.287,66 16.287,67 16.287,68 16.287,69 12.706,70 5.27,71 16.46,72 1.367,73 -0.328,74 25.509,75 8.389,76 2.629,77 6.905,78 10.738,79 4.688,80 267.963,81 6.88,83 13.31,84 13.31,85 8.772,86 4.615,87 388.27,88 7,89 1,90 1,91 1,92 1,93 1,94 1,95 2,96 -0.155,97 1,98 2,99 1,100 1,101 1,102 1,103 3.91,104 0.424,105 3.118,106 2.427,107 69.531,108 3.512,109 0.986,110 0.093,113 1.029,116 1.036,118 1.011,120 0.99,122 0.971,124 5.512,125 1.972,126 3.512,127 0.986,128 0.103,129 5.385,130 0.648,131 6.864,132 0.23,133 23,134 6.864,135 1.201,136 4.105,137 1.516,138 2.15,139 2,140 0.694,141 19.968,142 16.908,143 0.168,144 1.994,145 4.152,146 4.176,147 0.491,148 0.603,149 3.61,150 3.746,151 3.688,152 3.958,153 4.158,154 5.578,155 4.07,156 4.906,157 5.113,158 4.068,159 4.336,160 4.225,161 5.01,162 5.243,163 5.264,164 0.772,165 12.353,166 1.273,167 21.675,168 1.653,169 29.258,170 12.269,171 13.512,172 19.371,173 33.338,174 14.23,175 20.358,176 49,177 -6.28,178 -6.12,179 -5.68,180 1,181 9,183 4,184 7.276} {0 CHEMBL181595,1 4.689,2 3.451,3 3.451,4 2,5 2,6 0.786,7 6.23,8 12.52,9 4.512,10 -0.091,11 0.115,12 4.512,13 7.512,14 4.512,15 2.092,16 2.074,17 2.157,18 13.742,19 4.052,20 4.692,21 4.935,22 1.366,23 23.705,24 9.137,25 0.615,26 0.136,27 28.77,28 5.688,29 7.738,30 4.074,31 27.916,32 0.261,33 5.604,34 9.829,35 3.823,36 4.07,37 3.955,38 4.757,39 3.847,40 4.053,41 3.948,42 4.705,43 4.925,44 3.903,45 4.058,46 5.741,47 3.967,48 3.838,49 5.761,50 3.952,51 3.747,52 3.978,53 3.86,54 1.461,55 25.173,56 1.437,57 1.408,58 23.069,59 9.096,60 1.467,61 25.07,62 8.955,63 12.945,64 15.366,65 15.366,66 15.366,67 15.366,68 15.366,69 11.086,70 5.623,71 15.766,72 1.437,73 -0.342,74 30.171,75 8.335,76 2.738,77 6.688,78 10.269,79 4.307,80 243,81 6.547,82 3.318,83 12.16,84 12.16,85 6.676,86 3.253,87 404.134,88 5,89 1,90 1,91 1,92 1,93 1,94 1,95 1,96 -0.188,97 1,98 1,99 1,100 1,101 1,102 1,103 4.007,104 0.442,105 2.92,106 2.089,107 85.237,108 3.205,109 0.6,110 0.076,113 1.034,116 0.034,118 0.012,120 0.004,122 0.002,124 5.205,125 1.2,126 3.205,127 0.6,128 0.102,129 5.715,130 0.587,131 5.898,132 0.254,133 22,134 5.898,135 1.183,136 4.072,137 1.441,138 2.137,139 2.049,140 0.691,141 39.042,142 17.189,143 0.182,144 2.055,145 4.119,146 4.142,147 0.49,148 0.625,149 3.56,150 3.595,151 3.565,152 3.887,153 3.976,154 5.569,155 3.916,156 4.707,157 4.91,158 3.917,159 4.105,160 4.014,161 4.767,162 5.002,163 5.005,164 0.728,165 9.493,166 1.136,167 15.88,168 1.411,169 22.437,170 9.024,171 9.766,172 13.832,173 25.559,174 9.693,175 13.836,176 42,177 -5.41,178 -5.29,179 -4.94,181 11,182 2,183 4,184 6.777} {0 CHEMBL181599,1 4.654,2 3.461,3 3.461,4 2,5 2,6 0.826,7 6.084,8 12.477,9 4.509,10 -0.049,11 0.07,12 4.509,13 7.509,14 4.509,15 2.078,16 2.065,17 2.129,18 13.752,19 3.62,20 4.038,21 4.281,22 0.622,23 22.78,24 6.377,25 0.777,26 0.097,27 24.936,28 5.594,29 7.586,30 4.114,31 22.604,32 0.074,33 5.464,34 9.748,35 4.104,36 4.031,37 3.864,38 4.55,39 4.052,40 3.934,41 3.748,42 4.336,43 4.545,44 3.917,45 3.758,46 5.349,47 3.589,48 3.595,49 5.154,50 3.433,51 3.491,52 3.438,53 3.256,54 1.121,55 26.651,56 1.061,57 0.838,58 34.987,59 8.189,60 0.78,61 27.902,62 7.4,63 8.122,64 12.849,65 12.849,66 12.849,67 12.849,68 12.849,69 9.642,70 4.311,71 13.197,72 0.61,73 -1.142,74 18.72,75 7.725,76 2.586,77 6.645,78 8.472,79 3.686,80 190.81,81 6.608,83 10.411,84 11.153,85 7.066,86 3.82,87 332.224,88 5,89 1,90 1,91 1,92 1,93 1,94 1,95 1,96 -0.192,97 1,98 1,99 1,100 1,101 1,102 1,103 3.422,104 0.428,105 2.792,106 1.843,107 49.43,108 3.506,109 0.6,110 0.105,113 1.049,116 0.033,118 0.012,120 0.004,122 0.002,124 5.506,125 1.2,126 3.506,127 0.6,128 0.101,129 4.878,130 0.469,131 5.134,132 0.144,133 19,134 5.134,135 1.104,136 4.103,137 1.466,138 2.141,139 2,140 0.695,141 13.308,142 12.838,143 0.157,144 2.042,145 4.142,146 4.162,147 0.35,148 0.587,149 3.54,150 3.497,151 3.437,152 3.928,153 3.891,154 5.298,155 3.795,156 4.521,157 4.706,158 4.096,159 4.052,160 3.924,161 4.589,162 4.799,163 4.796,164 0.502,165 6.02,166 0.787,167 11.168,168 1.043,169 22.536,170 8.667,171 9.706,172 12.641,173 37.739,174 10.553,175 13.33,176 38,177 -6.25,178 -6.08,179 -5.65,181 10,183 2,184 6.476} {0 CHEMBL182220,1 2.75,2 3.436,3 3.436,4 2,5 2,6 0.696,7 6.063,8 12.461,9 4.513,10 -0.109,11 0.077,12 4.513,13 7.513,14 4.513,15 2.08,16 2.067,17 2.133,18 13.735,19 3.495,20 3.929,21 4.149,22 0.558,23 20.455,24 5.555,25 0.832,26 0.12,27 31.778,28 5.523,29 7.515,30 4.078,31 27.303,32 0.079,33 5.434,34 9.731,35 4.117,36 3.838,37 3.727,38 4.348,39 4.126,40 3.698,41 3.603,42 4.157,43 4.319,44 3.929,45 3.565,46 5.489,47 3.475,48 3.601,49 5.239,50 3.352,51 3.497,52 3.349,53 3.192,54 1.008,55 22.362,56 0.859,57 0.711,58 21.93,59 5.811,60 0.687,61 24.413,62 6.015,63 6.818,64 12.334,65 12.334,66 12.334,67 12.334,68 12.334,69 8.878,70 4.293,71 12.724,72 0.605,73 -1.295,74 22.609,75 7.73,76 5.399,77 6.512,78 8.443,79 3.59,80 181.752,81 6.431,82 2.866,83 10.167,84 10.908,85 5.982,86 2.926,87 362.772,88 4,89 1,90 1,91 1,92 1,93 1,94 1,95 1,96 -0.189,97 1,98 1,99 1,100 1,101 1,102 1,103 3.309,104 0.442,105 2.814,106 1.868,107 49.001,108 3.587,109 1.058,110 0.108,112 1,113 1.03,114 12.399,116 1.43,118 1.512,120 1.6,122 1.691,124 5.587,125 2.117,126 3.587,127 1.058,128 0.101,129 4.916,130 0.399,131 3.815,132 0.169,133 16,134 3.815,135 0.931,136 4.068,137 1.442,138 2.041,139 1.89,140 0.713,141 15.796,142 21.092,143 0.179,144 2.086,145 4.104,146 4.12,147 0.27,148 0.598,149 3.523,150 3.383,151 3.349,152 3.941,153 3.77,154 5.397,155 3.71,156 4.42,157 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