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0.076,22 0.107,24 5.139,25 2.708,26 125.939,27 0.461,28 60,29 3.913,30 15.314,31 10,32 -0.136,33 11002,34 1,35 1,36 -0.409,37 20.5,38 5.397,39 1.08,40 1,41 -0.614,42 4,43 1.38,44 3.572,45 0.016,46 5.325,47 2.546,48 0.905,49 3.142,50 43,51 3,52 1.122,53 0.012,54 2.225,55 19.512,56 -0.158,57 -0.092,58 158.219,59 0.832,60 2.665,61 0.848,62 0.988,63 1.94,64 158.219,65 155.464,66 4.02,67 7.74} {0 CHEMBL108697,1 10.926,2 1,3 1.151,4 2,5 2.53,6 2,7 17.554,8 77,9 7,10 209,11 0.124,12 446,13 128.118,14 2.704,15 9.5,16 8863,17 0.13,18 3.39,19 2.784,20 2.627,21 0.07,22 0.162,24 5.253,25 2.845,26 128.118,27 0.447,28 66,29 4.565,30 20.841,31 11.667,32 -0.133,33 15768,34 2,35 2,36 0.032,37 23.314,38 5.771,39 1.092,40 1,41 -0.298,42 5,43 1.545,44 3.682,45 0.193,46 5.473,47 2.783,48 1.04,49 3.237,50 48.5,51 3,52 1.174,53 0.013,54 2.225,55 20.409,56 -0.179,57 -0.069,58 181.24,59 0.986,60 2.733,61 1.014,62 0.885,63 1.95,64 181.24,65 175.24,66 4.129,67 8.55} {0 CHEMBL1089,5 0.359,7 4.4,8 19,10 55,12 107,13 55.207,14 1.971,15 5.5,16 894,17 0.252,18 2.566,19 1.602,20 1.039,23 9.1,24 4.519,25 1.802,26 55.207,27 0.696,28 20,29 0.991,30 0.982,31 5.333,32 -0.097,33 1207,37 11.4,38 3.376,39 1.065,42 1,43 0.9,44 1.992,46 4.49,47 1,48 0.381,49 2.577,50 21,52 1.063,55 1.471,56 -0.076,57 -0.127,58 84.107,59 0.133,60 1.217,61 0.23,62 1.062,63 1.889,64 84.107,65 81.353,66 2.787,67 7.117} {0 CHEMBL108928,1 10.773,2 1,3 1.151,4 2,5 2.592,6 2,7 17.985,8 83,9 7,10 221,11 0.165,12 469,13 127.763,14 2.703,15 9.609,16 10594,17 0.125,18 3.422,19 2.786,20 2.633,21 0.067,22 0.178,24 5.253,25 2.846,26 127.763,27 0.429,28 64,29 4.771,30 22.76,31 12.5,32 -0.202,33 20029,34 2,35 2,36 0.159,37 24.829,38 5.939,39 1.106,40 1,41 0.032,42 6,43 1.573,44 4.011,45 0.25,46 5.577,47 2.804,48 1.035,49 3.244,50 52,51 3,52 1.171,53 0.014,54 2.225,55 22.72,56 -0.207,57 -0.135,58 173.24,59 0.986,60 2.73,61 1.014,62 0.868,63 1.95,64 173.24,65 167.24,66 4.377,67 8.52} {0 CHEMBL109018,1 11.073,2 1,3 1.151,4 2,5 2.534,6 2,7 17.554,8 77,9 7,10 209,11 0.124,12 446,13 122.498,14 2.704,15 9.5,16 8863,17 0.13,18 3.39,19 2.784,20 2.627,21 0.07,22 0.162,24 5.253,25 2.845,26 122.498,27 0.447,28 66,29 5.024,30 25.242,31 11.667,32 -0.139,33 15768,34 2,35 2,36 0.032,37 22.886,38 5.771,39 1.093,40 1,41 -0.298,42 5,43 1.545,44 3.682,45 0.21,46 5.405,47 2.789,48 1.038,49 3.237,50 47.333,51 4,52 1.168,53 0.013,54 2.225,55 20.372,56 -0.195,57 -0.042,58 181.24,59 0.982,60 2.765,61 1.013,62 0.921,63 1.95,64 181.24,65 175.24,66 4.127,67 8.48} {0 CHEMBL109084,1 11.109,2 1,3 0.86,4 2,5 2.447,6 2,7 18.76,8 80,9 7,10 225,11 0.12,12 483,13 131.008,14 2.738,15 10.227,16 8353,17 0.13,18 3.467,19 2.847,20 2.677,21 0.07,22 0.137,24 5.252,25 2.901,26 131.008,27 0.447,28 76,29 4.681,30 21.911,31 11.333,32 -0.048,33 13480,34 2,35 2,36 -0.115,37 23.1,38 6.036,39 1.025,40 1,41 -0.397,42 4,43 1.591,44 3.674,45 0.321,46 5.398,47 2.674,48 1.106,49 3.313,50 47,51 3,52 1.085,53 0.009,54 2.09,55 16.438,56 -0.078,57 -0.012,58 191.367,59 1.046,60 2.735,61 1.069,62 0.965,63 1.949,64 191.367,65 182.612,66 4.061,67 8.25} {0 CHEMBL109085,1 11.153,2 1,3 1.151,4 2,5 2.461,6 2,7 17.554,8 77,9 7,10 209,11 0.124,12 446,13 131.008,14 2.704,15 9.5,16 7981,17 0.13,18 3.39,19 2.785,20 2.627,21 0.07,22 0.162,24 5.253,25 2.847,26 131.008,27 0.447,28 66,29 4.846,30 23.483,31 11.667,32 -0.123,33 12696,34 2,35 2,36 -0.132,37 23.1,38 5.771,39 1.146,40 1,41 -0.301,42 5,43 1.545,44 3.682,45 0.033,46 5.403,47 2.686,48 1.047,49 3.237,50 47,51 4,52 1.238,53 0.013,54 2.225,55 21.701,56 -0.209,57 -0.015,58 196.612,59 0.988,60 2.765,61 1.018,62 0.882,63 1.952,64 196.612,65 188.612,66 4.046,67 8.36} {0 CHEMBL111264,1 11.21,2 2,3 1.151,4 2,5 2.328,6 2,7 15.1,8 65,9 9,10 185,11 0.062,12 400,13 125.939,14 2.69,15 9.25,16 6519,17 0.138,18 3.31,19 2.596,20 2.455,21 0.052,22 0.086,24 5.151,25 2.653,26 125.939,27 0.462,28 60,29 3.469,30 12.033,31 10,32 -0.163,33 10906,36 -0.452,37 20.5,38 5.405,39 1.028,41 -0.657,42 4,43 1.45,44 3.599,45 -0.138,46 5.28,47 2.624,48 0.904,49 3.184,50 43,51 4,52 1.061,53 0.009,54 1.84,55 17.69,56 -0.129,57 -0.117,58 158.219,59 0.802,60 2.683,61 0.836,62 1.055,63 1.931,64 158.219,65 153.464,66 3.715,67 6.9} {0 CHEMBL111309,1 11.078,2 1,3 1.151,4 2,5 2.394,6 2,7 16.68,8 71,9 7,10 197,11 0.083,12 423,13 128.473,14 2.684,15 9.381,16 7194,17 0.135,18 3.341,19 2.783,20 2.625,21 0.073,22 0.147,24 5.252,25 2.845,26 128.473,27 0.466,28 66,29 4.36,30 19.007,31 10.833,32 -0.07,33 11747,34 2,35 2,36 -0.296,37 21.8,38 5.554,39 1.081,40 1,41 -0.587,42 4,43 1.506,44 3.674,45 0.032,46 5.357,47 2.615,48 1.043,49 3.205,50 45,51 3,52 1.177,53 0.012,54 2.225,55 18.76,56 -0.154,57 0.003,58 173.24,59 0.986,60 2.735,61 1.015,62 0.93,63 1.95,64 173.24,65 164.485,66 4.04,67 5.48} {0 CHEMBL111310,1 16.336,2 2,3 1.151,4 3,5 2.526,6 3,7 18.692,8 84,9 9,10 235,11 0.136,12 500,13 135.123,14 2.736,15 10.217,16 9480,17 0.125,18 3.465,19 2.789,20 2.628,21 0.067,22 0.172,24 5.253,25 2.854,26 135.123,27 0.429,28 81,29 4.343,30 18.864,31 12.167,32 -0.101,33 15849,34 2,35 2,36 0.032,37 24.567,38 6.035,39 1.086,40 1,41 -0.29,42 5,43 1.531,44 3.682,45 0.654,46 5.468,47 2.765,48 1.084,49 3.326,50 50,51 4,52 1.184,53 0.012,54 2.374,55 24.718,56 -0.153,57 -0.024,58 203.395,59 0.994,60 2.765,61 1.028,62 0.846,63 1.95,64 203.395,65 195.395,66 4.128,67 8.44} {0 CHEMBL114900,5 2.157,7 18.75,8 75,9 2,10 219,11 0.062,12 479,13 107.929,14 2.663,15 9.125,16 9398,17 0.121,18 3.294,19 2.854,20 2.687,22 0.177,23 9.8,24 5.351,25 2.925,26 153.883,27 0.444,28 82,29 5.387,30 29.023,31 12.333,32 -0.052,33 15429,36 0.13,37 23.567,38 5.364,39 0.989,41 -0.486,42 5,43 1.406,44 3.674,45 0.158,46 5.36,47 2.664,48 1.149,49 3.158,50 49.75,51 2,52 1.007,53 0.011,55 6.117,56 -0.07,57 0.083,58 192.15,59 1.062,60 2.735,61 1.107,62 1.037,63 1.974,64 192.15,65 192.15,66 4.116,67 4.102} {0 CHEMBL116668,5 2.015,7 13.099,8 58,9 5,10 156,12 345,13 111.032,14 2.204,15 7.091,16 7070,17 0.133,18 2.92,19 2.79,20 2.574,22 0.007,23 11.4,24 5.445,25 2.869,26 111.032,27 0.511,28 54,29 3.856,30 14.87,31 11,32 0.067,33 12231,36 -0.357,37 22.014,38 4.412,39 0.882,41 -0.608,42 3,43 0.934,44 3.699,45 0.056,46 5.348,47 2.181,48 1.053,49 2.839,50 47.5,52 0.967,53 0.008,55 5.662,56 0.014,57 0.003,58 172.77,59 1.008,60 2.666,61 1.043,62 0.956,63 1.954,64 172.77,65 164.77,66 4.213,67 4.381} {0 CHEMBL116801,5 2.144,7 18.816,8 76,9 6,10 217,11 0.046,12 473,13 125.281,14 2.519,15 8.68,16 8940,17 0.119,18 3.231,19 2.874,20 2.687,22 0.207,23 8.5,24 5.446,25 3.009,26 125.281,27 0.459,28 88,29 5.194,30 26.973,31 12.833,32 0.125,33 13106,36 0.153,37 25.7,38 5.23,39 0.866,41 -0.417,42 4,43 1.293,44 3.674,45 0.266,46 5.422,47 2.278,48 1.181,49 3.076,50 52,51 2,52 0.899,53 0.012,55 7.941,56 0.098,57 0.138,58 226.801,59 1.175,60 2.787,61 1.182,62 1.057,63 1.975,64 226.801,65 224.801,66 4.123,67 4.801} {0 CHEMBL116983,5 2.05,7 13.496,8 59,9 5,10 157,12 347,13 104.966,14 2.22,15 7.136,16 7245,17 0.133,18 2.962,19 2.79,20 2.574,22 0.031,23 11.4,24 5.436,25 2.867,26 150.92,27 0.508,28 56,29 4.399,30 19.351,31 11,32 -0.072,33 12679,36 -0.302,37 20.967,38 4.502,39 0.928,41 -0.602,42 3.5,43 0.992,44 3.699,45 0.135,46 5.257,47 2.198,48 1.028,49 2.868,50 45.75,52 0.969,53 0.008,55 5.676,56 -0.054,57 0.034,58 172.77,59 0.979,60 2.675,61 1.026,62 0.973,63 1.957,64 172.77,65 168.015,66 3.79,67 4} {0 CHEMBL117762,5 2.009,7 13.455,8 57,9 6,10 156,12 345,13 113.922,14 2.204,15 7.091,16 6454,17 0.133,18 2.912,19 2.829,20 2.687,22 0.007,23 10.5,24 5.445,25 2.898,26 113.922,27 0.514,28 60,29 3.999,30 15.995,31 10.667,32 0.166,33 10141,36 -0.531,37 21.8,38 4.412,39 0.781,41 -0.711,42 2.5,43 0.934,44 3.674,45 0.11,46 5.281,47 2.214,48 1.099,49 2.835,50 46,52 0.815,53 0.007,55 5,56 0.148,57 0.128,58 182.666,59 1.024,60 2.735,61 1.057,62 1.103,63 1.956,64 182.666,65 173.057,66 3.829,67 4.143} {0 CHEMBL119050,5 2.057,7 15.183,8 63,9 6,10 179,11 0.02,12 394,13 116.456,14 2.414,15 7.783,16 7200,17 0.128,18 3.032,19 2.854,20 2.687,22 0.047,23 9.8,24 5.446,25 2.925,26 116.456,27 0.494,28 76,29 4.486,30 20.121,31 11.5,32 0.094,33 11024,36 -0.148,37 23.1,38 4.676,39 0.862,41 -0.602,42 3.5,43 1.115,44 3.674,45 0.247,46 5.331,47 2.27,48 1.178,49 2.932,50 48,52 0.897,53 0.016,55 6.471,56 0.07,57 0.094,58 198.15,59 1.062,60 2.782,61 1.107,62 1.056,63 1.966,64 198.15,65 196.15,66 3.904,67 4.959} {0 CHEMBL1204338,3 0.739,5 1.561,7 10.438,8 48,9 6,10 131,12 284,13 116.498,14 2.234,15 6.895,16 4223,17 0.143,18 2.866,19 2.828,20 2.657,21 0.07,23 5.4,24 5.116,25 2.89,26 116.498,27 0.501,28 46,29 3.628,30 13.164,31 9.5,32 -0.079,33 6137,36 -0.753,37 19.5,38 4.218,39 0.988,41 -0.968,42 3,43 0.975,44 3.56,45 -0.642,46 5.128,47 2.078,48 1.112,49 2.805,50 39,52 0.986,53 0.008,54 1.743,55 18.651,56 -0.055,57 -0.119,58 173.24,59 1.02,60 2.725,61 1.059,62 1.035,63 1.925,64 170.485,65 158.121,66 3.674,67 9} {0 CHEMBL120544,1 10.604,2 2,3 1.2,4 2,5 2.125,6 2,7 17.273,8 90,9 4,10 244,11 0.115,12 531,13 108.18,14 2.902,15 11.091,16 9217,17 0.117,18 3.604,19 2.819,20 2.68,21 0.058,22 0.102,23 4.8,24 4.962,25 2.873,26 108.18,27 0.386,28 76,29 1.905,30 3.629,31 11,32 -0.146,33 15173,36 -0.209,37 24.5,38 6.613,39 1.118,41 -0.54,42 4,43 1.645,44 3.636,45 0.135,46 5.43,47 2.421,48 1.081,49 3.446,50 48,51 1,52 1.117,53 0.008,54 2.228,55 21.253,56 -0.129,57 -0.02,58 199.722,59 0.989,60 2.823,61 1.021,62 0.931,63 1.884,64 199.722,65 195.722,66 3.978,67 6.018} {0 CHEMBL121,1 5.753,2 1,3 2.024,4 1,5 2.894,6 1,7 26.266,8 113,9 6,10 313,11 0.086,12 668,13 143.761,14 3.049,15 12.52,16 14445,17 0.103,18 3.79,19 2.839,20 2.687,21 0.165,22 0.107,23 6.8,24 4.984,25 2.878,26 111.542,27 0.337,28 94,29 3.375,30 11.391,31 12.833,32 -0.151,33 26030,36 0.833,37 26.967,38 7.43,39 1.097,41 0.573,42 5,43 2.138,44 3.823,45 1,46 5.537,47 3.044,48 1.119,49 3.595,50 54.5,51 1,52 1.141,53 0.008,54 3.899,55 20.749,56 -0.136,57 -0.108,58 221.46,59 1.062,60 2.735,61 1.066,62 1.057,63 1.895,64 221.46,65 221.46,66 4.089,67 5.237} {0 CHEMBL1235738,3 0.44,5 1.232,7 6.817,8 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