"molecule_id","GATS4i","MATS2e","MATS4i","GATS2s","CATS2D_08_AL","MATS4p","MATS7i","GATS8m","MATS6m","SdssC","GATS1s","GATS7e","AAC","AECC","ALOGP","ALOGP2","AMR","AMW","ARR","ATS1e","ATS1i","ATS1m","ATS1p","ATS1s","ATS1v","ATS2e","ATS2i","ATS2m","ATS2p","ATS2s","ATS2v","ATS3e","ATS3i","ATS3m","ATS3p","ATS3s","ATS3v","ATS4e","ATS4i","ATS4m","ATS4p","ATS4s","ATS4v","ATS5e","ATS5i","ATS5m","ATS5p","ATS5s","ATS5v","ATS6e","ATS6i","ATS6m","ATS6p","ATS6s","ATS6v","ATS7e","ATS7i","ATS7m","ATS7p","ATS7s","ATS7v","ATS8e","ATS8i","ATS8m","ATS8p","ATS8s","ATS8v","ATSC1e","ATSC1i","ATSC1m","ATSC1p","ATSC1s","ATSC1v","ATSC2e","ATSC2i","ATSC2m","ATSC2p","ATSC2s","ATSC2v","ATSC3e","ATSC3i","ATSC3m","ATSC3p","ATSC3s","ATSC3v","ATSC4e","ATSC4i","ATSC4m","ATSC4p","ATSC4s","ATSC4v","ATSC5e","ATSC5i","ATSC5m","ATSC5p","ATSC5s","ATSC5v","ATSC6e","ATSC6i","ATSC6m","ATSC6p","ATSC6s","ATSC6v","ATSC7e","ATSC7i","ATSC7m","ATSC7p","ATSC7s","ATSC7v","ATSC8e","ATSC8i","ATSC8m","ATSC8p","ATSC8s","ATSC8v","BAC","BBI","BIC0","BIC1","BIC2","BIC3","BIC4","BIC5","BID","BLI","BLTA96","BLTD48","BLTF96","C.","C.001","C.002","C.005","C.006","C.008","C.009","C.024","C.025","C.026","C.028","C.033","C.040","CATS2D_01_AA","CATS2D_01_AP","CATS2D_01_LL","CATS2D_01_PN","CATS2D_02_AA","CATS2D_02_AL","CATS2D_02_AN","CATS2D_02_DA","CATS2D_02_DL","CATS2D_02_LL","CATS2D_03_AA","CATS2D_03_AL","CATS2D_03_DA","CATS2D_03_DD","CATS2D_03_DL","CATS2D_03_LL","CATS2D_03_PL","CATS2D_04_AA","CATS2D_04_AL","CATS2D_04_DA","CATS2D_04_DD","CATS2D_04_DL","CATS2D_04_LL","CATS2D_04_NL","CATS2D_05_AA","CATS2D_05_AL","CATS2D_05_AP","CATS2D_05_DA","CATS2D_05_DD","CATS2D_05_DL","CATS2D_05_LL","CATS2D_06_AA","CATS2D_06_AL","CATS2D_06_AN","CATS2D_06_DA","CATS2D_06_DD","CATS2D_06_DL","CATS2D_06_LL","CATS2D_07_AA","CATS2D_07_AL","CATS2D_07_AP","CATS2D_07_DA","CATS2D_07_DD","CATS2D_07_DL","CATS2D_07_LL","CATS2D_08_AA","CATS2D_08_AN","CATS2D_08_AP","CATS2D_08_DA","CATS2D_08_DD","CATS2D_08_DL","CATS2D_08_DP","CATS2D_08_LL","CATS2D_09_AA","CATS2D_09_AL","CATS2D_09_AN","CATS2D_09_DA","CATS2D_09_DD","CATS2D_09_DL","CATS2D_09_DN","CATS2D_09_DP","CATS2D_09_LL","CENT","Chi0_AEA.bo.","Chi0_AEA.dm.","Chi0_AEA.ed.","Chi0_AEA.ri.","Chi0_EA","Chi0_EA.bo.","Chi0_EA.dm.","Chi0_EA.ed.","Chi0_EA.ri.","Chi1_AEA.bo.","Chi1_AEA.dm.","Chi1_AEA.ed.","Chi1_AEA.ri.","Chi1_EA","Chi1_EA.bo.","Chi1_EA.dm.","Chi1_EA.ed.","Chi1_EA.ri.","CIC0","CIC1","CIC2","CIC3","CIC4","CIC5","CID","cRo5","CSI","DBI","D.Dtr05","D.Dtr06","D.Dtr09","D.Dtr10","DECC","DELS","DLS_01","DLS_02","DLS_03","DLS_04","DLS_05","DLS_06","DLS_07","DLS_cons","Dz","ECC","Eig01_AEA.bo.","Eig01_AEA.dm.","Eig01_AEA.ed.","Eig01_AEA.ri.","Eig01_EA","Eig01_EA.bo.","Eig01_EA.dm.","Eig01_EA.ed.","Eig01_EA.ri.","Eig02_AEA.bo.","Eig02_AEA.dm.","Eig02_AEA.ed.","Eig02_AEA.ri.","Eig02_EA","Eig02_EA.bo.","Eig02_EA.dm.","Eig02_EA.ed.","Eig02_EA.ri.","Eig03_AEA.bo.","Eig03_AEA.dm.","Eig03_AEA.ed.","Eig03_AEA.ri.","Eig03_EA","Eig03_EA.bo.","Eig03_EA.dm.","Eig03_EA.ed.","Eig03_EA.ri.","Eig04_AEA.bo.","Eig04_AEA.dm.","Eig04_AEA.ed.","Eig04_AEA.ri.","Eig04_EA","Eig04_EA.bo.","Eig04_EA.dm.","Eig04_EA.ed.","Eig04_EA.ri.","Eig05_AEA.bo.","Eig05_AEA.dm.","Eig05_AEA.ed.","Eig05_AEA.ri.","Eig05_EA","Eig05_EA.bo.","Eig05_EA.dm.","Eig05_EA.ed.","Eig05_EA.ri.","Eig06_AEA.bo.","Eig06_AEA.dm.","Eig06_AEA.ed.","Eig06_AEA.ri.","Eig06_EA","Eig06_EA.bo.","Eig06_EA.dm.","Eig06_EA.ed.","Eig06_EA.ri.","Eig07_AEA.bo.","Eig07_AEA.dm.","Eig07_AEA.ed.","Eig07_AEA.ri.","Eig07_EA","Eig07_EA.bo.","Eig07_EA.dm.","Eig07_EA.ed.","Eig07_EA.ri.","Eig08_AEA.bo.","Eig08_AEA.dm.","Eig08_AEA.ed.","Eig08_AEA.ri.","Eig08_EA","Eig08_EA.bo.","Eig08_EA.dm.","Eig08_EA.ed.","Eig08_EA.ri.","Eig09_AEA.bo.","Eig09_AEA.dm.","Eig09_AEA.ed.","Eig09_AEA.ri.","Eig09_EA","Eig09_EA.bo.","Eig09_EA.dm.","Eig09_EA.ed.","Eig09_EA.ri.","Eig10_AEA.bo.","Eig10_AEA.dm.","Eig10_AEA.ed.","Eig10_AEA.ri.","Eig10_EA","Eig10_EA.bo.","Eig10_EA.dm.","Eig10_EA.ed.","Eig10_EA.ri.","pXC50"
{1 1.025,2 -0.127,3 -0.023,4 0.92,5 3,6 -0.022,7 -0.1,8 0.975,9 -0.05,11 1.012,12 1.093,13 1.601,14 12.229,15 -1.638,16 2.683,17 116.338,18 8.2,19 0.289,20 4.288,21 4.349,22 3.995,23 3.735,24 5.459,25 3.743,26 4.871,27 4.955,28 4.394,29 4.164,30 6.145,31 4.173,32 5.277,33 5.405,34 4.65,35 4.366,36 6.723,37 4.36,38 5.364,39 5.512,40 4.594,41 4.367,42 6.779,43 4.347,44 5.348,45 5.511,46 4.535,47 4.313,48 6.75,49 4.297,50 5.309,51 5.467,52 4.475,53 4.274,54 6.807,55 4.267,56 5.283,57 5.457,58 4.387,59 4.25,60 6.619,61 4.231,62 5.283,63 5.471,64 4.323,65 4.167,66 6.687,67 4.13,68 0.467,69 0.835,70 15.346,71 7.063,72 84.368,73 7.088,74 1.087,75 1.364,76 27.701,77 11.549,78 167.293,79 12.117,80 2.54,81 1.798,82 49.554,83 15.705,84 303.428,85 17.704,86 2.665,87 1.875,88 56.882,89 16.537,90 366.391,91 18.77,92 2.642,93 1.806,94 58.915,95 15.91,96 366.948,97 18.499,98 2.65,99 1.725,100 52.203,101 14.87,102 375.943,103 17.636,104 2.144,105 1.709,106 50.186,107 14.662,108 313.795,109 17.907,110 2.545,111 1.619,112 52.567,113 14.088,114 351.294,115 17.585,116 86,117 57,118 0.258,119 0.537,120 0.692,121 0.836,122 0.901,123 0.939,124 3.589,125 0.983,126 0.98,127 0.78,128 0.48,129 34.9,133 2,134 8,135 2,136 7,137 2,138 1,144 9,146 2,151 12,152 3,153 4,154 7,155 3,157 10,160 6,161 7,162 2,164 4,166 1,167 6,169 5,170 2,171 2,172 1,173 2,174 6,176 5,177 3,178 4,181 6,183 1,184 3,185 6,187 2,190 2,191 4,192 6,196 4,198 2,199 4,200 5,204 1995,205 22.996,206 22.996,207 22.996,208 22.996,209 22.996,210 21.489,211 15.54,212 12.808,213 23.66,214 18.474,215 18.474,216 18.474,217 18.474,218 18.474,219 16.136,220 16.099,221 5.796,222 19.798,223 4.377,224 2.645,225 1.689,226 0.792,227 0.393,228 0.159,229 4.273,231 914,232 3.937,234 453.329,236 177.667,237 2.121,238 93.634,239 0.25,240 0.33,241 0.5,242 0.6,243 1,244 0.33,245 0.5,246 0.5,247 82,248 428,249 4.957,250 5.385,251 7.734,252 4.436,253 3.573,254 4.79,255 3.379,256 13.962,257 3.086,258 4.355,259 3.618,260 6.706,261 4.122,262 3.175,263 4.249,264 1.392,265 10.701,266 2.992,267 4.183,268 3.478,269 6.614,270 3.971,271 3.027,272 3.192,273 0.751,274 10.309,275 2.879,276 4.047,277 3.096,278 6.176,279 3.813,280 2.833,281 3.07,282 0.532,283 9.142,284 2.701,285 3.43,286 2.819,287 5.898,288 3.35,289 2.4,290 2.624,292 7.835,293 2.272,294 3.314,295 2.702,296 5.778,297 3.193,298 2.259,299 2.427,301 7.376,302 2.094,303 3.199,304 2.594,305 5.362,306 2.979,307 2.055,308 2.39,310 6.229,311 1.886,312 3.118,313 2.571,314 5.251,315 2.845,316 1.922,317 2.248,319 6.042,320 1.762,321 3.049,322 1.934,323 4.63,324 2.618,325 1.618,326 2.057,328 4.552,329 1.618,330 2.874,331 1.618,332 4.402,333 2.509,334 1.548,335 2.014,337 4.174,338 1.472,339 4.398}
{0 CHEMBL221186,1 0.912,2 -0.069,3 0.051,4 0.652,5 24,6 0.126,7 -0.041,8 1.041,9 0.272,10 -1.009,11 0.603,12 1.754,13 1.496,14 18.647,15 5.48,16 30.035,17 268.693,18 6.695,19 0.333,20 5.001,21 5.134,22 4.459,23 4.452,24 6.034,25 4.424,26 5.573,27 5.785,28 4.768,29 4.828,30 6.543,31 4.779,32 5.802,33 5.994,34 4.906,35 5.049,36 6.847,37 4.964,38 6.019,39 6.264,40 4.947,41 5.146,42 6.89,43 5.044,44 6.011,45 6.228,46 5.101,47 5.234,48 6.981,49 5.155,50 6.14,51 6.359,52 5.309,53 5.348,54 7.178,55 5.289,56 6.183,57 6.342,58 5.338,59 5.44,60 7.325,61 5.388,62 6.342,63 6.556,64 5.345,65 5.52,66 7.288,67 5.436,68 0.06,69 1.983,70 32.736,71 12.581,72 19.335,73 17.993,74 0.875,75 3.036,76 61.652,77 19.35,78 68.341,79 28.869,80 1.325,81 3.671,82 77.061,83 27.849,84 140.597,85 38.91,86 1.118,87 4.129,88 97.213,89 33.342,90 126.917,91 47.668,92 1.094,93 4.432,94 95.138,95 33.4,96 120.6,97 47.579,98 1.457,99 4.907,100 108.861,101 38.479,102 146.572,103 54.214,104 1.364,105 5.33,106 113.54,107 39.416,108 239.05,109 53.348,110 1.713,111 5.886,112 134.191,113 46.413,114 181.397,115 64.752,116 257,117 96,118 0.204,119 0.432,120 0.551,121 0.578,122 0.578,123 0.578,124 4.236,125 0.969,126 -2.54,127 -2.56,128 -2.5,129 37.1,131 4,132 8,133 12,136 12,137 8,138 4,141 4,144 24,147 8,149 4,151 28,152 4,153 16,154 8,157 32,160 12,164 32,166 4,167 16,171 8,172 32,173 8,174 32,178 16,179 36,181 28,185 12,186 40,192 8,194 30,195 8,196 40,198 8,200 16,203 16,204 11304,205 45.103,206 45.103,207 45.103,208 45.103,209 45.103,210 41.476,211 65.683,212 27.336,213 46.13,214 35.591,215 35.591,216 35.591,217 35.591,218 35.591,219 29.779,220 83.649,221 13.093,222 37.107,223 5.633,224 3.966,225 3.093,226 2.9,227 2.9,228 2.9,229 4.93,231 2616,232 7.071,234 559.493,237 2.803,238 77.583,239 0.5,240 0.5,241 0.5,242 0.8,243 1,244 0.33,246 0.52,247 148,248 1268,249 4.484,250 3.623,251 6.618,252 4.129,253 3.151,254 4.141,255 2.03,256 10.628,257 3.08,258 4.381,259 3.614,260 6.521,261 4.012,262 3.037,263 4.031,264 2.03,265 10.277,266 2.959,267 4.381,268 3.614,269 6.521,270 4.012,271 3.037,272 4.031,273 2.03,274 10.277,275 2.959,276 4.232,277 3.61,278 6.39,279 3.822,280 2.858,281 3.883,282 2.03,283 9.778,284 2.754,285 3.655,286 3.431,287 5.473,288 3.371,289 2.387,290 2.845,291 0.892,292 7.146,293 2.34,294 3.654,295 3.316,296 5.191,297 3.37,298 2.386,299 2.826,300 0.892,301 6.229,302 2.339,303 3.654,304 3.316,305 5.191,306 3.37,307 2.386,308 2.826,309 0.892,310 6.229,311 2.339,312 3.65,313 3.102,314 5.043,315 3.361,316 2.375,317 2.826,318 0.892,319 6.114,320 2.333,321 3.568,322 2.698,323 5.037,324 3.303,325 2.303,326 2.824,327 0.8,328 6.094,329 2.303,330 3.296,331 2.578,332 5.034,333 3.103,334 2.179,335 2.549,336 0.8,337 6.026,338 2.005,339 5.301}
{0 CHEMBL2313334,1 0.994,2 -0.086,3 -0.015,4 0.87,5 11,6 0.003,7 -0.03,8 1.021,9 -0.013,10 -0.565,11 0.879,12 1.121,13 1.691,14 19.333,15 0.571,16 2.383,17 146.086,18 7.872,19 0.39,20 4.681,21 4.778,22 4.268,23 4.111,24 5.883,25 4.137,26 5.23,27 5.356,28 4.633,29 4.503,30 6.382,31 4.516,32 5.57,33 5.746,34 4.795,35 4.655,36 6.754,37 4.654,38 5.658,39 5.84,40 4.824,41 4.676,42 6.89,43 4.684,44 5.697,45 5.878,46 4.871,47 4.728,48 6.99,49 4.728,50 5.723,51 5.916,52 4.868,53 4.795,54 6.929,55 4.771,56 5.795,57 5.993,58 4.898,59 4.843,60 6.943,61 4.817,62 5.853,63 6.054,64 4.943,65 4.849,66 7.123,67 4.828,68 0.44,69 1.368,70 18.865,71 8.866,72 59.096,73 10.273,74 1.132,75 2.112,76 36.571,77 14.084,78 113.969,79 17.061,80 2.324,81 2.588,82 59.328,83 18.162,84 208.191,85 23.805,86 2.591,87 2.737,88 66.417,89 18.386,90 270.338,91 24.185,92 3.033,93 2.855,94 69.288,95 19.269,96 319.516,97 25.456,98 2.498,99 2.997,100 69.942,101 21.519,102 279.943,103 28.79,104 2.487,105 3.152,106 76.272,107 23.544,108 274.994,109 31.242,110 3.043,111 3.276,112 82.436,113 23.636,114 361.405,115 31.99,116 64,117 81,118 0.247,119 0.564,120 0.722,121 0.84,122 0.89,123 0.905,124 4.01,125 0.879,126 -1.11,127 -1.2,128 -1.29,129 37.9,131 1,133 4,134 8,135 2,136 14,137 2,138 2,139 1,140 1,141 1,142 2,143 1,144 14,145 1,146 3,147 8,148 1,149 1,150 1,151 14,152 1,153 10,154 10,155 1,156 2,157 7,158 1,159 3,160 11,161 6,162 2,163 2,164 4,165 1,166 6,167 7,168 1,169 8,170 1,171 3,172 8,173 5,174 5,175 1,176 4,177 3,178 5,179 8,180 4,181 10,182 1,183 3,184 2,185 7,186 5,187 2,188 1,190 8,191 2,192 7,193 1,194 3,195 4,196 15,198 5,199 4,200 5,201 1,202 1,203 2,204 8166,205 37.076,206 37.076,207 37.076,208 37.076,209 37.076,210 33.7,211 33.388,212 22.189,213 37.694,214 28.965,215 28.965,216 28.965,217 28.965,218 28.965,219 24.272,220 35.638,221 10.37,222 30.126,223 4.879,224 2.714,225 1.631,226 0.824,227 0.484,228 0.379,229 4.715,231 2250,232 4.69,233 163.133,234 1022.8,237 3.099,238 97.593,239 0.25,240 0.17,241 0.33,242 0.7,243 1,244 0.17,246 0.37,247 122.5,248 1044,249 4.408,250 3.669,251 6.926,252 4.239,253 3.285,254 4.006,255 1.392,256 11.568,257 3.126,258 4.252,259 3.58,260 6.776,261 4.147,262 3.19,263 3.677,264 1.392,265 11.073,266 3.046,267 4.178,268 3.452,269 6.183,270 3.873,271 2.897,272 3.594,273 1.058,274 9.211,275 2.827,276 4.09,277 3.085,278 6.097,279 3.781,280 2.782,281 3.409,282 0.86,283 8.811,284 2.773,285 3.974,286 3.023,287 5.933,288 3.583,289 2.648,290 3.209,291 0.532,292 8.239,293 2.473,294 3.749,295 2.887,296 5.797,297 3.472,298 2.507,299 3.101,300 0.532,301 7.747,302 2.406,303 3.541,304 2.681,305 5.706,306 3.352,307 2.403,308 2.732,310 7.596,311 2.279,312 3.463,313 2.653,314 5.567,315 3.267,316 2.307,317 2.601,319 7.498,320 2.204,321 3.335,322 2.56,323 5.271,324 3.136,325 2.171,326 2.544,328 6.276,329 2.084,330 3.325,331 2.336,332 5.055,333 3.028,334 2.091,335 2.436,337 6.123,338 1.949,339 5.174}
{0 CHEMBL2313335,1 1.011,2 -0.079,3 -0.024,4 0.823,5 10,6 -0.014,7 -0.047,8 1.044,9 -0.032,10 -1.472,11 0.823,12 1.109,13 1.711,14 19.321,15 0.571,16 2.383,17 146.086,18 8.146,19 0.371,20 4.694,21 4.784,22 4.313,23 4.135,24 5.912,25 4.169,26 5.252,27 5.371,28 4.705,29 4.545,30 6.424,31 4.569,32 5.589,33 5.752,34 4.884,35 4.704,36 6.802,37 4.72,38 5.692,39 5.859,40 4.937,41 4.738,42 6.997,43 4.765,44 5.747,45 5.91,46 4.984,47 4.779,48 7.127,49 4.801,50 5.752,51 5.931,52 4.943,53 4.84,54 6.992,55 4.829,56 5.823,57 6.009,58 4.97,59 4.89,60 6.997,61 4.875,62 5.889,63 6.078,64 5.018,65 4.894,66 7.215,67 4.884,68 0.49,69 1.387,70 17.594,71 8.87,72 63.706,73 9.825,74 1.269,75 2.187,76 35.168,77 14.273,78 118.38,79 16.486,80 2.44,81 2.693,82 57.86,83 18.754,84 214.803,85 23.319,86 2.806,87 2.894,88 65.59,89 19.389,90 309.184,91 23.945,92 3.515,93 2.996,94 70.358,95 20.313,96 384.736,97 24.995,98 2.79,99 3.122,100 69.576,101 22.378,102 310.7,103 28.448,104 2.704,105 3.302,106 75.73,107 24.562,108 301.12,109 31.132,110 3.485,111 3.438,112 83.369,113 24.751,114 425.422,115 31.953,116 79,117 88,118 0.249,119 0.567,120 0.724,121 0.837,122 0.88,123 0.893,124 4.045,125 0.863,126 -0.94,127 -1.04,128 -1.14,129 38.9,131 1,133 4,134 8,135 2,136 13,137 3,138 2,139 1,140 1,141 2,142 2,143 1,144 14,145 1,146 5,147 11,148 1,151 14,152 3,153 14,154 9,157 7,158 1,159 5,160 15,161 5,162 2,164 4,165 1,166 8,167 11,168 1,169 9,170 1,171 2,172 8,173 7,174 6,175 1,176 4,177 2,178 5,179 8,180 5,181 11,182 1,183 3,184 1,185 7,186 6,187 4,188 1,189 1,190 8,191 2,192 7,194 3,195 6,196 15,197 1,198 7,199 2,200 6,202 1,203 2,204 8576,205 38.421,206 38.421,207 38.421,208 38.421,209 38.421,210 35.002,211 35.624,212 22.633,213 39.064,214 30.412,215 30.412,216 30.412,217 30.412,218 30.412,219 25.511,220 37.604,221 10.531,222 31.603,223 4.858,224 2.675,225 1.598,226 0.825,227 0.526,228 0.442,229 4.756,231 2365,232 4.472,233 295.361,234 995.811,235 256.59,237 2.976,238 112.508,239 0.5,240 0.33,241 0.5,242 0.8,243 1,244 0.33,246 0.5,247 127.5,248 1082,249 4.632,250 4.008,251 7.206,252 4.402,253 3.431,254 4.157,255 1.392,256 12.651,257 3.336,258 4.408,259 3.625,260 6.923,261 4.227,262 3.271,263 4.006,264 1.392,265 11.557,266 3.118,267 4.212,268 3.477,269 6.707,270 4.057,271 3.088,272 3.594,273 1.349,274 10.795,275 2.981,276 4.153,277 3.256,278 6.191,279 3.871,280 2.895,281 3.409,282 0.86,283 9.217,284 2.824,285 3.975,286 3.085,287 6.154,288 3.585,289 2.649,290 3.261,291 0.8,292 8.911,293 2.479,294 3.753,295 3.025,296 5.812,297 3.514,298 2.555,299 3.111,300 0.532,301 7.757,302 2.433,303 3.639,304 2.888,305 5.719,306 3.354,307 2.403,308 2.811,309 0.532,310 7.634,311 2.284,312 3.473,313 2.682,314 5.567,315 3.291,316 2.333,317 2.709,319 7.557,320 2.222,321 3.441,322 2.653,323 5.491,324 3.143,325 2.18,326 2.65,328 6.667,329 2.093,330 3.386,331 2.616,332 5.474,333 3.092,334 2.133,335 2.545,337 6.426,338 2.088,339 4.553}
{0 CHEMBL2313338,1 1.092,2 -0.136,3 -0.042,4 0.993,5 8,6 -0.011,7 0.031,8 0.915,9 -0.046,11 1.034,12 0.99,13 1.708,14 22.053,15 4.24,16 17.974,17 209.009,18 8.216,19 0.531,20 4.715,21 4.804,22 4.369,23 4.219,24 5.9,25 4.224,26 5.244,27 5.355,28 4.784,29 4.627,30 6.379,31 4.622,32 5.582,33 5.744,34 4.932,35 4.779,36 6.762,37 4.749,38 5.655,39 5.833,40 4.946,41 4.812,42 6.899,43 4.768,44 5.677,45 5.865,46 4.98,47 4.829,48 6.877,49 4.784,50 5.64,51 5.834,52 4.87,53 4.81,54 6.808,55 4.751,56 5.638,57 5.822,58 4.852,59 4.782,60 6.837,61 4.744,62 5.693,63 5.885,64 4.907,65 4.821,66 6.935,67 4.778,68 0.4,69 1.416,70 18.537,71 9.46,72 51.085,73 10.217,74 0.751,75 2.293,76 37.577,77 15.73,78 85.993,79 17.023,80 2.043,81 2.907,82 62.157,83 21.177,84 179.796,85 24.328,86 2.209,87 3.195,88 71.474,89 22.136,90 244.257,91 25.897,92 2.13,93 3.297,94 76.652,95 22.439,96 213.417,97 26.347,98 1.908,99 3.141,100 69.651,101 22.538,102 205.798,103 27.665,104 2.096,105 2.965,106 62.224,107 21.995,108 205.238,109 27.141,110 1.989,111 3.182,112 67.342,113 23.269,114 256.139,115 28.628,116 41,117 91,118 0.247,119 0.52,120 0.636,121 0.725,122 0.757,123 0.757,124 4.063,125 0.897,126 -1.83,127 -1.89,128 -1.9,129 41.2,133 2,134 8,135 2,136 18,137 2,138 4,139 2,140 2,142 4,144 16,146 2,147 12,151 16,153 16,154 10,156 2,157 8,159 3,160 18,161 4,162 4,164 8,166 2,167 10,169 8,171 4,172 16,173 6,174 2,176 2,177 3,178 4,179 16,180 6,181 2,183 8,185 8,186 10,187 3,190 2,191 4,192 10,194 6,195 2,196 18,198 6,200 4,203 4,204 9634,205 39.203,206 39.203,207 39.203,208 39.203,209 39.203,210 35.241,211 31.009,212 22.841,213 40.19,214 31.455,215 31.455,216 31.455,217 31.455,218 31.455,219 25.667,220 32.342,221 10.716,222 33.36,223 4.892,224 3.003,225 2.202,226 1.583,227 1.361,228 1.361,229 4.781,231 2802,232 3.873,233 338.678,234 1279.79,237 3.605,238 89.472,239 0.25,240 0.17,241 0.33,242 0.7,243 0.5,244 0.17,246 0.3,247 127,248 1257,249 4.415,250 4.683,251 6.936,252 4.224,253 3.294,254 4.006,255 3.679,256 11.603,257 3.071,258 4.398,259 3.671,260 6.907,261 4.184,262 3.24,263 4.006,264 1.217,265 11.492,266 3.055,267 4.198,268 3.333,269 6.187,270 3.874,271 2.907,272 3.595,273 0.86,274 9.23,275 2.813,276 4.165,277 3.096,278 6.179,279 3.861,280 2.889,281 3.592,282 0.86,283 9.19,284 2.807,285 3.983,286 3.077,287 5.932,288 3.583,289 2.655,290 3.412,291 0.487,292 8.241,293 2.462,294 3.97,295 3.046,296 5.785,297 3.576,298 2.644,299 3.405,301 7.744,302 2.46,303 3.767,304 2.889,305 5.753,306 3.397,307 2.508,308 3.143,310 7.735,311 2.275,312 3.735,313 2.851,314 5.641,315 3.35,316 2.403,317 3.092,319 7.586,320 2.273,321 3.528,322 2.66,323 5.569,324 3.348,325 2.402,326 2.759,328 7.579,329 2.206,330 3.467,331 2.66,332 5.562,333 3.208,334 2.263,335 2.701,337 7.2,338 2.132,339 4.076}
{0 CHEMBL2313626,1 1.167,2 -0.167,3 -0.114,4 0.905,5 4,6 -0.048,7 0.062,8 0.933,9 -0.05,11 1.076,12 1.038,13 1.808,14 15.289,15 0.584,16 0.342,17 159.916,18 8.373,19 0.44,20 4.5,21 4.589,22 4.154,23 3.943,24 5.731,25 3.963,26 5.032,27 5.142,28 4.592,29 4.376,30 6.205,31 4.383,32 5.389,33 5.548,34 4.766,35 4.557,36 6.634,37 4.533,38 5.503,39 5.685,40 4.809,41 4.6,42 6.804,43 4.567,44 5.524,45 5.712,46 4.841,47 4.575,48 6.8,49 4.551,50 5.443,51 5.632,52 4.704,53 4.523,54 6.701,55 4.491,56 5.432,57 5.61,58 4.664,59 4.525,60 6.679,61 4.512,62 5.534,63 5.712,64 4.764,65 4.62,66 6.835,67 4.594,68 0.513,69 1.154,70 15.191,71 7.432,72 66.591,73 7.863,74 0.873,75 1.863,76 31.01,77 12.26,78 98.585,79 13.44,80 2.047,81 2.33,82 51.658,83 16.518,84 193.758,85 19.564,86 2.265,87 2.589,88 63.168,89 17.545,90 254.603,91 21.737,92 2.354,93 2.578,94 68.855,95 17.072,96 245.851,97 20.956,98 2.135,99 2.373,100 59.795,101 16.367,102 229.596,103 20.576,104 2.094,105 2.269,106 50.556,107 16.209,108 211.012,109 20.212,110 2.221,111 2.494,112 57.127,113 18.883,114 280.065,115 23.056,116 69,117 73,118 0.276,119 0.582,120 0.722,121 0.792,122 0.799,123 0.799,124 3.832,125 0.897,126 -0.06,127 -0.2,128 -0.39,129 36.4,133 2,134 8,135 2,136 8,137 2,138 2,139 2,140 2,142 4,144 8,146 2,147 4,150 4,151 8,153 8,154 10,156 6,157 4,159 3,160 12,161 4,162 4,163 2,166 2,167 8,169 10,171 4,173 4,174 6,176 6,177 3,178 4,180 2,181 2,183 8,185 8,186 2,187 3,190 2,191 4,192 6,194 4,195 2,196 4,198 6,199 4,200 8,203 2,204 4478,205 30.342,206 30.342,207 30.342,208 30.342,209 30.342,210 27.777,211 22.383,212 17.291,213 31.167,214 24.489,215 24.489,216 24.489,217 24.489,218 24.489,219 20.678,220 18.388,221 8.005,222 26.103,223 4.459,224 2.462,225 1.546,226 1.091,227 1.039,228 1.039,229 4.537,231 1508,232 3.464,233 250.949,234 627.799,237 2.258,238 90.962,239 0.25,240 0.33,241 0.5,242 0.6,243 1,244 0.33,245 0.5,246 0.5,247 103,248 688,249 4.418,250 4.683,251 6.936,252 4.225,253 3.294,254 4.015,255 3.679,256 11.603,257 3.072,258 4.402,259 3.671,260 6.907,261 4.184,262 3.24,263 4.015,264 1.217,265 11.493,266 3.056,267 4.2,268 3.333,269 6.201,270 3.881,271 2.912,272 3.54,273 0.487,274 9.29,275 2.822,276 4.164,277 3.077,278 6.193,279 3.867,280 2.893,281 3.532,283 9.255,284 2.816,285 3.824,286 2.948,287 5.933,288 3.442,289 2.544,290 3.133,292 8.249,293 2.321,294 3.78,295 2.902,296 5.786,297 3.404,298 2.461,299 3.07,301 7.678,302 2.314,303 3.502,304 2.724,305 5.755,306 3.367,307 2.438,308 2.672,310 7.676,311 2.208,312 3.414,313 2.723,314 5.637,315 3.219,316 2.283,317 2.613,319 7.234,320 2.127,321 3.411,322 2.453,323 5.089,324 3.124,325 2.188,326 2.466,328 6.145,329 2.025,330 3.258,331 2.443,332 5.07,333 3.037,334 2.114,335 2.284,337 6.082,338 1.937,339 7.886}
{0 CHEMBL2313627,1 1.16,2 -0.162,3 -0.109,4 0.996,5 4,6 -0.049,7 0.039,8 0.937,9 -0.059,11 1.047,12 1.147,13 1.774,14 15.07,15 1.119,16 1.253,17 156.528,18 8.17,19 0.458,20 4.463,21 4.559,22 4.11,23 3.934,24 5.645,25 3.939,26 5.009,27 5.128,28 4.539,29 4.363,30 6.122,31 4.354,32 5.358,33 5.529,34 4.716,35 4.536,36 6.55,37 4.497,38 5.463,39 5.648,40 4.763,41 4.575,42 6.742,43 4.531,44 5.492,45 5.686,46 4.793,47 4.553,48 6.724,49 4.519,50 5.406,51 5.602,52 4.644,53 4.504,54 6.609,55 4.461,56 5.401,57 5.576,58 4.636,59 4.51,60 6.65,61 4.491,62 5.517,63 5.704,64 4.717,65 4.609,66 6.804,67 4.568,68 0.384,69 1.136,70 15.183,71 7.312,72 50.563,73 8.086,74 0.721,75 1.84,76 31.771,77 12.164,78 85.075,79 13.691,80 1.8,81 2.301,82 51.744,83 16.424,84 165.572,85 19.972,86 2.001,87 2.551,88 61.653,89 17.203,90 230.234,91 21.343,92 2.068,93 2.558,94 68.022,95 16.876,96 210.295,97 20.701,98 1.791,99 2.344,100 58.578,101 16.23,102 197.857,103 20.349,104 1.849,105 2.229,106 49.499,107 16.185,108 189.992,109 20.028,110 1.94,111 2.495,112 57.556,113 18.974,114 247.231,115 23.498,116 41,117 69,118 0.273,119 0.555,120 0.675,121 0.745,122 0.765,123 0.765,124 3.788,125 0.918,126 -0.92,127 -1.02,128 -1.12,129 37.3,133 2,134 8,135 2,136 10,137 2,139 2,140 2,142 4,144 12,146 2,147 4,151 12,153 8,154 10,156 2,157 6,159 3,160 14,161 4,162 4,166 2,167 12,169 8,171 4,173 4,174 6,176 2,177 3,178 4,180 2,181 2,183 8,185 8,186 2,187 3,190 2,191 4,192 10,194 4,195 2,196 6,198 6,200 8,203 4,204 3934,205 29.447,206 29.447,207 29.447,208 29.447,209 29.447,210 26.932,211 18.069,212 17.046,213 30.191,214 23.523,215 23.523,216 23.523,217 23.523,218 23.523,219 19.857,220 16.063,221 7.893,222 24.98,223 4.455,224 2.614,225 1.837,226 1.38,227 1.253,228 1.253,229 4.496,231 1430,232 3.317,233 238.549,234 596.879,237 2.088,238 76.236,239 0.25,240 0.33,241 0.5,242 0.7,243 1,244 0.33,245 0.5,246 0.52,247 97,248 648,249 4.412,250 4.683,251 6.936,252 4.224,253 3.294,254 3.985,255 3.679,256 11.603,257 3.071,258 4.393,259 3.671,260 6.907,261 4.184,262 3.239,263 3.985,264 1.217,265 11.492,266 3.055,267 4.167,268 3.333,269 6.181,270 3.852,271 2.885,272 3.431,273 0.487,274 9.209,275 2.794,276 4.127,277 3.071,278 6.172,279 3.836,280 2.863,281 3.415,283 9.167,284 2.787,285 3.719,286 2.907,287 5.932,288 3.4,289 2.517,290 3.032,292 8.23,293 2.254,294 3.659,295 2.863,296 5.784,297 3.343,298 2.401,299 2.955,301 7.649,302 2.253,303 3.471,304 2.663,305 5.748,306 3.342,307 2.4,308 2.499,310 7.649,311 2.199,312 3.302,313 2.662,314 5.63,315 3.161,316 2.235,317 2.396,319 7.207,320 2.061,321 3.222,322 2.135,323 4.892,324 2.867,325 1.916,326 2.396,328 5.336,329 1.804,330 3.143,331 2.079,332 4.826,333 2.799,334 1.855,335 2.249,337 5.156,338 1.739,339 7.31}
{0 CHEMBL443156,1 1.032,2 -0.069,3 -0.021,4 0.861,5 6,6 -0.041,7 0.022,8 1.104,9 0.012,10 -1.668,11 0.926,12 1.293,13 1.538,14 16.617,15 2.388,16 5.703,17 166.06,18 8.231,19 0.423,20 4.525,21 4.593,22 4.169,23 4.048,24 5.716,25 4.049,26 5.078,27 5.166,28 4.612,29 4.47,30 6.276,31 4.459,32 5.439,33 5.576,34 4.826,35 4.654,36 6.73,37 4.624,38 5.52,39 5.672,40 4.774,41 4.637,42 6.811,43 4.593,44 5.483,45 5.636,46 4.785,47 4.578,48 6.879,49 4.551,50 5.467,51 5.614,52 4.771,53 4.567,54 6.836,55 4.56,56 5.534,57 5.679,58 4.776,59 4.625,60 6.896,61 4.612,62 5.587,63 5.755,64 4.77,65 4.684,66 6.883,67 4.638,68 0.354,69 1.033,70 15.501,71 8.586,72 58.248,73 8.812,74 0.917,75 1.739,76 33.14,77 14.761,78 119.363,79 15.11,80 2.088,81 2.352,82 54.339,83 20.336,84 210.089,85 22.247,86 2.293,87 2.492,88 65.812,89 21.996,90 279.674,91 23.205,92 2.279,93 2.383,94 65.411,95 20.977,96 321.6,97 22.301,98 2.122,99 2.326,100 59.396,101 20.009,102 264.52,103 21.447,104 2.442,105 2.444,106 58.264,107 20.521,108 317.044,109 22.025,110 2.323,111 2.648,112 66.499,113 23.063,114 301.84,115 25.737,116 69,117 75,118 0.232,119 0.515,120 0.639,121 0.752,122 0.778,123 0.792,124 3.874,125 0.919,126 -1.7,127 -1.77,128 -1.79,129 42,133 2,134 8,135 2,136 14,137 6,141 2,144 22,146 2,147 6,151 28,153 8,154 10,156 2,157 24,159 3,160 10,162 4,164 12,167 8,169 8,171 8,172 4,173 4,174 12,177 3,178 8,179 2,181 8,183 8,185 10,186 4,187 3,191 4,192 12,194 4,196 8,198 6,200 14,203 4,204 5160,205 31.756,206 31.756,207 31.756,208 31.756,209 31.756,210 29.039,211 17.76,212 18.18,213 32.483,214 25.445,215 25.445,216 25.445,217 25.445,218 25.445,219 21.311,220 17.809,221 8.405,222 26.85,223 4.802,224 2.925,225 2.103,226 1.352,227 1.185,228 1.086,229 4.581,231 1716,232 4.359,234 899.04,236 483.343,237 2.486,238 97.452,239 0.25,240 0.17,241 0.33,242 0.7,243 1,244 0.33,245 0.5,246 0.47,247 106,248 781,249 4.439,250 4.684,251 6.765,252 4.145,253 3.229,254 4.352,255 3.679,256 10.975,257 2.989,258 4.438,259 3.758,260 6.717,261 4.09,262 3.157,263 4.352,264 1.674,265 10.784,266 2.983,267 4.232,268 3.702,269 6.249,270 3.963,271 2.967,272 3.433,273 1.674,274 9.416,275 2.916,276 4.165,277 3.577,278 6.247,279 3.955,280 2.96,281 3.429,282 1.217,283 9.409,284 2.893,285 3.945,286 3.226,287 5.927,288 3.573,289 2.595,290 3.188,291 0.487,292 8.25,293 2.542,294 3.925,295 2.954,296 5.901,297 3.564,298 2.575,299 3.108,301 8.17,302 2.54,303 3.484,304 2.867,305 5.889,306 3.377,307 2.476,308 2.487,310 8.013,311 2.21,312 3.31,313 2.863,314 5.76,315 3.235,316 2.302,317 2.427,319 7.424,320 2.13,321 3.192,322 2.617,323 5.421,324 3.019,325 2.129,326 2.427,328 6.741,329 1.853,330 3.118,331 2.61,332 5.259,333 2.844,334 1.965,335 2.325,337 6.245,338 1.71,339 4.833}
{0 CHEMBL444662,1 1.068,2 -0.089,3 -0.025,4 0.857,5 6,6 -0.046,7 0.017,8 1.087,9 0.019,10 -1.148,11 0.922,12 1.291,13 1.624,14 16.617,15 1.093,16 1.196,17 169.96,18 8.01,19 0.423,20 4.541,21 4.627,22 4.162,23 4.068,24 5.712,25 4.059,26 5.09,27 5.198,28 4.601,29 4.502,30 6.241,31 4.475,32 5.469,33 5.629,34 4.814,35 4.699,36 6.71,37 4.649,38 5.569,39 5.749,40 4.763,41 4.701,42 6.82,43 4.63,44 5.557,45 5.741,46 4.782,47 4.649,48 6.885,49 4.591,50 5.513,51 5.685,52 4.765,53 4.618,54 6.841,55 4.589,56 5.577,57 5.746,58 4.77,59 4.674,60 6.893,61 4.639,62 5.628,63 5.817,64 4.766,65 4.728,66 6.891,67 4.663,68 0.301,69 1.128,70 16.776,71 8.432,72 54.057,73 9.254,74 0.678,75 1.89,76 34.543,77 14.673,78 99.709,79 16.194,80 1.754,81 2.571,82 56.886,83 20.375,84 194.108,85 23.9,86 1.966,87 2.792,88 68.755,89 21.917,90 273.863,91 25.575,92 2.072,93 2.663,94 73.369,95 22.403,96 308.915,97 25.704,98 1.858,99 2.532,100 63.088,101 20.409,102 259.996,103 23.601,104 2.161,105 2.65,106 62.203,107 20.933,108 300.001,109 24.259,110 2.039,111 2.848,112 70.018,113 23.502,114 294.772,115 27.873,116 69,117 75,118 0.244,119 0.537,120 0.657,121 0.756,122 0.78,123 0.795,124 3.874,125 0.93,126 -0.89,127 -1,128 -1.1,129 41,133 2,134 8,135 2,136 14,137 6,141 2,144 22,147 4,149 2,150 2,151 28,153 4,154 6,155 4,156 6,157 24,159 1,160 4,161 2,162 4,163 6,164 12,167 4,169 6,170 2,171 12,172 4,173 2,174 8,176 2,177 3,178 12,179 2,181 6,183 6,184 2,185 12,186 4,187 2,191 5,192 12,194 4,196 8,198 2,199 4,200 14,203 4,204 5160,205 31.756,206 31.756,207 31.756,208 31.756,209 31.756,210 29.039,211 20.46,212 18.18,213 32.362,214 25.445,215 25.445,216 25.445,217 25.445,218 25.445,219 21.311,220 23.081,221 8.405,222 26.641,223 4.751,224 2.8,225 1.998,226 1.343,227 1.181,228 1.084,229 4.581,231 1716,232 4.359,234 899.04,236 483.343,237 2.486,238 91.347,239 0.25,240 0.33,241 0.5,242 0.7,243 1,244 0.33,245 0.5,246 0.52,247 105,248 781,249 4.439,250 4.683,251 6.765,252 4.155,253 3.229,254 4.352,255 3.679,256 10.975,257 3.024,258 4.438,259 3.683,260 6.717,261 4.103,262 3.157,263 4.352,264 1.217,265 10.784,266 3.014,267 4.232,268 3.589,269 6.249,270 3.965,271 2.967,272 3.433,273 1.058,274 9.416,275 2.93,276 4.165,277 3.531,278 6.247,279 3.956,280 2.96,281 3.429,282 1.058,283 9.409,284 2.914,285 3.945,286 3.197,287 5.927,288 3.586,289 2.595,290 3.188,291 0.487,292 8.25,293 2.575,294 3.925,295 2.932,296 5.901,297 3.576,298 2.575,299 3.108,301 8.17,302 2.571,303 3.484,304 2.862,305 5.889,306 3.377,307 2.476,308 2.487,310 8.013,311 2.21,312 3.31,313 2.86,314 5.76,315 3.236,316 2.302,317 2.427,319 7.424,320 2.135,321 3.192,322 2.568,323 5.421,324 3.033,325 2.129,326 2.427,328 6.741,329 1.887,330 3.118,331 2.549,332 5.259,333 2.858,334 1.965,335 2.325,337 6.245,338 1.741,339 5.018}
{0 CHEMBL457221,1 1.077,2 -0.111,3 -0.034,4 0.878,5 6,6 -0.032,7 -0.025,8 1.089,9 -0.01,10 -1.135,11 0.942,12 1.11,13 1.679,14 13.718,15 -0.723,16 0.523,17 137.059,18 7.953,19 0.286,20 4.382,21 4.47,22 3.987,23 3.848,24 5.57,25 3.847,26 4.934,27 5.045,28 4.418,29 4.265,30 6.101,31 4.244,32 5.319,33 5.485,34 4.643,35 4.452,36 6.59,37 4.41,38 5.411,39 5.591,40 4.616,41 4.462,42 6.712,43 4.407,44 5.407,45 5.582,46 4.655,47 4.455,48 6.79,49 4.412,50 5.39,51 5.559,52 4.629,53 4.481,54 6.717,55 4.448,56 5.473,57 5.646,58 4.642,59 4.541,60 6.793,61 4.499,62 5.52,63 5.719,64 4.578,65 4.536,66 6.804,67 4.46,68 0.349,69 0.972,70 15.086,71 7.167,72 57.881,73 7.985,74 0.751,75 1.583,76 31.504,77 12.187,78 104.992,79 13.786,80 1.837,81 2.075,82 52.002,83 16.388,84 199.5,85 19.852,86 2.065,87 2.208,88 62.007,89 17.119,90 280.701,91 20.627,92 2.168,93 2.134,94 65.887,95 17.938,96 319.852,97 20.852,98 1.918,99 2.118,100 57.274,101 17.626,102 262.138,103 21.01,104 2.168,105 2.255,106 57.249,107 18.647,108 285.728,109 22.714,110 2.208,111 2.354,112 65.913,113 19.926,114 302.871,115 24.756,116 69,117 59,118 0.264,119 0.559,120 0.671,121 0.747,122 0.768,123 0.768,124 3.693,125 0.951,126 0.35,127 0.18,128 -0.04,129 36.6,133 2,134 8,135 2,136 10,137 2,141 2,144 12,147 4,149 2,150 2,151 12,153 4,154 6,155 4,156 6,157 6,159 1,160 4,161 2,162 4,163 6,167 2,169 6,170 2,171 10,173 2,174 4,176 2,177 3,178 8,179 2,181 4,183 6,184 2,185 10,186 4,187 2,191 5,192 8,194 4,196 6,198 2,199 4,200 6,203 2,204 3040,205 26.137,206 26.137,207 26.137,208 26.137,209 26.137,210 24.451,211 20.46,212 15.188,213 26.744,214 20.503,215 20.503,216 20.503,217 20.503,218 20.503,219 18.022,220 23.081,221 6.99,222 21.699,223 4.471,224 2.595,225 1.884,226 1.402,227 1.268,228 1.268,229 4.381,231 1134,232 4.123,234 566.794,237 1.93,238 85.857,239 0.25,240 0.5,241 0.5,242 0.6,243 1,244 0.33,245 0.5,246 0.53,247 89,248 535,249 4.259,250 4.683,251 6.764,252 4.153,253 3.228,254 3.677,255 3.679,256 10.974,257 2.996,258 4.217,259 3.682,260 6.716,261 4.097,262 3.154,263 3.677,264 1.217,265 10.782,266 2.974,267 4.096,268 3.585,269 6.026,270 3.77,271 2.772,272 3.213,273 1.058,274 8.593,275 2.755,276 4.054,277 3.527,278 6.018,279 3.758,280 2.757,281 3.134,282 1.058,283 8.548,284 2.746,285 3.488,286 3.195,287 5.907,288 3.378,289 2.482,290 2.566,291 0.487,292 8.05,293 2.211,294 3.337,295 2.928,296 5.761,297 3.241,298 2.307,299 2.539,301 7.428,302 2.141,303 3.321,304 2.572,305 5.426,306 3.072,307 2.165,308 2.471,310 6.768,311 1.941,312 3.255,313 2.554,314 5.263,315 2.921,316 2.008,317 2.298,319 6.267,320 1.846,321 3.07,322 2.179,323 4.278,324 2.73,325 1.734,326 2.113,328 4.062,329 1.704,330 2.932,331 2.178,332 4.268,333 2.689,334 1.71,335 1.955,337 4.033,338 1.634,339 4.456}
{0 CHEMBL457430,1 1.021,2 -0.117,3 -0.034,4 0.958,5 10,6 -0.037,7 -0.011,8 1.038,9 -0.017,10 -0.768,11 1.017,12 1.132,13 1.495,14 11.75,15 -0.9,16 0.81,17 118.862,18 7.735,19 0.282,20 4.326,21 4.398,22 3.878,23 3.711,24 5.514,25 3.752,26 4.904,27 5.005,28 4.29,29 4.12,30 6.088,31 4.154,32 5.253,33 5.39,34 4.535,35 4.308,36 6.599,37 4.334,38 5.356,39 5.51,40 4.501,41 4.316,42 6.667,43 4.338,44 5.368,45 5.531,46 4.472,47 4.289,48 6.751,49 4.303,50 5.329,51 5.503,52 4.414,53 4.29,54 6.621,55 4.288,56 5.362,57 5.54,58 4.438,59 4.32,60 6.615,61 4.321,62 5.374,63 5.546,64 4.445,65 4.303,66 6.755,67 4.3,68 0.423,69 0.833,70 14.046,71 6.671,72 59.186,73 7.417,74 1.203,75 1.327,76 28.232,77 10.637,78 125.328,79 12.278,80 2.339,81 1.7,82 44.053,83 13.787,84 233.114,85 17.216,86 2.475,87 1.781,88 50.628,89 14.384,90 263.314,91 18.164,92 2.789,93 1.753,94 52.705,95 14.219,96 302.069,97 18.272,98 2.324,99 1.746,100 50.015,101 14.296,102 266.082,103 18.612,104 2.268,105 1.804,106 51.759,107 14.742,108 270.177,109 19.186,110 2.528,111 1.795,112 52.421,113 14.705,114 299.154,115 19.305,116 74,117 56,118 0.24,119 0.537,120 0.704,121 0.833,122 0.907,123 0.943,124 3.616,125 0.879,126 0.06,127 -0.09,128 -0.29,129 36.4,132 1,133 2,134 8,135 2,136 7,137 3,141 1,144 11,146 3,147 2,151 14,152 3,153 4,154 7,155 2,157 12,159 1,160 6,161 5,162 2,164 6,166 4,167 8,169 5,170 2,171 1,172 2,173 2,174 7,176 3,177 2,178 2,180 1,181 8,183 2,184 2,185 3,187 1,190 5,191 3,192 4,196 7,198 4,199 2,200 4,204 2380,205 24.231,206 24.231,207 24.231,208 24.231,209 24.231,210 22.853,211 17.973,212 13.788,213 24.645,214 18.94,215 18.94,216 18.94,217 18.94,218 18.94,219 16.864,220 19.314,221 6.17,222 19.781,223 4.549,224 2.694,225 1.651,226 0.845,227 0.387,228 0.163,229 4.305,231 899,232 3.808,234 444.436,236 169.874,237 1.778,238 81.606,239 0.25,240 0.5,241 0.5,242 0.6,243 1,244 0.33,245 0.5,246 0.53,247 84,248 423,249 4.551,250 3.761,251 6.796,252 4.19,253 3.24,254 4.468,255 1.674,256 11.141,257 3.11,258 4.232,259 3.599,260 6.666,261 4.106,262 3.136,263 3.293,264 1.392,265 10.675,266 3.038,267 4.121,268 3.461,269 6.639,270 4.05,271 3.077,272 3.181,273 1.392,274 10.443,275 2.944,276 3.806,277 2.975,278 6.018,279 3.505,280 2.554,281 3.092,282 0.532,283 8.497,284 2.424,285 3.494,286 2.876,287 5.798,288 3.354,289 2.377,290 2.521,291 0.532,292 7.602,293 2.321,294 3.324,295 2.671,296 5.632,297 3.252,298 2.286,299 2.427,301 7.256,302 2.189,303 3.118,304 2.592,305 5.278,306 3.01,307 2.083,308 2.335,310 6.28,311 1.915,312 3.1,313 2.557,314 5.23,315 2.937,316 1.997,317 2.145,319 6.06,320 1.861,321 3.003,322 1.865,323 4.53,324 2.618,325 1.618,326 2.046,328 4.32,329 1.618,330 2.958,331 1.799,332 4.1,333 2.498,334 1.517,335 1.994,337 3.573,338 1.475,339 4.854}
{0 CHEMBL458489,1 1.024,2 -0.095,3 -0.016,4 0.884,5 6,6 -0.025,7 -0.036,8 1.084,9 -0.042,10 -1.655,11 0.949,12 1.04,13 1.58,14 13.718,15 0.571,16 0.326,17 133.16,18 8.212,19 0.286,20 4.363,21 4.43,22 3.995,23 3.823,24 5.573,25 3.834,26 4.919,27 5.008,28 4.431,29 4.225,30 6.142,31 4.224,32 5.284,33 5.423,34 4.657,35 4.394,36 6.613,37 4.378,38 5.354,39 5.5,40 4.629,41 4.379,42 6.703,43 4.361,44 5.321,45 5.457,46 4.654,47 4.371,48 6.783,49 4.365,50 5.335,51 5.478,52 4.632,53 4.436,54 6.703,55 4.422,56 5.437,57 5.592,58 4.648,59 4.509,60 6.797,61 4.481,62 5.496,63 5.68,64 4.584,65 4.499,66 6.802,67 4.438,68 0.415,69 0.887,70 13.822,71 7.369,72 63.606,73 7.561,74 1.007,75 1.448,76 30.143,77 12.322,78 125.997,79 12.76,80 2.185,81 1.883,82 49.609,83 16.431,84 216.509,85 18.295,86 2.403,87 1.941,88 59.216,89 17.291,90 287.988,91 18.349,92 2.389,93 1.892,94 58.022,95 16.671,96 335.407,97 17.581,98 2.159,99 1.977,100 53.035,101 17.114,102 267.431,103 18.983,104 2.41,105 2.156,106 53.629,107 18.403,108 299.83,109 21.249,110 2.527,111 2.251,112 64.264,113 19.963,114 313.574,115 23.634,116 69,117 59,118 0.25,119 0.534,120 0.649,121 0.743,122 0.765,123 0.765,124 3.693,125 0.937,126 -0.46,127 -0.59,128 -0.73,129 37.7,133 2,134 8,135 2,136 10,137 2,141 2,144 12,146 2,147 6,151 12,153 8,154 10,156 2,157 6,159 3,160 10,162 4,167 4,169 8,171 8,173 4,174 4,177 3,178 8,179 2,181 4,183 8,185 10,186 4,187 3,191 4,192 8,194 4,196 6,198 6,200 6,203 2,204 3040,205 26.137,206 26.137,207 26.137,208 26.137,209 26.137,210 24.451,211 17.76,212 15.188,213 26.864,214 20.503,215 20.503,216 20.503,217 20.503,218 20.503,219 18.022,220 17.809,221 6.99,222 21.907,223 4.528,224 2.736,225 2.003,226 1.413,227 1.275,228 1.275,229 4.381,231 1134,232 4.123,234 566.794,237 1.93,238 91.554,239 0.25,240 0.33,241 0.33,242 0.6,243 1,244 0.33,245 0.5,246 0.48,247 90,248 535,249 4.259,250 4.684,251 6.764,252 4.142,253 3.228,254 3.677,255 3.679,256 10.974,257 2.95,258 4.217,259 3.756,260 6.716,261 4.084,262 3.154,263 3.677,264 1.674,265 10.782,266 2.924,267 4.096,268 3.699,269 6.026,270 3.759,271 2.772,272 3.213,273 1.674,274 8.593,275 2.728,276 4.054,277 3.574,278 6.018,279 3.748,280 2.757,281 3.134,282 1.217,283 8.548,284 2.722,285 3.488,286 3.224,287 5.907,288 3.377,289 2.482,290 2.566,291 0.487,292 8.05,293 2.21,294 3.337,295 2.949,296 5.761,297 3.239,298 2.307,299 2.539,301 7.428,302 2.134,303 3.321,304 2.623,305 5.426,306 3.055,307 2.165,308 2.471,310 6.768,311 1.898,312 3.255,313 2.617,314 5.263,315 2.904,316 2.008,317 2.298,319 6.267,320 1.809,321 3.07,322 2.186,323 4.278,324 2.722,325 1.734,326 2.113,328 4.062,329 1.69,330 2.932,331 2.184,332 4.268,333 2.682,334 1.71,335 1.955,337 4.033,338 1.621,339 5.194}
{0 CHEMBL502001,1 1.072,2 -0.157,3 -0.049,4 0.951,5 1,6 -0.04,7 -0.052,8 0.949,9 -0.045,10 -0.473,11 1.05,12 1.018,13 1.587,14 8.889,15 -4.12,16 16.974,17 84.189,18 7.36,20 4.122,21 4.208,22 3.605,23 3.366,24 5.304,25 3.429,26 4.72,27 4.845,28 4.017,29 3.766,30 5.889,31 3.822,32 5.077,33 5.228,34 4.27,35 3.973,36 6.447,37 4.02,38 5.193,39 5.366,40 4.24,41 4.031,42 6.484,43 4.055,44 5.211,45 5.395,46 4.221,47 4.04,48 6.585,49 4.04,50 5.196,51 5.404,52 4.09,53 4.021,54 6.451,55 3.993,56 5.154,57 5.372,58 3.994,59 3.948,60 6.377,61 3.913,62 5.063,63 5.282,64 3.931,65 3.798,66 6.473,67 3.765,68 0.464,69 0.623,70 12.925,71 4.597,72 62.074,73 6.106,74 1.21,75 0.931,76 26.006,77 6.952,78 125.607,79 10,80 2.273,81 1.139,82 39.708,83 8.767,84 243.374,85 13.337,86 2.466,87 1.194,88 45.546,89 9.448,90 266.721,91 14.916,92 2.682,93 1.214,94 46.873,95 9.723,96 292.057,97 15.534,98 2.337,99 1.189,100 46.243,101 9.73,102 267.193,103 15.805,104 2.216,105 1.102,106 44.744,107 9.001,108 265.266,109 15.014,110 2.231,111 0.947,112 41.281,113 7.729,114 284.707,115 13.406,116 99,117 40,118 0.273,119 0.515,120 0.75,121 0.871,122 0.916,123 0.942,124 3.341,125 0.905,126 2.33,127 2.06,128 1.64,129 27.8,130 1,132 1,133 2,134 8,135 2,141 1,146 2,147 1,149 1,150 1,152 1,154 8,155 3,161 6,162 2,166 4,167 2,169 5,170 2,171 1,173 1,174 1,176 3,177 3,180 1,183 1,184 3,187 1,190 4,191 4,192 1,198 2,199 4,200 1,204 1106,205 17.593,206 17.593,207 17.593,208 17.593,209 17.593,210 17.386,211 18.578,212 9.928,213 17.936,214 13.508,215 13.508,216 13.508,217 13.508,218 13.508,219 13.197,220 20.808,221 4.366,222 14.241,223 4.167,224 2.761,225 1.397,226 0.695,227 0.435,228 0.287,229 3.995,231 479,232 3.606,234 189.793,237 1.243,238 69.804,239 0.5,240 0.5,241 0.67,242 0.7,243 1,244 0.5,245 0.5,246 0.62,247 65.5,248 240,249 4.234,250 3.656,251 6.788,252 4.183,253 3.231,254 3.241,255 1.907,256 11.107,257 3.068,258 4.121,259 3.547,260 6.65,261 4.07,262 3.119,263 3.126,264 1.392,265 10.451,266 2.959,267 3.624,268 3.419,269 6.013,270 3.505,271 2.548,272 2.726,273 1.392,274 8.475,275 2.428,276 3.405,277 2.957,278 5.796,279 3.296,280 2.343,281 2.434,282 0.532,283 7.579,284 2.229,285 3.283,286 2.668,287 5.281,288 3.117,289 2.138,290 2.295,291 0.532,292 6.31,293 2.099,294 3.074,295 2.563,296 5.231,297 2.972,298 2.016,299 2.075,300 0.149,301 6.067,302 1.894,303 2.996,304 2.548,305 4.643,306 2.927,307 1.977,308 1.996,310 4.987,311 1.854,312 2.124,313 1.758,314 4.018,315 2.012,316 1.106,317 1.115,319 2.772,320 0.991,321 1.874,322 1.49,323 3.687,324 1.767,325 0.856,326 0.863,328 1.902,329 0.77,330 1.553,331 1.287,332 3.282,333 1.402,334 0.533,335 0.538,337 1.078,338 0.457,339 4.155}
{0 CHEMBL503116,1 1.144,2 -0.157,3 -0.069,4 0.901,5 4,6 -0.069,7 0.036,8 1.04,9 -0.015,10 -1.274,11 0.944,12 1.173,13 1.674,14 15.163,15 -0.756,16 0.572,17 149.986,18 7.908,19 0.261,20 4.49,21 4.575,22 4.087,23 3.917,24 5.681,25 3.927,26 5.045,27 5.164,28 4.507,29 4.323,30 6.207,31 4.318,32 5.379,33 5.531,34 4.734,35 4.527,36 6.658,37 4.501,38 5.502,39 5.674,40 4.715,41 4.575,42 6.786,43 4.525,44 5.535,45 5.717,46 4.76,47 4.578,48 6.901,49 4.527,50 5.498,51 5.671,52 4.713,53 4.574,54 6.808,55 4.539,56 5.574,57 5.751,58 4.722,59 4.607,60 6.878,61 4.577,62 5.604,63 5.79,64 4.737,65 4.623,66 6.914,67 4.57,68 0.418,69 1.062,70 16.948,71 7.898,72 57.917,73 8.864,74 1.016,75 1.69,76 36.405,77 13.026,78 118.083,79 14.888,80 2.002,81 2.188,82 54.185,83 17.118,84 201.813,85 20.639,86 2.233,87 2.406,88 65.976,89 18.677,90 282.295,91 22.934,92 2.574,93 2.38,94 73.491,95 20.14,96 337.175,97 24.639,98 2.135,99 2.329,100 63.119,101 19.123,102 269.715,103 23.601,104 2.578,105 2.425,106 64.338,107 19.397,108 327.352,109 24.108,110 2.709,111 2.502,112 70.627,113 20.999,114 324.986,115 26.375,116 117,117 65,118 0.258,119 0.571,120 0.717,121 0.785,122 0.793,123 0.793,124 3.788,125 0.936,126 0.83,127 0.64,128 0.36,129 35.4,132 2,133 2,134 8,135 2,136 8,137 2,138 2,141 2,144 8,147 8,149 2,150 2,151 8,153 8,154 6,155 4,156 6,157 4,159 1,160 4,161 2,162 4,163 4,166 2,167 2,169 8,170 2,171 10,173 2,174 4,176 2,177 3,178 8,179 2,181 4,183 6,184 2,185 6,186 4,187 2,190 4,191 5,192 8,194 2,195 2,196 8,198 2,199 4,200 4,203 2,204 4030,205 28.773,206 28.773,207 28.773,208 28.773,209 28.773,210 27.142,211 29.086,212 16.439,213 29.737,214 22.324,215 22.324,216 22.324,217 22.324,218 22.324,219 19.688,220 32.383,221 7.394,222 23.897,223 4.63,224 2.595,225 1.652,226 1.209,227 1.158,228 1.158,229 4.473,231 1370,232 4.472,234 631.614,237 2.189,238 94.669,239 0.25,240 0.17,241 0.33,242 0.6,243 1,244 0.33,245 0.5,246 0.45,247 99,248 652,249 4.277,250 4.683,251 6.764,252 4.153,253 3.229,254 3.804,255 3.679,256 10.975,257 2.999,258 4.252,259 3.683,260 6.716,261 4.099,262 3.155,263 3.804,264 1.217,265 10.783,266 2.979,267 4.155,268 3.589,269 6.068,270 3.825,271 2.836,272 3.231,273 1.058,274 8.786,275 2.794,276 4.099,277 3.531,278 6.061,279 3.815,280 2.824,281 3.163,282 1.058,283 8.755,284 2.785,285 3.651,286 3.196,287 5.909,288 3.379,289 2.487,290 2.942,291 0.86,292 8.061,293 2.215,294 3.639,295 2.93,296 5.761,297 3.29,298 2.346,299 2.922,300 0.86,301 7.433,302 2.205,303 3.48,304 2.824,305 5.444,306 3.283,307 2.338,308 2.484,309 0.487,310 6.922,311 2.193,312 3.305,313 2.823,314 5.314,315 3.213,316 2.273,317 2.31,319 6.674,320 2.118,321 3.154,322 2.567,323 5.227,324 3.001,325 2.093,326 2.191,328 6.387,329 1.86,330 3.007,331 2.549,332 5.191,333 2.837,334 1.945,335 2.064,337 6.118,338 1.716,339 5.699}
{0 CHEMBL505576,1 1.047,2 -0.063,3 -0.041,4 0.855,5 6,6 -0.047,7 0.022,8 1.095,9 -0.01,10 -1.646,11 0.945,12 1.262,13 1.554,14 14.976,15 1.544,16 2.383,17 143.242,18 7.929,19 0.273,20 4.434,21 4.508,22 4.037,23 3.897,24 5.618,25 3.898,26 4.998,27 5.104,28 4.48,29 4.304,30 6.184,31 4.294,32 5.342,33 5.478,34 4.703,35 4.488,36 6.657,37 4.461,38 5.454,39 5.617,40 4.66,41 4.481,42 6.753,43 4.438,44 5.398,45 5.556,46 4.677,47 4.435,48 6.803,49 4.414,50 5.364,51 5.503,52 4.683,53 4.475,54 6.74,55 4.465,56 5.501,57 5.654,58 4.678,59 4.545,60 6.865,61 4.522,62 5.52,63 5.7,64 4.627,65 4.555,66 6.806,67 4.494,68 0.369,69 0.964,70 15.825,71 8.058,72 58.396,73 8.67,74 0.971,75 1.573,76 34.44,77 13.447,78 125.236,79 14.75,80 2.081,81 2.038,82 52.243,83 17.717,84 204.912,85 20.2,86 2.359,87 2.158,88 65.624,89 19.25,90 281.156,91 21.784,92 2.371,93 2.035,94 63.892,95 17.977,96 335.207,97 20.208,98 1.975,99 2.046,100 54.578,101 17.65,102 244.778,103 20.07,104 2.562,105 2.24,106 59.301,107 18.957,108 325.016,109 21.923,110 2.352,111 2.329,112 65.302,113 20.543,114 304.463,115 24.58,116 105,117 63,118 0.242,119 0.539,120 0.677,121 0.746,122 0.755,123 0.755,124 3.742,125 0.95,126 -0.86,127 -0.97,128 -1.07,129 37.3,130 2,133 2,134 8,135 2,136 8,137 4,141 2,144 14,146 2,147 6,151 16,153 8,154 10,156 2,157 10,159 3,160 10,162 4,164 2,167 4,169 8,171 8,173 4,174 8,177 3,178 8,179 2,181 4,183 8,185 10,186 4,187 3,191 4,192 8,194 4,196 6,198 6,200 10,203 2,204 3548,205 27.032,206 27.032,207 27.032,208 27.032,209 27.032,210 25.297,211 22.611,212 15.361,213 27.759,214 21.435,215 21.435,216 21.435,217 21.435,218 21.435,219 18.831,220 20.75,221 7.063,222 22.84,223 4.675,224 2.766,225 1.88,226 1.433,227 1.38,228 1.38,229 4.426,231 1296,232 4.243,234 602.607,237 2.075,238 93.076,239 0.25,240 0.33,241 0.33,242 0.7,243 1,244 0.33,245 0.5,246 0.49,247 94,248 614,249 4.266,250 4.684,251 6.764,252 4.143,253 3.229,254 3.76,255 3.679,256 10.974,257 2.951,258 4.233,259 3.757,260 6.716,261 4.085,262 3.154,263 3.76,264 1.674,265 10.782,266 2.926,267 4.13,268 3.7,269 6.034,270 3.79,271 2.801,272 3.231,273 1.674,274 8.621,275 2.763,276 4.082,277 3.575,278 6.025,279 3.78,280 2.788,281 3.166,282 1.217,283 8.579,284 2.756,285 3.657,286 3.224,287 5.908,288 3.378,289 2.485,290 2.99,291 0.487,292 8.052,293 2.263,294 3.648,295 2.949,296 5.761,297 3.29,298 2.328,299 2.968,301 7.429,302 2.263,303 3.481,304 2.637,305 5.429,306 3.286,307 2.308,308 2.485,310 6.794,311 2.209,312 3.306,313 2.635,314 5.268,315 3.221,316 2.262,317 2.311,319 6.337,320 2.127,321 3.161,322 2.573,323 5.015,324 3.002,325 2.098,326 2.193,328 5.973,329 1.844,330 3.008,331 2.569,332 5.011,333 2.832,334 1.95,335 2.046,337 5.921,338 1.698,339 4.987}
{0 CHEMBL509180,1 1.067,2 -0.069,3 -0.047,4 0.864,5 8,6 -0.062,7 -0.005,8 1.044,9 -0.04,10 -1.657,11 0.925,12 1.117,13 1.538,14 15.447,15 2.388,16 5.703,17 166.06,18 8.231,19 0.423,20 4.525,21 4.593,22 4.169,23 4.048,24 5.716,25 4.049,26 5.078,27 5.166,28 4.612,29 4.47,30 6.274,31 4.459,32 5.439,33 5.576,34 4.839,35 4.661,36 6.721,37 4.634,38 5.523,39 5.665,40 4.831,41 4.664,42 6.837,43 4.633,44 5.526,45 5.669,46 4.834,47 4.612,48 6.951,49 4.597,50 5.503,51 5.653,52 4.768,53 4.603,54 6.838,55 4.588,56 5.548,57 5.693,58 4.824,59 4.697,60 6.882,61 4.675,62 5.668,63 5.833,64 4.883,65 4.783,66 6.978,67 4.734,68 0.354,69 1.033,70 15.501,71 8.586,72 58.347,73 8.812,74 0.917,75 1.739,76 33.14,77 14.761,78 118.672,79 15.11,80 2.095,81 2.354,82 54.504,83 20.34,84 214.557,85 22.25,86 2.21,87 2.513,88 64.545,89 22.093,90 267.971,91 23.139,92 2.39,93 2.469,94 67.091,95 21.557,96 328.872,97 22.43,98 2.296,99 2.405,100 62.089,101 20.657,102 291.76,103 22.044,104 2.261,105 2.545,106 57.26,107 21.46,108 293.359,109 23.64,110 2.35,111 2.897,112 69.21,113 25.173,114 305.977,115 28.215,116 69,117 75,118 0.232,119 0.515,120 0.636,121 0.742,122 0.785,123 0.8,124 3.874,125 0.919,126 -1.7,127 -1.77,128 -1.79,129 42,133 2,134 8,135 2,136 14,137 6,141 2,144 22,146 2,147 6,151 28,153 8,154 10,156 2,157 24,159 3,160 14,162 4,164 12,167 12,169 8,171 8,172 4,173 4,174 8,177 3,178 8,179 2,181 4,183 8,185 14,186 4,187 3,191 4,192 16,194 6,196 10,198 6,200 12,203 6,204 4944,205 31.861,206 31.861,207 31.861,208 31.861,209 31.861,210 29.104,211 17.76,212 18.306,213 32.588,214 25.445,215 25.445,216 25.445,217 25.445,218 25.445,219 21.293,220 17.809,221 8.403,222 26.85,223 4.802,224 2.925,225 2.121,226 1.42,227 1.136,228 1.037,229 4.581,231 1592,232 4.359,234 857.983,236 458.237,237 2.305,238 99.06,239 0.25,240 0.17,241 0.33,242 0.7,243 1,244 0.33,245 0.5,246 0.47,247 106,248 726,249 4.551,250 4.684,251 6.774,252 4.165,253 3.237,254 4.468,255 3.679,256 11.02,257 3.104,258 4.551,259 3.768,260 6.735,261 4.138,262 3.178,263 4.468,264 1.674,265 10.884,266 3.104,267 4.224,268 3.722,269 6.649,270 4.07,271 3.089,272 3.298,273 1.674,274 10.636,275 2.927,276 4.149,277 3.589,278 6.638,279 4.034,280 3.066,281 3.276,282 1.217,283 10.573,284 2.897,285 3.8,286 3.235,287 5.912,288 3.412,289 2.499,290 3.141,291 0.487,292 8.089,293 2.368,294 3.785,295 2.968,296 5.765,297 3.399,298 2.42,299 3.078,301 7.517,302 2.366,303 3.483,304 2.879,305 5.682,306 3.372,307 2.418,308 2.487,310 7.489,311 2.21,312 3.309,313 2.867,314 5.665,315 3.228,316 2.29,317 2.427,319 7.345,320 2.127,321 3.19,322 2.61,323 5.406,324 3.005,325 2.103,326 2.427,328 6.653,329 1.848,330 3.118,331 2.602,332 5.254,333 2.838,334 1.953,335 2.324,337 6.208,338 1.708,339 4.775}
{0 CHEMBL509915,1 1.098,2 -0.143,3 -0.06,4 0.905,5 4,6 -0.066,7 0.028,8 1.061,9 -0.02,10 -1.794,11 0.95,12 1.185,13 1.58,14 15.163,15 0.538,16 0.29,17 146.086,18 8.139,19 0.261,20 4.472,21 4.539,22 4.095,23 3.894,24 5.685,25 3.916,26 5.032,27 5.13,28 4.519,29 4.284,30 6.244,31 4.299,32 5.346,33 5.472,34 4.747,35 4.473,36 6.68,37 4.472,38 5.45,39 5.591,40 4.727,41 4.502,42 6.777,43 4.484,44 5.46,45 5.609,46 4.763,47 4.504,48 6.899,49 4.486,50 5.447,51 5.598,52 4.716,53 4.528,54 6.795,55 4.512,56 5.539,57 5.692,58 4.728,59 4.565,60 6.884,61 4.554,62 5.562,63 5.726,64 4.742,65 4.58,66 6.906,67 4.546,68 0.489,69 0.982,70 15.686,71 8.12,72 62.507,73 8.452,74 1.284,75 1.562,76 35.251,77 13.18,78 138.932,79 13.897,80 2.351,81 1.992,82 51.693,83 17.17,84 217.454,85 19.04,86 2.575,87 2.138,88 63.046,89 18.863,90 288.385,91 20.641,92 2.857,93 2.148,94 65.801,95 18.915,96 351.495,97 21.507,98 2.359,99 2.176,100 58.971,101 18.814,102 272.072,103 21.8,104 2.912,105 2.278,106 61.072,107 19.268,108 348.243,109 22.3,110 2.957,111 2.358,112 66.712,113 20.643,114 326.919,115 24.451,116 117,117 65,118 0.245,119 0.541,120 0.699,121 0.782,122 0.79,123 0.79,124 3.788,125 0.924,126 0.02,127 -0.13,128 -0.33,129 36.4,132 2,133 2,134 8,135 2,136 8,137 2,138 2,141 2,144 8,146 2,147 10,151 8,153 12,154 10,156 2,157 4,159 3,160 8,162 4,166 4,167 4,169 8,171 8,173 4,174 4,177 3,178 8,179 2,181 4,183 8,185 6,186 4,187 3,190 4,191 4,192 8,194 2,195 2,196 8,198 6,200 4,203 2,204 4030,205 28.773,206 28.773,207 28.773,208 28.773,209 28.773,210 27.142,211 26.387,212 16.439,213 29.857,214 22.324,215 22.324,216 22.324,217 22.324,218 22.324,219 19.688,220 27.112,221 7.394,222 24.105,223 4.687,224 2.772,225 1.754,226 1.214,227 1.162,228 1.162,229 4.473,231 1370,232 4.472,234 631.614,237 2.189,238 100.466,239 0.25,240 0.33,241 0.33,242 0.6,243 1,244 0.17,246 0.38,247 100,248 652,249 4.277,250 4.684,251 6.764,252 4.143,253 3.229,254 3.804,255 3.679,256 10.975,257 2.952,258 4.252,259 3.758,260 6.716,261 4.086,262 3.155,263 3.804,264 1.674,265 10.783,266 2.928,267 4.155,268 3.702,269 6.068,270 3.818,271 2.836,272 3.231,273 1.674,274 8.786,275 2.775,276 4.099,277 3.576,278 6.061,279 3.808,280 2.824,281 3.163,282 1.217,283 8.755,284 2.768,285 3.651,286 3.226,287 5.909,288 3.378,289 2.487,290 2.942,291 0.86,292 8.061,293 2.211,294 3.639,295 2.952,296 5.761,297 3.28,298 2.346,299 2.922,300 0.86,301 7.433,302 2.181,303 3.48,304 2.829,305 5.444,306 3.272,307 2.338,308 2.484,309 0.487,310 6.922,311 2.17,312 3.305,313 2.827,314 5.314,315 3.21,316 2.273,317 2.31,319 6.674,320 2.114,321 3.154,322 2.616,323 5.227,324 2.991,325 2.093,326 2.191,328 6.387,329 1.834,330 3.007,331 2.609,332 5.191,333 2.825,334 1.945,335 2.064,337 6.118,338 1.69,339 5.357}
{0 CHEMBL516152,1 1.054,2 -0.079,3 -0.034,4 0.869,5 7,6 -0.034,7 -0.01,8 0.976,9 -0.042,10 -1.074,11 0.922,12 1.092,13 1.598,14 12.487,15 -1.816,16 3.296,17 131.913,18 7.543,19 0.262,20 4.412,21 4.503,22 3.945,23 3.805,24 5.578,25 3.833,26 4.989,27 5.115,28 4.35,29 4.215,30 6.146,31 4.23,32 5.338,33 5.498,34 4.574,35 4.418,36 6.585,37 4.423,38 5.465,39 5.64,40 4.594,41 4.469,42 6.702,43 4.469,44 5.528,45 5.705,46 4.631,47 4.483,48 6.912,49 4.478,50 5.538,51 5.735,52 4.547,53 4.488,54 6.81,55 4.461,56 5.531,57 5.734,58 4.528,59 4.503,60 6.729,61 4.469,62 5.541,63 5.745,64 4.56,65 4.481,66 6.841,67 4.452,68 0.361,69 0.971,70 15.876,71 6.937,72 51.611,73 8.351,74 1.085,75 1.534,76 31.517,77 11.159,78 112.028,79 14.041,80 2.086,81 1.964,82 48.297,83 14.409,84 207.757,85 19.168,86 2.227,87 2.115,88 56.262,89 15.761,90 249.641,91 21.253,92 2.838,93 2.167,94 61.252,95 16.388,96 334.98,97 22.452,98 2.577,99 2.18,100 62.586,101 16.915,102 306.773,103 23.405,104 2.223,105 2.2,106 61.617,107 17.356,108 280.025,109 24.032,110 2.385,111 2.188,112 62.353,113 17.27,114 296.729,115 24.22,116 99,117 60,118 0.25,119 0.569,120 0.761,121 0.867,122 0.911,123 0.936,124 3.693,125 0.893,126 0.44,127 0.27,128 0.03,129 35.6,130 1,132 1,133 2,134 8,135 2,136 7,137 3,141 2,144 11,146 2,147 2,149 2,150 2,151 14,152 1,153 2,154 8,155 3,156 2,157 12,160 3,161 6,162 2,163 3,164 6,166 4,167 5,169 7,170 2,171 6,172 2,173 3,174 4,176 3,177 3,178 5,180 1,181 4,183 2,184 3,185 7,187 1,190 4,191 4,192 9,195 1,196 7,198 3,199 4,200 7,204 2958,205 26.093,206 26.093,207 26.093,208 26.093,209 26.093,210 24.508,211 23.192,212 14.985,213 26.434,214 20.46,215 20.46,216 20.46,217 20.46,218 20.46,219 18.074,220 27.207,221 6.764,222 21.157,223 4.592,224 2.554,225 1.333,226 0.654,227 0.377,228 0.212,229 4.381,231 1028,232 4.301,234 489.435,236 186.421,237 1.988,238 83.932,239 0.25,240 0.5,241 0.5,242 0.6,243 1,244 0.33,245 0.5,246 0.53,247 90,248 487,249 4.551,250 3.673,251 6.8,252 4.202,253 3.245,254 4.468,255 1.907,256 11.146,257 3.134,258 4.242,259 3.62,260 6.732,261 4.135,262 3.164,263 3.294,264 1.392,265 10.88,266 3.068,267 4.149,268 3.51,269 6.642,270 4.059,271 3.074,272 3.222,273 1.392,274 10.596,275 2.984,276 3.793,277 3.404,278 6.016,279 3.513,280 2.553,281 3.097,282 1.058,283 8.494,284 2.449,285 3.624,286 2.953,287 5.796,288 3.414,289 2.42,290 2.726,291 0.532,292 7.585,293 2.395,294 3.405,295 2.864,296 5.674,297 3.296,298 2.339,299 2.435,300 0.532,301 7.462,302 2.229,303 3.288,304 2.668,305 5.343,306 3.118,307 2.136,308 2.427,309 0.149,310 6.508,311 2.1,312 3.139,313 2.554,314 5.257,315 2.996,316 2.028,317 2.312,319 6.198,320 1.938,321 3.118,322 2.51,323 4.643,324 2.938,325 1.98,326 2.225,328 4.987,329 1.87,330 3.043,331 1.85,332 4.498,333 2.618,334 1.618,335 2.054,337 4.224,338 1.618,339 4.602}
{0 CHEMBL52011,1 1.081,2 -0.242,3 -0.022,4 1.031,6 -0.028,7 0.009,8 0.813,9 -0.053,11 1.182,12 1.03,13 1.617,14 8.13,15 -3.516,16 12.359,17 74.511,18 7.965,20 3.956,21 4.024,22 3.538,23 3.276,24 5.171,25 3.301,26 4.534,27 4.626,28 4.019,29 3.72,30 5.705,31 3.73,32 4.955,33 5.095,34 4.306,35 3.935,36 6.441,37 3.918,38 5.011,39 5.178,40 4.175,41 3.928,42 6.407,43 3.856,44 4.891,45 5.082,46 3.982,47 3.763,48 6.192,49 3.689,50 4.735,51 4.925,52 3.739,53 3.588,54 6.087,55 3.564,56 4.713,57 4.892,58 3.71,59 3.517,60 6.118,61 3.528,62 4.68,63 4.876,64 3.56,65 3.428,66 6.165,67 3.411,68 0.481,69 0.548,70 11.021,71 4.642,72 79.716,73 5.145,74 0.884,75 0.873,76 24.063,77 7.619,78 134.215,79 8.904,80 2.114,81 1.099,82 40.243,83 10.075,84 274.489,85 12.609,86 2.195,87 1.1,88 47.919,89 10.624,90 293.772,91 13.348,92 1.792,93 0.938,94 46.336,95 8.986,96 244.674,97 12.071,98 1.61,99 0.788,100 32.823,101 7.091,102 221.527,103 10.082,104 1.723,105 0.733,106 28.434,107 6.177,108 224.239,109 9.151,110 1.607,111 0.675,112 27.873,113 5.818,114 252.051,115 8.977,116 69,117 35,118 0.293,119 0.466,120 0.618,121 0.731,122 0.785,123 0.801,124 3.189,125 1.003,126 2.76,127 2.47,128 2,129 26.7,133 2,134 8,135 2,147 2,154 6,155 4,156 2,159 1,161 2,162 4,163 2,169 2,170 2,171 4,176 2,177 3,183 4,184 2,191 5,199 4,204 656,205 14.861,206 14.861,207 14.861,208 14.861,209 14.861,210 14.861,211 11.231,212 8.19,213 15.471,214 11.54,215 11.54,216 11.54,217 11.54,218 11.54,219 11.54,220 10.323,221 3.608,222 12.81,223 3.874,224 2.918,225 2.078,226 1.456,227 1.156,228 1.067,229 3.837,230 1,231 376,232 2.828,234 157.033,237 1.104,238 65.013,239 0.75,240 0.5,241 0.83,242 0.8,243 1,244 0.67,245 0.5,246 0.72,247 56,248 187,249 4.195,250 4.683,251 6.692,252 4.107,253 3.195,254 3.195,255 3.679,256 10.621,257 2.912,258 4.107,259 3.652,260 6.633,261 4.037,262 3.107,263 3.107,264 1.217,265 10.363,266 2.879,267 3.482,268 3.246,269 5.907,270 3.377,271 2.482,272 2.482,273 0.487,274 8.037,275 2.21,276 3.303,277 2.947,278 5.759,279 3.234,280 2.303,281 2.303,283 7.411,284 2.128,285 3.104,286 2.601,287 5.329,288 2.982,289 2.104,290 2.104,292 6.365,293 1.812,294 2.921,295 2.59,296 5.156,297 2.792,298 1.921,299 1.921,301 5.846,302 1.656,303 2,304 1.905,305 3.913,306 1.854,307 1,308 1,310 2.432,311 0.84,312 1.816,313 1.634,314 3.581,315 1.677,316 0.816,317 0.816,319 1.694,320 0.693,321 1.376,322 1.299,323 3.075,324 1.192,325 0.376,326 0.376,328 0.717,329 0.303,330 1.292,331 1.163,332 3.071,333 1.115,334 0.292,335 0.292,337 0.655,338 0.239,339 4.364}